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 3pno_1_A DATA FIRST_RESID 10 DATA SEQUENCE DVLDEQLAGL AKAHPSLTLH QDPVYVTRAD APVAGKVALL SGGGSGNEPM DATA SEQUENCE HCGYIGQGML SGACPGEIFT SPTPDKIFEC AMQVDGGEGV LLIIKNYTGD DATA SEQUENCE ILNFETATEL LHDSGVKVTT VVIDDDVAVK DSLYTAGRRG VANTVLIEKL DATA SEQUENCE VGAAAERGDS LDACAELGRK LNNQGHSIGI ALGACXXXXX XXXXXXLADN DATA SEQUENCE EMEFGVGIHG EPGIDRRPFS SLDQTVDEMF DTLLVNGSYH RTLRFWDYQQ DATA SEQUENCE GSWQEEQQTK QPLQSGDRVI ALVNNLGATP LSELYGVYNR LTTRCQQAGL DATA SEQUENCE TIERNLIGAY CTSLDMTGFS ITLLKVDDET LALWDAPVHT PALNWGK 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.286 176.300 -0.023 0.000 2.045 10 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 10 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 11 V N 0.210 120.108 119.914 -0.026 0.000 2.332 11 V HA -0.197 3.954 4.120 0.052 0.000 0.248 11 V C 2.194 178.271 176.094 -0.028 0.000 1.055 11 V CA 1.390 63.674 62.300 -0.027 0.000 1.038 11 V CB -0.802 31.003 31.823 -0.031 0.000 0.651 11 V HN 0.179 nan 8.190 nan 0.000 0.450 12 L N 1.061 122.266 121.223 -0.030 0.000 2.046 12 L HA -0.111 4.260 4.340 0.052 0.000 0.208 12 L C 2.349 179.208 176.870 -0.019 0.000 1.077 12 L CA 2.394 57.218 54.840 -0.027 0.000 0.747 12 L CB -0.849 41.193 42.059 -0.029 0.000 0.896 12 L HN 0.338 nan 8.230 nan 0.000 0.432 13 D N -0.466 119.922 120.400 -0.019 0.000 2.097 13 D HA -0.208 4.463 4.640 0.052 0.000 0.195 13 D C 2.077 178.366 176.300 -0.019 0.000 0.989 13 D CA 1.466 55.455 54.000 -0.019 0.000 0.827 13 D CB -0.125 40.662 40.800 -0.021 0.000 0.966 13 D HN 0.468 nan 8.370 nan 0.000 0.456 14 E N 0.484 120.673 120.200 -0.020 0.000 2.077 14 E HA -0.181 4.200 4.350 0.052 0.000 0.193 14 E C 2.220 178.810 176.600 -0.016 0.000 0.989 14 E CA 0.800 57.188 56.400 -0.019 0.000 0.800 14 E CB -0.067 29.621 29.700 -0.020 0.000 0.746 14 E HN 0.382 nan 8.360 nan 0.000 0.452 15 Q N 0.357 120.148 119.800 -0.015 0.000 2.084 15 Q HA -0.139 4.232 4.340 0.052 0.000 0.202 15 Q C 2.332 178.330 176.000 -0.003 0.000 0.978 15 Q CA 1.053 56.850 55.803 -0.011 0.000 0.844 15 Q CB -0.079 28.650 28.738 -0.014 0.000 0.898 15 Q HN 0.307 nan 8.270 nan 0.000 0.426 16 L N 0.018 121.239 121.223 -0.003 0.000 2.093 16 L HA -0.154 4.217 4.340 0.052 0.000 0.208 16 L C 2.489 179.359 176.870 -0.000 0.000 1.085 16 L CA 0.817 55.659 54.840 0.003 0.000 0.755 16 L CB -0.543 41.517 42.059 0.002 0.000 0.904 16 L HN 0.224 nan 8.230 nan 0.000 0.435 17 A N 0.348 123.162 122.820 -0.011 0.000 1.902 17 A HA -0.133 4.218 4.320 0.052 0.000 0.217 17 A C 2.408 179.985 177.584 -0.012 0.000 1.181 17 A CA 1.703 53.730 52.037 -0.016 0.000 0.623 17 A CB -1.274 17.713 19.000 -0.022 0.000 0.818 17 A HN 0.435 nan 8.150 nan 0.000 0.443 18 G N 0.001 108.794 108.800 -0.011 0.000 2.446 18 G HA2 -0.223 3.768 3.960 0.052 0.000 0.217 18 G HA3 -0.223 3.768 3.960 0.052 0.000 0.217 18 G C 1.527 176.426 174.900 -0.001 0.000 1.168 18 G CA 1.315 46.407 45.100 -0.014 0.000 0.771 18 G HN 0.546 nan 8.290 nan 0.000 0.551 19 L N 1.304 122.544 121.223 0.028 0.000 1.989 19 L HA 0.074 4.445 4.340 0.052 0.000 0.211 19 L C 3.100 180.028 176.870 0.096 0.000 1.071 19 L CA 2.467 57.361 54.840 0.090 0.000 0.749 19 L CB -0.684 41.420 42.059 0.076 0.000 0.890 19 L HN 0.235 nan 8.230 nan 0.000 0.431 20 A N -0.700 122.148 122.820 0.046 0.000 1.902 20 A HA -0.250 4.101 4.320 0.052 0.000 0.217 20 A C 2.334 179.923 177.584 0.008 0.000 1.181 20 A CA 2.114 54.171 52.037 0.033 0.000 0.623 20 A CB -0.548 18.455 19.000 0.006 0.000 0.818 20 A HN 0.534 nan 8.150 nan 0.000 0.443 21 K N -0.370 120.019 120.400 -0.018 0.000 2.057 21 K HA 0.012 4.363 4.320 0.052 0.000 0.206 21 K C 2.236 178.781 176.600 -0.092 0.000 1.050 21 K CA 1.103 57.363 56.287 -0.045 0.000 0.935 21 K CB -0.305 32.169 32.500 -0.044 0.000 0.715 21 K HN 0.426 nan 8.250 nan 0.000 0.439 22 A N 0.848 123.579 122.820 -0.147 0.000 2.019 22 A HA -0.111 4.240 4.320 0.052 0.000 0.219 22 A C 0.395 177.625 177.584 -0.591 0.000 1.164 22 A CA 1.113 52.931 52.037 -0.365 0.000 0.644 22 A CB -0.198 18.543 19.000 -0.432 0.000 0.805 22 A HN 0.266 nan 8.150 nan 0.000 0.449 23 H N -1.134 117.926 119.070 -0.016 0.000 2.716 23 H HA 0.210 4.800 4.556 0.056 0.000 0.260 23 H C -2.167 173.154 175.328 -0.012 0.000 1.280 23 H CA -1.684 54.356 56.048 -0.013 0.000 1.506 23 H CB 0.827 30.581 29.762 -0.014 0.000 1.514 23 H HN 0.268 nan 8.280 nan 0.000 0.502 24 P HA -0.143 nan 4.420 nan 0.000 0.223 24 P C 1.450 178.774 177.300 0.041 0.000 1.144 24 P CA 0.895 64.014 63.100 0.031 0.000 0.783 24 P CB 0.232 31.936 31.700 0.007 0.000 0.771 25 S N -1.526 114.211 115.700 0.062 0.000 2.603 25 S HA 0.029 4.530 4.470 0.052 0.000 0.229 25 S C 0.830 175.455 174.600 0.042 0.000 0.972 25 S CA 0.016 58.242 58.200 0.043 0.000 0.935 25 S CB -0.914 62.309 63.200 0.038 0.000 0.769 25 S HN 0.054 nan 8.310 nan 0.000 0.536 26 L N 1.094 122.352 121.223 0.058 0.000 2.334 26 L HA 0.539 4.910 4.340 0.052 0.000 0.272 26 L C -0.436 176.458 176.870 0.039 0.000 1.020 26 L CA -0.672 54.197 54.840 0.048 0.000 0.812 26 L CB 1.897 43.988 42.059 0.054 0.000 1.264 26 L HN -0.023 nan 8.230 nan 0.000 0.439 27 T N 2.795 117.370 114.554 0.035 0.000 2.809 27 T HA 0.385 4.766 4.350 0.052 0.000 0.284 27 T C -0.622 174.081 174.700 0.005 0.000 0.992 27 T CA -0.360 61.752 62.100 0.020 0.000 0.957 27 T CB 1.534 70.420 68.868 0.029 0.000 0.942 27 T HN 0.227 nan 8.240 nan 0.000 0.439 28 L N 5.106 126.316 121.223 -0.021 0.000 2.261 28 L HA 0.358 4.729 4.340 0.052 0.000 0.289 28 L C 0.131 176.934 176.870 -0.112 0.000 1.059 28 L CA -0.211 54.598 54.840 -0.052 0.000 0.816 28 L CB -0.013 42.022 42.059 -0.040 0.000 1.191 28 L HN 0.645 nan 8.230 nan 0.000 0.431 29 H N 4.612 123.481 119.070 -0.335 0.000 2.505 29 H HA 0.365 4.952 4.556 0.052 0.000 0.351 29 H C -0.999 174.128 175.328 -0.336 0.000 1.151 29 H CA -0.352 55.422 56.048 -0.457 0.000 1.339 29 H CB 1.290 30.412 29.762 -1.067 0.000 1.483 29 H HN 0.823 nan 8.280 nan 0.000 0.558 30 Q N 2.170 121.652 119.800 -0.529 0.000 2.377 30 Q HA 0.266 4.637 4.340 0.052 0.000 0.271 30 Q C -1.114 174.801 176.000 -0.143 0.000 1.077 30 Q CA -1.038 54.619 55.803 -0.244 0.000 0.820 30 Q CB 1.916 30.531 28.738 -0.205 0.000 1.347 30 Q HN 0.565 nan 8.270 nan 0.000 0.444 31 D N 1.321 121.723 120.400 0.003 0.000 2.956 31 D HA -0.099 4.572 4.640 0.052 0.000 0.240 31 D C -2.262 174.154 176.300 0.193 0.000 1.141 31 D CA 0.601 54.639 54.000 0.064 0.000 0.820 31 D CB -0.787 40.020 40.800 0.012 0.000 0.988 31 D HN 0.608 nan 8.370 nan 0.000 0.417 32 P HA 0.362 nan 4.420 nan 0.000 0.283 32 P C -0.133 177.305 177.300 0.231 0.000 1.278 32 P CA -0.724 62.503 63.100 0.212 0.000 0.834 32 P CB 1.077 32.904 31.700 0.212 0.000 1.150 33 V N 2.258 122.258 119.914 0.143 0.000 2.488 33 V HA 0.299 4.450 4.120 0.052 0.000 0.277 33 V C -0.095 176.100 176.094 0.169 0.000 1.046 33 V CA 0.453 62.794 62.300 0.068 0.000 0.986 33 V CB -0.988 30.857 31.823 0.037 0.000 0.989 33 V HN 0.682 nan 8.190 nan 0.000 0.475 34 Y N 2.623 122.976 120.300 0.088 0.000 2.725 34 Y HA 0.839 5.418 4.550 0.050 0.000 0.333 34 Y C -1.214 174.725 175.900 0.065 0.000 1.242 34 Y CA -1.541 56.588 58.100 0.049 0.000 1.059 34 Y CB 1.510 39.970 38.460 0.001 0.000 1.306 34 Y HN 0.174 nan 8.280 nan 0.000 0.454 35 V N 1.600 121.666 119.914 0.253 0.000 2.656 35 V HA 0.796 4.947 4.120 0.052 0.000 0.307 35 V C -0.367 175.845 176.094 0.196 0.000 1.051 35 V CA -0.029 62.357 62.300 0.144 0.000 0.893 35 V CB 1.554 33.435 31.823 0.098 0.000 0.999 35 V HN 1.112 nan 8.190 nan 0.000 0.426 36 T N 1.323 115.965 114.554 0.145 0.000 2.887 36 T HA 0.639 5.020 4.350 0.052 0.000 0.292 36 T C -0.288 174.455 174.700 0.072 0.000 1.087 36 T CA -1.067 61.106 62.100 0.122 0.000 1.009 36 T CB 1.543 70.496 68.868 0.142 0.000 1.203 36 T HN 0.504 nan 8.240 nan 0.000 0.518 37 R N 0.418 120.951 120.500 0.054 0.000 2.570 37 R HA 0.397 4.768 4.340 0.052 0.000 0.277 37 R C 1.720 178.042 176.300 0.038 0.000 1.039 37 R CA 0.230 56.353 56.100 0.037 0.000 1.065 37 R CB 0.247 30.563 30.300 0.027 0.000 0.964 37 R HN 0.859 nan 8.270 nan 0.000 0.428 38 A N 3.017 125.855 122.820 0.031 0.000 1.986 38 A HA -0.222 4.129 4.320 0.052 0.000 0.220 38 A C 1.222 178.819 177.584 0.022 0.000 1.171 38 A CA 1.994 54.047 52.037 0.027 0.000 0.640 38 A CB -0.335 18.678 19.000 0.021 0.000 0.811 38 A HN 0.874 nan 8.150 nan 0.000 0.451 39 D N -0.255 120.156 120.400 0.018 0.000 2.339 39 D HA 0.373 5.044 4.640 0.052 0.000 0.217 39 D C 0.625 176.933 176.300 0.013 0.000 1.050 39 D CA 0.420 54.428 54.000 0.013 0.000 0.856 39 D CB -0.685 40.119 40.800 0.007 0.000 0.922 39 D HN 0.402 nan 8.370 nan 0.000 0.518 40 A N 1.991 124.823 122.820 0.020 0.000 2.462 40 A HA 0.414 4.765 4.320 0.052 0.000 0.243 40 A C -2.045 175.548 177.584 0.015 0.000 1.076 40 A CA -0.940 51.107 52.037 0.016 0.000 0.773 40 A CB -0.088 18.928 19.000 0.027 0.000 1.010 40 A HN 0.102 nan 8.150 nan 0.000 0.493 41 P HA 0.268 nan 4.420 nan 0.000 0.280 41 P C -0.778 176.517 177.300 -0.008 0.000 1.244 41 P CA -0.156 62.938 63.100 -0.011 0.000 0.784 41 P CB 1.053 32.739 31.700 -0.024 0.000 0.913 42 V N 3.339 123.248 119.914 -0.009 0.000 2.353 42 V HA 0.340 4.491 4.120 0.052 0.000 0.264 42 V C 1.011 177.098 176.094 -0.012 0.000 1.049 42 V CA -0.644 61.652 62.300 -0.007 0.000 0.896 42 V CB 0.198 32.019 31.823 -0.003 0.000 1.025 42 V HN 0.730 nan 8.190 nan 0.000 0.475 43 A N 4.004 126.817 122.820 -0.011 0.000 2.445 43 A HA 0.577 4.928 4.320 0.052 0.000 0.242 43 A C 1.495 179.072 177.584 -0.012 0.000 1.075 43 A CA 0.604 52.633 52.037 -0.014 0.000 0.777 43 A CB 0.017 19.009 19.000 -0.012 0.000 1.013 43 A HN 2.028 nan 8.150 nan 0.000 0.493 44 G N 0.605 109.397 108.800 -0.014 0.000 2.175 44 G HA2 -0.165 3.826 3.960 0.052 0.000 0.244 44 G HA3 -0.165 3.826 3.960 0.052 0.000 0.244 44 G C 0.063 174.958 174.900 -0.009 0.000 0.982 44 G CA 0.554 45.648 45.100 -0.010 0.000 0.641 44 G HN 0.808 nan 8.290 nan 0.000 0.527 45 K N 0.374 120.766 120.400 -0.012 0.000 2.422 45 K HA 0.638 4.989 4.320 0.052 0.000 0.251 45 K C 0.214 176.804 176.600 -0.017 0.000 0.933 45 K CA -0.926 55.355 56.287 -0.011 0.000 0.798 45 K CB 2.541 35.037 32.500 -0.007 0.000 1.238 45 K HN 0.180 nan 8.250 nan 0.000 0.428 46 V N 1.846 121.751 119.914 -0.014 0.000 2.644 46 V HA -0.016 4.135 4.120 0.052 0.000 0.305 46 V C 0.584 176.668 176.094 -0.016 0.000 1.053 46 V CA 0.093 62.383 62.300 -0.017 0.000 1.186 46 V CB 0.308 32.127 31.823 -0.007 0.000 0.895 46 V HN 0.835 nan 8.190 nan 0.000 0.490 47 A N 6.544 129.351 122.820 -0.023 0.000 2.309 47 A HA 0.736 5.086 4.320 0.052 0.000 0.298 47 A C -0.742 176.836 177.584 -0.011 0.000 1.165 47 A CA -0.507 51.518 52.037 -0.020 0.000 0.821 47 A CB 0.474 19.454 19.000 -0.033 0.000 1.102 47 A HN 0.669 nan 8.150 nan 0.000 0.500 48 L N 2.171 123.393 121.223 -0.002 0.000 2.295 48 L HA 0.637 5.008 4.340 0.052 0.000 0.285 48 L C -0.272 176.605 176.870 0.013 0.000 1.035 48 L CA 0.026 54.870 54.840 0.007 0.000 0.806 48 L CB 1.471 43.535 42.059 0.009 0.000 1.214 48 L HN 0.723 nan 8.230 nan 0.000 0.426 49 L N 2.217 123.451 121.223 0.018 0.000 2.408 49 L HA 0.808 5.179 4.340 0.052 0.000 0.268 49 L C -0.525 176.360 176.870 0.025 0.000 0.986 49 L CA 0.181 55.041 54.840 0.032 0.000 0.820 49 L CB 2.039 44.122 42.059 0.039 0.000 1.303 49 L HN 0.680 nan 8.230 nan 0.000 0.411 50 S N 2.017 117.712 115.700 -0.009 0.000 2.903 50 S HA 1.041 5.542 4.470 0.052 0.000 0.314 50 S C -0.622 173.925 174.600 -0.090 0.000 1.177 50 S CA 0.006 58.109 58.200 -0.163 0.000 0.859 50 S CB 1.877 64.813 63.200 -0.440 0.000 1.265 50 S HN 1.212 nan 8.310 nan 0.000 0.584 51 G N -1.156 107.451 108.800 -0.320 0.000 2.324 51 G HA2 0.546 4.537 3.960 0.052 0.000 0.293 51 G HA3 0.546 4.537 3.960 0.052 0.000 0.293 51 G C -0.325 174.707 174.900 0.219 0.000 1.297 51 G CA 0.264 45.386 45.100 0.037 0.000 0.853 51 G HN 1.760 nan 8.290 nan 0.000 0.535 52 G N -1.963 107.025 108.800 0.314 0.000 2.343 52 G HA2 0.654 4.645 3.960 0.052 0.000 0.289 52 G HA3 0.654 4.645 3.960 0.052 0.000 0.289 52 G C 0.282 175.312 174.900 0.216 0.000 1.295 52 G CA 0.449 45.732 45.100 0.306 0.000 0.869 52 G HN 2.007 nan 8.290 nan 0.000 0.522 53 G N -0.150 108.739 108.800 0.147 0.000 2.559 53 G HA2 0.469 4.460 3.960 0.052 0.000 0.235 53 G HA3 0.469 4.460 3.960 0.052 0.000 0.235 53 G C 0.607 175.599 174.900 0.153 0.000 1.266 53 G CA 0.975 46.135 45.100 0.100 0.000 0.847 53 G HN 1.056 nan 8.290 nan 0.000 0.583 54 S N -0.724 115.021 115.700 0.074 0.000 2.600 54 S HA 0.509 5.010 4.470 0.052 0.000 0.265 54 S C 1.428 176.045 174.600 0.028 0.000 1.325 54 S CA 0.845 59.073 58.200 0.046 0.000 1.002 54 S CB 1.129 64.318 63.200 -0.018 0.000 0.921 54 S HN 1.955 nan 8.310 nan 0.000 0.554 55 G N 1.158 109.971 108.800 0.021 0.000 2.179 55 G HA2 -0.224 3.767 3.960 0.052 0.000 0.220 55 G HA3 -0.224 3.767 3.960 0.052 0.000 0.220 55 G C 0.079 175.123 174.900 0.239 0.000 0.990 55 G CA 0.140 45.262 45.100 0.037 0.000 0.646 55 G HN 0.696 nan 8.290 nan 0.000 0.517 56 N N 0.441 119.264 118.700 0.205 0.000 2.234 56 N HA 0.328 5.099 4.740 0.052 0.000 0.227 56 N C -0.124 175.432 175.510 0.077 0.000 1.151 56 N CA -0.380 52.763 53.050 0.154 0.000 0.865 56 N CB 0.497 39.067 38.487 0.139 0.000 1.066 56 N HN 0.411 nan 8.380 nan 0.000 0.515 57 E N 1.661 121.892 120.200 0.052 0.000 2.481 57 E HA -0.042 4.339 4.350 0.052 0.000 0.263 57 E C -1.441 175.145 176.600 -0.023 0.000 0.992 57 E CA -0.954 55.445 56.400 -0.001 0.000 0.938 57 E CB 0.565 30.257 29.700 -0.012 0.000 0.933 57 E HN 0.165 nan 8.360 nan 0.000 0.453 58 P HA -0.098 nan 4.420 nan 0.000 0.245 58 P C 0.005 177.171 177.300 -0.223 0.000 1.212 58 P CA 0.514 63.483 63.100 -0.219 0.000 0.774 58 P CB 0.329 31.784 31.700 -0.408 0.000 0.999 59 M N 0.905 120.514 119.600 0.014 0.000 2.227 59 M HA 0.029 4.540 4.480 0.052 0.000 0.349 59 M C 0.914 177.193 176.300 -0.036 0.000 1.443 59 M CA 0.357 55.670 55.300 0.022 0.000 1.110 59 M CB 0.270 32.812 32.600 -0.098 0.000 1.773 59 M HN -0.007 nan 8.290 nan 0.000 0.463 60 H N 2.667 121.844 119.070 0.177 0.000 2.874 60 H HA 0.093 4.654 4.556 0.008 0.000 0.264 60 H C 1.629 177.034 175.328 0.127 0.000 1.007 60 H CA 0.326 56.524 56.048 0.251 0.000 1.207 60 H CB 0.404 30.301 29.762 0.224 0.000 1.487 60 H HN 0.795 nan 8.280 nan 0.000 0.505 61 C N 0.836 120.218 119.300 0.137 0.000 2.419 61 C HA -0.036 4.455 4.460 0.052 0.000 0.283 61 C C 2.783 177.720 174.990 -0.087 0.000 1.373 61 C CA 1.180 60.228 59.018 0.049 0.000 1.781 61 C CB -1.293 26.472 27.740 0.041 0.000 1.886 61 C HN 0.636 nan 8.230 nan 0.000 0.520 62 G N -1.615 107.034 108.800 -0.251 0.000 2.679 62 G HA2 -0.103 3.888 3.960 0.052 0.000 0.212 62 G HA3 -0.103 3.888 3.960 0.052 0.000 0.212 62 G C 0.845 175.439 174.900 -0.510 0.000 1.137 62 G CA 0.353 45.183 45.100 -0.451 0.000 0.787 62 G HN 0.692 nan 8.290 nan 0.000 0.534 63 Y N -0.147 120.156 120.300 0.006 0.000 2.607 63 Y HA 0.442 5.050 4.550 0.097 0.000 0.266 63 Y C 0.658 176.551 175.900 -0.011 0.000 1.178 63 Y CA -0.905 57.194 58.100 -0.002 0.000 1.226 63 Y CB 0.474 38.960 38.460 0.044 0.000 1.144 63 Y HN -0.016 nan 8.280 nan 0.000 0.528 64 I N 1.294 121.902 120.570 0.064 0.000 2.352 64 I HA 0.522 4.723 4.170 0.052 0.000 0.290 64 I C 0.691 176.811 176.117 0.005 0.000 1.036 64 I CA 0.274 61.600 61.300 0.044 0.000 1.336 64 I CB 0.567 38.588 38.000 0.037 0.000 1.407 64 I HN 0.299 nan 8.210 nan 0.000 0.497 65 G N 4.724 113.531 108.800 0.012 0.000 2.337 65 G HA2 0.035 4.026 3.960 0.052 0.000 0.298 65 G HA3 0.035 4.026 3.960 0.052 0.000 0.298 65 G C -1.462 173.438 174.900 0.000 0.000 1.335 65 G CA -0.889 44.214 45.100 0.005 0.000 0.875 65 G HN 0.516 nan 8.290 nan 0.000 0.579 66 Q N -0.132 119.680 119.800 0.020 0.000 2.263 66 Q HA 0.384 4.755 4.340 0.052 0.000 0.289 66 Q C 1.431 177.400 176.000 -0.050 0.000 1.061 66 Q CA 1.932 57.745 55.803 0.017 0.000 0.927 66 Q CB 0.095 28.884 28.738 0.085 0.000 1.154 66 Q HN 2.413 nan 8.270 nan 0.000 0.378 67 G N 2.787 111.549 108.800 -0.063 0.000 2.176 67 G HA2 -0.292 3.699 3.960 0.052 0.000 0.253 67 G HA3 -0.292 3.699 3.960 0.052 0.000 0.253 67 G C -0.134 174.690 174.900 -0.126 0.000 0.979 67 G CA 0.542 45.571 45.100 -0.118 0.000 0.641 67 G HN 0.637 nan 8.290 nan 0.000 0.530 68 M N -1.461 118.092 119.600 -0.079 0.000 2.262 68 M HA 0.630 5.141 4.480 0.052 0.000 0.503 68 M C -0.412 175.887 176.300 -0.002 0.000 2.129 68 M CA -0.607 54.662 55.300 -0.051 0.000 0.869 68 M CB 0.404 32.974 32.600 -0.051 0.000 3.765 68 M HN -0.003 nan 8.290 nan 0.000 0.742 69 L N 1.224 122.471 121.223 0.041 0.000 2.426 69 L HA 0.209 4.580 4.340 0.052 0.000 0.271 69 L C 0.863 177.755 176.870 0.038 0.000 1.169 69 L CA -0.301 54.570 54.840 0.053 0.000 0.836 69 L CB 1.067 43.188 42.059 0.104 0.000 1.112 69 L HN 0.689 nan 8.230 nan 0.000 0.465 70 S N 0.884 116.600 115.700 0.027 0.000 2.436 70 S HA 0.144 4.644 4.470 0.052 0.000 0.228 70 S C 0.605 175.228 174.600 0.039 0.000 1.014 70 S CA 0.629 58.843 58.200 0.023 0.000 0.950 70 S CB 0.260 63.463 63.200 0.005 0.000 0.784 70 S HN 0.899 nan 8.310 nan 0.000 0.504 71 G N -0.425 108.404 108.800 0.048 0.000 2.576 71 G HA2 0.671 4.662 3.960 0.052 0.000 0.290 71 G HA3 0.671 4.662 3.960 0.052 0.000 0.290 71 G C -2.008 172.942 174.900 0.083 0.000 1.442 71 G CA -0.102 45.042 45.100 0.073 0.000 0.792 71 G HN 0.405 nan 8.290 nan 0.000 0.491 72 A N -1.297 121.591 122.820 0.114 0.000 2.587 72 A HA 0.694 5.045 4.320 0.052 0.000 0.293 72 A C -1.097 176.570 177.584 0.138 0.000 1.087 72 A CA -0.494 51.615 52.037 0.119 0.000 0.692 72 A CB 1.403 20.506 19.000 0.171 0.000 1.291 72 A HN 1.458 nan 8.150 nan 0.000 0.407 73 C N 3.080 122.454 119.300 0.123 0.000 2.362 73 C HA 0.603 5.094 4.460 0.052 0.000 0.309 73 C C -2.537 172.530 174.990 0.128 0.000 1.110 73 C CA -1.103 57.984 59.018 0.114 0.000 1.485 73 C CB 0.561 28.312 27.740 0.018 0.000 1.949 73 C HN 0.636 nan 8.230 nan 0.000 0.419 74 P HA 0.347 nan 4.420 nan 0.000 0.279 74 P C 0.134 177.483 177.300 0.082 0.000 1.239 74 P CA 0.670 63.844 63.100 0.123 0.000 0.789 74 P CB 1.452 33.215 31.700 0.104 0.000 0.933 75 G N 2.029 110.872 108.800 0.071 0.000 2.671 75 G HA2 0.290 4.281 3.960 0.052 0.000 0.275 75 G HA3 0.290 4.281 3.960 0.052 0.000 0.275 75 G C -0.181 174.724 174.900 0.008 0.000 1.368 75 G CA -0.436 44.682 45.100 0.031 0.000 1.044 75 G HN 0.385 nan 8.290 nan 0.000 0.543 76 E N -0.533 119.655 120.200 -0.019 0.000 2.397 76 E HA 0.091 4.472 4.350 0.052 0.000 0.254 76 E C 0.541 177.096 176.600 -0.076 0.000 1.231 76 E CA -0.481 55.891 56.400 -0.047 0.000 0.954 76 E CB 0.632 30.301 29.700 -0.052 0.000 1.024 76 E HN 0.074 nan 8.360 nan 0.000 0.481 77 I N 1.954 122.443 120.570 -0.136 0.000 2.828 77 I HA -0.204 3.997 4.170 0.052 0.000 0.292 77 I C 0.483 176.476 176.117 -0.207 0.000 1.206 77 I CA 0.515 61.653 61.300 -0.270 0.000 1.420 77 I CB -1.296 36.470 38.000 -0.390 0.000 1.368 77 I HN 0.445 nan 8.210 nan 0.000 0.556 78 F N 3.100 122.957 119.950 -0.155 0.000 3.079 78 F HA -0.258 4.299 4.527 0.051 0.000 0.274 78 F C 0.592 176.115 175.800 -0.461 0.000 0.940 78 F CA 0.467 58.245 58.000 -0.371 0.000 0.932 78 F CB -2.689 36.101 39.000 -0.350 0.000 0.891 78 F HN 0.459 nan 8.300 nan 0.000 0.722 79 T N -1.224 113.254 114.554 -0.127 0.000 2.991 79 T HA 0.402 4.783 4.350 0.052 0.000 0.303 79 T C -0.066 174.593 174.700 -0.069 0.000 1.015 79 T CA -0.486 61.531 62.100 -0.138 0.000 1.007 79 T CB 2.266 71.076 68.868 -0.096 0.000 1.034 79 T HN 0.226 nan 8.240 nan 0.000 0.446 80 S N 4.258 119.926 115.700 -0.053 0.000 2.558 80 S HA 0.149 4.649 4.470 0.052 0.000 0.291 80 S C -2.010 172.595 174.600 0.009 0.000 1.306 80 S CA -0.830 57.386 58.200 0.027 0.000 1.056 80 S CB -0.013 63.223 63.200 0.060 0.000 0.836 80 S HN 0.449 nan 8.310 nan 0.000 0.504 81 P HA 0.112 nan 4.420 nan 0.000 0.269 81 P C -0.109 177.145 177.300 -0.076 0.000 1.209 81 P CA -0.297 62.785 63.100 -0.029 0.000 0.776 81 P CB -0.013 31.659 31.700 -0.047 0.000 0.876 82 T N -0.095 114.425 114.554 -0.056 0.000 2.900 82 T HA 0.147 4.528 4.350 0.052 0.000 0.307 82 T C -1.395 173.244 174.700 -0.102 0.000 1.065 82 T CA -1.333 60.730 62.100 -0.062 0.000 1.105 82 T CB -0.290 68.559 68.868 -0.032 0.000 0.979 82 T HN 0.332 nan 8.240 nan 0.000 0.544 83 P HA -0.087 nan 4.420 nan 0.000 0.223 83 P C 1.186 178.445 177.300 -0.069 0.000 1.151 83 P CA 0.968 63.995 63.100 -0.123 0.000 0.787 83 P CB 0.020 31.665 31.700 -0.092 0.000 0.788 84 D N 1.395 121.771 120.400 -0.041 0.000 2.149 84 D HA -0.212 4.459 4.640 0.052 0.000 0.198 84 D C 1.572 177.889 176.300 0.028 0.000 0.990 84 D CA 1.397 55.405 54.000 0.013 0.000 0.839 84 D CB -0.689 40.121 40.800 0.017 0.000 0.948 84 D HN 0.197 nan 8.370 nan 0.000 0.460 85 K N 0.201 120.595 120.400 -0.011 0.000 2.026 85 K HA -0.018 4.333 4.320 0.052 0.000 0.208 85 K C 2.545 179.031 176.600 -0.191 0.000 1.048 85 K CA 1.161 57.436 56.287 -0.020 0.000 0.929 85 K CB -0.075 32.438 32.500 0.022 0.000 0.713 85 K HN 0.242 nan 8.250 nan 0.000 0.439 86 I N 0.144 120.590 120.570 -0.207 0.000 2.202 86 I HA -0.250 3.951 4.170 0.052 0.000 0.242 86 I C 2.273 178.269 176.117 -0.201 0.000 1.091 86 I CA 1.060 62.194 61.300 -0.276 0.000 1.368 86 I CB -0.315 37.410 38.000 -0.458 0.000 1.058 86 I HN 0.039 nan 8.210 nan 0.000 0.410 87 F N 2.187 121.992 119.950 -0.243 0.000 2.069 87 F HA -0.230 4.327 4.527 0.050 0.000 0.298 87 F C 2.587 178.242 175.800 -0.242 0.000 1.113 87 F CA 1.780 59.662 58.000 -0.198 0.000 1.214 87 F CB -0.155 38.759 39.000 -0.144 0.000 0.978 87 F HN -0.016 nan 8.300 nan 0.000 0.474 88 E N -0.491 119.581 120.200 -0.214 0.000 2.106 88 E HA -0.215 4.166 4.350 0.052 0.000 0.192 88 E C 2.498 178.626 176.600 -0.786 0.000 0.984 88 E CA 1.171 57.340 56.400 -0.384 0.000 0.806 88 E CB -1.306 28.311 29.700 -0.139 0.000 0.750 88 E HN 0.533 nan 8.360 nan 0.000 0.458 89 C N 1.012 119.651 119.300 -1.102 0.000 2.432 89 C HA -0.052 4.439 4.460 0.052 0.000 0.277 89 C C 2.913 177.600 174.990 -0.506 0.000 1.249 89 C CA 1.278 59.642 59.018 -1.091 0.000 1.725 89 C CB -0.977 26.291 27.740 -0.786 0.000 2.028 89 C HN 0.482 nan 8.230 nan 0.000 0.477 90 A N 0.132 122.707 122.820 -0.409 0.000 1.902 90 A HA -0.149 4.202 4.320 0.052 0.000 0.217 90 A C 2.244 179.634 177.584 -0.323 0.000 1.181 90 A CA 2.032 53.890 52.037 -0.298 0.000 0.623 90 A CB -0.563 18.278 19.000 -0.266 0.000 0.818 90 A HN 0.603 nan 8.150 nan 0.000 0.443 91 M N -1.146 118.186 119.600 -0.447 0.000 2.159 91 M HA -0.157 4.353 4.480 0.052 0.000 0.263 91 M C 2.302 178.459 176.300 -0.238 0.000 1.063 91 M CA 1.943 57.012 55.300 -0.385 0.000 1.110 91 M CB -1.080 31.230 32.600 -0.483 0.000 1.374 91 M HN 0.623 nan 8.290 nan 0.000 0.411 92 Q N 0.752 120.413 119.800 -0.230 0.000 2.119 92 Q HA -0.086 4.285 4.340 0.052 0.000 0.201 92 Q C 1.803 177.757 176.000 -0.077 0.000 0.972 92 Q CA 1.607 57.343 55.803 -0.111 0.000 0.847 92 Q CB -0.131 28.585 28.738 -0.036 0.000 0.903 92 Q HN 0.485 nan 8.270 nan 0.000 0.433 93 V N -2.127 117.723 119.914 -0.106 0.000 3.354 93 V HA 0.096 4.247 4.120 0.052 0.000 0.258 93 V C 0.589 176.642 176.094 -0.069 0.000 1.159 93 V CA 0.449 62.710 62.300 -0.065 0.000 1.125 93 V CB -0.541 31.250 31.823 -0.053 0.000 0.774 93 V HN 0.173 nan 8.190 nan 0.000 0.464 94 D N 2.454 122.795 120.400 -0.098 0.000 2.502 94 D HA 0.191 4.862 4.640 0.052 0.000 0.249 94 D C 1.155 177.415 176.300 -0.066 0.000 1.188 94 D CA 1.102 55.048 54.000 -0.091 0.000 0.890 94 D CB 0.993 41.723 40.800 -0.118 0.000 1.140 94 D HN 0.372 nan 8.370 nan 0.000 0.505 95 G N 2.276 111.044 108.800 -0.053 0.000 3.434 95 G HA2 0.401 4.392 3.960 0.052 0.000 0.258 95 G HA3 0.401 4.392 3.960 0.052 0.000 0.258 95 G C 1.067 175.943 174.900 -0.040 0.000 1.128 95 G CA 0.124 45.200 45.100 -0.040 0.000 0.792 95 G HN 0.932 nan 8.290 nan 0.000 0.539 96 G N 0.314 109.083 108.800 -0.052 0.000 2.176 96 G HA2 -0.226 3.765 3.960 0.052 0.000 0.253 96 G HA3 -0.226 3.765 3.960 0.052 0.000 0.253 96 G C 0.765 175.632 174.900 -0.054 0.000 0.979 96 G CA 0.423 45.492 45.100 -0.052 0.000 0.641 96 G HN 0.411 nan 8.290 nan 0.000 0.530 97 E N 0.362 120.529 120.200 -0.054 0.000 2.538 97 E HA 0.448 4.829 4.350 0.052 0.000 0.207 97 E C 1.264 177.817 176.600 -0.077 0.000 1.002 97 E CA 0.812 57.179 56.400 -0.054 0.000 0.952 97 E CB 0.593 30.273 29.700 -0.033 0.000 1.031 97 E HN 1.787 nan 8.360 nan 0.000 0.476 98 G N 0.187 108.932 108.800 -0.092 0.000 2.612 98 G HA2 -0.154 3.837 3.960 0.052 0.000 0.686 98 G HA3 -0.154 3.837 3.960 0.052 0.000 0.686 98 G C -0.875 173.979 174.900 -0.077 0.000 1.274 98 G CA -0.575 44.458 45.100 -0.113 0.000 0.849 98 G HN 0.018 nan 8.290 nan 0.000 0.595 99 V N 0.642 120.515 119.914 -0.069 0.000 2.531 99 V HA 0.672 4.823 4.120 0.052 0.000 0.301 99 V C -0.165 175.928 176.094 -0.002 0.000 1.034 99 V CA -0.756 61.519 62.300 -0.042 0.000 0.865 99 V CB 1.568 33.353 31.823 -0.064 0.000 0.995 99 V HN 1.072 nan 8.190 nan 0.000 0.424 100 L N 6.364 127.596 121.223 0.014 0.000 2.272 100 L HA 0.576 4.947 4.340 0.052 0.000 0.289 100 L C -0.600 176.297 176.870 0.045 0.000 1.032 100 L CA 0.064 54.931 54.840 0.044 0.000 0.810 100 L CB 1.053 43.135 42.059 0.037 0.000 1.205 100 L HN 0.528 nan 8.230 nan 0.000 0.422 101 L N 6.806 128.073 121.223 0.073 0.000 2.257 101 L HA 0.444 4.814 4.340 0.052 0.000 0.290 101 L C -0.355 176.496 176.870 -0.031 0.000 1.044 101 L CA -0.367 54.513 54.840 0.067 0.000 0.810 101 L CB 1.086 43.256 42.059 0.185 0.000 1.193 101 L HN 0.549 nan 8.230 nan 0.000 0.425 102 I N 5.072 125.573 120.570 -0.115 0.000 2.315 102 I HA 0.362 4.563 4.170 0.052 0.000 0.291 102 I C -0.255 175.647 176.117 -0.358 0.000 1.006 102 I CA -0.207 61.002 61.300 -0.151 0.000 1.265 102 I CB 1.317 39.270 38.000 -0.077 0.000 1.387 102 I HN 0.461 nan 8.210 nan 0.000 0.475 103 I N 6.748 127.125 120.570 -0.322 0.000 2.447 103 I HA 0.332 4.533 4.170 0.052 0.000 0.287 103 I C -0.222 175.794 176.117 -0.168 0.000 1.023 103 I CA -0.798 60.226 61.300 -0.460 0.000 1.083 103 I CB 1.505 39.237 38.000 -0.446 0.000 1.245 103 I HN 0.421 nan 8.210 nan 0.000 0.434 104 K N 3.381 123.749 120.400 -0.052 0.000 2.270 104 K HA 0.158 4.509 4.320 0.052 0.000 0.276 104 K C 0.061 176.668 176.600 0.012 0.000 1.023 104 K CA -0.572 55.758 56.287 0.073 0.000 0.955 104 K CB 0.594 33.290 32.500 0.327 0.000 0.975 104 K HN 0.369 nan 8.250 nan 0.000 0.471 105 N N 3.166 121.745 118.700 -0.202 0.000 2.549 105 N HA 0.023 4.794 4.740 0.052 0.000 0.267 105 N C -1.733 173.427 175.510 -0.583 0.000 1.182 105 N CA 0.358 53.243 53.050 -0.274 0.000 1.019 105 N CB -0.234 38.114 38.487 -0.232 0.000 1.380 105 N HN 0.330 nan 8.380 nan 0.000 0.505 106 Y N -0.804 119.549 120.300 0.087 0.000 2.512 106 Y HA 0.197 4.754 4.550 0.013 0.000 0.348 106 Y C 1.892 177.850 175.900 0.097 0.000 0.990 106 Y CA -0.922 57.250 58.100 0.121 0.000 1.033 106 Y CB 1.472 40.031 38.460 0.166 0.000 1.259 106 Y HN 0.308 nan 8.280 nan 0.000 0.461 107 T N -2.416 112.287 114.554 0.248 0.000 2.720 107 T HA -0.147 4.233 4.350 0.052 0.000 0.268 107 T C 1.977 176.758 174.700 0.136 0.000 1.037 107 T CA 1.496 63.685 62.100 0.149 0.000 1.144 107 T CB -0.718 68.231 68.868 0.135 0.000 0.864 107 T HN 0.888 nan 8.240 nan 0.000 0.444 108 G N 1.650 110.542 108.800 0.152 0.000 2.421 108 G HA2 -0.164 3.827 3.960 0.052 0.000 0.216 108 G HA3 -0.164 3.827 3.960 0.052 0.000 0.216 108 G C 1.284 176.273 174.900 0.149 0.000 1.171 108 G CA 0.977 46.141 45.100 0.106 0.000 0.775 108 G HN 0.478 nan 8.290 nan 0.000 0.543 109 D N 0.698 121.235 120.400 0.229 0.000 2.097 109 D HA -0.097 4.574 4.640 0.052 0.000 0.195 109 D C 2.546 179.057 176.300 0.351 0.000 0.989 109 D CA 0.387 54.599 54.000 0.353 0.000 0.827 109 D CB -0.155 40.865 40.800 0.367 0.000 0.966 109 D HN 0.172 nan 8.370 nan 0.000 0.456 110 I N 0.464 121.151 120.570 0.196 0.000 2.127 110 I HA -0.205 3.996 4.170 0.052 0.000 0.241 110 I C 2.369 178.538 176.117 0.086 0.000 1.075 110 I CA 0.761 62.124 61.300 0.104 0.000 1.334 110 I CB -0.968 37.045 38.000 0.021 0.000 1.040 110 I HN 0.087 nan 8.210 nan 0.000 0.405 111 L N 1.421 122.686 121.223 0.070 0.000 1.989 111 L HA -0.209 4.162 4.340 0.052 0.000 0.211 111 L C 2.178 179.080 176.870 0.053 0.000 1.071 111 L CA 1.940 56.800 54.840 0.033 0.000 0.749 111 L CB -1.090 40.987 42.059 0.030 0.000 0.890 111 L HN 0.237 nan 8.230 nan 0.000 0.431 112 N N -1.015 117.726 118.700 0.069 0.000 2.142 112 N HA -0.154 4.617 4.740 0.052 0.000 0.186 112 N C 1.817 177.307 175.510 -0.034 0.000 1.023 112 N CA 1.451 54.497 53.050 -0.007 0.000 0.852 112 N CB -0.506 37.943 38.487 -0.063 0.000 0.998 112 N HN 0.313 nan 8.380 nan 0.000 0.424 113 F N 1.707 121.680 119.950 0.039 0.000 2.234 113 F HA -0.017 4.557 4.527 0.078 0.000 0.299 113 F C 2.277 178.140 175.800 0.105 0.000 1.087 113 F CA 0.844 58.880 58.000 0.060 0.000 1.340 113 F CB -0.078 38.960 39.000 0.064 0.000 1.031 113 F HN 0.085 nan 8.300 nan 0.000 0.500 114 E N -0.470 119.877 120.200 0.245 0.000 2.072 114 E HA -0.163 4.218 4.350 0.052 0.000 0.191 114 E C 2.150 178.924 176.600 0.289 0.000 0.985 114 E CA 1.762 58.317 56.400 0.258 0.000 0.801 114 E CB -0.309 29.316 29.700 -0.125 0.000 0.750 114 E HN 0.301 nan 8.360 nan 0.000 0.452 115 T N 1.050 115.682 114.554 0.131 0.000 2.652 115 T HA -0.208 4.172 4.350 0.052 0.000 0.267 115 T C 1.995 176.716 174.700 0.035 0.000 1.039 115 T CA 1.449 63.591 62.100 0.069 0.000 1.153 115 T CB -0.283 68.592 68.868 0.011 0.000 0.863 115 T HN 0.255 nan 8.240 nan 0.000 0.428 116 A N 1.280 124.117 122.820 0.029 0.000 1.877 116 A HA -0.132 4.219 4.320 0.052 0.000 0.216 116 A C 2.584 180.198 177.584 0.050 0.000 1.186 116 A CA 2.179 54.245 52.037 0.049 0.000 0.620 116 A CB -1.350 17.643 19.000 -0.012 0.000 0.822 116 A HN 0.484 nan 8.150 nan 0.000 0.443 117 T N -0.456 114.111 114.554 0.022 0.000 2.684 117 T HA -0.195 4.186 4.350 0.052 0.000 0.267 117 T C 1.852 176.226 174.700 -0.544 0.000 1.036 117 T CA 1.712 63.705 62.100 -0.179 0.000 1.148 117 T CB -0.265 68.571 68.868 -0.054 0.000 0.863 117 T HN 0.668 nan 8.240 nan 0.000 0.436 118 E N 0.229 120.127 120.200 -0.504 0.000 2.077 118 E HA -0.067 4.314 4.350 0.052 0.000 0.193 118 E C 2.196 178.651 176.600 -0.243 0.000 0.989 118 E CA 0.728 56.742 56.400 -0.642 0.000 0.800 118 E CB -0.152 29.424 29.700 -0.206 0.000 0.746 118 E HN 0.356 nan 8.360 nan 0.000 0.452 119 L N 0.521 121.691 121.223 -0.088 0.000 2.072 119 L HA -0.157 4.214 4.340 0.052 0.000 0.205 119 L C 2.376 179.356 176.870 0.184 0.000 1.079 119 L CA 0.761 55.602 54.840 0.001 0.000 0.752 119 L CB -0.197 41.781 42.059 -0.135 0.000 0.906 119 L HN 0.288 nan 8.230 nan 0.000 0.436 120 L N -0.817 120.538 121.223 0.220 0.000 2.013 120 L HA -0.342 4.029 4.340 0.052 0.000 0.212 120 L C 2.563 179.450 176.870 0.028 0.000 1.073 120 L CA 1.865 56.776 54.840 0.117 0.000 0.753 120 L CB -0.792 41.239 42.059 -0.047 0.000 0.890 120 L HN 0.382 nan 8.230 nan 0.000 0.432 121 H N 0.023 119.013 119.070 -0.134 0.000 2.319 121 H HA -0.213 4.373 4.556 0.051 0.000 0.299 121 H C 1.788 177.142 175.328 0.043 0.000 1.092 121 H CA 2.134 58.161 56.048 -0.035 0.000 1.302 121 H CB 0.048 29.802 29.762 -0.014 0.000 1.373 121 H HN 0.283 nan 8.280 nan 0.000 0.497 122 D N -0.486 120.011 120.400 0.163 0.000 2.310 122 D HA -0.065 4.606 4.640 0.052 0.000 0.212 122 D C 1.486 177.816 176.300 0.051 0.000 0.965 122 D CA 1.010 55.082 54.000 0.120 0.000 0.879 122 D CB -0.051 40.824 40.800 0.126 0.000 0.921 122 D HN 0.363 nan 8.370 nan 0.000 0.510 123 S N -0.845 114.896 115.700 0.067 0.000 2.605 123 S HA 0.309 4.810 4.470 0.052 0.000 0.217 123 S C 1.543 176.137 174.600 -0.009 0.000 0.958 123 S CA 0.382 58.625 58.200 0.071 0.000 0.919 123 S CB 0.861 64.181 63.200 0.201 0.000 0.780 123 S HN 0.408 nan 8.310 nan 0.000 0.507 124 G N 1.029 109.788 108.800 -0.070 0.000 2.141 124 G HA2 -0.230 3.761 3.960 0.052 0.000 0.231 124 G HA3 -0.230 3.761 3.960 0.052 0.000 0.231 124 G C 0.011 174.841 174.900 -0.117 0.000 0.984 124 G CA -0.113 44.924 45.100 -0.105 0.000 0.660 124 G HN 0.408 nan 8.290 nan 0.000 0.525 125 V N 1.006 120.849 119.914 -0.119 0.000 2.432 125 V HA 0.403 4.554 4.120 0.052 0.000 0.275 125 V C 0.925 176.945 176.094 -0.122 0.000 1.043 125 V CA -0.526 61.699 62.300 -0.125 0.000 0.925 125 V CB 1.652 33.388 31.823 -0.145 0.000 0.985 125 V HN 0.373 nan 8.190 nan 0.000 0.466 126 K N 3.936 124.245 120.400 -0.151 0.000 2.378 126 K HA 0.478 4.829 4.320 0.052 0.000 0.288 126 K C -0.916 175.579 176.600 -0.176 0.000 1.057 126 K CA 0.007 56.156 56.287 -0.229 0.000 0.971 126 K CB 0.903 33.191 32.500 -0.352 0.000 0.975 126 K HN 0.525 nan 8.250 nan 0.000 0.475 127 V N 3.068 122.947 119.914 -0.057 0.000 2.971 127 V HA 0.606 4.757 4.120 0.052 0.000 0.309 127 V C -1.140 175.109 176.094 0.258 0.000 1.130 127 V CA -0.213 62.111 62.300 0.039 0.000 0.964 127 V CB 2.314 34.123 31.823 -0.024 0.000 1.029 127 V HN 0.983 nan 8.190 nan 0.000 0.427 128 T N 2.663 117.366 114.554 0.247 0.000 2.671 128 T HA 0.774 5.155 4.350 0.052 0.000 0.300 128 T C -0.828 174.044 174.700 0.287 0.000 1.238 128 T CA 0.343 62.676 62.100 0.388 0.000 1.020 128 T CB 1.905 71.066 68.868 0.489 0.000 1.503 128 T HN 1.325 nan 8.240 nan 0.000 0.497 129 T N -0.843 113.917 114.554 0.343 0.000 2.906 129 T HA 0.788 5.169 4.350 0.052 0.000 0.295 129 T C -1.361 173.458 174.700 0.199 0.000 1.075 129 T CA -0.665 61.598 62.100 0.272 0.000 1.005 129 T CB 1.499 70.599 68.868 0.386 0.000 1.136 129 T HN 0.483 nan 8.240 nan 0.000 0.498 130 V N 1.801 121.778 119.914 0.105 0.000 2.525 130 V HA 0.523 4.674 4.120 0.052 0.000 0.299 130 V C -0.402 175.702 176.094 0.018 0.000 1.034 130 V CA -0.829 61.504 62.300 0.054 0.000 0.863 130 V CB 1.838 33.673 31.823 0.020 0.000 0.999 130 V HN 0.936 nan 8.190 nan 0.000 0.423 131 V N 5.770 125.700 119.914 0.027 0.000 2.481 131 V HA 0.486 4.637 4.120 0.052 0.000 0.286 131 V C -0.137 175.945 176.094 -0.020 0.000 1.042 131 V CA -0.518 61.779 62.300 -0.006 0.000 0.928 131 V CB 1.770 33.601 31.823 0.014 0.000 0.986 131 V HN 0.586 nan 8.190 nan 0.000 0.462 132 I N 5.084 125.631 120.570 -0.039 0.000 2.321 132 I HA 0.427 4.627 4.170 0.052 0.000 0.291 132 I C -0.212 175.864 176.117 -0.068 0.000 0.998 132 I CA -0.378 60.898 61.300 -0.040 0.000 1.227 132 I CB 1.454 39.441 38.000 -0.022 0.000 1.368 132 I HN 0.781 nan 8.210 nan 0.000 0.466 133 D N 4.535 124.898 120.400 -0.063 0.000 2.945 133 D HA 0.035 4.706 4.640 0.052 0.000 0.340 133 D C 0.325 176.562 176.300 -0.105 0.000 1.240 133 D CA -0.363 53.586 54.000 -0.085 0.000 0.749 133 D CB 0.150 40.937 40.800 -0.021 0.000 1.217 133 D HN 0.496 nan 8.370 nan 0.000 0.514 134 D N -1.171 119.161 120.400 -0.114 0.000 2.323 134 D HA -0.104 4.567 4.640 0.052 0.000 0.209 134 D C 0.094 176.313 176.300 -0.135 0.000 0.973 134 D CA -0.091 53.831 54.000 -0.129 0.000 0.874 134 D CB 0.090 40.828 40.800 -0.103 0.000 0.930 134 D HN 0.179 nan 8.370 nan 0.000 0.521 135 D N 1.536 121.848 120.400 -0.146 0.000 2.346 135 D HA -0.023 4.648 4.640 0.052 0.000 0.260 135 D C 1.536 177.720 176.300 -0.193 0.000 1.252 135 D CA -0.236 53.675 54.000 -0.148 0.000 0.895 135 D CB 1.573 42.291 40.800 -0.138 0.000 1.097 135 D HN -0.020 nan 8.370 nan 0.000 0.489 136 V N 2.590 122.404 119.914 -0.167 0.000 3.461 136 V HA 0.145 4.296 4.120 0.052 0.000 0.267 136 V C 1.735 177.721 176.094 -0.181 0.000 1.186 136 V CA 1.074 63.263 62.300 -0.185 0.000 1.154 136 V CB -0.312 31.448 31.823 -0.104 0.000 0.802 136 V HN 0.473 nan 8.190 nan 0.000 0.474 137 A N 0.624 123.338 122.820 -0.177 0.000 1.854 137 A HA 0.270 4.621 4.320 0.052 0.000 0.214 137 A C 1.183 178.695 177.584 -0.120 0.000 1.192 137 A CA 1.756 53.699 52.037 -0.157 0.000 0.611 137 A CB -0.262 18.616 19.000 -0.202 0.000 0.832 137 A HN 0.611 nan 8.150 nan 0.000 0.442 138 V N 0.129 119.963 119.914 -0.133 0.000 2.638 138 V HA 0.331 4.482 4.120 0.052 0.000 0.306 138 V C -0.386 175.636 176.094 -0.120 0.000 1.052 138 V CA -0.927 61.312 62.300 -0.102 0.000 0.885 138 V CB 1.816 33.592 31.823 -0.080 0.000 0.999 138 V HN 0.430 nan 8.190 nan 0.000 0.424 139 K N 3.010 123.353 120.400 -0.094 0.000 2.183 139 K HA 0.339 4.690 4.320 0.052 0.000 0.274 139 K C -0.654 175.917 176.600 -0.048 0.000 1.009 139 K CA -0.225 56.016 56.287 -0.077 0.000 0.888 139 K CB 0.637 33.111 32.500 -0.044 0.000 1.078 139 K HN 0.803 nan 8.250 nan 0.000 0.459 140 D N 1.605 121.981 120.400 -0.040 0.000 2.760 140 D HA -0.156 4.515 4.640 0.052 0.000 0.244 140 D C -0.238 176.037 176.300 -0.041 0.000 1.123 140 D CA 0.769 54.751 54.000 -0.030 0.000 0.719 140 D CB -1.130 39.659 40.800 -0.018 0.000 1.045 140 D HN 0.492 nan 8.370 nan 0.000 0.426 141 S N -0.935 114.737 115.700 -0.047 0.000 2.634 141 S HA 0.287 4.788 4.470 0.052 0.000 0.254 141 S C 2.128 176.667 174.600 -0.102 0.000 1.299 141 S CA -0.495 57.668 58.200 -0.062 0.000 0.974 141 S CB 0.607 63.787 63.200 -0.034 0.000 1.001 141 S HN 0.324 nan 8.310 nan 0.000 0.584 142 L N 0.022 121.110 121.223 -0.225 0.000 2.051 142 L HA -0.161 4.210 4.340 0.052 0.000 0.214 142 L C 0.626 177.214 176.870 -0.470 0.000 1.076 142 L CA 1.715 56.259 54.840 -0.494 0.000 0.758 142 L CB -0.521 40.963 42.059 -0.958 0.000 0.890 142 L HN 0.716 nan 8.230 nan 0.000 0.433 143 Y N -1.791 118.586 120.300 0.128 0.000 2.698 143 Y HA 0.335 4.913 4.550 0.047 0.000 0.261 143 Y C -0.065 175.960 175.900 0.208 0.000 1.104 143 Y CA -0.540 57.659 58.100 0.165 0.000 1.145 143 Y CB 0.601 39.171 38.460 0.184 0.000 1.191 143 Y HN -0.171 nan 8.280 nan 0.000 0.564 144 T N 1.266 115.928 114.554 0.179 0.000 3.032 144 T HA 0.634 5.015 4.350 0.052 0.000 0.312 144 T C -0.637 174.070 174.700 0.013 0.000 1.078 144 T CA -0.712 61.429 62.100 0.069 0.000 1.028 144 T CB 1.532 70.377 68.868 -0.039 0.000 1.091 144 T HN 0.222 nan 8.240 nan 0.000 0.457 145 A N 2.470 125.291 122.820 0.002 0.000 2.260 145 A HA 0.846 5.197 4.320 0.052 0.000 0.312 145 A C 1.058 178.637 177.584 -0.008 0.000 1.321 145 A CA 0.529 52.565 52.037 -0.003 0.000 0.928 145 A CB -0.589 18.411 19.000 0.001 0.000 1.158 145 A HN 1.642 nan 8.150 nan 0.000 0.542 146 G N 2.488 111.291 108.800 0.006 0.000 2.513 146 G HA2 -0.140 3.851 3.960 0.052 0.000 0.227 146 G HA3 -0.140 3.851 3.960 0.052 0.000 0.227 146 G C -0.165 174.715 174.900 -0.032 0.000 1.176 146 G CA -0.287 44.844 45.100 0.052 0.000 0.967 146 G HN 0.917 nan 8.290 nan 0.000 0.587 147 R N 0.515 120.976 120.500 -0.066 0.000 2.540 147 R HA 0.579 4.950 4.340 0.052 0.000 0.287 147 R C 0.538 176.705 176.300 -0.222 0.000 0.980 147 R CA -0.761 55.219 56.100 -0.201 0.000 0.966 147 R CB 1.203 31.286 30.300 -0.362 0.000 1.106 147 R HN 0.534 nan 8.270 nan 0.000 0.480 148 R N 0.099 120.450 120.500 -0.248 0.000 2.641 148 R HA 0.168 4.538 4.340 0.052 0.000 0.269 148 R C 0.376 176.496 176.300 -0.301 0.000 1.074 148 R CA -0.115 55.760 56.100 -0.375 0.000 1.133 148 R CB 0.675 30.878 30.300 -0.161 0.000 1.029 148 R HN 0.681 nan 8.270 nan 0.000 0.488 149 G N 1.213 109.782 108.800 -0.386 0.000 2.319 149 G HA2 0.444 4.435 3.960 0.052 0.000 0.308 149 G HA3 0.444 4.435 3.960 0.052 0.000 0.308 149 G C 0.023 174.957 174.900 0.057 0.000 1.117 149 G CA -0.457 44.577 45.100 -0.109 0.000 0.903 149 G HN 0.453 nan 8.290 nan 0.000 0.436 150 V N 0.357 120.278 119.914 0.011 0.000 5.994 150 V HA 0.824 4.975 4.120 0.052 0.000 0.290 150 V C 1.913 178.015 176.094 0.013 0.000 1.597 150 V CA 0.248 62.557 62.300 0.015 0.000 0.696 150 V CB 0.569 32.377 31.823 -0.025 0.000 1.436 150 V HN 0.796 nan 8.190 nan 0.000 0.409 151 A N 0.009 122.835 122.820 0.010 0.000 2.125 151 A HA -0.131 4.220 4.320 0.052 0.000 0.219 151 A C 1.783 179.373 177.584 0.010 0.000 1.156 151 A CA 2.199 54.253 52.037 0.028 0.000 0.671 151 A CB -1.439 17.596 19.000 0.059 0.000 0.794 151 A HN 0.932 nan 8.150 nan 0.000 0.459 152 N N -0.015 118.681 118.700 -0.006 0.000 2.364 152 N HA -0.111 4.660 4.740 0.052 0.000 0.183 152 N C 1.495 176.996 175.510 -0.015 0.000 1.022 152 N CA 1.770 54.810 53.050 -0.017 0.000 0.883 152 N CB -0.450 38.013 38.487 -0.039 0.000 0.965 152 N HN 0.436 nan 8.380 nan 0.000 0.438 153 T N -0.684 113.867 114.554 -0.006 0.000 2.699 153 T HA -0.135 4.246 4.350 0.052 0.000 0.268 153 T C 1.926 176.598 174.700 -0.047 0.000 1.036 153 T CA 1.468 63.572 62.100 0.007 0.000 1.147 153 T CB -0.436 68.475 68.868 0.071 0.000 0.862 153 T HN 0.035 nan 8.240 nan 0.000 0.446 154 V N 1.582 121.431 119.914 -0.109 0.000 2.287 154 V HA -0.154 3.997 4.120 0.052 0.000 0.248 154 V C 2.505 178.512 176.094 -0.144 0.000 1.053 154 V CA 1.584 63.714 62.300 -0.282 0.000 1.027 154 V CB -0.774 30.901 31.823 -0.248 0.000 0.646 154 V HN 0.456 nan 8.190 nan 0.000 0.447 155 L N -0.814 120.406 121.223 -0.005 0.000 2.056 155 L HA -0.139 4.232 4.340 0.052 0.000 0.207 155 L C 2.388 179.324 176.870 0.111 0.000 1.078 155 L CA 1.589 56.510 54.840 0.136 0.000 0.749 155 L CB -0.507 41.597 42.059 0.075 0.000 0.901 155 L HN 0.269 nan 8.230 nan 0.000 0.433 156 I N -0.231 120.359 120.570 0.034 0.000 2.252 156 I HA -0.239 3.962 4.170 0.052 0.000 0.245 156 I C 2.437 178.561 176.117 0.012 0.000 1.102 156 I CA 1.183 62.499 61.300 0.027 0.000 1.385 156 I CB -0.284 37.719 38.000 0.005 0.000 1.064 156 I HN 0.269 nan 8.210 nan 0.000 0.414 157 E N 0.856 121.042 120.200 -0.022 0.000 2.097 157 E HA -0.315 4.066 4.350 0.052 0.000 0.196 157 E C 2.052 178.620 176.600 -0.055 0.000 1.000 157 E CA 1.514 57.890 56.400 -0.039 0.000 0.804 157 E CB -0.063 29.596 29.700 -0.069 0.000 0.740 157 E HN 0.251 nan 8.360 nan 0.000 0.454 158 K N 1.234 121.592 120.400 -0.069 0.000 2.025 158 K HA -0.120 4.231 4.320 0.052 0.000 0.207 158 K C 1.891 178.473 176.600 -0.030 0.000 1.049 158 K CA 1.157 57.380 56.287 -0.106 0.000 0.933 158 K CB -0.289 32.105 32.500 -0.177 0.000 0.714 158 K HN 0.062 nan 8.250 nan 0.000 0.438 159 L N -0.000 121.268 121.223 0.075 0.000 2.027 159 L HA -0.109 4.262 4.340 0.052 0.000 0.206 159 L C 2.311 179.210 176.870 0.048 0.000 1.074 159 L CA 0.865 55.768 54.840 0.106 0.000 0.745 159 L CB -0.423 41.731 42.059 0.158 0.000 0.898 159 L HN -0.011 nan 8.230 nan 0.000 0.433 160 V N 0.196 120.128 119.914 0.030 0.000 2.427 160 V HA -0.171 3.980 4.120 0.052 0.000 0.248 160 V C 2.635 178.731 176.094 0.002 0.000 1.051 160 V CA 1.810 64.120 62.300 0.017 0.000 1.048 160 V CB -1.300 30.531 31.823 0.014 0.000 0.666 160 V HN 0.570 nan 8.190 nan 0.000 0.456 161 G N -0.012 108.779 108.800 -0.014 0.000 2.440 161 G HA2 -0.263 3.728 3.960 0.052 0.000 0.218 161 G HA3 -0.263 3.728 3.960 0.052 0.000 0.218 161 G C 1.766 176.643 174.900 -0.038 0.000 1.154 161 G CA 1.178 46.258 45.100 -0.033 0.000 0.767 161 G HN 0.610 nan 8.290 nan 0.000 0.552 162 A N 1.076 123.872 122.820 -0.040 0.000 1.902 162 A HA 0.295 4.646 4.320 0.052 0.000 0.217 162 A C 2.833 180.414 177.584 -0.004 0.000 1.181 162 A CA 2.258 54.276 52.037 -0.031 0.000 0.623 162 A CB -0.797 18.194 19.000 -0.015 0.000 0.818 162 A HN 0.809 nan 8.150 nan 0.000 0.443 163 A N -0.053 122.773 122.820 0.009 0.000 1.877 163 A HA 0.151 4.502 4.320 0.052 0.000 0.216 163 A C 2.530 180.119 177.584 0.009 0.000 1.186 163 A CA 2.171 54.217 52.037 0.015 0.000 0.620 163 A CB -1.101 17.912 19.000 0.021 0.000 0.822 163 A HN 1.068 nan 8.150 nan 0.000 0.443 164 A N -0.252 122.571 122.820 0.004 0.000 1.883 164 A HA -0.198 4.152 4.320 0.052 0.000 0.217 164 A C 1.983 179.565 177.584 -0.002 0.000 1.186 164 A CA 2.280 54.317 52.037 0.001 0.000 0.624 164 A CB -0.553 18.446 19.000 -0.002 0.000 0.822 164 A HN 0.535 nan 8.150 nan 0.000 0.444 165 E N 0.138 120.334 120.200 -0.007 0.000 2.110 165 E HA -0.206 4.175 4.350 0.052 0.000 0.193 165 E C 2.081 178.681 176.600 0.000 0.000 0.988 165 E CA 1.584 57.980 56.400 -0.007 0.000 0.804 165 E CB -0.308 29.381 29.700 -0.018 0.000 0.745 165 E HN 0.595 nan 8.360 nan 0.000 0.458 166 R N -1.114 119.388 120.500 0.003 0.000 2.148 166 R HA -0.065 4.306 4.340 0.052 0.000 0.227 166 R C 0.948 177.254 176.300 0.010 0.000 1.103 166 R CA 1.331 57.436 56.100 0.009 0.000 0.983 166 R CB -0.069 30.239 30.300 0.014 0.000 0.874 166 R HN 0.322 nan 8.270 nan 0.000 0.451 167 G N 0.345 109.150 108.800 0.008 0.000 2.175 167 G HA2 -0.172 3.819 3.960 0.052 0.000 0.182 167 G HA3 -0.172 3.819 3.960 0.052 0.000 0.182 167 G C -0.847 174.059 174.900 0.010 0.000 1.003 167 G CA -0.067 45.038 45.100 0.008 0.000 0.666 167 G HN 0.376 nan 8.290 nan 0.000 0.506 168 D N 1.775 122.183 120.400 0.012 0.000 2.472 168 D HA 0.434 5.105 4.640 0.052 0.000 0.237 168 D C 1.412 177.722 176.300 0.017 0.000 1.141 168 D CA 0.924 54.934 54.000 0.016 0.000 0.875 168 D CB 1.106 41.917 40.800 0.018 0.000 1.192 168 D HN 0.608 nan 8.370 nan 0.000 0.450 169 S N 1.427 117.141 115.700 0.023 0.000 2.580 169 S HA -0.024 4.477 4.470 0.052 0.000 0.266 169 S C 1.264 175.884 174.600 0.034 0.000 1.354 169 S CA -0.796 57.421 58.200 0.029 0.000 1.008 169 S CB 0.645 63.871 63.200 0.044 0.000 0.898 169 S HN 0.421 nan 8.310 nan 0.000 0.555 170 L N 0.950 122.192 121.223 0.032 0.000 2.013 170 L HA -0.140 4.231 4.340 0.052 0.000 0.212 170 L C 1.887 178.813 176.870 0.094 0.000 1.073 170 L CA 2.180 57.046 54.840 0.044 0.000 0.753 170 L CB -1.227 40.831 42.059 -0.002 0.000 0.890 170 L HN 0.777 nan 8.230 nan 0.000 0.432 171 D N -0.290 120.191 120.400 0.135 0.000 2.123 171 D HA -0.171 4.500 4.640 0.052 0.000 0.196 171 D C 2.172 178.509 176.300 0.062 0.000 0.992 171 D CA 1.593 55.670 54.000 0.129 0.000 0.833 171 D CB -0.227 40.653 40.800 0.132 0.000 0.954 171 D HN 0.530 nan 8.370 nan 0.000 0.455 172 A N 0.332 123.181 122.820 0.049 0.000 1.930 172 A HA -0.166 4.185 4.320 0.052 0.000 0.217 172 A C 2.558 180.156 177.584 0.024 0.000 1.175 172 A CA 1.204 53.258 52.037 0.028 0.000 0.627 172 A CB -0.859 18.157 19.000 0.027 0.000 0.815 172 A HN 0.338 nan 8.150 nan 0.000 0.443 173 C N -1.118 118.200 119.300 0.030 0.000 2.446 173 C HA 0.102 4.593 4.460 0.052 0.000 0.277 173 C C 3.327 178.331 174.990 0.023 0.000 1.275 173 C CA 0.720 59.754 59.018 0.025 0.000 1.727 173 C CB -1.274 26.481 27.740 0.025 0.000 2.010 173 C HN 0.703 nan 8.230 nan 0.000 0.486 174 A N 0.565 123.405 122.820 0.034 0.000 1.877 174 A HA -0.210 4.140 4.320 0.052 0.000 0.216 174 A C 1.996 179.569 177.584 -0.018 0.000 1.186 174 A CA 1.783 53.835 52.037 0.025 0.000 0.620 174 A CB -0.629 18.407 19.000 0.059 0.000 0.822 174 A HN 0.691 nan 8.150 nan 0.000 0.443 175 E N -0.786 119.398 120.200 -0.026 0.000 2.058 175 E HA -0.209 4.172 4.350 0.052 0.000 0.194 175 E C 1.966 178.547 176.600 -0.032 0.000 0.997 175 E CA 1.298 57.667 56.400 -0.051 0.000 0.801 175 E CB -0.282 29.394 29.700 -0.041 0.000 0.746 175 E HN 0.508 nan 8.360 nan 0.000 0.450 176 L N 0.703 121.920 121.223 -0.010 0.000 2.012 176 L HA -0.111 4.260 4.340 0.052 0.000 0.210 176 L C 2.174 179.042 176.870 -0.004 0.000 1.073 176 L CA 2.417 57.256 54.840 -0.001 0.000 0.748 176 L CB -1.011 41.056 42.059 0.012 0.000 0.891 176 L HN 0.117 nan 8.230 nan 0.000 0.431 177 G N -0.749 108.049 108.800 -0.003 0.000 2.446 177 G HA2 -0.292 3.699 3.960 0.052 0.000 0.217 177 G HA3 -0.292 3.699 3.960 0.052 0.000 0.217 177 G C 1.738 176.627 174.900 -0.018 0.000 1.168 177 G CA 0.954 46.051 45.100 -0.004 0.000 0.771 177 G HN 0.443 nan 8.290 nan 0.000 0.551 178 R N 0.166 120.646 120.500 -0.032 0.000 2.096 178 R HA 0.008 4.379 4.340 0.052 0.000 0.235 178 R C 2.546 178.821 176.300 -0.042 0.000 1.127 178 R CA 1.329 57.401 56.100 -0.047 0.000 0.968 178 R CB -0.265 29.980 30.300 -0.091 0.000 0.861 178 R HN 0.338 nan 8.270 nan 0.000 0.440 179 K N 1.280 121.658 120.400 -0.037 0.000 2.002 179 K HA -0.130 4.221 4.320 0.052 0.000 0.209 179 K C 2.073 178.659 176.600 -0.024 0.000 1.048 179 K CA 1.265 57.536 56.287 -0.028 0.000 0.930 179 K CB -0.091 32.397 32.500 -0.020 0.000 0.714 179 K HN 0.105 nan 8.250 nan 0.000 0.438 180 L N 1.060 122.271 121.223 -0.019 0.000 2.079 180 L HA -0.218 4.153 4.340 0.052 0.000 0.210 180 L C 2.364 179.206 176.870 -0.047 0.000 1.081 180 L CA 1.492 56.319 54.840 -0.022 0.000 0.752 180 L CB -0.656 41.400 42.059 -0.005 0.000 0.896 180 L HN 0.363 nan 8.230 nan 0.000 0.433 181 N N 0.354 119.027 118.700 -0.044 0.000 2.223 181 N HA -0.193 4.578 4.740 0.052 0.000 0.185 181 N C 1.485 176.946 175.510 -0.082 0.000 1.016 181 N CA 1.144 54.159 53.050 -0.059 0.000 0.863 181 N CB -0.052 38.412 38.487 -0.038 0.000 0.983 181 N HN 0.206 nan 8.380 nan 0.000 0.429 182 N N 0.043 118.707 118.700 -0.060 0.000 2.521 182 N HA -0.020 4.751 4.740 0.052 0.000 0.188 182 N C 0.363 175.823 175.510 -0.085 0.000 1.146 182 N CA 0.537 53.555 53.050 -0.054 0.000 0.893 182 N CB 0.267 38.741 38.487 -0.022 0.000 0.975 182 N HN 0.555 nan 8.380 nan 0.000 0.451 183 Q N -1.075 118.651 119.800 -0.124 0.000 2.140 183 Q HA 0.254 4.625 4.340 0.052 0.000 0.227 183 Q C 0.242 176.131 176.000 -0.185 0.000 0.798 183 Q CA -0.258 55.498 55.803 -0.080 0.000 0.987 183 Q CB 1.515 30.246 28.738 -0.011 0.000 1.161 183 Q HN 0.087 nan 8.270 nan 0.000 0.480 184 G N 0.069 108.647 108.800 -0.369 0.000 2.416 184 G HA2 0.546 4.537 3.960 0.052 0.000 0.329 184 G HA3 0.546 4.537 3.960 0.052 0.000 0.329 184 G C -1.133 173.426 174.900 -0.569 0.000 1.173 184 G CA -0.197 44.719 45.100 -0.306 0.000 0.929 184 G HN 0.152 nan 8.290 nan 0.000 0.475 185 H N 0.562 119.606 119.070 -0.044 0.000 2.877 185 H HA 0.512 5.104 4.556 0.060 0.000 0.347 185 H C -0.979 174.312 175.328 -0.060 0.000 1.042 185 H CA -0.560 55.450 56.048 -0.063 0.000 1.276 185 H CB 2.250 31.966 29.762 -0.076 0.000 1.681 185 H HN 0.436 nan 8.280 nan 0.000 0.521 186 S N 2.615 118.326 115.700 0.017 0.000 2.548 186 S HA 0.640 5.140 4.470 0.052 0.000 0.286 186 S C -0.507 174.055 174.600 -0.063 0.000 1.098 186 S CA -0.686 57.505 58.200 -0.015 0.000 0.930 186 S CB 2.344 65.525 63.200 -0.032 0.000 1.070 186 S HN 0.590 nan 8.310 nan 0.000 0.480 187 I N 0.949 121.472 120.570 -0.078 0.000 2.827 187 I HA 0.739 4.940 4.170 0.052 0.000 0.298 187 I C -0.661 175.339 176.117 -0.195 0.000 1.235 187 I CA -0.263 60.935 61.300 -0.170 0.000 1.021 187 I CB 1.914 39.785 38.000 -0.215 0.000 1.259 187 I HN 0.797 nan 8.210 nan 0.000 0.427 188 G N 5.964 114.598 108.800 -0.276 0.000 2.519 188 G HA2 0.722 4.713 3.960 0.052 0.000 0.307 188 G HA3 0.722 4.713 3.960 0.052 0.000 0.307 188 G C -1.585 173.084 174.900 -0.386 0.000 1.266 188 G CA -0.596 44.331 45.100 -0.288 0.000 0.970 188 G HN 0.725 nan 8.290 nan 0.000 0.481 189 I N -1.351 118.960 120.570 -0.431 0.000 2.828 189 I HA 0.946 5.147 4.170 0.052 0.000 0.302 189 I C -0.240 175.736 176.117 -0.235 0.000 1.101 189 I CA -1.571 59.535 61.300 -0.323 0.000 1.031 189 I CB 2.358 40.199 38.000 -0.265 0.000 1.231 189 I HN 0.780 nan 8.210 nan 0.000 0.427 190 A N 4.931 127.680 122.820 -0.119 0.000 2.371 190 A HA 0.785 5.136 4.320 0.052 0.000 0.311 190 A C -0.146 177.403 177.584 -0.058 0.000 1.068 190 A CA -0.593 51.399 52.037 -0.076 0.000 0.744 190 A CB 1.309 20.280 19.000 -0.048 0.000 1.239 190 A HN 0.930 nan 8.150 nan 0.000 0.435 191 L N 1.523 122.700 121.223 -0.077 0.000 2.616 191 L HA 0.415 4.786 4.340 0.052 0.000 0.229 191 L C 0.996 177.829 176.870 -0.062 0.000 1.110 191 L CA 0.736 55.509 54.840 -0.111 0.000 0.884 191 L CB 0.578 42.505 42.059 -0.221 0.000 1.115 191 L HN 0.868 nan 8.230 nan 0.000 0.481 192 G N -0.424 108.356 108.800 -0.032 0.000 2.716 192 G HA2 0.553 4.544 3.960 0.052 0.000 0.299 192 G HA3 0.553 4.544 3.960 0.052 0.000 0.299 192 G C -1.176 173.728 174.900 0.006 0.000 1.450 192 G CA -0.128 44.965 45.100 -0.011 0.000 0.968 192 G HN -0.009 nan 8.290 nan 0.000 0.566 193 A N 0.224 123.055 122.820 0.018 0.000 2.386 193 A HA 0.611 4.962 4.320 0.052 0.000 0.246 193 A C 1.483 179.096 177.584 0.049 0.000 1.089 193 A CA 0.349 52.407 52.037 0.036 0.000 0.790 193 A CB -0.321 18.706 19.000 0.044 0.000 1.042 193 A HN 2.275 nan 8.150 nan 0.000 0.497 207 A N 0.761 123.595 122.820 0.024 0.000 2.251 207 A HA 0.545 4.896 4.320 0.052 0.000 0.278 207 A C -0.705 176.896 177.584 0.028 0.000 1.206 207 A CA -0.250 51.802 52.037 0.025 0.000 0.822 207 A CB 0.070 19.086 19.000 0.027 0.000 1.187 207 A HN 0.730 nan 8.150 nan 0.000 0.504 208 D N 1.266 121.684 120.400 0.031 0.000 2.425 208 D HA 0.278 4.949 4.640 0.052 0.000 0.247 208 D C -0.162 176.173 176.300 0.058 0.000 1.147 208 D CA 0.527 54.549 54.000 0.036 0.000 0.879 208 D CB 0.036 40.857 40.800 0.034 0.000 1.179 208 D HN 0.430 nan 8.370 nan 0.000 0.456 209 N N 1.041 119.785 118.700 0.073 0.000 2.754 209 N HA -0.238 4.533 4.740 0.052 0.000 0.248 209 N C -0.617 174.994 175.510 0.169 0.000 1.093 209 N CA 0.823 53.961 53.050 0.147 0.000 0.699 209 N CB -1.002 37.577 38.487 0.153 0.000 1.016 209 N HN 0.725 nan 8.380 nan 0.000 0.552 210 E N 0.300 120.566 120.200 0.111 0.000 2.288 210 E HA 0.606 4.987 4.350 0.052 0.000 0.268 210 E C -0.376 176.278 176.600 0.090 0.000 0.885 210 E CA -0.795 55.670 56.400 0.107 0.000 0.767 210 E CB 1.434 31.174 29.700 0.065 0.000 1.220 210 E HN 0.293 nan 8.360 nan 0.000 0.427 211 M N 1.289 120.962 119.600 0.122 0.000 2.591 211 M HA 0.564 5.075 4.480 0.052 0.000 0.306 211 M C -0.867 175.497 176.300 0.106 0.000 1.190 211 M CA -1.013 54.350 55.300 0.106 0.000 0.889 211 M CB 2.088 34.801 32.600 0.188 0.000 1.728 211 M HN 0.242 nan 8.290 nan 0.000 0.458 212 E N 2.102 122.343 120.200 0.069 0.000 2.052 212 E HA 0.309 4.690 4.350 0.052 0.000 0.283 212 E C -2.019 174.634 176.600 0.088 0.000 1.071 212 E CA -0.192 56.248 56.400 0.066 0.000 0.851 212 E CB 0.386 30.096 29.700 0.017 0.000 1.066 212 E HN 0.545 nan 8.360 nan 0.000 0.396 213 F N 4.089 124.026 119.950 -0.023 0.000 2.424 213 F HA 0.464 5.027 4.527 0.061 0.000 0.356 213 F C 1.212 176.984 175.800 -0.046 0.000 1.110 213 F CA 0.482 58.462 58.000 -0.034 0.000 1.161 213 F CB 0.902 39.895 39.000 -0.013 0.000 1.115 213 F HN 0.609 nan 8.300 nan 0.000 0.507 214 G N 4.219 112.646 108.800 -0.623 0.000 2.204 214 G HA2 -0.191 3.800 3.960 0.052 0.000 0.244 214 G HA3 -0.191 3.800 3.960 0.052 0.000 0.244 214 G C -0.338 174.422 174.900 -0.234 0.000 1.062 214 G CA -0.043 44.782 45.100 -0.459 0.000 0.798 214 G HN 0.849 nan 8.290 nan 0.000 0.496 215 V N 0.137 119.929 119.914 -0.204 0.000 2.963 215 V HA 0.651 4.802 4.120 0.052 0.000 0.306 215 V C 1.382 177.398 176.094 -0.130 0.000 1.077 215 V CA 0.937 63.159 62.300 -0.131 0.000 1.124 215 V CB 1.346 33.103 31.823 -0.109 0.000 0.987 215 V HN 1.021 nan 8.190 nan 0.000 0.487 216 G N 3.657 112.397 108.800 -0.101 0.000 2.511 216 G HA2 0.439 4.430 3.960 0.052 0.000 0.316 216 G HA3 0.439 4.430 3.960 0.052 0.000 0.316 216 G C 0.535 175.328 174.900 -0.179 0.000 1.210 216 G CA -0.191 44.842 45.100 -0.111 0.000 0.969 216 G HN 1.074 nan 8.290 nan 0.000 0.492 217 I N -2.869 117.523 120.570 -0.297 0.000 3.684 217 I HA 0.281 4.482 4.170 0.052 0.000 0.304 217 I C 0.720 176.426 176.117 -0.685 0.000 1.278 217 I CA 0.156 61.224 61.300 -0.386 0.000 1.272 217 I CB -0.172 37.633 38.000 -0.325 0.000 1.029 217 I HN 0.451 nan 8.210 nan 0.000 0.458 218 H N 1.161 119.885 119.070 -0.576 0.000 2.528 218 H HA 0.428 5.018 4.556 0.056 0.000 0.282 218 H C 1.411 176.399 175.328 -0.567 0.000 1.097 218 H CA 0.177 55.530 56.048 -1.158 0.000 1.121 218 H CB 0.879 30.139 29.762 -0.838 0.000 1.590 218 H HN 0.492 nan 8.280 nan 0.000 0.553 219 G N 1.138 109.822 108.800 -0.194 0.000 2.179 219 G HA2 -0.318 3.673 3.960 0.052 0.000 0.260 219 G HA3 -0.318 3.673 3.960 0.052 0.000 0.260 219 G C -0.012 174.901 174.900 0.021 0.000 0.977 219 G CA -0.077 45.015 45.100 -0.013 0.000 0.641 219 G HN 0.413 nan 8.290 nan 0.000 0.533 220 E N 1.467 121.680 120.200 0.022 0.000 2.437 220 E HA 0.402 4.783 4.350 0.052 0.000 0.263 220 E C -1.887 174.699 176.600 -0.023 0.000 1.030 220 E CA -0.810 55.592 56.400 0.004 0.000 0.934 220 E CB 0.314 30.021 29.700 0.011 0.000 0.943 220 E HN 0.280 nan 8.360 nan 0.000 0.444 221 P HA 0.036 nan 4.420 nan 0.000 0.268 221 P C 0.059 177.338 177.300 -0.034 0.000 1.208 221 P CA 0.139 63.224 63.100 -0.025 0.000 0.777 221 P CB 0.704 32.389 31.700 -0.025 0.000 0.875 222 G N 0.821 109.606 108.800 -0.025 0.000 2.543 222 G HA2 0.242 4.233 3.960 0.052 0.000 0.267 222 G HA3 0.242 4.233 3.960 0.052 0.000 0.267 222 G C 1.054 175.955 174.900 0.001 0.000 1.406 222 G CA -0.754 44.325 45.100 -0.035 0.000 1.048 222 G HN 0.391 nan 8.290 nan 0.000 0.548 223 I N 0.356 120.944 120.570 0.031 0.000 2.151 223 I HA -0.050 4.151 4.170 0.052 0.000 0.243 223 I C 0.818 176.984 176.117 0.083 0.000 1.080 223 I CA 1.990 63.338 61.300 0.080 0.000 1.339 223 I CB -0.361 37.752 38.000 0.189 0.000 1.039 223 I HN 0.678 nan 8.210 nan 0.000 0.409 224 D N -1.966 118.504 120.400 0.116 0.000 2.809 224 D HA 0.291 4.962 4.640 0.052 0.000 0.336 224 D C -0.548 175.808 176.300 0.094 0.000 1.367 224 D CA -0.860 53.188 54.000 0.080 0.000 0.815 224 D CB 0.634 41.468 40.800 0.057 0.000 1.381 224 D HN -0.133 nan 8.370 nan 0.000 0.471 225 R N -0.495 120.043 120.500 0.063 0.000 2.474 225 R HA 0.835 5.206 4.340 0.052 0.000 0.295 225 R C 0.021 176.350 176.300 0.049 0.000 0.980 225 R CA -0.812 55.327 56.100 0.065 0.000 0.934 225 R CB 1.737 32.065 30.300 0.047 0.000 1.101 225 R HN 0.621 nan 8.270 nan 0.000 0.469 226 R N 1.126 121.659 120.500 0.055 0.000 2.752 226 R HA 0.527 4.898 4.340 0.052 0.000 0.271 226 R C -3.112 173.218 176.300 0.050 0.000 1.026 226 R CA -2.244 53.868 56.100 0.019 0.000 0.901 226 R CB 1.001 31.270 30.300 -0.052 0.000 1.243 226 R HN 0.273 nan 8.270 nan 0.000 0.463 227 P HA 0.068 nan 4.420 nan 0.000 0.271 227 P C -1.350 176.017 177.300 0.112 0.000 1.216 227 P CA -0.105 63.034 63.100 0.066 0.000 0.776 227 P CB 0.240 31.953 31.700 0.021 0.000 0.881 228 F N 2.915 122.878 119.950 0.021 0.000 2.350 228 F HA 0.237 4.794 4.527 0.050 0.000 0.365 228 F C 0.918 176.738 175.800 0.033 0.000 1.122 228 F CA 0.387 58.410 58.000 0.039 0.000 1.139 228 F CB 0.553 39.588 39.000 0.058 0.000 1.220 228 F HN 0.195 nan 8.300 nan 0.000 0.499 229 S N 2.258 117.695 115.700 -0.438 0.000 2.460 229 S HA 0.131 4.632 4.470 0.052 0.000 0.226 229 S C 0.150 174.472 174.600 -0.464 0.000 1.057 229 S CA 0.524 58.537 58.200 -0.311 0.000 0.948 229 S CB -0.029 63.054 63.200 -0.196 0.000 0.822 229 S HN 0.693 nan 8.310 nan 0.000 0.512 230 S N -0.426 114.822 115.700 -0.753 0.000 2.587 230 S HA 0.480 4.981 4.470 0.052 0.000 0.269 230 S C 0.068 174.332 174.600 -0.561 0.000 1.154 230 S CA -0.761 57.104 58.200 -0.559 0.000 0.824 230 S CB 0.901 63.969 63.200 -0.220 0.000 1.118 230 S HN 0.016 nan 8.310 nan 0.000 0.462 231 L N 1.230 122.380 121.223 -0.122 0.000 2.046 231 L HA 0.054 4.425 4.340 0.052 0.000 0.208 231 L C 1.813 178.723 176.870 0.065 0.000 1.077 231 L CA 2.229 57.146 54.840 0.128 0.000 0.747 231 L CB -0.895 41.268 42.059 0.174 0.000 0.896 231 L HN 0.849 nan 8.230 nan 0.000 0.432 232 D N -0.851 119.547 120.400 -0.004 0.000 2.117 232 D HA -0.203 4.468 4.640 0.052 0.000 0.197 232 D C 2.229 178.524 176.300 -0.008 0.000 0.987 232 D CA 1.310 55.306 54.000 -0.006 0.000 0.829 232 D CB -0.061 40.722 40.800 -0.029 0.000 0.961 232 D HN 0.501 nan 8.370 nan 0.000 0.460 233 Q N -0.351 119.414 119.800 -0.058 0.000 2.167 233 Q HA -0.058 4.313 4.340 0.052 0.000 0.202 233 Q C 2.090 178.086 176.000 -0.006 0.000 0.970 233 Q CA 1.235 57.004 55.803 -0.058 0.000 0.855 233 Q CB 0.004 28.672 28.738 -0.117 0.000 0.911 233 Q HN 0.204 nan 8.270 nan 0.000 0.438 234 T N 0.369 114.934 114.554 0.020 0.000 2.708 234 T HA -0.113 4.268 4.350 0.052 0.000 0.266 234 T C 2.008 176.873 174.700 0.274 0.000 1.037 234 T CA 1.243 63.449 62.100 0.177 0.000 1.146 234 T CB -0.203 68.871 68.868 0.343 0.000 0.865 234 T HN 0.047 nan 8.240 nan 0.000 0.435 235 V N 2.171 122.248 119.914 0.271 0.000 2.343 235 V HA -0.185 3.966 4.120 0.052 0.000 0.247 235 V C 2.391 178.617 176.094 0.220 0.000 1.051 235 V CA 1.718 64.183 62.300 0.275 0.000 1.036 235 V CB -0.635 31.300 31.823 0.186 0.000 0.654 235 V HN 0.418 nan 8.190 nan 0.000 0.451 236 D N 0.469 120.949 120.400 0.134 0.000 2.116 236 D HA -0.228 4.443 4.640 0.052 0.000 0.193 236 D C 2.200 178.613 176.300 0.187 0.000 0.998 236 D CA 1.965 56.038 54.000 0.123 0.000 0.836 236 D CB -0.289 40.538 40.800 0.046 0.000 0.951 236 D HN 0.810 nan 8.370 nan 0.000 0.449 237 E N 0.085 120.378 120.200 0.155 0.000 2.152 237 E HA -0.095 4.286 4.350 0.052 0.000 0.192 237 E C 2.134 178.939 176.600 0.342 0.000 0.983 237 E CA 0.483 56.971 56.400 0.146 0.000 0.818 237 E CB -0.330 29.327 29.700 -0.071 0.000 0.758 237 E HN 0.239 nan 8.360 nan 0.000 0.467 238 M N 0.312 120.155 119.600 0.404 0.000 2.086 238 M HA -0.065 4.446 4.480 0.052 0.000 0.261 238 M C 2.193 178.626 176.300 0.222 0.000 1.067 238 M CA 1.598 57.086 55.300 0.313 0.000 1.116 238 M CB -0.378 32.362 32.600 0.233 0.000 1.348 238 M HN 0.125 nan 8.290 nan 0.000 0.407 239 F N 1.701 121.714 119.950 0.105 0.000 2.102 239 F HA -0.258 4.299 4.527 0.051 0.000 0.298 239 F C 1.927 177.749 175.800 0.037 0.000 1.105 239 F CA 1.812 59.843 58.000 0.053 0.000 1.239 239 F CB -0.293 38.729 39.000 0.035 0.000 0.991 239 F HN 0.140 nan 8.300 nan 0.000 0.474 240 D N -0.480 120.021 120.400 0.169 0.000 2.144 240 D HA -0.154 4.516 4.640 0.052 0.000 0.199 240 D C 2.276 178.558 176.300 -0.030 0.000 0.984 240 D CA 1.948 55.977 54.000 0.047 0.000 0.834 240 D CB -0.732 40.128 40.800 0.100 0.000 0.955 240 D HN 0.302 nan 8.370 nan 0.000 0.465 241 T N 1.287 115.871 114.554 0.049 0.000 2.821 241 T HA -0.038 4.343 4.350 0.052 0.000 0.267 241 T C 2.242 176.901 174.700 -0.068 0.000 1.046 241 T CA 0.346 62.472 62.100 0.043 0.000 1.139 241 T CB -0.199 68.774 68.868 0.175 0.000 0.871 241 T HN 0.133 nan 8.240 nan 0.000 0.454 242 L N 0.450 121.591 121.223 -0.137 0.000 2.043 242 L HA -0.120 4.251 4.340 0.052 0.000 0.212 242 L C 2.461 179.154 176.870 -0.294 0.000 1.075 242 L CA 1.343 56.053 54.840 -0.216 0.000 0.752 242 L CB -0.656 41.232 42.059 -0.284 0.000 0.891 242 L HN 0.286 nan 8.230 nan 0.000 0.432 243 L N -1.302 119.712 121.223 -0.348 0.000 2.023 243 L HA -0.147 4.223 4.340 0.052 0.000 0.205 243 L C 2.512 179.285 176.870 -0.162 0.000 1.073 243 L CA 0.726 55.387 54.840 -0.298 0.000 0.745 243 L CB -0.550 41.323 42.059 -0.310 0.000 0.900 243 L HN 0.031 nan 8.230 nan 0.000 0.435 244 V N 0.070 119.919 119.914 -0.109 0.000 2.407 244 V HA -0.215 3.936 4.120 0.052 0.000 0.248 244 V C 1.384 177.456 176.094 -0.037 0.000 1.055 244 V CA 1.622 63.891 62.300 -0.052 0.000 1.049 244 V CB -0.614 31.195 31.823 -0.024 0.000 0.662 244 V HN 0.466 nan 8.190 nan 0.000 0.455 245 N N 0.325 118.996 118.700 -0.048 0.000 2.268 245 N HA 0.117 4.888 4.740 0.052 0.000 0.204 245 N C 1.541 177.040 175.510 -0.019 0.000 1.124 245 N CA 0.717 53.745 53.050 -0.036 0.000 0.838 245 N CB 0.463 38.917 38.487 -0.055 0.000 0.994 245 N HN 0.411 nan 8.380 nan 0.000 0.489 246 G N -0.573 108.207 108.800 -0.033 0.000 2.403 246 G HA2 -0.133 3.858 3.960 0.052 0.000 0.216 246 G HA3 -0.133 3.858 3.960 0.052 0.000 0.216 246 G C 0.697 175.669 174.900 0.120 0.000 1.154 246 G CA 0.152 45.253 45.100 0.003 0.000 0.784 246 G HN 0.328 nan 8.290 nan 0.000 0.538 247 S N -0.261 115.492 115.700 0.087 0.000 2.531 247 S HA 0.457 4.958 4.470 0.052 0.000 0.279 247 S C -1.276 173.457 174.600 0.221 0.000 1.305 247 S CA -0.502 57.778 58.200 0.133 0.000 1.058 247 S CB 0.377 63.632 63.200 0.092 0.000 0.899 247 S HN 0.301 nan 8.310 nan 0.000 0.493 248 Y N 4.977 125.307 120.300 0.050 0.000 2.348 248 Y HA 0.368 4.947 4.550 0.050 0.000 0.321 248 Y C -1.006 174.918 175.900 0.040 0.000 1.163 248 Y CA -1.034 57.068 58.100 0.003 0.000 1.070 248 Y CB 0.780 39.226 38.460 -0.023 0.000 1.250 248 Y HN 0.937 nan 8.280 nan 0.000 0.425 249 H N 5.304 124.145 119.070 -0.380 0.000 2.489 249 H HA 0.946 5.534 4.556 0.053 0.000 0.343 249 H C -0.747 174.222 175.328 -0.597 0.000 1.086 249 H CA -0.768 55.045 56.048 -0.393 0.000 1.198 249 H CB 1.581 31.241 29.762 -0.170 0.000 1.490 249 H HN 0.705 nan 8.280 nan 0.000 0.504 250 R N 1.798 122.042 120.500 -0.427 0.000 2.741 250 R HA 0.369 4.740 4.340 0.052 0.000 0.276 250 R C -1.792 174.421 176.300 -0.145 0.000 1.028 250 R CA -0.699 55.186 56.100 -0.359 0.000 0.865 250 R CB 0.198 30.160 30.300 -0.563 0.000 1.268 250 R HN 0.647 nan 8.270 nan 0.000 0.475 251 T N 2.011 116.518 114.554 -0.078 0.000 2.795 251 T HA 0.609 4.990 4.350 0.052 0.000 0.282 251 T C -0.060 174.638 174.700 -0.003 0.000 0.980 251 T CA -0.517 61.572 62.100 -0.019 0.000 1.012 251 T CB 0.661 69.527 68.868 -0.003 0.000 0.936 251 T HN 0.305 nan 8.240 nan 0.000 0.457 252 L N 2.596 123.842 121.223 0.039 0.000 2.354 252 L HA 0.639 5.010 4.340 0.052 0.000 0.269 252 L C 0.214 177.166 176.870 0.136 0.000 1.005 252 L CA -1.109 53.772 54.840 0.069 0.000 0.819 252 L CB 2.195 44.298 42.059 0.074 0.000 1.311 252 L HN 0.370 nan 8.230 nan 0.000 0.423 253 R N 1.502 122.075 120.500 0.122 0.000 2.407 253 R HA 0.634 5.005 4.340 0.052 0.000 0.303 253 R C -1.296 175.218 176.300 0.357 0.000 0.981 253 R CA -0.368 55.826 56.100 0.157 0.000 0.905 253 R CB 1.259 31.544 30.300 -0.024 0.000 1.099 253 R HN 0.483 nan 8.270 nan 0.000 0.459 254 F N 0.507 120.652 119.950 0.324 0.000 2.588 254 F HA 0.492 5.049 4.527 0.050 0.000 0.314 254 F C -1.273 174.834 175.800 0.512 0.000 1.069 254 F CA -1.424 56.823 58.000 0.410 0.000 0.931 254 F CB 0.996 40.127 39.000 0.217 0.000 1.260 254 F HN 0.448 nan 8.300 nan 0.000 0.465 255 W N 4.569 126.046 121.300 0.296 0.000 2.345 255 W HA 0.226 4.915 4.660 0.049 0.000 0.308 255 W C -0.989 175.492 176.519 -0.064 0.000 1.273 255 W CA -0.094 57.126 57.345 -0.208 0.000 1.243 255 W CB 1.186 30.441 29.460 -0.341 0.000 1.260 255 W HN 0.670 nan 8.180 nan 0.000 0.509 256 D N 6.480 126.348 120.400 -0.886 0.000 2.411 256 D HA -0.035 4.636 4.640 0.052 0.000 0.225 256 D C 0.677 176.495 176.300 -0.804 0.000 1.156 256 D CA -0.358 53.269 54.000 -0.622 0.000 0.874 256 D CB 0.389 40.827 40.800 -0.603 0.000 1.034 256 D HN 0.468 nan 8.370 nan 0.000 0.502 257 Y N 2.356 122.508 120.300 -0.247 0.000 2.561 257 Y HA 0.049 4.629 4.550 0.049 0.000 0.291 257 Y C 1.635 177.581 175.900 0.076 0.000 1.141 257 Y CA 0.387 58.524 58.100 0.060 0.000 1.303 257 Y CB -0.142 38.545 38.460 0.379 0.000 1.015 257 Y HN 0.216 nan 8.280 nan 0.000 0.547 258 Q N 1.056 120.600 119.800 -0.426 0.000 2.049 258 Q HA -0.132 4.239 4.340 0.052 0.000 0.198 258 Q C 1.972 177.888 176.000 -0.140 0.000 0.971 258 Q CA 1.618 57.287 55.803 -0.223 0.000 0.833 258 Q CB -0.303 28.255 28.738 -0.301 0.000 0.896 258 Q HN 0.715 nan 8.270 nan 0.000 0.434 259 Q N -0.666 118.974 119.800 -0.268 0.000 2.269 259 Q HA 0.074 4.445 4.340 0.052 0.000 0.201 259 Q C 0.469 176.271 176.000 -0.330 0.000 0.946 259 Q CA 0.598 56.239 55.803 -0.270 0.000 0.877 259 Q CB 0.361 28.899 28.738 -0.334 0.000 0.963 259 Q HN 0.556 nan 8.270 nan 0.000 0.472 260 G N 2.082 110.562 108.800 -0.533 0.000 2.289 260 G HA2 -0.244 3.747 3.960 0.052 0.000 0.280 260 G HA3 -0.244 3.747 3.960 0.052 0.000 0.280 260 G C -0.123 174.109 174.900 -1.113 0.000 1.089 260 G CA 0.429 45.039 45.100 -0.817 0.000 0.939 260 G HN 0.410 nan 8.290 nan 0.000 0.499 261 S N -1.885 112.815 115.700 -1.666 0.000 2.588 261 S HA 0.687 5.188 4.470 0.052 0.000 0.269 261 S C -0.447 173.305 174.600 -1.413 0.000 1.157 261 S CA -1.165 56.231 58.200 -1.340 0.000 0.824 261 S CB 1.088 63.940 63.200 -0.580 0.000 1.126 261 S HN 0.727 nan 8.310 nan 0.000 0.464 262 W N 1.348 122.357 121.300 -0.485 0.000 2.216 262 W HA 0.447 5.136 4.660 0.048 0.000 0.326 262 W C 0.530 176.807 176.519 -0.403 0.000 1.319 262 W CA -0.003 57.178 57.345 -0.274 0.000 1.213 262 W CB 0.543 29.991 29.460 -0.020 0.000 1.171 262 W HN 0.444 nan 8.180 nan 0.000 0.557 263 Q N 2.928 122.530 119.800 -0.330 0.000 2.340 263 Q HA 0.256 4.627 4.340 0.052 0.000 0.268 263 Q C -0.510 175.340 176.000 -0.251 0.000 1.031 263 Q CA -0.757 54.784 55.803 -0.437 0.000 0.804 263 Q CB 2.042 30.289 28.738 -0.819 0.000 1.286 263 Q HN 0.539 nan 8.270 nan 0.000 0.448 264 E N 1.506 121.669 120.200 -0.061 0.000 2.301 264 E HA 0.299 4.680 4.350 0.052 0.000 0.275 264 E C -0.590 176.076 176.600 0.110 0.000 1.030 264 E CA -0.245 56.180 56.400 0.040 0.000 0.852 264 E CB 1.489 31.202 29.700 0.022 0.000 1.060 264 E HN 0.340 nan 8.360 nan 0.000 0.401 265 E N 2.399 122.700 120.200 0.168 0.000 2.260 265 E HA 0.093 4.473 4.350 0.052 0.000 0.266 265 E C -1.175 175.472 176.600 0.079 0.000 0.887 265 E CA -0.441 56.054 56.400 0.159 0.000 0.777 265 E CB 1.476 31.326 29.700 0.249 0.000 1.205 265 E HN 0.408 nan 8.360 nan 0.000 0.414 266 Q N 3.117 122.943 119.800 0.043 0.000 2.296 266 Q HA 0.102 4.473 4.340 0.052 0.000 0.262 266 Q C -0.498 175.503 176.000 0.001 0.000 0.981 266 Q CA 0.284 56.095 55.803 0.013 0.000 0.905 266 Q CB 1.046 29.787 28.738 0.005 0.000 1.186 266 Q HN 0.441 nan 8.270 nan 0.000 0.399 267 Q N 0.870 120.658 119.800 -0.020 0.000 2.416 267 Q HA 0.599 4.970 4.340 0.052 0.000 0.281 267 Q C -1.268 174.707 176.000 -0.042 0.000 1.067 267 Q CA -0.925 54.863 55.803 -0.025 0.000 0.809 267 Q CB 1.839 30.565 28.738 -0.021 0.000 1.418 267 Q HN 0.317 nan 8.270 nan 0.000 0.411 268 T N 1.573 116.118 114.554 -0.015 0.000 2.824 268 T HA 0.422 4.803 4.350 0.052 0.000 0.282 268 T C -0.752 173.967 174.700 0.031 0.000 0.993 268 T CA -0.807 61.298 62.100 0.009 0.000 0.967 268 T CB 1.265 70.147 68.868 0.022 0.000 0.960 268 T HN 0.360 nan 8.240 nan 0.000 0.441 269 K N 2.717 123.160 120.400 0.072 0.000 2.172 269 K HA 0.411 4.762 4.320 0.052 0.000 0.276 269 K C 0.012 176.686 176.600 0.124 0.000 1.013 269 K CA -1.048 55.302 56.287 0.105 0.000 0.913 269 K CB 0.824 33.414 32.500 0.150 0.000 1.055 269 K HN 0.354 nan 8.250 nan 0.000 0.461 270 Q N 2.664 122.532 119.800 0.113 0.000 2.230 270 Q HA 0.308 4.679 4.340 0.052 0.000 0.248 270 Q C -2.193 173.872 176.000 0.110 0.000 0.915 270 Q CA -2.285 53.572 55.803 0.090 0.000 0.900 270 Q CB 0.590 29.361 28.738 0.055 0.000 1.229 270 Q HN 0.439 nan 8.270 nan 0.000 0.439 271 P HA 0.093 nan 4.420 nan 0.000 0.272 271 P C -0.163 177.047 177.300 -0.149 0.000 1.240 271 P CA -0.273 62.759 63.100 -0.113 0.000 0.791 271 P CB 0.695 32.329 31.700 -0.111 0.000 0.978 272 L N 1.162 122.189 121.223 -0.326 0.000 2.485 272 L HA 0.091 4.461 4.340 0.052 0.000 0.275 272 L C 1.213 178.009 176.870 -0.123 0.000 1.207 272 L CA 0.650 55.369 54.840 -0.201 0.000 0.855 272 L CB -0.345 41.555 42.059 -0.264 0.000 1.114 272 L HN 0.526 nan 8.230 nan 0.000 0.485 273 Q N 1.154 120.919 119.800 -0.057 0.000 2.511 273 Q HA 0.394 4.765 4.340 0.052 0.000 0.289 273 Q C -0.882 175.115 176.000 -0.006 0.000 1.021 273 Q CA -0.922 54.862 55.803 -0.031 0.000 0.785 273 Q CB 1.520 30.244 28.738 -0.023 0.000 1.472 273 Q HN 0.437 nan 8.270 nan 0.000 0.411 274 S N -0.607 115.095 115.700 0.003 0.000 2.558 274 S HA 0.337 4.838 4.470 0.052 0.000 0.293 274 S C 1.131 175.735 174.600 0.006 0.000 1.292 274 S CA 1.700 59.907 58.200 0.011 0.000 1.063 274 S CB -0.550 62.656 63.200 0.010 0.000 0.831 274 S HN 1.366 nan 8.310 nan 0.000 0.499 275 G N 4.129 112.934 108.800 0.008 0.000 2.258 275 G HA2 -0.190 3.801 3.960 0.052 0.000 0.233 275 G HA3 -0.190 3.801 3.960 0.052 0.000 0.233 275 G C -0.248 174.655 174.900 0.006 0.000 1.006 275 G CA 0.105 45.208 45.100 0.005 0.000 0.620 275 G HN 0.715 nan 8.290 nan 0.000 0.511 276 D N 1.340 121.744 120.400 0.007 0.000 2.414 276 D HA 0.492 5.163 4.640 0.052 0.000 0.242 276 D C 0.970 177.273 176.300 0.006 0.000 1.129 276 D CA 0.285 54.289 54.000 0.007 0.000 0.885 276 D CB 0.542 41.346 40.800 0.007 0.000 1.198 276 D HN 0.473 nan 8.370 nan 0.000 0.437 277 R N 0.611 121.112 120.500 0.002 0.000 2.460 277 R HA 0.636 5.007 4.340 0.052 0.000 0.303 277 R C -0.424 175.867 176.300 -0.015 0.000 0.968 277 R CA -0.981 55.114 56.100 -0.007 0.000 0.889 277 R CB 1.656 31.949 30.300 -0.011 0.000 1.123 277 R HN 0.270 nan 8.270 nan 0.000 0.455 278 V N -0.289 119.609 119.914 -0.026 0.000 3.007 278 V HA 0.620 4.771 4.120 0.052 0.000 0.311 278 V C -0.340 175.695 176.094 -0.098 0.000 1.120 278 V CA -1.098 61.178 62.300 -0.040 0.000 0.980 278 V CB 2.009 33.831 31.823 -0.002 0.000 1.033 278 V HN 0.631 nan 8.190 nan 0.000 0.429 279 I N 2.711 123.184 120.570 -0.161 0.000 2.353 279 I HA 0.731 4.932 4.170 0.052 0.000 0.293 279 I C 0.528 176.549 176.117 -0.160 0.000 0.992 279 I CA -0.463 60.666 61.300 -0.284 0.000 1.268 279 I CB 1.684 39.354 38.000 -0.551 0.000 1.387 279 I HN 0.969 nan 8.210 nan 0.000 0.478 280 A N 7.115 129.877 122.820 -0.098 0.000 2.318 280 A HA 0.707 5.058 4.320 0.052 0.000 0.324 280 A C -1.056 176.536 177.584 0.012 0.000 1.170 280 A CA -0.458 51.594 52.037 0.025 0.000 0.810 280 A CB 1.175 20.274 19.000 0.165 0.000 1.198 280 A HN 0.571 nan 8.150 nan 0.000 0.484 281 L N 3.922 125.167 121.223 0.037 0.000 2.316 281 L HA 0.609 4.980 4.340 0.052 0.000 0.280 281 L C -1.101 175.841 176.870 0.119 0.000 1.006 281 L CA -0.281 54.588 54.840 0.048 0.000 0.836 281 L CB 1.540 43.612 42.059 0.023 0.000 1.221 281 L HN 0.347 nan 8.230 nan 0.000 0.418 282 V N 5.279 125.272 119.914 0.131 0.000 2.333 282 V HA 0.446 4.597 4.120 0.052 0.000 0.274 282 V C -0.187 176.004 176.094 0.163 0.000 1.028 282 V CA -0.485 61.908 62.300 0.156 0.000 0.851 282 V CB 1.057 32.949 31.823 0.115 0.000 1.000 282 V HN 0.859 nan 8.190 nan 0.000 0.456 283 N N 4.025 122.851 118.700 0.210 0.000 2.372 283 N HA 0.279 5.050 4.740 0.052 0.000 0.285 283 N C -0.497 175.132 175.510 0.199 0.000 1.008 283 N CA -0.501 52.680 53.050 0.218 0.000 0.880 283 N CB 1.314 39.925 38.487 0.207 0.000 1.239 283 N HN 0.549 nan 8.380 nan 0.000 0.484 284 N N 3.572 122.355 118.700 0.138 0.000 2.442 284 N HA 0.121 4.892 4.740 0.052 0.000 0.265 284 N C 0.564 176.133 175.510 0.098 0.000 1.138 284 N CA 0.045 53.161 53.050 0.111 0.000 0.956 284 N CB 0.504 39.015 38.487 0.040 0.000 1.067 284 N HN 0.648 nan 8.380 nan 0.000 0.474 285 L N 2.312 123.598 121.223 0.106 0.000 2.552 285 L HA 0.183 4.553 4.340 0.052 0.000 0.227 285 L C 1.504 178.410 176.870 0.060 0.000 1.146 285 L CA 0.709 55.590 54.840 0.069 0.000 0.858 285 L CB -0.083 42.001 42.059 0.042 0.000 0.969 285 L HN 0.848 nan 8.230 nan 0.000 0.451 286 G N -1.479 107.354 108.800 0.055 0.000 3.685 286 G HA2 -0.026 3.965 3.960 0.052 0.000 0.215 286 G HA3 -0.026 3.965 3.960 0.052 0.000 0.215 286 G C 0.549 175.467 174.900 0.029 0.000 0.987 286 G CA 0.172 45.296 45.100 0.039 0.000 0.884 286 G HN 0.165 nan 8.290 nan 0.000 0.406 287 A N 0.812 123.653 122.820 0.035 0.000 2.610 287 A HA 0.649 5.000 4.320 0.052 0.000 0.291 287 A C 0.426 178.028 177.584 0.031 0.000 1.116 287 A CA 0.703 52.755 52.037 0.027 0.000 0.963 287 A CB 0.224 19.237 19.000 0.022 0.000 1.220 287 A HN 0.306 nan 8.150 nan 0.000 0.530 288 T N 3.363 117.944 114.554 0.044 0.000 2.780 288 T HA 0.433 4.814 4.350 0.052 0.000 0.294 288 T C -2.666 172.046 174.700 0.021 0.000 0.949 288 T CA -0.814 61.315 62.100 0.047 0.000 1.074 288 T CB 0.943 69.866 68.868 0.091 0.000 0.910 288 T HN 0.123 nan 8.240 nan 0.000 0.501 289 P HA 0.025 nan 4.420 nan 0.000 0.264 289 P C 0.892 178.195 177.300 0.005 0.000 1.183 289 P CA -0.353 62.757 63.100 0.017 0.000 0.763 289 P CB 0.452 32.167 31.700 0.025 0.000 0.807 290 L N 4.255 125.483 121.223 0.008 0.000 2.079 290 L HA -0.232 4.139 4.340 0.052 0.000 0.210 290 L C 2.160 179.047 176.870 0.029 0.000 1.081 290 L CA 2.468 57.300 54.840 -0.014 0.000 0.752 290 L CB -1.390 40.680 42.059 0.018 0.000 0.896 290 L HN 0.448 nan 8.230 nan 0.000 0.433 291 S N -1.115 114.645 115.700 0.100 0.000 2.374 291 S HA -0.291 4.210 4.470 0.052 0.000 0.227 291 S C 1.806 176.473 174.600 0.112 0.000 1.037 291 S CA 1.619 59.913 58.200 0.157 0.000 1.024 291 S CB -0.887 62.375 63.200 0.102 0.000 0.861 291 S HN 0.680 nan 8.310 nan 0.000 0.456 292 E N 1.237 121.457 120.200 0.033 0.000 2.150 292 E HA 0.012 4.393 4.350 0.052 0.000 0.193 292 E C 2.096 178.635 176.600 -0.101 0.000 0.985 292 E CA 1.106 57.499 56.400 -0.013 0.000 0.814 292 E CB -0.374 29.317 29.700 -0.016 0.000 0.752 292 E HN 0.539 nan 8.360 nan 0.000 0.466 293 L N -0.144 120.988 121.223 -0.151 0.000 2.131 293 L HA -0.181 4.190 4.340 0.052 0.000 0.210 293 L C 2.080 178.843 176.870 -0.178 0.000 1.092 293 L CA 1.157 55.851 54.840 -0.244 0.000 0.759 293 L CB -0.455 41.444 42.059 -0.268 0.000 0.903 293 L HN 0.217 nan 8.230 nan 0.000 0.435 294 Y N -0.006 120.293 120.300 -0.002 0.000 2.293 294 Y HA -0.124 4.460 4.550 0.057 0.000 0.291 294 Y C 2.605 178.540 175.900 0.058 0.000 1.137 294 Y CA 0.823 58.951 58.100 0.047 0.000 1.202 294 Y CB -0.444 38.034 38.460 0.029 0.000 0.990 294 Y HN 0.149 nan 8.280 nan 0.000 0.537 295 G N -0.565 108.322 108.800 0.145 0.000 2.402 295 G HA2 -0.209 3.782 3.960 0.052 0.000 0.216 295 G HA3 -0.209 3.782 3.960 0.052 0.000 0.216 295 G C 1.728 176.639 174.900 0.019 0.000 1.162 295 G CA 1.150 46.293 45.100 0.071 0.000 0.777 295 G HN 0.239 nan 8.290 nan 0.000 0.539 296 V N -0.095 119.783 119.914 -0.061 0.000 2.287 296 V HA -0.238 3.913 4.120 0.052 0.000 0.248 296 V C 2.300 178.399 176.094 0.010 0.000 1.053 296 V CA 1.909 64.143 62.300 -0.111 0.000 1.027 296 V CB -0.708 30.885 31.823 -0.382 0.000 0.646 296 V HN 0.471 nan 8.190 nan 0.000 0.447 297 Y N 1.524 121.797 120.300 -0.045 0.000 2.207 297 Y HA -0.281 4.298 4.550 0.049 0.000 0.287 297 Y C 2.478 178.386 175.900 0.014 0.000 1.156 297 Y CA 2.080 60.183 58.100 0.005 0.000 1.182 297 Y CB -0.453 38.035 38.460 0.047 0.000 0.979 297 Y HN 0.394 nan 8.280 nan 0.000 0.521 298 N N 0.135 118.865 118.700 0.049 0.000 2.043 298 N HA -0.249 4.522 4.740 0.052 0.000 0.193 298 N C 1.983 177.416 175.510 -0.130 0.000 1.037 298 N CA 1.729 54.757 53.050 -0.037 0.000 0.851 298 N CB -0.293 38.212 38.487 0.030 0.000 1.027 298 N HN 0.165 nan 8.380 nan 0.000 0.422 299 R N 0.027 120.469 120.500 -0.097 0.000 2.092 299 R HA 0.035 4.406 4.340 0.052 0.000 0.231 299 R C 1.994 178.178 176.300 -0.193 0.000 1.119 299 R CA 0.784 56.814 56.100 -0.116 0.000 0.970 299 R CB -1.027 29.238 30.300 -0.059 0.000 0.864 299 R HN 0.371 nan 8.270 nan 0.000 0.440 300 L N 0.577 121.680 121.223 -0.200 0.000 2.012 300 L HA -0.161 4.210 4.340 0.052 0.000 0.210 300 L C 2.102 178.758 176.870 -0.356 0.000 1.073 300 L CA 2.671 57.364 54.840 -0.244 0.000 0.748 300 L CB -1.217 40.757 42.059 -0.141 0.000 0.891 300 L HN 0.529 nan 8.230 nan 0.000 0.431 301 T N -4.914 109.369 114.554 -0.452 0.000 2.746 301 T HA -0.195 4.186 4.350 0.052 0.000 0.267 301 T C 1.784 176.322 174.700 -0.271 0.000 1.039 301 T CA 1.888 63.756 62.100 -0.387 0.000 1.142 301 T CB -1.243 67.375 68.868 -0.418 0.000 0.866 301 T HN 0.388 nan 8.240 nan 0.000 0.444 302 T N 1.822 116.226 114.554 -0.249 0.000 2.708 302 T HA -0.050 4.331 4.350 0.052 0.000 0.266 302 T C 2.233 176.772 174.700 -0.269 0.000 1.037 302 T CA 1.017 62.993 62.100 -0.205 0.000 1.146 302 T CB -0.204 68.567 68.868 -0.161 0.000 0.865 302 T HN 0.265 nan 8.240 nan 0.000 0.435 303 R N 0.680 120.930 120.500 -0.417 0.000 2.092 303 R HA 0.053 4.424 4.340 0.052 0.000 0.231 303 R C 2.757 178.637 176.300 -0.701 0.000 1.119 303 R CA 0.695 56.377 56.100 -0.696 0.000 0.970 303 R CB -1.561 28.031 30.300 -1.180 0.000 0.864 303 R HN 0.418 nan 8.270 nan 0.000 0.440 304 C N 0.742 119.733 119.300 -0.514 0.000 2.413 304 C HA -0.122 4.369 4.460 0.052 0.000 0.277 304 C C 2.806 177.746 174.990 -0.084 0.000 1.228 304 C CA 0.779 59.706 59.018 -0.152 0.000 1.731 304 C CB -0.841 26.857 27.740 -0.070 0.000 2.042 304 C HN 0.542 nan 8.230 nan 0.000 0.468 305 Q N 0.046 119.774 119.800 -0.119 0.000 2.084 305 Q HA -0.250 4.121 4.340 0.052 0.000 0.202 305 Q C 2.262 178.227 176.000 -0.059 0.000 0.978 305 Q CA 1.624 57.382 55.803 -0.075 0.000 0.844 305 Q CB -0.159 28.531 28.738 -0.081 0.000 0.898 305 Q HN 0.700 nan 8.270 nan 0.000 0.426 306 Q N -0.870 118.878 119.800 -0.087 0.000 2.170 306 Q HA -0.108 4.263 4.340 0.052 0.000 0.203 306 Q C 1.521 177.514 176.000 -0.011 0.000 0.976 306 Q CA 1.223 56.991 55.803 -0.058 0.000 0.858 306 Q CB 0.020 28.708 28.738 -0.084 0.000 0.907 306 Q HN 0.367 nan 8.270 nan 0.000 0.433 307 A N -0.300 122.533 122.820 0.022 0.000 2.275 307 A HA 0.347 4.698 4.320 0.052 0.000 0.212 307 A C 1.322 178.945 177.584 0.064 0.000 1.201 307 A CA 0.575 52.669 52.037 0.096 0.000 0.843 307 A CB -0.173 18.992 19.000 0.275 0.000 0.873 307 A HN 0.410 nan 8.150 nan 0.000 0.492 308 G N -0.667 108.152 108.800 0.030 0.000 2.160 308 G HA2 -0.216 3.775 3.960 0.052 0.000 0.251 308 G HA3 -0.216 3.775 3.960 0.052 0.000 0.251 308 G C -0.043 174.872 174.900 0.024 0.000 1.008 308 G CA 0.412 45.523 45.100 0.019 0.000 0.724 308 G HN 0.485 nan 8.290 nan 0.000 0.514 309 L N 0.821 122.068 121.223 0.040 0.000 2.289 309 L HA 0.536 4.907 4.340 0.052 0.000 0.285 309 L C 0.347 177.225 176.870 0.014 0.000 1.049 309 L CA -0.577 54.287 54.840 0.040 0.000 0.804 309 L CB 1.642 43.754 42.059 0.089 0.000 1.195 309 L HN 0.076 nan 8.230 nan 0.000 0.428 310 T N 4.099 118.657 114.554 0.006 0.000 2.743 310 T HA 0.469 4.850 4.350 0.052 0.000 0.292 310 T C 0.210 174.906 174.700 -0.007 0.000 0.972 310 T CA -0.332 61.765 62.100 -0.005 0.000 0.967 310 T CB 0.611 69.476 68.868 -0.006 0.000 0.926 310 T HN 0.285 nan 8.240 nan 0.000 0.459 311 I N 3.790 124.355 120.570 -0.007 0.000 2.436 311 I HA 0.100 4.301 4.170 0.052 0.000 0.289 311 I C 1.395 177.509 176.117 -0.004 0.000 1.083 311 I CA -0.190 61.111 61.300 0.002 0.000 1.372 311 I CB 0.779 38.799 38.000 0.033 0.000 1.408 311 I HN 0.650 nan 8.210 nan 0.000 0.516 312 E N 5.793 125.967 120.200 -0.044 0.000 2.216 312 E HA 0.152 4.533 4.350 0.052 0.000 0.192 312 E C 0.339 176.887 176.600 -0.086 0.000 0.973 312 E CA 0.617 56.982 56.400 -0.057 0.000 0.851 312 E CB 0.494 30.152 29.700 -0.071 0.000 0.804 312 E HN 0.505 nan 8.360 nan 0.000 0.477 313 R N 0.801 121.204 120.500 -0.161 0.000 2.707 313 R HA 0.382 4.753 4.340 0.052 0.000 0.272 313 R C -0.665 175.506 176.300 -0.216 0.000 1.011 313 R CA -0.688 55.275 56.100 -0.229 0.000 0.893 313 R CB 1.446 31.425 30.300 -0.535 0.000 1.233 313 R HN 0.156 nan 8.270 nan 0.000 0.464 314 N N -0.048 118.559 118.700 -0.154 0.000 2.525 314 N HA 0.627 5.398 4.740 0.052 0.000 0.270 314 N C -1.356 174.108 175.510 -0.077 0.000 1.321 314 N CA -0.865 52.110 53.050 -0.126 0.000 0.797 314 N CB 1.892 40.275 38.487 -0.174 0.000 1.529 314 N HN 0.389 nan 8.380 nan 0.000 0.491 315 L N 0.923 122.110 121.223 -0.061 0.000 2.438 315 L HA 0.576 4.946 4.340 0.052 0.000 0.270 315 L C -1.277 175.592 176.870 -0.001 0.000 0.972 315 L CA -0.756 54.070 54.840 -0.024 0.000 0.831 315 L CB 1.629 43.602 42.059 -0.143 0.000 1.273 315 L HN 0.602 nan 8.230 nan 0.000 0.405 316 I N 2.798 123.413 120.570 0.075 0.000 2.478 316 I HA 0.786 4.987 4.170 0.052 0.000 0.287 316 I C 0.275 176.502 176.117 0.183 0.000 1.042 316 I CA -0.309 61.007 61.300 0.026 0.000 1.067 316 I CB 1.901 39.733 38.000 -0.281 0.000 1.233 316 I HN 0.766 nan 8.210 nan 0.000 0.431 317 G N 4.259 113.189 108.800 0.216 0.000 2.368 317 G HA2 0.414 4.405 3.960 0.052 0.000 0.269 317 G HA3 0.414 4.405 3.960 0.052 0.000 0.269 317 G C -1.771 173.098 174.900 -0.050 0.000 1.291 317 G CA -0.128 44.989 45.100 0.028 0.000 0.903 317 G HN 0.712 nan 8.290 nan 0.000 0.483 318 A N -0.275 122.353 122.820 -0.321 0.000 2.621 318 A HA 0.721 5.072 4.320 0.052 0.000 0.329 318 A C -0.108 177.249 177.584 -0.378 0.000 1.458 318 A CA -0.289 51.616 52.037 -0.220 0.000 1.052 318 A CB -0.338 18.572 19.000 -0.150 0.000 1.142 318 A HN 0.758 nan 8.150 nan 0.000 0.523 319 Y N 0.446 120.817 120.300 0.119 0.000 2.444 319 Y HA 0.230 4.803 4.550 0.037 0.000 0.252 319 Y C 0.937 176.958 175.900 0.202 0.000 1.091 319 Y CA -0.050 58.173 58.100 0.206 0.000 1.276 319 Y CB 1.144 39.741 38.460 0.227 0.000 1.170 319 Y HN 0.619 nan 8.280 nan 0.000 0.517 320 C N 2.325 121.760 119.300 0.224 0.000 3.171 320 C HA 0.478 4.968 4.460 0.052 0.000 0.336 320 C C 0.208 175.252 174.990 0.089 0.000 1.035 320 C CA -0.499 58.604 59.018 0.141 0.000 1.361 320 C CB -1.342 26.468 27.740 0.116 0.000 1.804 320 C HN 0.444 nan 8.230 nan 0.000 0.535 321 T N 1.053 115.652 114.554 0.076 0.000 2.849 321 T HA 0.666 5.047 4.350 0.052 0.000 0.276 321 T C 0.157 174.914 174.700 0.094 0.000 0.971 321 T CA -0.437 61.705 62.100 0.071 0.000 0.949 321 T CB 1.637 70.537 68.868 0.054 0.000 1.093 321 T HN 0.871 nan 8.240 nan 0.000 0.545 322 S N 0.772 116.539 115.700 0.112 0.000 2.279 322 S HA 0.473 4.974 4.470 0.052 0.000 0.176 322 S C 0.495 175.232 174.600 0.228 0.000 1.554 322 S CA -0.704 57.615 58.200 0.198 0.000 1.242 322 S CB -1.506 61.744 63.200 0.083 0.000 1.163 322 S HN 0.856 nan 8.310 nan 0.000 0.449 323 L N 1.609 122.955 121.223 0.205 0.000 5.352 323 L HA -0.321 4.050 4.340 0.052 0.000 0.053 323 L C 0.928 177.838 176.870 0.066 0.000 2.872 323 L CA 1.980 56.876 54.840 0.094 0.000 1.575 323 L CB -0.731 41.361 42.059 0.055 0.000 2.871 323 L HN 0.715 nan 8.230 nan 0.000 0.934 324 D N -0.234 120.200 120.400 0.057 0.000 2.559 324 D HA 0.192 4.863 4.640 0.052 0.000 0.234 324 D C 0.423 176.750 176.300 0.045 0.000 1.226 324 D CA -0.195 53.829 54.000 0.040 0.000 0.830 324 D CB -0.003 40.811 40.800 0.023 0.000 1.028 324 D HN 0.461 nan 8.370 nan 0.000 0.492 325 M N 1.058 120.695 119.600 0.063 0.000 2.260 325 M HA 0.039 4.550 4.480 0.052 0.000 0.348 325 M C -0.660 175.662 176.300 0.036 0.000 1.342 325 M CA 0.604 55.934 55.300 0.050 0.000 1.040 325 M CB 0.483 33.115 32.600 0.054 0.000 1.810 325 M HN -0.164 nan 8.290 nan 0.000 0.453 326 T N 5.227 119.794 114.554 0.021 0.000 2.739 326 T HA 0.633 5.014 4.350 0.052 0.000 0.298 326 T C 0.179 174.888 174.700 0.015 0.000 0.929 326 T CA 0.206 62.316 62.100 0.017 0.000 1.014 326 T CB 0.291 69.156 68.868 -0.006 0.000 0.914 326 T HN 0.942 nan 8.240 nan 0.000 0.509 327 G N 2.559 111.395 108.800 0.060 0.000 2.317 327 G HA2 0.510 4.500 3.960 0.052 0.000 0.293 327 G HA3 0.510 4.500 3.960 0.052 0.000 0.293 327 G C -1.916 173.090 174.900 0.177 0.000 1.287 327 G CA -0.894 44.241 45.100 0.059 0.000 0.850 327 G HN 0.687 nan 8.290 nan 0.000 0.515 328 F N -1.032 118.928 119.950 0.017 0.000 2.711 328 F HA 0.899 5.454 4.527 0.047 0.000 0.313 328 F C -0.288 175.526 175.800 0.024 0.000 1.141 328 F CA -0.666 57.351 58.000 0.028 0.000 0.941 328 F CB 1.612 40.639 39.000 0.044 0.000 1.349 328 F HN 1.161 nan 8.300 nan 0.000 0.464 329 S N 0.908 116.728 115.700 0.200 0.000 2.599 329 S HA 0.864 5.365 4.470 0.052 0.000 0.287 329 S C -1.362 173.378 174.600 0.233 0.000 1.105 329 S CA -0.749 57.498 58.200 0.078 0.000 0.899 329 S CB 1.941 65.150 63.200 0.015 0.000 1.100 329 S HN 0.784 nan 8.310 nan 0.000 0.482 330 I N 1.448 122.115 120.570 0.160 0.000 2.474 330 I HA 0.475 4.676 4.170 0.052 0.000 0.294 330 I C -0.572 175.606 176.117 0.102 0.000 1.005 330 I CA -0.382 61.026 61.300 0.179 0.000 1.113 330 I CB 2.470 40.604 38.000 0.222 0.000 1.289 330 I HN 0.666 nan 8.210 nan 0.000 0.436 331 T N 6.910 121.521 114.554 0.095 0.000 2.848 331 T HA 0.630 5.011 4.350 0.052 0.000 0.285 331 T C -0.539 174.199 174.700 0.063 0.000 0.995 331 T CA -0.499 61.638 62.100 0.061 0.000 0.970 331 T CB 1.257 70.147 68.868 0.036 0.000 0.976 331 T HN 0.255 nan 8.240 nan 0.000 0.441 332 L N 3.673 124.941 121.223 0.075 0.000 2.362 332 L HA 0.689 5.060 4.340 0.052 0.000 0.275 332 L C -1.103 175.816 176.870 0.081 0.000 0.998 332 L CA -1.146 53.736 54.840 0.070 0.000 0.820 332 L CB 1.802 43.908 42.059 0.078 0.000 1.270 332 L HN 0.363 nan 8.230 nan 0.000 0.415 333 L N 4.165 125.398 121.223 0.017 0.000 2.343 333 L HA 0.420 4.791 4.340 0.052 0.000 0.278 333 L C -0.127 176.742 176.870 -0.002 0.000 0.996 333 L CA -0.313 54.528 54.840 0.001 0.000 0.831 333 L CB 1.420 43.449 42.059 -0.050 0.000 1.232 333 L HN 0.490 nan 8.230 nan 0.000 0.413 334 K N 4.575 124.997 120.400 0.036 0.000 2.401 334 K HA 0.514 4.865 4.320 0.052 0.000 0.278 334 K C -0.752 175.848 176.600 -0.000 0.000 1.018 334 K CA -0.136 56.165 56.287 0.023 0.000 0.981 334 K CB 0.602 33.132 32.500 0.049 0.000 0.933 334 K HN 0.621 nan 8.250 nan 0.000 0.477 335 V N 0.165 120.073 119.914 -0.010 0.000 3.160 335 V HA 0.610 4.761 4.120 0.052 0.000 0.310 335 V C -1.326 174.768 176.094 -0.001 0.000 1.181 335 V CA -0.913 61.381 62.300 -0.010 0.000 1.047 335 V CB 1.967 33.769 31.823 -0.035 0.000 1.068 335 V HN 0.986 nan 8.190 nan 0.000 0.441 336 D N -0.871 119.535 120.400 0.009 0.000 2.714 336 D HA 0.457 5.128 4.640 0.052 0.000 0.278 336 D C 0.269 176.581 176.300 0.021 0.000 1.102 336 D CA -0.414 53.593 54.000 0.013 0.000 1.108 336 D CB 0.641 41.450 40.800 0.015 0.000 1.444 336 D HN 0.361 nan 8.370 nan 0.000 0.568 337 D N -0.489 119.924 120.400 0.021 0.000 2.133 337 D HA -0.152 4.519 4.640 0.052 0.000 0.195 337 D C 1.481 177.805 176.300 0.041 0.000 0.997 337 D CA 1.562 55.580 54.000 0.029 0.000 0.840 337 D CB -0.038 40.776 40.800 0.024 0.000 0.947 337 D HN 0.468 nan 8.370 nan 0.000 0.452 338 E N -0.506 119.716 120.200 0.038 0.000 2.077 338 E HA -0.105 4.276 4.350 0.052 0.000 0.193 338 E C 2.190 178.827 176.600 0.062 0.000 0.989 338 E CA 1.659 58.086 56.400 0.044 0.000 0.800 338 E CB -0.411 29.309 29.700 0.035 0.000 0.746 338 E HN 0.414 nan 8.360 nan 0.000 0.452 339 T N -0.489 114.102 114.554 0.062 0.000 2.951 339 T HA 0.002 4.383 4.350 0.052 0.000 0.268 339 T C 1.936 176.719 174.700 0.139 0.000 1.073 339 T CA 0.493 62.647 62.100 0.089 0.000 1.134 339 T CB -0.213 68.695 68.868 0.067 0.000 0.884 339 T HN 0.025 nan 8.240 nan 0.000 0.479 340 L N 0.871 122.159 121.223 0.109 0.000 2.093 340 L HA 0.011 4.382 4.340 0.052 0.000 0.208 340 L C 3.237 180.216 176.870 0.182 0.000 1.085 340 L CA 1.136 56.061 54.840 0.142 0.000 0.755 340 L CB -0.739 41.363 42.059 0.072 0.000 0.904 340 L HN 0.341 nan 8.230 nan 0.000 0.435 341 A N 0.242 123.137 122.820 0.125 0.000 1.902 341 A HA -0.181 4.170 4.320 0.052 0.000 0.217 341 A C 2.230 179.893 177.584 0.132 0.000 1.181 341 A CA 1.442 53.546 52.037 0.111 0.000 0.623 341 A CB -0.660 18.385 19.000 0.076 0.000 0.818 341 A HN 0.363 nan 8.150 nan 0.000 0.443 342 L N -1.883 119.425 121.223 0.142 0.000 2.093 342 L HA -0.193 4.178 4.340 0.052 0.000 0.208 342 L C 2.628 179.616 176.870 0.197 0.000 1.085 342 L CA 1.304 56.226 54.840 0.137 0.000 0.755 342 L CB -0.513 41.619 42.059 0.122 0.000 0.904 342 L HN 0.766 nan 8.230 nan 0.000 0.435 343 W N 1.758 123.115 121.300 0.096 0.000 2.355 343 W HA -0.225 4.450 4.660 0.026 0.000 0.309 343 W C 1.748 178.432 176.519 0.274 0.000 1.206 343 W CA 1.711 59.154 57.345 0.162 0.000 1.284 343 W CB -0.063 29.452 29.460 0.092 0.000 1.145 343 W HN 0.260 nan 8.180 nan 0.000 0.502 344 D N 0.706 121.268 120.400 0.270 0.000 2.312 344 D HA 0.018 4.688 4.640 0.052 0.000 0.211 344 D C 0.972 177.397 176.300 0.209 0.000 0.964 344 D CA 0.831 54.931 54.000 0.167 0.000 0.877 344 D CB -0.465 40.411 40.800 0.127 0.000 0.924 344 D HN -0.044 nan 8.370 nan 0.000 0.515 345 A N 1.673 124.586 122.820 0.154 0.000 2.466 345 A HA 0.287 4.638 4.320 0.052 0.000 0.238 345 A C -2.197 175.394 177.584 0.012 0.000 1.074 345 A CA -0.876 51.207 52.037 0.078 0.000 0.774 345 A CB -0.174 18.843 19.000 0.028 0.000 1.015 345 A HN -0.079 nan 8.150 nan 0.000 0.498 346 P HA 0.219 nan 4.420 nan 0.000 0.266 346 P C -0.680 176.294 177.300 -0.544 0.000 1.195 346 P CA 0.249 63.187 63.100 -0.271 0.000 0.768 346 P CB 0.668 32.284 31.700 -0.139 0.000 0.838 347 V N 4.619 123.966 119.914 -0.946 0.000 2.760 347 V HA 0.424 4.575 4.120 0.052 0.000 0.309 347 V C -1.377 174.165 176.094 -0.921 0.000 1.077 347 V CA -0.463 61.318 62.300 -0.865 0.000 0.910 347 V CB 1.666 32.886 31.823 -1.005 0.000 1.008 347 V HN 0.535 nan 8.190 nan 0.000 0.424 348 H N 4.922 123.848 119.070 -0.240 0.000 2.761 348 H HA 0.507 5.095 4.556 0.053 0.000 0.263 348 H C -0.177 175.078 175.328 -0.123 0.000 1.292 348 H CA 0.157 56.113 56.048 -0.153 0.000 1.540 348 H CB 1.426 31.131 29.762 -0.095 0.000 1.569 348 H HN 0.870 nan 8.280 nan 0.000 0.510 349 T N -1.358 113.165 114.554 -0.052 0.000 2.887 349 T HA 0.308 4.689 4.350 0.052 0.000 0.292 349 T C -2.074 172.556 174.700 -0.116 0.000 1.087 349 T CA -2.182 59.872 62.100 -0.077 0.000 1.009 349 T CB 2.757 71.590 68.868 -0.058 0.000 1.203 349 T HN -0.089 nan 8.240 nan 0.000 0.518 350 P HA -0.016 nan 4.420 nan 0.000 0.216 350 P C 1.283 178.492 177.300 -0.153 0.000 1.150 350 P CA 1.673 64.576 63.100 -0.329 0.000 0.843 350 P CB -0.142 31.166 31.700 -0.654 0.000 0.787 351 A N -2.331 120.390 122.820 -0.165 0.000 2.169 351 A HA 0.230 4.581 4.320 0.052 0.000 0.210 351 A C 0.801 178.472 177.584 0.145 0.000 1.168 351 A CA 0.424 52.422 52.037 -0.065 0.000 0.813 351 A CB -0.060 18.782 19.000 -0.264 0.000 0.861 351 A HN 0.105 nan 8.150 nan 0.000 0.481 352 L N 0.272 121.534 121.223 0.065 0.000 2.476 352 L HA 0.416 4.787 4.340 0.052 0.000 0.269 352 L C -1.405 175.328 176.870 -0.227 0.000 0.965 352 L CA -0.574 54.249 54.840 -0.027 0.000 0.845 352 L CB 2.124 44.081 42.059 -0.170 0.000 1.259 352 L HN 0.270 nan 8.230 nan 0.000 0.403 353 N N 3.629 122.244 118.700 -0.141 0.000 2.533 353 N HA 0.619 5.390 4.740 0.052 0.000 0.289 353 N C -1.678 173.863 175.510 0.051 0.000 1.103 353 N CA -0.449 52.527 53.050 -0.123 0.000 0.877 353 N CB 1.383 39.908 38.487 0.063 0.000 1.419 353 N HN 0.463 nan 8.380 nan 0.000 0.517 354 W N 3.143 124.351 121.300 -0.152 0.000 3.066 354 W HA 0.822 5.509 4.660 0.046 0.000 0.330 354 W C 0.069 176.487 176.519 -0.168 0.000 1.253 354 W CA -0.489 56.789 57.345 -0.112 0.000 1.187 354 W CB 0.103 29.501 29.460 -0.104 0.000 1.434 354 W HN 0.740 nan 8.180 nan 0.000 0.572 355 G N 1.338 110.299 108.800 0.269 0.000 2.757 355 G HA2 0.003 3.994 3.960 0.052 0.000 0.638 355 G HA3 0.003 3.994 3.960 0.052 0.000 0.638 355 G C -0.256 174.764 174.900 0.201 0.000 1.344 355 G CA -0.342 44.868 45.100 0.182 0.000 0.855 355 G HN 1.165 nan 8.290 nan 0.000 0.537 356 K N 0.000 120.502 120.400 0.170 0.000 2.780 356 K HA 0.000 4.351 4.320 0.052 0.000 0.191 356 K CA 0.000 56.388 56.287 0.168 0.000 0.838 356 K CB 0.000 32.560 32.500 0.100 0.000 1.064 356 K HN 0.000 nan 8.250 nan 0.000 0.543