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_B 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 -0.022 0.000 0.868 10 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 11 V N 0.259 120.158 119.914 -0.026 0.000 2.427 11 V HA -0.060 4.064 4.120 0.007 0.000 0.248 11 V C 2.133 178.210 176.094 -0.028 0.000 1.051 11 V CA 1.026 63.310 62.300 -0.027 0.000 1.048 11 V CB -0.554 31.251 31.823 -0.030 0.000 0.666 11 V HN 0.178 nan 8.190 nan 0.000 0.456 12 L N 0.961 122.166 121.223 -0.031 0.000 2.046 12 L HA -0.107 4.238 4.340 0.007 0.000 0.208 12 L C 2.441 179.298 176.870 -0.021 0.000 1.077 12 L CA 2.521 57.344 54.840 -0.029 0.000 0.747 12 L CB -1.372 40.669 42.059 -0.031 0.000 0.896 12 L HN 0.398 nan 8.230 nan 0.000 0.432 13 D N -0.182 120.205 120.400 -0.022 0.000 2.097 13 D HA -0.200 4.444 4.640 0.007 0.000 0.195 13 D C 2.095 178.383 176.300 -0.021 0.000 0.989 13 D CA 1.162 55.150 54.000 -0.021 0.000 0.827 13 D CB 0.011 40.797 40.800 -0.024 0.000 0.966 13 D HN 0.440 nan 8.370 nan 0.000 0.456 14 E N 0.370 120.557 120.200 -0.021 0.000 2.077 14 E HA -0.173 4.181 4.350 0.007 0.000 0.193 14 E C 2.192 178.782 176.600 -0.017 0.000 0.989 14 E CA 0.738 57.126 56.400 -0.020 0.000 0.800 14 E CB -0.049 29.639 29.700 -0.020 0.000 0.746 14 E HN 0.398 nan 8.360 nan 0.000 0.452 15 Q N 0.366 120.156 119.800 -0.016 0.000 2.084 15 Q HA -0.125 4.219 4.340 0.007 0.000 0.202 15 Q C 2.338 178.336 176.000 -0.004 0.000 0.978 15 Q CA 0.992 56.788 55.803 -0.012 0.000 0.844 15 Q CB -0.055 28.674 28.738 -0.015 0.000 0.898 15 Q HN 0.293 nan 8.270 nan 0.000 0.426 16 L N 0.068 121.289 121.223 -0.004 0.000 2.093 16 L HA -0.149 4.196 4.340 0.007 0.000 0.208 16 L C 2.473 179.342 176.870 -0.001 0.000 1.085 16 L CA 0.799 55.640 54.840 0.002 0.000 0.755 16 L CB -0.509 41.550 42.059 -0.001 0.000 0.904 16 L HN 0.221 nan 8.230 nan 0.000 0.435 17 A N 0.281 123.094 122.820 -0.011 0.000 1.902 17 A HA -0.122 4.203 4.320 0.007 0.000 0.217 17 A C 2.404 179.981 177.584 -0.012 0.000 1.181 17 A CA 1.679 53.707 52.037 -0.016 0.000 0.623 17 A CB -1.235 17.751 19.000 -0.022 0.000 0.818 17 A HN 0.430 nan 8.150 nan 0.000 0.443 18 G N -0.074 108.720 108.800 -0.011 0.000 2.440 18 G HA2 -0.186 3.779 3.960 0.007 0.000 0.218 18 G HA3 -0.186 3.779 3.960 0.007 0.000 0.218 18 G C 1.527 176.426 174.900 -0.001 0.000 1.154 18 G CA 1.229 46.321 45.100 -0.013 0.000 0.767 18 G HN 0.523 nan 8.290 nan 0.000 0.552 19 L N 1.286 122.525 121.223 0.028 0.000 1.989 19 L HA 0.046 4.390 4.340 0.007 0.000 0.211 19 L C 3.094 180.020 176.870 0.094 0.000 1.071 19 L CA 2.471 57.365 54.840 0.089 0.000 0.749 19 L CB -0.604 41.500 42.059 0.075 0.000 0.890 19 L HN 0.229 nan 8.230 nan 0.000 0.431 20 A N -0.707 122.140 122.820 0.045 0.000 1.933 20 A HA -0.234 4.091 4.320 0.007 0.000 0.218 20 A C 2.315 179.904 177.584 0.008 0.000 1.175 20 A CA 2.043 54.099 52.037 0.033 0.000 0.628 20 A CB -0.531 18.473 19.000 0.007 0.000 0.814 20 A HN 0.547 nan 8.150 nan 0.000 0.444 21 K N -0.362 120.028 120.400 -0.017 0.000 2.057 21 K HA 0.009 4.333 4.320 0.007 0.000 0.206 21 K C 2.230 178.779 176.600 -0.086 0.000 1.050 21 K CA 1.078 57.340 56.287 -0.042 0.000 0.935 21 K CB -0.280 32.196 32.500 -0.042 0.000 0.715 21 K HN 0.426 nan 8.250 nan 0.000 0.439 22 A N 0.974 123.711 122.820 -0.137 0.000 2.014 22 A HA -0.088 4.236 4.320 0.007 0.000 0.218 22 A C 0.425 177.677 177.584 -0.555 0.000 1.163 22 A CA 0.959 52.793 52.037 -0.338 0.000 0.652 22 A CB -0.138 18.622 19.000 -0.399 0.000 0.808 22 A HN 0.249 nan 8.150 nan 0.000 0.449 23 H N -0.987 118.075 119.070 -0.013 0.000 2.791 23 H HA 0.222 4.782 4.556 0.007 0.000 0.272 23 H C -2.218 173.104 175.328 -0.009 0.000 1.188 23 H CA -1.698 54.344 56.048 -0.011 0.000 1.436 23 H CB 0.967 30.723 29.762 -0.010 0.000 1.467 23 H HN 0.261 nan 8.280 nan 0.000 0.500 24 P HA -0.114 nan 4.420 nan 0.000 0.230 24 P C 1.429 178.755 177.300 0.044 0.000 1.158 24 P CA 0.706 63.827 63.100 0.034 0.000 0.769 24 P CB 0.244 31.949 31.700 0.008 0.000 0.807 25 S N -1.263 114.476 115.700 0.064 0.000 2.555 25 S HA 0.016 4.491 4.470 0.007 0.000 0.230 25 S C 0.817 175.444 174.600 0.044 0.000 0.978 25 S CA 0.104 58.332 58.200 0.046 0.000 0.934 25 S CB -0.932 62.294 63.200 0.043 0.000 0.766 25 S HN 0.064 nan 8.310 nan 0.000 0.533 26 L N 1.258 122.517 121.223 0.060 0.000 2.331 26 L HA 0.523 4.868 4.340 0.007 0.000 0.275 26 L C -0.485 176.410 176.870 0.042 0.000 1.022 26 L CA -0.649 54.221 54.840 0.050 0.000 0.812 26 L CB 1.918 44.010 42.059 0.055 0.000 1.257 26 L HN -0.035 nan 8.230 nan 0.000 0.435 27 T N 3.106 117.683 114.554 0.038 0.000 2.770 27 T HA 0.397 4.752 4.350 0.007 0.000 0.283 27 T C -0.541 174.166 174.700 0.012 0.000 0.988 27 T CA -0.365 61.750 62.100 0.025 0.000 0.957 27 T CB 1.536 70.425 68.868 0.034 0.000 0.930 27 T HN 0.231 nan 8.240 nan 0.000 0.443 28 L N 4.978 126.193 121.223 -0.013 0.000 2.260 28 L HA 0.359 4.704 4.340 0.007 0.000 0.289 28 L C 0.077 176.886 176.870 -0.102 0.000 1.057 28 L CA -0.203 54.610 54.840 -0.046 0.000 0.811 28 L CB 0.079 42.116 42.059 -0.038 0.000 1.184 28 L HN 0.643 nan 8.230 nan 0.000 0.429 29 H N 4.695 123.569 119.070 -0.328 0.000 2.482 29 H HA 0.438 4.998 4.556 0.007 0.000 0.344 29 H C -1.150 173.967 175.328 -0.351 0.000 1.151 29 H CA -0.549 55.222 56.048 -0.462 0.000 1.300 29 H CB 1.290 30.414 29.762 -1.064 0.000 1.494 29 H HN 0.606 nan 8.280 nan 0.000 0.542 30 Q N 2.112 121.539 119.800 -0.621 0.000 2.377 30 Q HA 0.171 4.516 4.340 0.007 0.000 0.271 30 Q C -0.629 175.225 176.000 -0.243 0.000 1.077 30 Q CA -0.768 54.847 55.803 -0.313 0.000 0.820 30 Q CB 1.861 30.453 28.738 -0.243 0.000 1.347 30 Q HN 0.775 nan 8.270 nan 0.000 0.444 31 D N 1.723 122.093 120.400 -0.049 0.000 2.927 31 D HA -0.118 4.526 4.640 0.007 0.000 0.236 31 D C -2.160 174.249 176.300 0.182 0.000 1.163 31 D CA 0.404 54.427 54.000 0.037 0.000 0.801 31 D CB -0.374 40.422 40.800 -0.007 0.000 0.975 31 D HN 0.359 nan 8.370 nan 0.000 0.413 32 P HA 0.308 nan 4.420 nan 0.000 0.284 32 P C -0.129 177.298 177.300 0.213 0.000 1.287 32 P CA -0.650 62.576 63.100 0.210 0.000 0.824 32 P CB 1.045 32.879 31.700 0.223 0.000 1.180 33 V N 1.946 121.940 119.914 0.132 0.000 2.461 33 V HA 0.302 4.427 4.120 0.007 0.000 0.275 33 V C -0.106 176.088 176.094 0.166 0.000 1.047 33 V CA 0.427 62.759 62.300 0.055 0.000 0.955 33 V CB -0.958 30.880 31.823 0.026 0.000 0.988 33 V HN 0.675 nan 8.190 nan 0.000 0.471 34 Y N 2.633 122.988 120.300 0.091 0.000 2.750 34 Y HA 0.840 5.395 4.550 0.007 0.000 0.335 34 Y C -1.249 174.689 175.900 0.065 0.000 1.252 34 Y CA -1.528 56.604 58.100 0.052 0.000 1.064 34 Y CB 1.525 39.990 38.460 0.008 0.000 1.321 34 Y HN 0.179 nan 8.280 nan 0.000 0.451 35 V N 1.624 121.697 119.914 0.265 0.000 2.656 35 V HA 0.801 4.925 4.120 0.007 0.000 0.307 35 V C -0.415 175.794 176.094 0.190 0.000 1.051 35 V CA -0.021 62.370 62.300 0.151 0.000 0.893 35 V CB 1.687 33.568 31.823 0.097 0.000 0.999 35 V HN 1.120 nan 8.190 nan 0.000 0.426 36 T N 1.364 116.003 114.554 0.142 0.000 2.887 36 T HA 0.649 5.003 4.350 0.007 0.000 0.292 36 T C -0.283 174.458 174.700 0.068 0.000 1.087 36 T CA -1.041 61.128 62.100 0.114 0.000 1.009 36 T CB 1.585 70.531 68.868 0.132 0.000 1.203 36 T HN 0.513 nan 8.240 nan 0.000 0.518 37 R N 0.293 120.824 120.500 0.051 0.000 2.698 37 R HA 0.401 4.745 4.340 0.007 0.000 0.266 37 R C 1.639 177.960 176.300 0.035 0.000 1.026 37 R CA 0.232 56.353 56.100 0.035 0.000 1.102 37 R CB 0.191 30.506 30.300 0.025 0.000 0.978 37 R HN 0.861 nan 8.270 nan 0.000 0.436 38 A N 2.393 125.231 122.820 0.029 0.000 2.015 38 A HA -0.168 4.157 4.320 0.007 0.000 0.219 38 A C 1.203 178.800 177.584 0.020 0.000 1.163 38 A CA 1.682 53.734 52.037 0.026 0.000 0.646 38 A CB -0.241 18.771 19.000 0.021 0.000 0.806 38 A HN 0.862 nan 8.150 nan 0.000 0.448 39 D N -0.096 120.313 120.400 0.016 0.000 2.340 39 D HA 0.348 4.992 4.640 0.007 0.000 0.220 39 D C 0.631 176.937 176.300 0.010 0.000 1.039 39 D CA 0.440 54.447 54.000 0.011 0.000 0.866 39 D CB -0.588 40.215 40.800 0.006 0.000 0.913 39 D HN 0.349 nan 8.370 nan 0.000 0.523 40 A N 1.926 124.755 122.820 0.015 0.000 2.462 40 A HA 0.430 4.754 4.320 0.007 0.000 0.243 40 A C -2.035 175.554 177.584 0.008 0.000 1.076 40 A CA -1.001 51.043 52.037 0.011 0.000 0.773 40 A CB -0.083 18.928 19.000 0.018 0.000 1.010 40 A HN 0.111 nan 8.150 nan 0.000 0.493 41 P HA 0.242 nan 4.420 nan 0.000 0.276 41 P C -0.759 176.535 177.300 -0.011 0.000 1.235 41 P CA -0.094 62.997 63.100 -0.015 0.000 0.772 41 P CB 0.975 32.659 31.700 -0.027 0.000 0.871 42 V N 3.599 123.507 119.914 -0.010 0.000 2.368 42 V HA 0.314 4.438 4.120 0.007 0.000 0.266 42 V C 1.012 177.100 176.094 -0.011 0.000 1.045 42 V CA -0.616 61.679 62.300 -0.008 0.000 0.899 42 V CB 0.307 32.127 31.823 -0.004 0.000 1.006 42 V HN 0.720 nan 8.190 nan 0.000 0.470 43 A N 4.151 126.964 122.820 -0.010 0.000 2.477 43 A HA 0.569 4.893 4.320 0.007 0.000 0.246 43 A C 1.451 179.030 177.584 -0.010 0.000 1.078 43 A CA 0.603 52.633 52.037 -0.012 0.000 0.770 43 A CB -0.026 18.968 19.000 -0.011 0.000 1.011 43 A HN 2.022 nan 8.150 nan 0.000 0.494 44 G N 1.228 110.021 108.800 -0.012 0.000 2.175 44 G HA2 -0.185 3.779 3.960 0.007 0.000 0.244 44 G HA3 -0.185 3.779 3.960 0.007 0.000 0.244 44 G C 0.060 174.955 174.900 -0.007 0.000 0.982 44 G CA 0.598 45.693 45.100 -0.008 0.000 0.641 44 G HN 0.865 nan 8.290 nan 0.000 0.527 45 K N 0.004 120.398 120.400 -0.010 0.000 2.422 45 K HA 0.619 4.944 4.320 0.007 0.000 0.251 45 K C 0.149 176.741 176.600 -0.013 0.000 0.933 45 K CA -1.004 55.278 56.287 -0.008 0.000 0.798 45 K CB 3.093 35.590 32.500 -0.005 0.000 1.238 45 K HN 0.038 nan 8.250 nan 0.000 0.428 46 V N 2.272 122.179 119.914 -0.010 0.000 2.694 46 V HA 0.033 4.158 4.120 0.007 0.000 0.306 46 V C 0.281 176.367 176.094 -0.012 0.000 1.054 46 V CA 0.130 62.422 62.300 -0.013 0.000 1.161 46 V CB 0.721 32.542 31.823 -0.003 0.000 0.916 46 V HN 0.884 nan 8.190 nan 0.000 0.490 47 A N 6.192 129.001 122.820 -0.018 0.000 2.306 47 A HA 0.762 5.086 4.320 0.007 0.000 0.314 47 A C -0.807 176.774 177.584 -0.005 0.000 1.164 47 A CA -0.505 51.523 52.037 -0.016 0.000 0.822 47 A CB 0.601 19.583 19.000 -0.029 0.000 1.130 47 A HN 0.669 nan 8.150 nan 0.000 0.496 48 L N 1.979 123.203 121.223 0.003 0.000 2.322 48 L HA 0.641 4.985 4.340 0.007 0.000 0.281 48 L C -0.424 176.459 176.870 0.021 0.000 1.014 48 L CA 0.004 54.852 54.840 0.014 0.000 0.815 48 L CB 1.534 43.602 42.059 0.016 0.000 1.247 48 L HN 0.724 nan 8.230 nan 0.000 0.421 49 L N 2.335 123.575 121.223 0.029 0.000 2.408 49 L HA 0.797 5.141 4.340 0.007 0.000 0.268 49 L C -0.578 176.317 176.870 0.042 0.000 0.986 49 L CA 0.133 55.000 54.840 0.044 0.000 0.820 49 L CB 2.075 44.163 42.059 0.048 0.000 1.303 49 L HN 0.688 nan 8.230 nan 0.000 0.411 50 S N 1.970 117.677 115.700 0.012 0.000 2.840 50 S HA 1.030 5.504 4.470 0.007 0.000 0.307 50 S C -0.696 173.848 174.600 -0.093 0.000 1.180 50 S CA 0.051 58.167 58.200 -0.140 0.000 0.846 50 S CB 1.978 64.958 63.200 -0.366 0.000 1.233 50 S HN 1.125 nan 8.310 nan 0.000 0.548 51 G N -1.121 107.483 108.800 -0.326 0.000 2.322 51 G HA2 0.575 4.540 3.960 0.007 0.000 0.295 51 G HA3 0.575 4.540 3.960 0.007 0.000 0.295 51 G C -0.371 174.624 174.900 0.158 0.000 1.369 51 G CA 0.250 45.361 45.100 0.019 0.000 0.821 51 G HN 1.695 nan 8.290 nan 0.000 0.536 52 G N -1.921 107.054 108.800 0.293 0.000 2.327 52 G HA2 0.656 4.620 3.960 0.007 0.000 0.291 52 G HA3 0.656 4.620 3.960 0.007 0.000 0.291 52 G C 0.250 175.282 174.900 0.221 0.000 1.290 52 G CA 0.374 45.657 45.100 0.305 0.000 0.857 52 G HN 1.911 nan 8.290 nan 0.000 0.520 53 G N -0.195 108.702 108.800 0.161 0.000 2.630 53 G HA2 0.465 4.429 3.960 0.007 0.000 0.236 53 G HA3 0.465 4.429 3.960 0.007 0.000 0.236 53 G C 0.586 175.572 174.900 0.143 0.000 1.248 53 G CA 0.940 46.103 45.100 0.105 0.000 0.844 53 G HN 1.035 nan 8.290 nan 0.000 0.588 54 S N -0.859 114.872 115.700 0.052 0.000 2.624 54 S HA 0.535 5.010 4.470 0.007 0.000 0.263 54 S C 1.406 175.988 174.600 -0.029 0.000 1.287 54 S CA 0.776 58.988 58.200 0.019 0.000 0.990 54 S CB 1.193 64.371 63.200 -0.037 0.000 0.950 54 S HN 1.947 nan 8.310 nan 0.000 0.561 55 G N 1.037 109.821 108.800 -0.027 0.000 2.195 55 G HA2 -0.219 3.745 3.960 0.007 0.000 0.224 55 G HA3 -0.219 3.745 3.960 0.007 0.000 0.224 55 G C 0.103 175.128 174.900 0.209 0.000 0.990 55 G CA 0.122 45.205 45.100 -0.029 0.000 0.639 55 G HN 0.684 nan 8.290 nan 0.000 0.514 56 N N 0.492 119.305 118.700 0.189 0.000 2.204 56 N HA 0.331 5.075 4.740 0.007 0.000 0.219 56 N C -0.103 175.451 175.510 0.074 0.000 1.151 56 N CA -0.357 52.785 53.050 0.153 0.000 0.867 56 N CB 0.495 39.071 38.487 0.148 0.000 1.043 56 N HN 0.403 nan 8.380 nan 0.000 0.516 57 E N 1.664 121.891 120.200 0.044 0.000 2.502 57 E HA -0.053 4.302 4.350 0.007 0.000 0.261 57 E C -1.487 175.096 176.600 -0.029 0.000 0.974 57 E CA -0.801 55.594 56.400 -0.008 0.000 0.936 57 E CB 0.569 30.259 29.700 -0.018 0.000 0.926 57 E HN 0.180 nan 8.360 nan 0.000 0.459 58 P HA -0.057 nan 4.420 nan 0.000 0.249 58 P C -0.053 177.083 177.300 -0.273 0.000 1.229 58 P CA 0.376 63.337 63.100 -0.231 0.000 0.788 58 P CB 0.362 31.823 31.700 -0.398 0.000 1.072 59 M N 0.905 120.480 119.600 -0.041 0.000 2.227 59 M HA 0.037 4.522 4.480 0.007 0.000 0.349 59 M C 0.923 177.199 176.300 -0.041 0.000 1.443 59 M CA 0.330 55.610 55.300 -0.033 0.000 1.110 59 M CB 0.278 32.809 32.600 -0.115 0.000 1.773 59 M HN 0.004 nan 8.290 nan 0.000 0.463 60 H N 2.524 121.684 119.070 0.149 0.000 2.740 60 H HA 0.087 4.647 4.556 0.008 0.000 0.265 60 H C 1.634 177.014 175.328 0.087 0.000 0.978 60 H CA 0.338 56.511 56.048 0.209 0.000 1.198 60 H CB 0.450 30.339 29.762 0.211 0.000 1.467 60 H HN 0.789 nan 8.280 nan 0.000 0.511 61 C N 0.808 120.172 119.300 0.107 0.000 2.419 61 C HA -0.035 4.429 4.460 0.007 0.000 0.283 61 C C 2.792 177.721 174.990 -0.102 0.000 1.373 61 C CA 1.187 60.224 59.018 0.031 0.000 1.781 61 C CB -1.264 26.494 27.740 0.030 0.000 1.886 61 C HN 0.639 nan 8.230 nan 0.000 0.520 62 G N -1.636 107.000 108.800 -0.273 0.000 2.679 62 G HA2 -0.111 3.854 3.960 0.007 0.000 0.212 62 G HA3 -0.111 3.854 3.960 0.007 0.000 0.212 62 G C 0.891 175.504 174.900 -0.479 0.000 1.137 62 G CA 0.366 45.196 45.100 -0.451 0.000 0.787 62 G HN 0.691 nan 8.290 nan 0.000 0.534 63 Y N -0.135 120.167 120.300 0.004 0.000 2.555 63 Y HA 0.436 4.990 4.550 0.008 0.000 0.259 63 Y C 0.696 176.587 175.900 -0.013 0.000 1.179 63 Y CA -0.925 57.172 58.100 -0.006 0.000 1.230 63 Y CB 0.475 38.957 38.460 0.036 0.000 1.146 63 Y HN -0.015 nan 8.280 nan 0.000 0.526 64 I N 1.346 121.955 120.570 0.066 0.000 2.396 64 I HA 0.479 4.654 4.170 0.007 0.000 0.289 64 I C 0.710 176.831 176.117 0.007 0.000 1.056 64 I CA 0.365 61.692 61.300 0.044 0.000 1.365 64 I CB 0.439 38.460 38.000 0.035 0.000 1.407 64 I HN 0.294 nan 8.210 nan 0.000 0.509 65 G N 4.729 113.536 108.800 0.012 0.000 2.337 65 G HA2 0.043 4.008 3.960 0.007 0.000 0.298 65 G HA3 0.043 4.008 3.960 0.007 0.000 0.298 65 G C -1.426 173.473 174.900 -0.001 0.000 1.335 65 G CA -0.901 44.202 45.100 0.005 0.000 0.875 65 G HN 0.529 nan 8.290 nan 0.000 0.579 66 Q N -0.150 119.662 119.800 0.020 0.000 2.269 66 Q HA 0.381 4.726 4.340 0.007 0.000 0.300 66 Q C 1.412 177.378 176.000 -0.056 0.000 1.070 66 Q CA 2.003 57.815 55.803 0.015 0.000 0.957 66 Q CB 0.063 28.853 28.738 0.086 0.000 1.131 66 Q HN 2.436 nan 8.270 nan 0.000 0.377 67 G N 2.717 111.474 108.800 -0.071 0.000 2.175 67 G HA2 -0.282 3.682 3.960 0.007 0.000 0.244 67 G HA3 -0.282 3.682 3.960 0.007 0.000 0.244 67 G C -0.149 174.669 174.900 -0.137 0.000 0.982 67 G CA 0.443 45.464 45.100 -0.132 0.000 0.641 67 G HN 0.639 nan 8.290 nan 0.000 0.527 68 M N -1.428 118.121 119.600 -0.085 0.000 2.262 68 M HA 0.618 5.102 4.480 0.007 0.000 0.503 68 M C -0.455 175.843 176.300 -0.003 0.000 2.129 68 M CA -0.609 54.659 55.300 -0.055 0.000 0.869 68 M CB 0.384 32.951 32.600 -0.056 0.000 3.765 68 M HN -0.004 nan 8.290 nan 0.000 0.742 69 L N 1.199 122.446 121.223 0.040 0.000 2.426 69 L HA 0.192 4.537 4.340 0.007 0.000 0.271 69 L C 0.822 177.716 176.870 0.040 0.000 1.169 69 L CA -0.248 54.626 54.840 0.057 0.000 0.836 69 L CB 1.010 43.136 42.059 0.112 0.000 1.112 69 L HN 0.681 nan 8.230 nan 0.000 0.465 70 S N 0.880 116.598 115.700 0.030 0.000 2.446 70 S HA 0.158 4.632 4.470 0.007 0.000 0.225 70 S C 0.575 175.197 174.600 0.037 0.000 1.016 70 S CA 0.639 58.852 58.200 0.023 0.000 0.943 70 S CB 0.310 63.513 63.200 0.006 0.000 0.786 70 S HN 0.906 nan 8.310 nan 0.000 0.508 71 G N -0.411 108.418 108.800 0.049 0.000 2.576 71 G HA2 0.646 4.610 3.960 0.007 0.000 0.290 71 G HA3 0.646 4.610 3.960 0.007 0.000 0.290 71 G C -2.102 172.849 174.900 0.084 0.000 1.442 71 G CA -0.089 45.054 45.100 0.071 0.000 0.792 71 G HN 0.380 nan 8.290 nan 0.000 0.491 72 A N -1.103 121.784 122.820 0.112 0.000 2.549 72 A HA 0.651 4.976 4.320 0.007 0.000 0.297 72 A C -0.897 176.767 177.584 0.134 0.000 1.061 72 A CA -0.473 51.636 52.037 0.120 0.000 0.690 72 A CB 1.323 20.425 19.000 0.170 0.000 1.287 72 A HN 1.437 nan 8.150 nan 0.000 0.402 73 C N 3.867 123.235 119.300 0.114 0.000 2.250 73 C HA 0.587 5.051 4.460 0.007 0.000 0.319 73 C C -2.381 172.680 174.990 0.119 0.000 1.124 73 C CA -1.174 57.907 59.018 0.105 0.000 1.527 73 C CB 0.211 27.953 27.740 0.004 0.000 2.001 73 C HN 0.639 nan 8.230 nan 0.000 0.435 74 P HA 0.332 nan 4.420 nan 0.000 0.279 74 P C 0.155 177.501 177.300 0.077 0.000 1.239 74 P CA 0.701 63.871 63.100 0.115 0.000 0.789 74 P CB 1.369 33.127 31.700 0.096 0.000 0.933 75 G N 1.978 110.819 108.800 0.067 0.000 2.671 75 G HA2 0.313 4.278 3.960 0.007 0.000 0.275 75 G HA3 0.313 4.278 3.960 0.007 0.000 0.275 75 G C -0.232 174.669 174.900 0.002 0.000 1.368 75 G CA -0.451 44.666 45.100 0.028 0.000 1.044 75 G HN 0.372 nan 8.290 nan 0.000 0.543 76 E N -0.529 119.657 120.200 -0.024 0.000 2.397 76 E HA 0.106 4.460 4.350 0.007 0.000 0.254 76 E C 0.554 177.102 176.600 -0.087 0.000 1.231 76 E CA -0.437 55.931 56.400 -0.054 0.000 0.954 76 E CB 0.713 30.380 29.700 -0.056 0.000 1.024 76 E HN 0.103 nan 8.360 nan 0.000 0.481 77 I N 1.958 122.438 120.570 -0.151 0.000 2.742 77 I HA -0.185 3.989 4.170 0.007 0.000 0.287 77 I C 0.462 176.436 176.117 -0.238 0.000 1.186 77 I CA 0.481 61.599 61.300 -0.303 0.000 1.417 77 I CB -1.063 36.691 38.000 -0.410 0.000 1.377 77 I HN 0.462 nan 8.210 nan 0.000 0.556 78 F N 3.002 122.882 119.950 -0.118 0.000 3.100 78 F HA -0.255 4.276 4.527 0.007 0.000 0.283 78 F C 0.626 176.158 175.800 -0.447 0.000 0.900 78 F CA 0.504 58.318 58.000 -0.310 0.000 1.010 78 F CB -2.686 36.150 39.000 -0.273 0.000 1.029 78 F HN 0.441 nan 8.300 nan 0.000 0.637 79 T N -0.961 113.520 114.554 -0.122 0.000 2.879 79 T HA 0.425 4.779 4.350 0.007 0.000 0.290 79 T C -0.023 174.635 174.700 -0.069 0.000 0.993 79 T CA -0.416 61.601 62.100 -0.138 0.000 0.975 79 T CB 2.278 71.086 68.868 -0.099 0.000 0.981 79 T HN 0.228 nan 8.240 nan 0.000 0.439 80 S N 4.336 120.003 115.700 -0.055 0.000 2.558 80 S HA 0.154 4.629 4.470 0.007 0.000 0.291 80 S C -2.031 172.574 174.600 0.008 0.000 1.306 80 S CA -0.879 57.337 58.200 0.028 0.000 1.056 80 S CB 0.022 63.258 63.200 0.060 0.000 0.836 80 S HN 0.445 nan 8.310 nan 0.000 0.504 81 P HA 0.119 nan 4.420 nan 0.000 0.269 81 P C -0.132 177.122 177.300 -0.076 0.000 1.209 81 P CA -0.306 62.776 63.100 -0.030 0.000 0.776 81 P CB 0.005 31.676 31.700 -0.048 0.000 0.876 82 T N -0.216 114.304 114.554 -0.056 0.000 2.900 82 T HA 0.146 4.501 4.350 0.007 0.000 0.307 82 T C -1.430 173.210 174.700 -0.099 0.000 1.065 82 T CA -1.345 60.718 62.100 -0.061 0.000 1.105 82 T CB -0.325 68.524 68.868 -0.031 0.000 0.979 82 T HN 0.322 nan 8.240 nan 0.000 0.544 83 P HA -0.087 nan 4.420 nan 0.000 0.223 83 P C 1.168 178.428 177.300 -0.067 0.000 1.151 83 P CA 0.946 63.973 63.100 -0.122 0.000 0.787 83 P CB 0.019 31.662 31.700 -0.094 0.000 0.788 84 D N 1.177 121.556 120.400 -0.034 0.000 2.144 84 D HA -0.194 4.450 4.640 0.007 0.000 0.199 84 D C 1.565 177.891 176.300 0.045 0.000 0.984 84 D CA 1.262 55.279 54.000 0.028 0.000 0.834 84 D CB -0.647 40.170 40.800 0.029 0.000 0.955 84 D HN 0.181 nan 8.370 nan 0.000 0.465 85 K N 0.242 120.643 120.400 0.002 0.000 2.026 85 K HA -0.035 4.289 4.320 0.007 0.000 0.208 85 K C 2.504 178.990 176.600 -0.189 0.000 1.048 85 K CA 1.209 57.491 56.287 -0.008 0.000 0.929 85 K CB -0.086 32.430 32.500 0.028 0.000 0.713 85 K HN 0.230 nan 8.250 nan 0.000 0.439 86 I N 0.072 120.517 120.570 -0.208 0.000 2.202 86 I HA -0.241 3.933 4.170 0.007 0.000 0.242 86 I C 2.234 178.231 176.117 -0.199 0.000 1.091 86 I CA 0.981 62.113 61.300 -0.280 0.000 1.368 86 I CB -0.332 37.380 38.000 -0.479 0.000 1.058 86 I HN 0.027 nan 8.210 nan 0.000 0.410 87 F N 2.225 122.031 119.950 -0.240 0.000 2.065 87 F HA -0.265 4.267 4.527 0.007 0.000 0.298 87 F C 2.580 178.240 175.800 -0.235 0.000 1.112 87 F CA 1.870 59.754 58.000 -0.195 0.000 1.212 87 F CB -0.201 38.714 39.000 -0.141 0.000 0.975 87 F HN -0.001 nan 8.300 nan 0.000 0.476 88 E N -0.498 119.556 120.200 -0.242 0.000 2.106 88 E HA -0.217 4.137 4.350 0.007 0.000 0.192 88 E C 2.507 178.638 176.600 -0.783 0.000 0.984 88 E CA 1.183 57.334 56.400 -0.414 0.000 0.806 88 E CB -1.322 28.296 29.700 -0.137 0.000 0.750 88 E HN 0.539 nan 8.360 nan 0.000 0.458 89 C N 0.877 119.539 119.300 -1.064 0.000 2.429 89 C HA -0.062 4.403 4.460 0.007 0.000 0.277 89 C C 2.878 177.572 174.990 -0.494 0.000 1.262 89 C CA 1.253 59.647 59.018 -1.041 0.000 1.733 89 C CB -0.973 26.321 27.740 -0.743 0.000 2.010 89 C HN 0.483 nan 8.230 nan 0.000 0.483 90 A N 0.056 122.635 122.820 -0.402 0.000 1.902 90 A HA -0.129 4.196 4.320 0.007 0.000 0.217 90 A C 2.238 179.636 177.584 -0.310 0.000 1.181 90 A CA 1.932 53.797 52.037 -0.287 0.000 0.623 90 A CB -0.551 18.303 19.000 -0.244 0.000 0.818 90 A HN 0.590 nan 8.150 nan 0.000 0.443 91 M N -1.050 118.288 119.600 -0.435 0.000 2.117 91 M HA -0.181 4.303 4.480 0.007 0.000 0.262 91 M C 2.326 178.480 176.300 -0.242 0.000 1.065 91 M CA 2.027 57.100 55.300 -0.378 0.000 1.114 91 M CB -1.131 31.178 32.600 -0.485 0.000 1.361 91 M HN 0.612 nan 8.290 nan 0.000 0.408 92 Q N 0.832 120.487 119.800 -0.241 0.000 2.079 92 Q HA -0.099 4.245 4.340 0.007 0.000 0.200 92 Q C 1.841 177.786 176.000 -0.091 0.000 0.974 92 Q CA 1.929 57.654 55.803 -0.131 0.000 0.840 92 Q CB -0.248 28.442 28.738 -0.078 0.000 0.898 92 Q HN 0.494 nan 8.270 nan 0.000 0.430 93 V N -1.853 117.995 119.914 -0.111 0.000 3.235 93 V HA 0.084 4.209 4.120 0.007 0.000 0.259 93 V C 0.590 176.643 176.094 -0.068 0.000 1.133 93 V CA 0.517 62.776 62.300 -0.068 0.000 1.128 93 V CB -0.553 31.236 31.823 -0.056 0.000 0.757 93 V HN 0.180 nan 8.190 nan 0.000 0.469 94 D N 2.303 122.646 120.400 -0.094 0.000 2.472 94 D HA 0.241 4.886 4.640 0.007 0.000 0.248 94 D C 1.097 177.360 176.300 -0.063 0.000 1.174 94 D CA 1.049 54.998 54.000 -0.085 0.000 0.883 94 D CB 1.159 41.894 40.800 -0.109 0.000 1.149 94 D HN 0.350 nan 8.370 nan 0.000 0.488 95 G N 2.160 110.930 108.800 -0.049 0.000 3.605 95 G HA2 0.407 4.371 3.960 0.007 0.000 0.277 95 G HA3 0.407 4.371 3.960 0.007 0.000 0.277 95 G C 1.027 175.905 174.900 -0.037 0.000 1.093 95 G CA 0.096 45.174 45.100 -0.037 0.000 0.821 95 G HN 0.908 nan 8.290 nan 0.000 0.532 96 G N 0.347 109.119 108.800 -0.047 0.000 2.159 96 G HA2 -0.228 3.737 3.960 0.007 0.000 0.256 96 G HA3 -0.228 3.737 3.960 0.007 0.000 0.256 96 G C 0.703 175.576 174.900 -0.046 0.000 0.977 96 G CA 0.444 45.517 45.100 -0.045 0.000 0.652 96 G HN 0.430 nan 8.290 nan 0.000 0.531 97 E N 0.177 120.348 120.200 -0.048 0.000 2.583 97 E HA 0.441 4.795 4.350 0.007 0.000 0.213 97 E C 1.275 177.834 176.600 -0.069 0.000 0.989 97 E CA 0.694 57.065 56.400 -0.048 0.000 0.991 97 E CB 0.585 30.268 29.700 -0.029 0.000 1.040 97 E HN 1.767 nan 8.360 nan 0.000 0.481 98 G N 0.390 109.140 108.800 -0.083 0.000 2.712 98 G HA2 -0.178 3.787 3.960 0.007 0.000 0.683 98 G HA3 -0.178 3.787 3.960 0.007 0.000 0.683 98 G C -0.712 174.147 174.900 -0.068 0.000 1.320 98 G CA -0.505 44.533 45.100 -0.102 0.000 0.847 98 G HN 0.038 nan 8.290 nan 0.000 0.553 99 V N 0.450 120.329 119.914 -0.059 0.000 2.656 99 V HA 0.709 4.834 4.120 0.007 0.000 0.307 99 V C -0.164 175.934 176.094 0.006 0.000 1.051 99 V CA -0.779 61.501 62.300 -0.032 0.000 0.893 99 V CB 1.640 33.432 31.823 -0.050 0.000 0.999 99 V HN 1.149 nan 8.190 nan 0.000 0.426 100 L N 5.570 126.807 121.223 0.023 0.000 2.296 100 L HA 0.672 5.016 4.340 0.007 0.000 0.286 100 L C -0.936 175.967 176.870 0.056 0.000 1.023 100 L CA -0.158 54.715 54.840 0.054 0.000 0.812 100 L CB 1.278 43.366 42.059 0.048 0.000 1.223 100 L HN 0.518 nan 8.230 nan 0.000 0.421 101 L N 6.595 127.868 121.223 0.083 0.000 2.272 101 L HA 0.470 4.815 4.340 0.007 0.000 0.289 101 L C -0.272 176.585 176.870 -0.023 0.000 1.032 101 L CA 0.191 55.075 54.840 0.074 0.000 0.810 101 L CB 1.194 43.369 42.059 0.193 0.000 1.205 101 L HN 0.488 nan 8.230 nan 0.000 0.422 102 I N 5.161 125.667 120.570 -0.107 0.000 2.315 102 I HA 0.369 4.543 4.170 0.007 0.000 0.291 102 I C -0.414 175.485 176.117 -0.363 0.000 1.006 102 I CA -0.087 61.125 61.300 -0.146 0.000 1.265 102 I CB 0.748 38.712 38.000 -0.060 0.000 1.387 102 I HN 0.428 nan 8.210 nan 0.000 0.475 103 I N 6.763 127.144 120.570 -0.314 0.000 2.418 103 I HA 0.329 4.503 4.170 0.007 0.000 0.287 103 I C -0.232 175.794 176.117 -0.150 0.000 1.008 103 I CA -0.827 60.208 61.300 -0.441 0.000 1.104 103 I CB 1.393 39.142 38.000 -0.419 0.000 1.264 103 I HN 0.416 nan 8.210 nan 0.000 0.438 104 K N 3.551 123.931 120.400 -0.034 0.000 2.298 104 K HA 0.134 4.458 4.320 0.007 0.000 0.280 104 K C 0.091 176.713 176.600 0.038 0.000 1.032 104 K CA -0.528 55.815 56.287 0.093 0.000 0.958 104 K CB 0.558 33.270 32.500 0.352 0.000 0.978 104 K HN 0.370 nan 8.250 nan 0.000 0.472 105 N N 3.379 121.974 118.700 -0.175 0.000 2.543 105 N HA -0.010 4.735 4.740 0.007 0.000 0.289 105 N C -1.703 173.490 175.510 -0.528 0.000 1.223 105 N CA 0.440 53.340 53.050 -0.251 0.000 1.080 105 N CB -0.288 38.073 38.487 -0.209 0.000 1.450 105 N HN 0.328 nan 8.380 nan 0.000 0.501 106 Y N -0.881 119.474 120.300 0.091 0.000 2.512 106 Y HA 0.186 4.740 4.550 0.007 0.000 0.348 106 Y C 1.889 177.843 175.900 0.091 0.000 0.990 106 Y CA -0.929 57.243 58.100 0.121 0.000 1.033 106 Y CB 1.442 39.998 38.460 0.160 0.000 1.259 106 Y HN 0.288 nan 8.280 nan 0.000 0.461 107 T N -2.086 112.608 114.554 0.235 0.000 2.720 107 T HA -0.184 4.171 4.350 0.007 0.000 0.268 107 T C 1.995 176.769 174.700 0.124 0.000 1.037 107 T CA 1.609 63.792 62.100 0.139 0.000 1.144 107 T CB -0.762 68.181 68.868 0.126 0.000 0.864 107 T HN 0.891 nan 8.240 nan 0.000 0.444 108 G N 1.811 110.692 108.800 0.136 0.000 2.433 108 G HA2 -0.189 3.775 3.960 0.007 0.000 0.216 108 G HA3 -0.189 3.775 3.960 0.007 0.000 0.216 108 G C 1.250 176.232 174.900 0.137 0.000 1.186 108 G CA 1.094 46.249 45.100 0.091 0.000 0.779 108 G HN 0.528 nan 8.290 nan 0.000 0.543 109 D N 0.614 121.143 120.400 0.215 0.000 2.104 109 D HA -0.104 4.541 4.640 0.007 0.000 0.194 109 D C 2.517 179.019 176.300 0.337 0.000 0.994 109 D CA 0.446 54.651 54.000 0.342 0.000 0.830 109 D CB -0.147 40.867 40.800 0.357 0.000 0.959 109 D HN 0.176 nan 8.370 nan 0.000 0.452 110 I N 0.310 120.995 120.570 0.191 0.000 2.118 110 I HA -0.221 3.953 4.170 0.007 0.000 0.241 110 I C 2.316 178.478 176.117 0.075 0.000 1.070 110 I CA 0.872 62.232 61.300 0.099 0.000 1.327 110 I CB -0.855 37.158 38.000 0.021 0.000 1.034 110 I HN 0.088 nan 8.210 nan 0.000 0.405 111 L N 1.112 122.371 121.223 0.059 0.000 1.989 111 L HA -0.241 4.104 4.340 0.007 0.000 0.211 111 L C 2.238 179.135 176.870 0.045 0.000 1.071 111 L CA 1.930 56.785 54.840 0.024 0.000 0.749 111 L CB -1.071 41.002 42.059 0.025 0.000 0.890 111 L HN 0.273 nan 8.230 nan 0.000 0.431 112 N N -1.267 117.472 118.700 0.064 0.000 2.142 112 N HA -0.148 4.596 4.740 0.007 0.000 0.186 112 N C 1.817 177.308 175.510 -0.031 0.000 1.023 112 N CA 1.282 54.328 53.050 -0.006 0.000 0.852 112 N CB -0.461 37.989 38.487 -0.061 0.000 0.998 112 N HN 0.249 nan 8.380 nan 0.000 0.424 113 F N 1.686 121.656 119.950 0.034 0.000 2.234 113 F HA -0.008 4.523 4.527 0.007 0.000 0.299 113 F C 2.259 178.119 175.800 0.101 0.000 1.087 113 F CA 0.818 58.852 58.000 0.057 0.000 1.340 113 F CB -0.107 38.931 39.000 0.063 0.000 1.031 113 F HN 0.087 nan 8.300 nan 0.000 0.500 114 E N -0.491 119.850 120.200 0.235 0.000 2.072 114 E HA -0.162 4.193 4.350 0.007 0.000 0.191 114 E C 2.142 178.910 176.600 0.281 0.000 0.985 114 E CA 1.749 58.300 56.400 0.252 0.000 0.801 114 E CB -0.299 29.313 29.700 -0.148 0.000 0.750 114 E HN 0.304 nan 8.360 nan 0.000 0.452 115 T N 0.946 115.572 114.554 0.120 0.000 2.708 115 T HA -0.175 4.179 4.350 0.007 0.000 0.266 115 T C 1.986 176.697 174.700 0.018 0.000 1.037 115 T CA 1.340 63.475 62.100 0.057 0.000 1.146 115 T CB -0.224 68.644 68.868 0.001 0.000 0.865 115 T HN 0.242 nan 8.240 nan 0.000 0.435 116 A N 1.300 124.129 122.820 0.014 0.000 1.898 116 A HA -0.110 4.214 4.320 0.007 0.000 0.216 116 A C 2.569 180.172 177.584 0.031 0.000 1.181 116 A CA 2.063 54.119 52.037 0.032 0.000 0.620 116 A CB -1.286 17.703 19.000 -0.019 0.000 0.819 116 A HN 0.477 nan 8.150 nan 0.000 0.442 117 T N -0.005 114.546 114.554 -0.004 0.000 2.684 117 T HA -0.179 4.175 4.350 0.007 0.000 0.267 117 T C 1.800 176.155 174.700 -0.575 0.000 1.036 117 T CA 1.601 63.566 62.100 -0.224 0.000 1.148 117 T CB -0.326 68.449 68.868 -0.155 0.000 0.863 117 T HN 0.583 nan 8.240 nan 0.000 0.436 118 E N 0.495 120.364 120.200 -0.552 0.000 2.049 118 E HA -0.112 4.242 4.350 0.007 0.000 0.198 118 E C 2.286 178.759 176.600 -0.212 0.000 1.007 118 E CA 0.968 57.017 56.400 -0.586 0.000 0.809 118 E CB -0.297 29.300 29.700 -0.171 0.000 0.749 118 E HN 0.364 nan 8.360 nan 0.000 0.450 119 L N 0.755 121.923 121.223 -0.091 0.000 2.093 119 L HA -0.177 4.167 4.340 0.007 0.000 0.208 119 L C 2.480 179.453 176.870 0.171 0.000 1.085 119 L CA 0.707 55.533 54.840 -0.023 0.000 0.755 119 L CB -0.192 41.743 42.059 -0.207 0.000 0.904 119 L HN 0.219 nan 8.230 nan 0.000 0.435 120 L N -0.926 120.424 121.223 0.211 0.000 2.012 120 L HA -0.326 4.018 4.340 0.007 0.000 0.210 120 L C 2.580 179.477 176.870 0.044 0.000 1.073 120 L CA 1.754 56.676 54.840 0.137 0.000 0.748 120 L CB -0.745 41.307 42.059 -0.013 0.000 0.891 120 L HN 0.373 nan 8.230 nan 0.000 0.431 121 H N 0.042 119.046 119.070 -0.111 0.000 2.319 121 H HA -0.209 4.351 4.556 0.007 0.000 0.299 121 H C 1.797 177.160 175.328 0.059 0.000 1.092 121 H CA 2.091 58.136 56.048 -0.006 0.000 1.302 121 H CB 0.007 29.796 29.762 0.046 0.000 1.373 121 H HN 0.262 nan 8.280 nan 0.000 0.497 122 D N -0.508 119.943 120.400 0.086 0.000 2.310 122 D HA -0.066 4.578 4.640 0.007 0.000 0.212 122 D C 1.402 177.709 176.300 0.011 0.000 0.965 122 D CA 1.058 55.087 54.000 0.048 0.000 0.879 122 D CB -0.056 40.799 40.800 0.092 0.000 0.921 122 D HN 0.368 nan 8.370 nan 0.000 0.510 123 S N -0.947 114.780 115.700 0.045 0.000 2.605 123 S HA 0.325 4.800 4.470 0.007 0.000 0.217 123 S C 1.542 176.134 174.600 -0.014 0.000 0.958 123 S CA 0.362 58.598 58.200 0.061 0.000 0.919 123 S CB 0.962 64.280 63.200 0.197 0.000 0.780 123 S HN 0.402 nan 8.310 nan 0.000 0.507 124 G N 0.956 109.712 108.800 -0.073 0.000 2.175 124 G HA2 -0.235 3.729 3.960 0.007 0.000 0.244 124 G HA3 -0.235 3.729 3.960 0.007 0.000 0.244 124 G C 0.050 174.893 174.900 -0.096 0.000 0.982 124 G CA -0.125 44.917 45.100 -0.096 0.000 0.641 124 G HN 0.411 nan 8.290 nan 0.000 0.527 125 V N 1.291 121.150 119.914 -0.092 0.000 2.461 125 V HA 0.394 4.519 4.120 0.007 0.000 0.275 125 V C 0.931 176.980 176.094 -0.075 0.000 1.047 125 V CA -0.392 61.851 62.300 -0.094 0.000 0.955 125 V CB 1.583 33.337 31.823 -0.116 0.000 0.988 125 V HN 0.381 nan 8.190 nan 0.000 0.471 126 K N 4.046 124.380 120.400 -0.110 0.000 2.383 126 K HA 0.467 4.791 4.320 0.007 0.000 0.286 126 K C -0.879 175.631 176.600 -0.149 0.000 1.051 126 K CA 0.005 56.180 56.287 -0.187 0.000 0.974 126 K CB 0.890 33.200 32.500 -0.317 0.000 0.968 126 K HN 0.531 nan 8.250 nan 0.000 0.475 127 V N 3.055 122.946 119.914 -0.039 0.000 2.971 127 V HA 0.617 4.741 4.120 0.007 0.000 0.309 127 V C -1.170 175.084 176.094 0.266 0.000 1.130 127 V CA -0.205 62.125 62.300 0.049 0.000 0.964 127 V CB 2.300 34.115 31.823 -0.013 0.000 1.029 127 V HN 0.976 nan 8.190 nan 0.000 0.427 128 T N 2.687 117.393 114.554 0.252 0.000 2.671 128 T HA 0.782 5.136 4.350 0.007 0.000 0.300 128 T C -0.862 174.012 174.700 0.290 0.000 1.238 128 T CA 0.335 62.669 62.100 0.391 0.000 1.020 128 T CB 1.914 71.080 68.868 0.497 0.000 1.503 128 T HN 1.344 nan 8.240 nan 0.000 0.497 129 T N -0.844 113.919 114.554 0.348 0.000 2.906 129 T HA 0.780 5.134 4.350 0.007 0.000 0.295 129 T C -1.395 173.434 174.700 0.214 0.000 1.061 129 T CA -0.659 61.609 62.100 0.281 0.000 1.000 129 T CB 1.491 70.596 68.868 0.395 0.000 1.103 129 T HN 0.467 nan 8.240 nan 0.000 0.486 130 V N 2.008 121.992 119.914 0.117 0.000 2.525 130 V HA 0.517 4.642 4.120 0.007 0.000 0.299 130 V C -0.371 175.740 176.094 0.029 0.000 1.034 130 V CA -0.818 61.522 62.300 0.067 0.000 0.863 130 V CB 1.837 33.679 31.823 0.032 0.000 0.999 130 V HN 0.940 nan 8.190 nan 0.000 0.423 131 V N 5.846 125.782 119.914 0.037 0.000 2.439 131 V HA 0.477 4.601 4.120 0.007 0.000 0.282 131 V C -0.142 175.945 176.094 -0.011 0.000 1.039 131 V CA -0.519 61.784 62.300 0.005 0.000 0.913 131 V CB 1.704 33.541 31.823 0.022 0.000 0.983 131 V HN 0.578 nan 8.190 nan 0.000 0.460 132 I N 5.115 125.668 120.570 -0.028 0.000 2.339 132 I HA 0.414 4.588 4.170 0.007 0.000 0.290 132 I C -0.214 175.869 176.117 -0.058 0.000 0.994 132 I CA -0.535 60.746 61.300 -0.031 0.000 1.191 132 I CB 1.378 39.371 38.000 -0.012 0.000 1.343 132 I HN 0.785 nan 8.210 nan 0.000 0.458 133 D N 4.361 124.730 120.400 -0.052 0.000 2.879 133 D HA 0.055 4.700 4.640 0.007 0.000 0.351 133 D C 0.427 176.673 176.300 -0.090 0.000 1.239 133 D CA -0.417 53.540 54.000 -0.073 0.000 0.771 133 D CB 0.214 41.011 40.800 -0.006 0.000 1.176 133 D HN 0.474 nan 8.370 nan 0.000 0.496 134 D N -1.109 119.230 120.400 -0.102 0.000 2.277 134 D HA -0.132 4.513 4.640 0.007 0.000 0.208 134 D C 0.131 176.356 176.300 -0.126 0.000 0.962 134 D CA -0.001 53.928 54.000 -0.119 0.000 0.865 134 D CB -0.041 40.702 40.800 -0.095 0.000 0.939 134 D HN 0.203 nan 8.370 nan 0.000 0.510 135 D N 1.457 121.775 120.400 -0.136 0.000 2.363 135 D HA -0.034 4.610 4.640 0.007 0.000 0.263 135 D C 1.631 177.818 176.300 -0.188 0.000 1.258 135 D CA -0.145 53.770 54.000 -0.142 0.000 0.907 135 D CB 1.463 42.184 40.800 -0.132 0.000 1.107 135 D HN -0.002 nan 8.370 nan 0.000 0.495 136 V N 2.808 122.624 119.914 -0.164 0.000 3.217 136 V HA 0.050 4.174 4.120 0.007 0.000 0.264 136 V C 1.905 177.888 176.094 -0.185 0.000 1.135 136 V CA 1.174 63.364 62.300 -0.184 0.000 1.142 136 V CB -0.496 31.261 31.823 -0.109 0.000 0.754 136 V HN 0.479 nan 8.190 nan 0.000 0.484 137 A N 0.826 123.539 122.820 -0.179 0.000 1.845 137 A HA 0.145 4.469 4.320 0.007 0.000 0.215 137 A C 1.239 178.747 177.584 -0.128 0.000 1.195 137 A CA 2.085 54.024 52.037 -0.162 0.000 0.616 137 A CB -0.518 18.359 19.000 -0.206 0.000 0.832 137 A HN 0.648 nan 8.150 nan 0.000 0.443 138 V N -0.385 119.446 119.914 -0.137 0.000 2.656 138 V HA 0.396 4.520 4.120 0.007 0.000 0.307 138 V C -0.297 175.722 176.094 -0.125 0.000 1.051 138 V CA -0.940 61.296 62.300 -0.107 0.000 0.893 138 V CB 1.780 33.553 31.823 -0.083 0.000 0.999 138 V HN 0.461 nan 8.190 nan 0.000 0.426 139 K N 2.457 122.799 120.400 -0.097 0.000 2.159 139 K HA 0.370 4.695 4.320 0.007 0.000 0.266 139 K C -0.715 175.857 176.600 -0.046 0.000 0.975 139 K CA -0.301 55.940 56.287 -0.077 0.000 0.865 139 K CB 0.732 33.203 32.500 -0.048 0.000 1.087 139 K HN 0.813 nan 8.250 nan 0.000 0.446 140 D N 1.629 122.008 120.400 -0.035 0.000 2.746 140 D HA -0.161 4.483 4.640 0.007 0.000 0.241 140 D C -0.227 176.051 176.300 -0.036 0.000 1.140 140 D CA 0.765 54.751 54.000 -0.023 0.000 0.707 140 D CB -1.083 39.710 40.800 -0.012 0.000 1.034 140 D HN 0.504 nan 8.370 nan 0.000 0.423 141 S N -0.862 114.812 115.700 -0.043 0.000 2.602 141 S HA 0.296 4.771 4.470 0.007 0.000 0.257 141 S C 2.063 176.601 174.600 -0.103 0.000 1.250 141 S CA -0.506 57.655 58.200 -0.064 0.000 0.986 141 S CB 0.594 63.768 63.200 -0.043 0.000 1.040 141 S HN 0.346 nan 8.310 nan 0.000 0.562 142 L N -0.277 120.810 121.223 -0.228 0.000 2.012 142 L HA -0.111 4.233 4.340 0.007 0.000 0.210 142 L C 0.844 177.492 176.870 -0.369 0.000 1.073 142 L CA 1.652 56.222 54.840 -0.451 0.000 0.748 142 L CB -0.465 41.048 42.059 -0.909 0.000 0.891 142 L HN 0.720 nan 8.230 nan 0.000 0.431 143 Y N -1.741 118.630 120.300 0.119 0.000 2.720 143 Y HA 0.287 4.841 4.550 0.007 0.000 0.268 143 Y C 0.038 176.055 175.900 0.195 0.000 1.142 143 Y CA -0.532 57.661 58.100 0.155 0.000 1.193 143 Y CB 0.592 39.156 38.460 0.172 0.000 1.176 143 Y HN -0.138 nan 8.280 nan 0.000 0.542 144 T N 1.294 115.956 114.554 0.181 0.000 2.971 144 T HA 0.613 4.967 4.350 0.007 0.000 0.304 144 T C -0.512 174.200 174.700 0.021 0.000 1.038 144 T CA -0.719 61.427 62.100 0.076 0.000 1.007 144 T CB 1.534 70.383 68.868 -0.031 0.000 1.055 144 T HN 0.210 nan 8.240 nan 0.000 0.451 145 A N 2.595 125.422 122.820 0.011 0.000 2.316 145 A HA 0.794 5.118 4.320 0.007 0.000 0.311 145 A C 1.117 178.701 177.584 -0.000 0.000 1.339 145 A CA 0.557 52.597 52.037 0.005 0.000 0.960 145 A CB -0.820 18.184 19.000 0.007 0.000 1.152 145 A HN 1.560 nan 8.150 nan 0.000 0.547 146 G N 2.513 111.321 108.800 0.012 0.000 2.601 146 G HA2 -0.134 3.830 3.960 0.007 0.000 0.224 146 G HA3 -0.134 3.830 3.960 0.007 0.000 0.224 146 G C -0.162 174.726 174.900 -0.021 0.000 1.171 146 G CA -0.311 44.824 45.100 0.058 0.000 1.009 146 G HN 0.892 nan 8.290 nan 0.000 0.589 147 R N 0.625 121.094 120.500 -0.051 0.000 2.532 147 R HA 0.581 4.926 4.340 0.007 0.000 0.295 147 R C 0.437 176.613 176.300 -0.208 0.000 0.968 147 R CA -0.799 55.190 56.100 -0.185 0.000 0.916 147 R CB 1.314 31.408 30.300 -0.343 0.000 1.124 147 R HN 0.540 nan 8.270 nan 0.000 0.463 148 R N 0.212 120.569 120.500 -0.238 0.000 2.594 148 R HA 0.149 4.493 4.340 0.007 0.000 0.272 148 R C 0.431 176.553 176.300 -0.298 0.000 1.074 148 R CA -0.101 55.777 56.100 -0.370 0.000 1.105 148 R CB 0.525 30.723 30.300 -0.170 0.000 1.008 148 R HN 0.670 nan 8.270 nan 0.000 0.472 149 G N 1.253 109.816 108.800 -0.395 0.000 2.320 149 G HA2 0.436 4.401 3.960 0.007 0.000 0.300 149 G HA3 0.436 4.401 3.960 0.007 0.000 0.300 149 G C 0.086 175.028 174.900 0.070 0.000 1.126 149 G CA -0.470 44.566 45.100 -0.107 0.000 0.896 149 G HN 0.458 nan 8.290 nan 0.000 0.436 150 V N 0.396 120.326 119.914 0.027 0.000 5.994 150 V HA 0.824 4.948 4.120 0.007 0.000 0.290 150 V C 1.925 178.035 176.094 0.028 0.000 1.597 150 V CA 0.278 62.599 62.300 0.034 0.000 0.696 150 V CB 0.554 32.372 31.823 -0.007 0.000 1.436 150 V HN 0.787 nan 8.190 nan 0.000 0.409 151 A N 0.053 122.886 122.820 0.022 0.000 2.070 151 A HA -0.136 4.188 4.320 0.007 0.000 0.220 151 A C 1.800 179.395 177.584 0.017 0.000 1.159 151 A CA 2.245 54.304 52.037 0.038 0.000 0.656 151 A CB -1.428 17.611 19.000 0.066 0.000 0.800 151 A HN 0.937 nan 8.150 nan 0.000 0.453 152 N N 0.010 118.710 118.700 0.001 0.000 2.443 152 N HA -0.109 4.635 4.740 0.007 0.000 0.184 152 N C 1.471 176.974 175.510 -0.011 0.000 1.037 152 N CA 1.744 54.787 53.050 -0.012 0.000 0.896 152 N CB -0.473 37.993 38.487 -0.034 0.000 0.959 152 N HN 0.439 nan 8.380 nan 0.000 0.442 153 T N -0.746 113.809 114.554 0.001 0.000 2.699 153 T HA -0.133 4.221 4.350 0.007 0.000 0.268 153 T C 1.921 176.596 174.700 -0.042 0.000 1.036 153 T CA 1.450 63.558 62.100 0.014 0.000 1.147 153 T CB -0.424 68.490 68.868 0.077 0.000 0.862 153 T HN 0.037 nan 8.240 nan 0.000 0.446 154 V N 1.506 121.358 119.914 -0.103 0.000 2.343 154 V HA -0.138 3.987 4.120 0.007 0.000 0.247 154 V C 2.493 178.495 176.094 -0.153 0.000 1.051 154 V CA 1.520 63.648 62.300 -0.286 0.000 1.036 154 V CB -0.733 30.923 31.823 -0.278 0.000 0.654 154 V HN 0.458 nan 8.190 nan 0.000 0.451 155 L N -0.802 120.414 121.223 -0.013 0.000 2.056 155 L HA -0.133 4.211 4.340 0.007 0.000 0.207 155 L C 2.383 179.317 176.870 0.107 0.000 1.078 155 L CA 1.587 56.505 54.840 0.129 0.000 0.749 155 L CB -0.501 41.599 42.059 0.069 0.000 0.901 155 L HN 0.267 nan 8.230 nan 0.000 0.433 156 I N -0.204 120.386 120.570 0.034 0.000 2.252 156 I HA -0.249 3.926 4.170 0.007 0.000 0.245 156 I C 2.443 178.569 176.117 0.014 0.000 1.102 156 I CA 1.203 62.520 61.300 0.028 0.000 1.385 156 I CB -0.308 37.698 38.000 0.009 0.000 1.064 156 I HN 0.276 nan 8.210 nan 0.000 0.414 157 E N 0.880 121.068 120.200 -0.019 0.000 2.097 157 E HA -0.323 4.031 4.350 0.007 0.000 0.196 157 E C 2.070 178.636 176.600 -0.057 0.000 1.000 157 E CA 1.664 58.042 56.400 -0.038 0.000 0.804 157 E CB -0.072 29.587 29.700 -0.069 0.000 0.740 157 E HN 0.241 nan 8.360 nan 0.000 0.454 158 K N 1.171 121.524 120.400 -0.079 0.000 2.025 158 K HA -0.121 4.204 4.320 0.007 0.000 0.207 158 K C 1.893 178.471 176.600 -0.037 0.000 1.049 158 K CA 1.165 57.381 56.287 -0.118 0.000 0.933 158 K CB -0.309 32.068 32.500 -0.204 0.000 0.714 158 K HN 0.065 nan 8.250 nan 0.000 0.438 159 L N -0.061 121.204 121.223 0.070 0.000 2.027 159 L HA -0.105 4.239 4.340 0.007 0.000 0.206 159 L C 2.314 179.212 176.870 0.046 0.000 1.074 159 L CA 0.823 55.724 54.840 0.102 0.000 0.745 159 L CB -0.419 41.731 42.059 0.153 0.000 0.898 159 L HN -0.023 nan 8.230 nan 0.000 0.433 160 V N 0.175 120.107 119.914 0.030 0.000 2.427 160 V HA -0.170 3.954 4.120 0.007 0.000 0.248 160 V C 2.628 178.724 176.094 0.003 0.000 1.051 160 V CA 1.840 64.151 62.300 0.018 0.000 1.048 160 V CB -1.245 30.588 31.823 0.017 0.000 0.666 160 V HN 0.568 nan 8.190 nan 0.000 0.456 161 G N -0.070 108.721 108.800 -0.014 0.000 2.440 161 G HA2 -0.265 3.700 3.960 0.007 0.000 0.218 161 G HA3 -0.265 3.700 3.960 0.007 0.000 0.218 161 G C 1.760 176.636 174.900 -0.040 0.000 1.154 161 G CA 1.163 46.243 45.100 -0.034 0.000 0.767 161 G HN 0.610 nan 8.290 nan 0.000 0.552 162 A N 1.030 123.825 122.820 -0.042 0.000 1.898 162 A HA 0.321 4.646 4.320 0.007 0.000 0.216 162 A C 2.822 180.403 177.584 -0.005 0.000 1.181 162 A CA 2.170 54.188 52.037 -0.033 0.000 0.620 162 A CB -0.749 18.240 19.000 -0.018 0.000 0.819 162 A HN 0.792 nan 8.150 nan 0.000 0.442 163 A N -0.026 122.800 122.820 0.009 0.000 1.877 163 A HA 0.152 4.477 4.320 0.007 0.000 0.216 163 A C 2.518 180.108 177.584 0.010 0.000 1.186 163 A CA 2.137 54.183 52.037 0.015 0.000 0.620 163 A CB -1.056 17.957 19.000 0.022 0.000 0.822 163 A HN 1.040 nan 8.150 nan 0.000 0.443 164 A N -0.278 122.544 122.820 0.005 0.000 1.902 164 A HA -0.164 4.161 4.320 0.007 0.000 0.217 164 A C 1.974 179.558 177.584 -0.001 0.000 1.181 164 A CA 2.187 54.226 52.037 0.003 0.000 0.623 164 A CB -0.519 18.481 19.000 0.000 0.000 0.818 164 A HN 0.541 nan 8.150 nan 0.000 0.443 165 E N 0.222 120.417 120.200 -0.007 0.000 2.153 165 E HA -0.206 4.148 4.350 0.007 0.000 0.194 165 E C 2.072 178.672 176.600 0.000 0.000 0.988 165 E CA 1.572 57.968 56.400 -0.007 0.000 0.811 165 E CB -0.292 29.396 29.700 -0.020 0.000 0.746 165 E HN 0.599 nan 8.360 nan 0.000 0.466 166 R N -0.983 119.519 120.500 0.003 0.000 2.189 166 R HA -0.046 4.298 4.340 0.007 0.000 0.223 166 R C 0.883 177.189 176.300 0.010 0.000 1.092 166 R CA 1.274 57.380 56.100 0.009 0.000 0.989 166 R CB -0.062 30.246 30.300 0.014 0.000 0.876 166 R HN 0.302 nan 8.270 nan 0.000 0.457 167 G N 0.689 109.494 108.800 0.009 0.000 2.159 167 G HA2 -0.167 3.797 3.960 0.007 0.000 0.170 167 G HA3 -0.167 3.797 3.960 0.007 0.000 0.170 167 G C -0.900 174.007 174.900 0.012 0.000 1.007 167 G CA -0.062 45.043 45.100 0.009 0.000 0.672 167 G HN 0.380 nan 8.290 nan 0.000 0.507 168 D N 1.541 121.950 120.400 0.014 0.000 2.423 168 D HA 0.447 5.092 4.640 0.007 0.000 0.238 168 D C 1.431 177.743 176.300 0.019 0.000 1.142 168 D CA 0.853 54.864 54.000 0.018 0.000 0.884 168 D CB 1.112 41.924 40.800 0.020 0.000 1.199 168 D HN 0.587 nan 8.370 nan 0.000 0.438 169 S N 1.021 116.737 115.700 0.026 0.000 2.596 169 S HA 0.008 4.482 4.470 0.007 0.000 0.260 169 S C 1.207 175.830 174.600 0.038 0.000 1.336 169 S CA -0.767 57.452 58.200 0.031 0.000 0.993 169 S CB 0.620 63.847 63.200 0.045 0.000 0.923 169 S HN 0.414 nan 8.310 nan 0.000 0.567 170 L N 0.737 121.984 121.223 0.039 0.000 2.012 170 L HA -0.089 4.255 4.340 0.007 0.000 0.210 170 L C 1.842 178.772 176.870 0.101 0.000 1.073 170 L CA 2.130 57.001 54.840 0.050 0.000 0.748 170 L CB -1.226 40.836 42.059 0.004 0.000 0.891 170 L HN 0.751 nan 8.230 nan 0.000 0.431 171 D N -0.183 120.300 120.400 0.139 0.000 2.117 171 D HA -0.163 4.482 4.640 0.007 0.000 0.197 171 D C 2.184 178.524 176.300 0.067 0.000 0.987 171 D CA 1.587 55.667 54.000 0.133 0.000 0.829 171 D CB -0.227 40.652 40.800 0.132 0.000 0.961 171 D HN 0.522 nan 8.370 nan 0.000 0.460 172 A N 0.275 123.126 122.820 0.052 0.000 1.898 172 A HA -0.166 4.158 4.320 0.007 0.000 0.216 172 A C 2.565 180.166 177.584 0.028 0.000 1.181 172 A CA 1.233 53.289 52.037 0.032 0.000 0.620 172 A CB -0.925 18.092 19.000 0.029 0.000 0.819 172 A HN 0.340 nan 8.150 nan 0.000 0.442 173 C N -1.009 118.312 119.300 0.035 0.000 2.432 173 C HA 0.020 4.485 4.460 0.007 0.000 0.277 173 C C 3.340 178.348 174.990 0.031 0.000 1.249 173 C CA 0.918 59.954 59.018 0.031 0.000 1.725 173 C CB -1.329 26.430 27.740 0.031 0.000 2.028 173 C HN 0.701 nan 8.230 nan 0.000 0.477 174 A N 0.289 123.136 122.820 0.044 0.000 1.902 174 A HA -0.158 4.166 4.320 0.007 0.000 0.217 174 A C 2.101 179.683 177.584 -0.003 0.000 1.181 174 A CA 1.592 53.652 52.037 0.039 0.000 0.623 174 A CB -0.473 18.573 19.000 0.078 0.000 0.818 174 A HN 0.562 nan 8.150 nan 0.000 0.443 175 E N -0.415 119.778 120.200 -0.012 0.000 2.077 175 E HA -0.184 4.171 4.350 0.007 0.000 0.193 175 E C 1.989 178.575 176.600 -0.023 0.000 0.989 175 E CA 1.255 57.632 56.400 -0.038 0.000 0.800 175 E CB -0.569 29.112 29.700 -0.031 0.000 0.746 175 E HN 0.523 nan 8.360 nan 0.000 0.452 176 L N 0.676 121.897 121.223 -0.004 0.000 2.012 176 L HA -0.072 4.272 4.340 0.007 0.000 0.210 176 L C 2.187 179.057 176.870 0.001 0.000 1.073 176 L CA 2.453 57.295 54.840 0.004 0.000 0.748 176 L CB -1.044 41.025 42.059 0.016 0.000 0.891 176 L HN 0.139 nan 8.230 nan 0.000 0.431 177 G N -0.834 107.968 108.800 0.003 0.000 2.446 177 G HA2 -0.279 3.686 3.960 0.007 0.000 0.217 177 G HA3 -0.279 3.686 3.960 0.007 0.000 0.217 177 G C 1.752 176.646 174.900 -0.010 0.000 1.168 177 G CA 0.911 46.013 45.100 0.003 0.000 0.771 177 G HN 0.423 nan 8.290 nan 0.000 0.551 178 R N 0.119 120.605 120.500 -0.023 0.000 2.092 178 R HA 0.041 4.385 4.340 0.007 0.000 0.231 178 R C 2.539 178.816 176.300 -0.038 0.000 1.119 178 R CA 1.222 57.299 56.100 -0.038 0.000 0.970 178 R CB -0.246 30.008 30.300 -0.077 0.000 0.864 178 R HN 0.310 nan 8.270 nan 0.000 0.440 179 K N 1.389 121.768 120.400 -0.034 0.000 2.026 179 K HA -0.137 4.188 4.320 0.007 0.000 0.208 179 K C 2.038 178.623 176.600 -0.024 0.000 1.048 179 K CA 1.314 57.584 56.287 -0.027 0.000 0.929 179 K CB -0.101 32.388 32.500 -0.019 0.000 0.713 179 K HN 0.128 nan 8.250 nan 0.000 0.439 180 L N 1.120 122.332 121.223 -0.019 0.000 2.079 180 L HA -0.211 4.134 4.340 0.007 0.000 0.210 180 L C 2.399 179.241 176.870 -0.048 0.000 1.081 180 L CA 1.473 56.300 54.840 -0.022 0.000 0.752 180 L CB -0.716 41.340 42.059 -0.005 0.000 0.896 180 L HN 0.342 nan 8.230 nan 0.000 0.433 181 N N 0.450 119.124 118.700 -0.043 0.000 2.205 181 N HA -0.205 4.539 4.740 0.007 0.000 0.186 181 N C 1.506 176.966 175.510 -0.083 0.000 1.015 181 N CA 1.266 54.281 53.050 -0.058 0.000 0.862 181 N CB -0.072 38.395 38.487 -0.034 0.000 0.986 181 N HN 0.220 nan 8.380 nan 0.000 0.429 182 N N -0.008 118.654 118.700 -0.063 0.000 2.515 182 N HA 0.004 4.748 4.740 0.007 0.000 0.185 182 N C 0.172 175.628 175.510 -0.090 0.000 1.109 182 N CA 0.521 53.536 53.050 -0.059 0.000 0.903 182 N CB 0.262 38.734 38.487 -0.025 0.000 0.969 182 N HN 0.573 nan 8.380 nan 0.000 0.450 183 Q N -0.854 118.874 119.800 -0.120 0.000 2.139 183 Q HA 0.286 4.630 4.340 0.007 0.000 0.219 183 Q C 0.288 176.177 176.000 -0.185 0.000 0.805 183 Q CA -0.281 55.474 55.803 -0.080 0.000 1.024 183 Q CB 1.605 30.341 28.738 -0.004 0.000 1.163 183 Q HN 0.041 nan 8.270 nan 0.000 0.485 184 G N 0.361 108.934 108.800 -0.378 0.000 2.461 184 G HA2 0.556 4.520 3.960 0.007 0.000 0.323 184 G HA3 0.556 4.520 3.960 0.007 0.000 0.323 184 G C -1.106 173.468 174.900 -0.543 0.000 1.229 184 G CA -0.218 44.699 45.100 -0.305 0.000 0.941 184 G HN 0.150 nan 8.290 nan 0.000 0.477 185 H N 0.695 119.741 119.070 -0.039 0.000 2.782 185 H HA 0.518 5.078 4.556 0.007 0.000 0.347 185 H C -0.910 174.385 175.328 -0.055 0.000 1.038 185 H CA -0.553 55.461 56.048 -0.058 0.000 1.255 185 H CB 2.243 31.963 29.762 -0.070 0.000 1.623 185 H HN 0.438 nan 8.280 nan 0.000 0.525 186 S N 2.806 118.517 115.700 0.020 0.000 2.570 186 S HA 0.642 5.116 4.470 0.007 0.000 0.286 186 S C -0.441 174.123 174.600 -0.060 0.000 1.099 186 S CA -0.719 57.474 58.200 -0.011 0.000 0.913 186 S CB 2.378 65.562 63.200 -0.026 0.000 1.085 186 S HN 0.589 nan 8.310 nan 0.000 0.480 187 I N 0.825 121.350 120.570 -0.076 0.000 2.841 187 I HA 0.723 4.897 4.170 0.007 0.000 0.298 187 I C -0.788 175.211 176.117 -0.196 0.000 1.304 187 I CA -0.331 60.868 61.300 -0.167 0.000 1.019 187 I CB 1.991 39.862 38.000 -0.215 0.000 1.282 187 I HN 0.819 nan 8.210 nan 0.000 0.432 188 G N 5.847 114.481 108.800 -0.278 0.000 2.563 188 G HA2 0.718 4.682 3.960 0.007 0.000 0.302 188 G HA3 0.718 4.682 3.960 0.007 0.000 0.302 188 G C -1.568 173.096 174.900 -0.394 0.000 1.301 188 G CA -0.591 44.328 45.100 -0.302 0.000 0.965 188 G HN 0.689 nan 8.290 nan 0.000 0.480 189 I N -1.392 118.912 120.570 -0.442 0.000 2.892 189 I HA 0.958 5.132 4.170 0.007 0.000 0.306 189 I C -0.184 175.802 176.117 -0.220 0.000 1.078 189 I CA -1.605 59.507 61.300 -0.312 0.000 1.032 189 I CB 2.357 40.216 38.000 -0.234 0.000 1.229 189 I HN 0.787 nan 8.210 nan 0.000 0.435 190 A N 4.590 127.349 122.820 -0.102 0.000 2.414 190 A HA 0.784 5.109 4.320 0.007 0.000 0.306 190 A C -0.123 177.437 177.584 -0.040 0.000 1.054 190 A CA -0.618 51.381 52.037 -0.063 0.000 0.724 190 A CB 1.314 20.287 19.000 -0.045 0.000 1.267 190 A HN 0.925 nan 8.150 nan 0.000 0.418 191 L N 1.406 122.592 121.223 -0.061 0.000 2.590 191 L HA 0.399 4.744 4.340 0.007 0.000 0.227 191 L C 1.051 177.890 176.870 -0.053 0.000 1.099 191 L CA 0.709 55.493 54.840 -0.094 0.000 0.872 191 L CB 0.504 42.441 42.059 -0.204 0.000 1.088 191 L HN 0.826 nan 8.230 nan 0.000 0.479 192 G N -0.289 108.494 108.800 -0.028 0.000 2.768 192 G HA2 0.596 4.561 3.960 0.007 0.000 0.297 192 G HA3 0.596 4.561 3.960 0.007 0.000 0.297 192 G C -1.155 173.748 174.900 0.006 0.000 1.430 192 G CA -0.134 44.961 45.100 -0.009 0.000 1.030 192 G HN -0.006 nan 8.290 nan 0.000 0.553 193 A N 0.249 123.079 122.820 0.017 0.000 2.406 193 A HA 0.561 4.885 4.320 0.007 0.000 0.243 193 A C 1.486 179.099 177.584 0.048 0.000 1.082 193 A CA 0.329 52.385 52.037 0.032 0.000 0.786 193 A CB -0.350 18.672 19.000 0.038 0.000 1.029 193 A HN 2.223 nan 8.150 nan 0.000 0.495 207 A N 0.628 123.461 122.820 0.023 0.000 2.325 207 A HA 0.421 4.745 4.320 0.007 0.000 0.260 207 A C -0.599 177.001 177.584 0.026 0.000 1.133 207 A CA -0.214 51.837 52.037 0.023 0.000 0.801 207 A CB 0.032 19.047 19.000 0.025 0.000 1.092 207 A HN 0.683 nan 8.150 nan 0.000 0.504 208 D N 1.375 121.792 120.400 0.027 0.000 2.458 208 D HA 0.120 4.765 4.640 0.007 0.000 0.243 208 D C 0.076 176.406 176.300 0.049 0.000 1.146 208 D CA 0.714 54.732 54.000 0.031 0.000 0.877 208 D CB -0.041 40.777 40.800 0.030 0.000 1.176 208 D HN 0.441 nan 8.370 nan 0.000 0.461 209 N N 1.070 119.805 118.700 0.058 0.000 2.716 209 N HA -0.264 4.480 4.740 0.007 0.000 0.250 209 N C -0.302 175.292 175.510 0.140 0.000 1.033 209 N CA 0.885 54.004 53.050 0.114 0.000 0.727 209 N CB -0.840 37.731 38.487 0.139 0.000 0.950 209 N HN 0.688 nan 8.380 nan 0.000 0.541 210 E N 0.356 120.613 120.200 0.095 0.000 2.212 210 E HA 0.533 4.887 4.350 0.007 0.000 0.268 210 E C -0.087 176.569 176.600 0.094 0.000 0.902 210 E CA -0.791 55.668 56.400 0.098 0.000 0.779 210 E CB 1.108 30.844 29.700 0.061 0.000 1.172 210 E HN 0.295 nan 8.360 nan 0.000 0.409 211 M N 1.518 121.198 119.600 0.133 0.000 2.528 211 M HA 0.540 5.025 4.480 0.007 0.000 0.321 211 M C -0.602 175.768 176.300 0.117 0.000 1.153 211 M CA -1.027 54.348 55.300 0.124 0.000 0.951 211 M CB 1.924 34.657 32.600 0.222 0.000 1.705 211 M HN 0.223 nan 8.290 nan 0.000 0.451 212 E N 2.109 122.355 120.200 0.077 0.000 2.070 212 E HA 0.262 4.616 4.350 0.007 0.000 0.282 212 E C -1.972 174.684 176.600 0.093 0.000 1.104 212 E CA -0.111 56.331 56.400 0.069 0.000 0.876 212 E CB 0.303 30.013 29.700 0.017 0.000 1.055 212 E HN 0.540 nan 8.360 nan 0.000 0.401 213 F N 4.183 124.120 119.950 -0.023 0.000 2.411 213 F HA 0.460 4.991 4.527 0.007 0.000 0.355 213 F C 1.157 176.928 175.800 -0.048 0.000 1.117 213 F CA 0.376 58.356 58.000 -0.034 0.000 1.139 213 F CB 0.863 39.854 39.000 -0.015 0.000 1.120 213 F HN 0.599 nan 8.300 nan 0.000 0.493 214 G N 4.305 112.735 108.800 -0.618 0.000 2.204 214 G HA2 -0.187 3.778 3.960 0.007 0.000 0.244 214 G HA3 -0.187 3.778 3.960 0.007 0.000 0.244 214 G C -0.335 174.423 174.900 -0.236 0.000 1.062 214 G CA -0.042 44.779 45.100 -0.464 0.000 0.798 214 G HN 0.867 nan 8.290 nan 0.000 0.496 215 V N 0.132 119.925 119.914 -0.202 0.000 2.963 215 V HA 0.656 4.781 4.120 0.007 0.000 0.306 215 V C 1.309 177.324 176.094 -0.131 0.000 1.077 215 V CA 0.953 63.173 62.300 -0.132 0.000 1.124 215 V CB 1.382 33.139 31.823 -0.110 0.000 0.987 215 V HN 1.105 nan 8.190 nan 0.000 0.487 216 G N 3.754 112.491 108.800 -0.104 0.000 2.461 216 G HA2 0.454 4.419 3.960 0.007 0.000 0.329 216 G HA3 0.454 4.419 3.960 0.007 0.000 0.329 216 G C 0.549 175.341 174.900 -0.179 0.000 1.170 216 G CA -0.253 44.786 45.100 -0.103 0.000 0.935 216 G HN 1.107 nan 8.290 nan 0.000 0.492 217 I N -2.387 118.015 120.570 -0.281 0.000 3.444 217 I HA 0.184 4.358 4.170 0.007 0.000 0.287 217 I C 0.820 176.512 176.117 -0.709 0.000 1.302 217 I CA 0.409 61.472 61.300 -0.394 0.000 1.368 217 I CB -0.267 37.536 38.000 -0.328 0.000 1.048 217 I HN 0.465 nan 8.210 nan 0.000 0.487 218 H N 1.214 119.973 119.070 -0.518 0.000 2.528 218 H HA 0.431 4.992 4.556 0.007 0.000 0.282 218 H C 1.350 176.322 175.328 -0.595 0.000 1.097 218 H CA 0.227 55.629 56.048 -1.077 0.000 1.121 218 H CB 0.826 30.144 29.762 -0.739 0.000 1.590 218 H HN 0.480 nan 8.280 nan 0.000 0.553 219 G N 1.229 109.886 108.800 -0.238 0.000 2.137 219 G HA2 -0.296 3.668 3.960 0.007 0.000 0.237 219 G HA3 -0.296 3.668 3.960 0.007 0.000 0.237 219 G C -0.246 174.644 174.900 -0.017 0.000 1.002 219 G CA -0.227 44.830 45.100 -0.072 0.000 0.702 219 G HN 0.403 nan 8.290 nan 0.000 0.515 220 E N 0.980 121.168 120.200 -0.019 0.000 2.383 220 E HA 0.456 4.810 4.350 0.007 0.000 0.264 220 E C -1.854 174.716 176.600 -0.051 0.000 1.050 220 E CA -1.290 55.085 56.400 -0.041 0.000 0.896 220 E CB 0.459 30.137 29.700 -0.037 0.000 0.982 220 E HN 0.251 nan 8.360 nan 0.000 0.424 221 P HA 0.038 nan 4.420 nan 0.000 0.269 221 P C 0.009 177.281 177.300 -0.046 0.000 1.217 221 P CA 0.116 63.192 63.100 -0.040 0.000 0.783 221 P CB 0.638 32.315 31.700 -0.038 0.000 0.898 222 G N 0.330 109.110 108.800 -0.032 0.000 2.606 222 G HA2 0.275 4.239 3.960 0.007 0.000 0.262 222 G HA3 0.275 4.239 3.960 0.007 0.000 0.262 222 G C 1.010 175.907 174.900 -0.005 0.000 1.394 222 G CA -0.738 44.337 45.100 -0.041 0.000 1.044 222 G HN 0.382 nan 8.290 nan 0.000 0.553 223 I N 0.315 120.901 120.570 0.025 0.000 2.127 223 I HA -0.026 4.149 4.170 0.007 0.000 0.241 223 I C 0.925 177.091 176.117 0.082 0.000 1.075 223 I CA 2.009 63.355 61.300 0.076 0.000 1.334 223 I CB -0.299 37.813 38.000 0.188 0.000 1.040 223 I HN 0.681 nan 8.210 nan 0.000 0.405 224 D N -1.811 118.661 120.400 0.121 0.000 2.851 224 D HA 0.317 4.961 4.640 0.007 0.000 0.339 224 D C -0.535 175.822 176.300 0.094 0.000 1.347 224 D CA -0.865 53.182 54.000 0.079 0.000 0.888 224 D CB 0.636 41.468 40.800 0.054 0.000 1.431 224 D HN -0.129 nan 8.370 nan 0.000 0.509 225 R N -0.468 120.069 120.500 0.062 0.000 2.407 225 R HA 0.813 5.157 4.340 0.007 0.000 0.303 225 R C -0.089 176.238 176.300 0.046 0.000 0.981 225 R CA -0.831 55.307 56.100 0.063 0.000 0.905 225 R CB 1.809 32.135 30.300 0.044 0.000 1.099 225 R HN 0.599 nan 8.270 nan 0.000 0.459 226 R N 1.226 121.757 120.500 0.052 0.000 2.752 226 R HA 0.538 4.882 4.340 0.007 0.000 0.271 226 R C -3.116 173.211 176.300 0.044 0.000 1.026 226 R CA -2.308 53.799 56.100 0.012 0.000 0.901 226 R CB 0.984 31.245 30.300 -0.066 0.000 1.243 226 R HN 0.264 nan 8.270 nan 0.000 0.463 227 P HA 0.066 nan 4.420 nan 0.000 0.271 227 P C -1.298 176.068 177.300 0.110 0.000 1.218 227 P CA -0.140 62.997 63.100 0.063 0.000 0.780 227 P CB 0.263 31.975 31.700 0.020 0.000 0.901 228 F N 2.347 122.308 119.950 0.020 0.000 2.405 228 F HA 0.267 4.799 4.527 0.007 0.000 0.355 228 F C 0.967 176.784 175.800 0.030 0.000 1.121 228 F CA 0.528 58.550 58.000 0.037 0.000 1.112 228 F CB 0.871 39.905 39.000 0.056 0.000 1.126 228 F HN 0.200 nan 8.300 nan 0.000 0.481 229 S N 2.047 117.497 115.700 -0.416 0.000 2.566 229 S HA 0.179 4.653 4.470 0.007 0.000 0.234 229 S C -0.154 174.235 174.600 -0.352 0.000 1.075 229 S CA 0.448 58.493 58.200 -0.259 0.000 0.926 229 S CB 0.135 63.226 63.200 -0.183 0.000 0.811 229 S HN 0.703 nan 8.310 nan 0.000 0.518 230 S N -0.329 114.974 115.700 -0.660 0.000 2.595 230 S HA 0.470 4.945 4.470 0.007 0.000 0.270 230 S C 0.031 174.307 174.600 -0.539 0.000 1.145 230 S CA -0.727 57.208 58.200 -0.442 0.000 0.825 230 S CB 0.851 63.945 63.200 -0.177 0.000 1.107 230 S HN 0.018 nan 8.310 nan 0.000 0.461 231 L N 1.264 122.422 121.223 -0.108 0.000 2.046 231 L HA 0.042 4.386 4.340 0.007 0.000 0.208 231 L C 1.783 178.675 176.870 0.036 0.000 1.077 231 L CA 2.211 57.112 54.840 0.103 0.000 0.747 231 L CB -0.808 41.357 42.059 0.177 0.000 0.896 231 L HN 0.840 nan 8.230 nan 0.000 0.432 232 D N -0.923 119.466 120.400 -0.017 0.000 2.117 232 D HA -0.205 4.439 4.640 0.007 0.000 0.197 232 D C 2.218 178.502 176.300 -0.028 0.000 0.987 232 D CA 1.245 55.234 54.000 -0.018 0.000 0.829 232 D CB -0.095 40.685 40.800 -0.033 0.000 0.961 232 D HN 0.484 nan 8.370 nan 0.000 0.460 233 Q N -0.226 119.524 119.800 -0.083 0.000 2.119 233 Q HA -0.070 4.274 4.340 0.007 0.000 0.201 233 Q C 2.107 178.078 176.000 -0.050 0.000 0.972 233 Q CA 1.340 57.091 55.803 -0.087 0.000 0.847 233 Q CB -0.021 28.633 28.738 -0.141 0.000 0.903 233 Q HN 0.214 nan 8.270 nan 0.000 0.433 234 T N 0.333 114.855 114.554 -0.054 0.000 2.708 234 T HA -0.122 4.233 4.350 0.007 0.000 0.266 234 T C 1.988 176.830 174.700 0.236 0.000 1.037 234 T CA 1.325 63.489 62.100 0.107 0.000 1.146 234 T CB -0.239 68.766 68.868 0.227 0.000 0.865 234 T HN 0.052 nan 8.240 nan 0.000 0.435 235 V N 2.108 122.166 119.914 0.241 0.000 2.343 235 V HA -0.180 3.944 4.120 0.007 0.000 0.247 235 V C 2.388 178.607 176.094 0.207 0.000 1.051 235 V CA 1.677 64.132 62.300 0.258 0.000 1.036 235 V CB -0.619 31.308 31.823 0.175 0.000 0.654 235 V HN 0.415 nan 8.190 nan 0.000 0.451 236 D N 0.436 120.911 120.400 0.125 0.000 2.104 236 D HA -0.209 4.436 4.640 0.007 0.000 0.194 236 D C 2.233 178.643 176.300 0.184 0.000 0.994 236 D CA 1.910 55.981 54.000 0.118 0.000 0.830 236 D CB -0.234 40.590 40.800 0.041 0.000 0.959 236 D HN 0.804 nan 8.370 nan 0.000 0.452 237 E N 0.019 120.306 120.200 0.146 0.000 2.158 237 E HA -0.080 4.274 4.350 0.007 0.000 0.191 237 E C 2.138 178.933 176.600 0.325 0.000 0.982 237 E CA 0.410 56.893 56.400 0.137 0.000 0.823 237 E CB -0.318 29.344 29.700 -0.064 0.000 0.766 237 E HN 0.217 nan 8.360 nan 0.000 0.468 238 M N 0.338 120.171 119.600 0.388 0.000 2.086 238 M HA -0.079 4.405 4.480 0.007 0.000 0.261 238 M C 2.182 178.610 176.300 0.214 0.000 1.067 238 M CA 1.664 57.147 55.300 0.306 0.000 1.116 238 M CB -0.361 32.375 32.600 0.226 0.000 1.348 238 M HN 0.145 nan 8.290 nan 0.000 0.407 239 F N 1.614 121.623 119.950 0.099 0.000 2.102 239 F HA -0.250 4.282 4.527 0.007 0.000 0.298 239 F C 1.904 177.722 175.800 0.031 0.000 1.105 239 F CA 1.785 59.814 58.000 0.048 0.000 1.239 239 F CB -0.307 38.713 39.000 0.032 0.000 0.991 239 F HN 0.135 nan 8.300 nan 0.000 0.474 240 D N -0.446 120.028 120.400 0.122 0.000 2.149 240 D HA -0.156 4.488 4.640 0.007 0.000 0.198 240 D C 2.257 178.524 176.300 -0.055 0.000 0.990 240 D CA 1.914 55.917 54.000 0.005 0.000 0.839 240 D CB -0.685 40.163 40.800 0.079 0.000 0.948 240 D HN 0.313 nan 8.370 nan 0.000 0.460 241 T N 1.040 115.609 114.554 0.025 0.000 2.857 241 T HA 0.006 4.361 4.350 0.007 0.000 0.266 241 T C 2.229 176.881 174.700 -0.079 0.000 1.048 241 T CA 0.219 62.336 62.100 0.028 0.000 1.139 241 T CB -0.112 68.853 68.868 0.162 0.000 0.874 241 T HN 0.127 nan 8.240 nan 0.000 0.455 242 L N 0.569 121.706 121.223 -0.144 0.000 2.043 242 L HA -0.111 4.233 4.340 0.007 0.000 0.212 242 L C 2.443 179.133 176.870 -0.302 0.000 1.075 242 L CA 1.354 56.064 54.840 -0.216 0.000 0.752 242 L CB -0.645 41.256 42.059 -0.262 0.000 0.891 242 L HN 0.290 nan 8.230 nan 0.000 0.432 243 L N -1.343 119.663 121.223 -0.361 0.000 2.044 243 L HA -0.151 4.193 4.340 0.007 0.000 0.205 243 L C 2.522 179.285 176.870 -0.177 0.000 1.075 243 L CA 0.737 55.389 54.840 -0.312 0.000 0.747 243 L CB -0.579 41.279 42.059 -0.336 0.000 0.903 243 L HN 0.037 nan 8.230 nan 0.000 0.435 244 V N 0.123 119.962 119.914 -0.124 0.000 2.358 244 V HA -0.211 3.913 4.120 0.007 0.000 0.246 244 V C 1.444 177.508 176.094 -0.050 0.000 1.047 244 V CA 1.632 63.893 62.300 -0.065 0.000 1.035 244 V CB -0.563 31.240 31.823 -0.035 0.000 0.658 244 V HN 0.470 nan 8.190 nan 0.000 0.452 245 N N 0.398 119.062 118.700 -0.060 0.000 2.268 245 N HA 0.104 4.849 4.740 0.007 0.000 0.204 245 N C 1.535 177.023 175.510 -0.036 0.000 1.124 245 N CA 0.732 53.753 53.050 -0.049 0.000 0.838 245 N CB 0.409 38.856 38.487 -0.067 0.000 0.994 245 N HN 0.426 nan 8.380 nan 0.000 0.489 246 G N -0.387 108.380 108.800 -0.054 0.000 2.408 246 G HA2 -0.150 3.815 3.960 0.007 0.000 0.217 246 G HA3 -0.150 3.815 3.960 0.007 0.000 0.217 246 G C 0.732 175.694 174.900 0.103 0.000 1.150 246 G CA 0.224 45.307 45.100 -0.029 0.000 0.776 246 G HN 0.342 nan 8.290 nan 0.000 0.542 247 S N -0.377 115.369 115.700 0.076 0.000 2.531 247 S HA 0.459 4.934 4.470 0.007 0.000 0.279 247 S C -1.269 173.459 174.600 0.213 0.000 1.305 247 S CA -0.519 57.759 58.200 0.129 0.000 1.058 247 S CB 0.452 63.707 63.200 0.092 0.000 0.899 247 S HN 0.296 nan 8.310 nan 0.000 0.493 248 Y N 4.920 125.244 120.300 0.039 0.000 2.348 248 Y HA 0.352 4.906 4.550 0.008 0.000 0.321 248 Y C -1.056 174.852 175.900 0.014 0.000 1.163 248 Y CA -1.106 56.980 58.100 -0.024 0.000 1.070 248 Y CB 0.756 39.193 38.460 -0.038 0.000 1.250 248 Y HN 0.944 nan 8.280 nan 0.000 0.425 249 H N 5.081 123.961 119.070 -0.316 0.000 2.466 249 H HA 0.938 5.499 4.556 0.007 0.000 0.338 249 H C -0.592 174.393 175.328 -0.570 0.000 1.091 249 H CA -0.798 55.034 56.048 -0.360 0.000 1.207 249 H CB 1.522 31.191 29.762 -0.154 0.000 1.466 249 H HN 0.666 nan 8.280 nan 0.000 0.493 250 R N 1.707 121.954 120.500 -0.421 0.000 2.712 250 R HA 0.364 4.709 4.340 0.007 0.000 0.272 250 R C -1.787 174.420 176.300 -0.156 0.000 1.032 250 R CA -0.703 55.183 56.100 -0.357 0.000 0.874 250 R CB 0.178 30.121 30.300 -0.594 0.000 1.256 250 R HN 0.638 nan 8.270 nan 0.000 0.468 251 T N 2.170 116.673 114.554 -0.084 0.000 2.799 251 T HA 0.593 4.947 4.350 0.007 0.000 0.286 251 T C -0.065 174.631 174.700 -0.007 0.000 0.973 251 T CA -0.478 61.607 62.100 -0.025 0.000 1.035 251 T CB 0.548 69.414 68.868 -0.004 0.000 0.932 251 T HN 0.304 nan 8.240 nan 0.000 0.469 252 L N 2.798 124.040 121.223 0.033 0.000 2.362 252 L HA 0.610 4.954 4.340 0.007 0.000 0.271 252 L C 0.265 177.221 176.870 0.144 0.000 1.002 252 L CA -1.058 53.822 54.840 0.066 0.000 0.818 252 L CB 2.212 44.310 42.059 0.064 0.000 1.298 252 L HN 0.372 nan 8.230 nan 0.000 0.420 253 R N 1.876 122.456 120.500 0.133 0.000 2.312 253 R HA 0.609 4.953 4.340 0.007 0.000 0.311 253 R C -1.225 175.305 176.300 0.383 0.000 1.004 253 R CA -0.346 55.866 56.100 0.187 0.000 0.902 253 R CB 1.151 31.453 30.300 0.002 0.000 1.073 253 R HN 0.489 nan 8.270 nan 0.000 0.457 254 F N 0.648 120.799 119.950 0.336 0.000 2.588 254 F HA 0.471 5.002 4.527 0.007 0.000 0.314 254 F C -1.222 174.881 175.800 0.504 0.000 1.069 254 F CA -1.424 56.825 58.000 0.414 0.000 0.931 254 F CB 0.986 40.114 39.000 0.215 0.000 1.260 254 F HN 0.460 nan 8.300 nan 0.000 0.465 255 W N 4.830 126.242 121.300 0.186 0.000 2.388 255 W HA 0.190 4.855 4.660 0.007 0.000 0.308 255 W C -0.847 175.530 176.519 -0.235 0.000 1.263 255 W CA -0.082 57.059 57.345 -0.341 0.000 1.286 255 W CB 1.060 30.272 29.460 -0.413 0.000 1.294 255 W HN 0.652 nan 8.180 nan 0.000 0.493 256 D N 6.583 126.348 120.400 -1.058 0.000 2.411 256 D HA -0.055 4.589 4.640 0.007 0.000 0.225 256 D C 0.721 176.446 176.300 -0.958 0.000 1.156 256 D CA -0.289 53.240 54.000 -0.785 0.000 0.874 256 D CB 0.381 40.740 40.800 -0.735 0.000 1.034 256 D HN 0.486 nan 8.370 nan 0.000 0.502 257 Y N 2.371 122.440 120.300 -0.385 0.000 2.561 257 Y HA 0.051 4.606 4.550 0.007 0.000 0.291 257 Y C 1.893 177.774 175.900 -0.032 0.000 1.141 257 Y CA 0.352 58.384 58.100 -0.114 0.000 1.303 257 Y CB -0.278 38.357 38.460 0.292 0.000 1.015 257 Y HN 0.293 nan 8.280 nan 0.000 0.547 258 Q N 0.719 120.257 119.800 -0.437 0.000 2.062 258 Q HA -0.103 4.242 4.340 0.007 0.000 0.196 258 Q C 2.155 178.050 176.000 -0.175 0.000 0.967 258 Q CA 1.821 57.480 55.803 -0.240 0.000 0.832 258 Q CB -0.015 28.535 28.738 -0.315 0.000 0.899 258 Q HN 0.645 nan 8.270 nan 0.000 0.442 259 Q N -1.319 118.298 119.800 -0.305 0.000 2.331 259 Q HA 0.114 4.459 4.340 0.007 0.000 0.203 259 Q C 0.367 176.154 176.000 -0.355 0.000 0.944 259 Q CA 0.549 56.177 55.803 -0.292 0.000 0.892 259 Q CB 0.515 29.050 28.738 -0.338 0.000 0.983 259 Q HN 0.513 nan 8.270 nan 0.000 0.482 260 G N 2.208 110.658 108.800 -0.585 0.000 2.298 260 G HA2 -0.252 3.712 3.960 0.007 0.000 0.287 260 G HA3 -0.252 3.712 3.960 0.007 0.000 0.287 260 G C -0.108 174.137 174.900 -1.092 0.000 1.075 260 G CA 0.466 45.055 45.100 -0.852 0.000 0.960 260 G HN 0.419 nan 8.290 nan 0.000 0.502 261 S N -1.843 112.884 115.700 -1.622 0.000 2.588 261 S HA 0.679 5.153 4.470 0.007 0.000 0.269 261 S C -0.513 173.300 174.600 -1.311 0.000 1.157 261 S CA -1.147 56.313 58.200 -1.233 0.000 0.824 261 S CB 1.065 63.944 63.200 -0.535 0.000 1.126 261 S HN 0.736 nan 8.310 nan 0.000 0.464 262 W N 1.120 122.158 121.300 -0.437 0.000 2.253 262 W HA 0.540 5.204 4.660 0.007 0.000 0.322 262 W C 0.509 176.806 176.519 -0.369 0.000 1.342 262 W CA 0.263 57.456 57.345 -0.253 0.000 1.218 262 W CB 0.685 30.145 29.460 -0.000 0.000 1.205 262 W HN 0.716 nan 8.180 nan 0.000 0.551 263 Q N 2.972 122.596 119.800 -0.293 0.000 2.325 263 Q HA 0.226 4.570 4.340 0.007 0.000 0.270 263 Q C -0.739 175.190 176.000 -0.118 0.000 1.020 263 Q CA -0.488 55.097 55.803 -0.364 0.000 0.785 263 Q CB 1.132 29.419 28.738 -0.752 0.000 1.259 263 Q HN 0.431 nan 8.270 nan 0.000 0.452 264 E N 2.217 122.428 120.200 0.018 0.000 2.338 264 E HA 0.191 4.545 4.350 0.007 0.000 0.272 264 E C -0.766 175.926 176.600 0.154 0.000 1.029 264 E CA -0.074 56.381 56.400 0.092 0.000 0.872 264 E CB 0.999 30.728 29.700 0.049 0.000 1.015 264 E HN 0.436 nan 8.360 nan 0.000 0.417 265 E N 2.761 123.069 120.200 0.180 0.000 2.260 265 E HA 0.084 4.439 4.350 0.007 0.000 0.266 265 E C -1.408 175.231 176.600 0.065 0.000 0.887 265 E CA -0.510 55.978 56.400 0.146 0.000 0.777 265 E CB 1.605 31.418 29.700 0.189 0.000 1.205 265 E HN 0.382 nan 8.360 nan 0.000 0.414 266 Q N 3.330 123.150 119.800 0.033 0.000 2.279 266 Q HA 0.146 4.491 4.340 0.007 0.000 0.256 266 Q C -0.995 174.997 176.000 -0.012 0.000 0.937 266 Q CA -0.055 55.749 55.803 0.002 0.000 0.933 266 Q CB 0.802 29.539 28.738 -0.002 0.000 1.189 266 Q HN 0.447 nan 8.270 nan 0.000 0.417 267 Q N 1.571 121.350 119.800 -0.035 0.000 2.416 267 Q HA 0.597 4.941 4.340 0.007 0.000 0.281 267 Q C -1.310 174.657 176.000 -0.055 0.000 1.067 267 Q CA -1.030 54.750 55.803 -0.038 0.000 0.809 267 Q CB 1.990 30.706 28.738 -0.035 0.000 1.418 267 Q HN 0.389 nan 8.270 nan 0.000 0.411 268 T N 1.441 115.981 114.554 -0.023 0.000 2.812 268 T HA 0.408 4.762 4.350 0.007 0.000 0.282 268 T C -0.719 173.999 174.700 0.029 0.000 0.990 268 T CA -0.864 61.238 62.100 0.003 0.000 0.960 268 T CB 1.246 70.129 68.868 0.026 0.000 0.948 268 T HN 0.359 nan 8.240 nan 0.000 0.438 269 K N 2.786 123.228 120.400 0.070 0.000 2.205 269 K HA 0.378 4.702 4.320 0.007 0.000 0.279 269 K C 0.079 176.756 176.600 0.129 0.000 1.027 269 K CA -1.006 55.346 56.287 0.108 0.000 0.932 269 K CB 0.748 33.343 32.500 0.160 0.000 1.032 269 K HN 0.366 nan 8.250 nan 0.000 0.466 270 Q N 2.727 122.598 119.800 0.118 0.000 2.230 270 Q HA 0.306 4.650 4.340 0.007 0.000 0.248 270 Q C -2.199 173.867 176.000 0.110 0.000 0.915 270 Q CA -2.268 53.590 55.803 0.092 0.000 0.900 270 Q CB 0.695 29.467 28.738 0.057 0.000 1.229 270 Q HN 0.441 nan 8.270 nan 0.000 0.439 271 P HA 0.120 nan 4.420 nan 0.000 0.274 271 P C -0.220 176.992 177.300 -0.147 0.000 1.237 271 P CA -0.317 62.710 63.100 -0.121 0.000 0.793 271 P CB 0.693 32.324 31.700 -0.115 0.000 0.977 272 L N 1.326 122.365 121.223 -0.308 0.000 2.485 272 L HA 0.086 4.430 4.340 0.007 0.000 0.275 272 L C 1.274 178.075 176.870 -0.116 0.000 1.207 272 L CA 0.638 55.371 54.840 -0.178 0.000 0.855 272 L CB -0.393 41.534 42.059 -0.219 0.000 1.114 272 L HN 0.509 nan 8.230 nan 0.000 0.485 273 Q N 1.338 121.105 119.800 -0.054 0.000 2.501 273 Q HA 0.376 4.720 4.340 0.007 0.000 0.288 273 Q C -0.826 175.169 176.000 -0.008 0.000 1.051 273 Q CA -0.933 54.850 55.803 -0.032 0.000 0.788 273 Q CB 1.596 30.320 28.738 -0.024 0.000 1.469 273 Q HN 0.445 nan 8.270 nan 0.000 0.416 274 S N -0.599 115.102 115.700 0.001 0.000 2.642 274 S HA 0.263 4.737 4.470 0.007 0.000 0.308 274 S C 1.139 175.743 174.600 0.006 0.000 1.255 274 S CA 1.954 60.160 58.200 0.010 0.000 1.057 274 S CB -0.679 62.527 63.200 0.009 0.000 0.785 274 S HN 1.253 nan 8.310 nan 0.000 0.500 275 G N 4.259 113.063 108.800 0.007 0.000 2.254 275 G HA2 -0.189 3.775 3.960 0.007 0.000 0.225 275 G HA3 -0.189 3.775 3.960 0.007 0.000 0.225 275 G C -0.254 174.649 174.900 0.005 0.000 1.003 275 G CA 0.076 45.179 45.100 0.005 0.000 0.622 275 G HN 0.701 nan 8.290 nan 0.000 0.507 276 D N 1.387 121.791 120.400 0.006 0.000 2.414 276 D HA 0.488 5.133 4.640 0.007 0.000 0.242 276 D C 0.972 177.275 176.300 0.006 0.000 1.129 276 D CA 0.307 54.311 54.000 0.007 0.000 0.885 276 D CB 0.518 41.322 40.800 0.008 0.000 1.198 276 D HN 0.495 nan 8.370 nan 0.000 0.437 277 R N 0.596 121.097 120.500 0.001 0.000 2.460 277 R HA 0.631 4.975 4.340 0.007 0.000 0.303 277 R C -0.404 175.886 176.300 -0.016 0.000 0.968 277 R CA -0.993 55.102 56.100 -0.008 0.000 0.889 277 R CB 1.645 31.938 30.300 -0.011 0.000 1.123 277 R HN 0.268 nan 8.270 nan 0.000 0.455 278 V N -0.175 119.722 119.914 -0.028 0.000 2.962 278 V HA 0.629 4.754 4.120 0.007 0.000 0.313 278 V C -0.351 175.682 176.094 -0.102 0.000 1.099 278 V CA -1.095 61.179 62.300 -0.042 0.000 0.971 278 V CB 1.966 33.787 31.823 -0.003 0.000 1.028 278 V HN 0.642 nan 8.190 nan 0.000 0.430 279 I N 2.876 123.345 120.570 -0.167 0.000 2.353 279 I HA 0.727 4.901 4.170 0.007 0.000 0.293 279 I C 0.558 176.575 176.117 -0.166 0.000 0.992 279 I CA -0.445 60.679 61.300 -0.292 0.000 1.268 279 I CB 1.674 39.329 38.000 -0.575 0.000 1.387 279 I HN 0.964 nan 8.210 nan 0.000 0.478 280 A N 7.110 129.869 122.820 -0.101 0.000 2.288 280 A HA 0.699 5.023 4.320 0.007 0.000 0.320 280 A C -1.013 176.576 177.584 0.009 0.000 1.217 280 A CA -0.456 51.595 52.037 0.024 0.000 0.840 280 A CB 1.097 20.199 19.000 0.170 0.000 1.179 280 A HN 0.582 nan 8.150 nan 0.000 0.504 281 L N 3.990 125.234 121.223 0.034 0.000 2.316 281 L HA 0.619 4.964 4.340 0.007 0.000 0.280 281 L C -1.068 175.875 176.870 0.121 0.000 1.006 281 L CA -0.254 54.616 54.840 0.049 0.000 0.836 281 L CB 1.553 43.627 42.059 0.025 0.000 1.221 281 L HN 0.348 nan 8.230 nan 0.000 0.418 282 V N 5.180 125.173 119.914 0.132 0.000 2.333 282 V HA 0.454 4.579 4.120 0.007 0.000 0.274 282 V C -0.217 175.973 176.094 0.161 0.000 1.028 282 V CA -0.493 61.899 62.300 0.154 0.000 0.851 282 V CB 1.048 32.938 31.823 0.111 0.000 1.000 282 V HN 0.856 nan 8.190 nan 0.000 0.456 283 N N 3.880 122.707 118.700 0.212 0.000 2.372 283 N HA 0.275 5.019 4.740 0.007 0.000 0.285 283 N C -0.510 175.120 175.510 0.199 0.000 1.008 283 N CA -0.499 52.682 53.050 0.219 0.000 0.880 283 N CB 1.306 39.918 38.487 0.209 0.000 1.239 283 N HN 0.579 nan 8.380 nan 0.000 0.484 284 N N 3.564 122.344 118.700 0.133 0.000 2.420 284 N HA 0.099 4.843 4.740 0.007 0.000 0.262 284 N C 0.500 176.068 175.510 0.096 0.000 1.144 284 N CA 0.091 53.204 53.050 0.106 0.000 0.952 284 N CB 0.432 38.939 38.487 0.033 0.000 1.081 284 N HN 0.651 nan 8.380 nan 0.000 0.480 285 L N 2.494 123.781 121.223 0.108 0.000 2.610 285 L HA 0.184 4.529 4.340 0.007 0.000 0.232 285 L C 1.448 178.354 176.870 0.060 0.000 1.149 285 L CA 0.674 55.556 54.840 0.070 0.000 0.872 285 L CB -0.205 41.880 42.059 0.043 0.000 0.992 285 L HN 0.897 nan 8.230 nan 0.000 0.447 286 G N -1.422 107.410 108.800 0.054 0.000 3.382 286 G HA2 -0.065 3.899 3.960 0.007 0.000 0.214 286 G HA3 -0.065 3.899 3.960 0.007 0.000 0.214 286 G C 0.521 175.439 174.900 0.029 0.000 1.025 286 G CA 0.094 45.217 45.100 0.039 0.000 0.869 286 G HN 0.205 nan 8.290 nan 0.000 0.458 287 A N 0.543 123.384 122.820 0.036 0.000 2.630 287 A HA 0.643 4.967 4.320 0.007 0.000 0.287 287 A C 0.465 178.067 177.584 0.030 0.000 1.040 287 A CA 0.920 52.973 52.037 0.027 0.000 0.971 287 A CB 0.292 19.306 19.000 0.023 0.000 1.241 287 A HN 0.392 nan 8.150 nan 0.000 0.558 288 T N 3.402 117.982 114.554 0.043 0.000 2.817 288 T HA 0.445 4.800 4.350 0.007 0.000 0.293 288 T C -2.653 172.059 174.700 0.019 0.000 0.964 288 T CA -0.740 61.387 62.100 0.045 0.000 1.085 288 T CB 0.944 69.865 68.868 0.087 0.000 0.921 288 T HN 0.126 nan 8.240 nan 0.000 0.502 289 P HA 0.059 nan 4.420 nan 0.000 0.265 289 P C 0.905 178.208 177.300 0.005 0.000 1.193 289 P CA -0.424 62.685 63.100 0.015 0.000 0.765 289 P CB 0.463 32.176 31.700 0.023 0.000 0.823 290 L N 4.081 125.310 121.223 0.010 0.000 2.042 290 L HA -0.251 4.093 4.340 0.007 0.000 0.210 290 L C 2.142 179.034 176.870 0.037 0.000 1.076 290 L CA 2.552 57.388 54.840 -0.008 0.000 0.749 290 L CB -1.441 40.635 42.059 0.027 0.000 0.893 290 L HN 0.448 nan 8.230 nan 0.000 0.432 291 S N -1.088 114.679 115.700 0.110 0.000 2.380 291 S HA -0.306 4.169 4.470 0.007 0.000 0.229 291 S C 1.802 176.471 174.600 0.115 0.000 1.043 291 S CA 1.683 59.982 58.200 0.165 0.000 1.038 291 S CB -0.939 62.323 63.200 0.103 0.000 0.872 291 S HN 0.693 nan 8.310 nan 0.000 0.456 292 E N 1.226 121.446 120.200 0.034 0.000 2.150 292 E HA 0.008 4.362 4.350 0.007 0.000 0.193 292 E C 2.085 178.623 176.600 -0.102 0.000 0.985 292 E CA 1.120 57.512 56.400 -0.014 0.000 0.814 292 E CB -0.370 29.319 29.700 -0.018 0.000 0.752 292 E HN 0.547 nan 8.360 nan 0.000 0.466 293 L N -0.181 120.950 121.223 -0.153 0.000 2.141 293 L HA -0.177 4.168 4.340 0.007 0.000 0.209 293 L C 2.105 178.866 176.870 -0.181 0.000 1.094 293 L CA 1.131 55.822 54.840 -0.248 0.000 0.763 293 L CB -0.469 41.425 42.059 -0.276 0.000 0.908 293 L HN 0.205 nan 8.230 nan 0.000 0.437 294 Y N 0.081 120.379 120.300 -0.003 0.000 2.242 294 Y HA -0.137 4.415 4.550 0.004 0.000 0.291 294 Y C 2.626 178.559 175.900 0.055 0.000 1.137 294 Y CA 0.872 59.000 58.100 0.046 0.000 1.181 294 Y CB -0.534 37.941 38.460 0.026 0.000 0.989 294 Y HN 0.150 nan 8.280 nan 0.000 0.527 295 G N -0.472 108.413 108.800 0.142 0.000 2.418 295 G HA2 -0.224 3.741 3.960 0.007 0.000 0.217 295 G HA3 -0.224 3.741 3.960 0.007 0.000 0.217 295 G C 1.748 176.658 174.900 0.017 0.000 1.158 295 G CA 1.216 46.357 45.100 0.069 0.000 0.771 295 G HN 0.244 nan 8.290 nan 0.000 0.545 296 V N -0.126 119.749 119.914 -0.066 0.000 2.287 296 V HA -0.245 3.879 4.120 0.007 0.000 0.248 296 V C 2.310 178.406 176.094 0.003 0.000 1.053 296 V CA 1.971 64.201 62.300 -0.116 0.000 1.027 296 V CB -0.684 30.904 31.823 -0.392 0.000 0.646 296 V HN 0.481 nan 8.190 nan 0.000 0.447 297 Y N 1.405 121.673 120.300 -0.054 0.000 2.224 297 Y HA -0.252 4.304 4.550 0.009 0.000 0.289 297 Y C 2.455 178.359 175.900 0.008 0.000 1.146 297 Y CA 2.002 60.099 58.100 -0.005 0.000 1.182 297 Y CB -0.433 38.048 38.460 0.034 0.000 0.983 297 Y HN 0.388 nan 8.280 nan 0.000 0.524 298 N N 0.176 118.909 118.700 0.055 0.000 2.069 298 N HA -0.241 4.503 4.740 0.007 0.000 0.191 298 N C 1.974 177.407 175.510 -0.128 0.000 1.031 298 N CA 1.660 54.691 53.050 -0.031 0.000 0.852 298 N CB -0.262 38.244 38.487 0.032 0.000 1.018 298 N HN 0.182 nan 8.380 nan 0.000 0.423 299 R N -0.059 120.380 120.500 -0.102 0.000 2.090 299 R HA 0.056 4.400 4.340 0.007 0.000 0.228 299 R C 1.975 178.152 176.300 -0.205 0.000 1.110 299 R CA 0.720 56.746 56.100 -0.124 0.000 0.973 299 R CB -0.919 29.341 30.300 -0.067 0.000 0.869 299 R HN 0.352 nan 8.270 nan 0.000 0.440 300 L N 0.109 121.203 121.223 -0.215 0.000 2.046 300 L HA -0.126 4.218 4.340 0.007 0.000 0.208 300 L C 2.143 178.789 176.870 -0.373 0.000 1.077 300 L CA 2.473 57.155 54.840 -0.263 0.000 0.747 300 L CB -1.237 40.726 42.059 -0.160 0.000 0.896 300 L HN 0.308 nan 8.230 nan 0.000 0.432 301 T N -1.907 112.374 114.554 -0.455 0.000 2.746 301 T HA -0.173 4.181 4.350 0.007 0.000 0.267 301 T C 1.753 176.289 174.700 -0.275 0.000 1.039 301 T CA 1.972 63.835 62.100 -0.394 0.000 1.142 301 T CB -0.280 68.330 68.868 -0.431 0.000 0.866 301 T HN 0.550 nan 8.240 nan 0.000 0.444 302 T N 2.147 116.549 114.554 -0.252 0.000 2.708 302 T HA -0.060 4.294 4.350 0.007 0.000 0.266 302 T C 2.180 176.723 174.700 -0.262 0.000 1.037 302 T CA 0.845 62.822 62.100 -0.204 0.000 1.146 302 T CB -0.133 68.638 68.868 -0.162 0.000 0.865 302 T HN 0.245 nan 8.240 nan 0.000 0.435 303 R N 0.641 120.895 120.500 -0.409 0.000 2.075 303 R HA 0.060 4.404 4.340 0.007 0.000 0.232 303 R C 2.750 178.660 176.300 -0.649 0.000 1.126 303 R CA 0.685 56.389 56.100 -0.659 0.000 0.963 303 R CB -1.534 28.067 30.300 -1.164 0.000 0.858 303 R HN 0.411 nan 8.270 nan 0.000 0.435 304 C N 0.962 119.956 119.300 -0.511 0.000 2.432 304 C HA -0.089 4.376 4.460 0.007 0.000 0.277 304 C C 2.861 177.802 174.990 -0.082 0.000 1.249 304 C CA 0.704 59.628 59.018 -0.157 0.000 1.725 304 C CB -0.694 26.992 27.740 -0.089 0.000 2.028 304 C HN 0.509 nan 8.230 nan 0.000 0.477 305 Q N 0.700 120.427 119.800 -0.121 0.000 2.050 305 Q HA -0.224 4.120 4.340 0.007 0.000 0.202 305 Q C 2.097 178.063 176.000 -0.057 0.000 0.980 305 Q CA 1.790 57.547 55.803 -0.076 0.000 0.840 305 Q CB -0.455 28.233 28.738 -0.084 0.000 0.898 305 Q HN 0.707 nan 8.270 nan 0.000 0.424 306 Q N -0.670 119.081 119.800 -0.081 0.000 2.226 306 Q HA -0.078 4.266 4.340 0.007 0.000 0.204 306 Q C 1.548 177.545 176.000 -0.005 0.000 0.975 306 Q CA 1.297 57.070 55.803 -0.050 0.000 0.866 306 Q CB -0.032 28.662 28.738 -0.072 0.000 0.915 306 Q HN 0.417 nan 8.270 nan 0.000 0.440 307 A N -0.417 122.419 122.820 0.026 0.000 2.275 307 A HA 0.368 4.692 4.320 0.007 0.000 0.212 307 A C 1.349 178.969 177.584 0.061 0.000 1.201 307 A CA 0.579 52.673 52.037 0.094 0.000 0.843 307 A CB -0.060 19.098 19.000 0.262 0.000 0.873 307 A HN 0.407 nan 8.150 nan 0.000 0.492 308 G N -0.822 107.995 108.800 0.029 0.000 2.143 308 G HA2 -0.211 3.753 3.960 0.007 0.000 0.248 308 G HA3 -0.211 3.753 3.960 0.007 0.000 0.248 308 G C -0.001 174.912 174.900 0.022 0.000 0.991 308 G CA 0.369 45.480 45.100 0.018 0.000 0.689 308 G HN 0.467 nan 8.290 nan 0.000 0.522 309 L N 1.131 122.375 121.223 0.036 0.000 2.292 309 L HA 0.524 4.869 4.340 0.007 0.000 0.284 309 L C 0.269 177.145 176.870 0.010 0.000 1.065 309 L CA -0.488 54.373 54.840 0.036 0.000 0.806 309 L CB 1.601 43.710 42.059 0.083 0.000 1.175 309 L HN 0.069 nan 8.230 nan 0.000 0.431 310 T N 4.274 118.830 114.554 0.003 0.000 2.770 310 T HA 0.465 4.819 4.350 0.007 0.000 0.297 310 T C 0.192 174.886 174.700 -0.010 0.000 0.997 310 T CA -0.312 61.783 62.100 -0.007 0.000 0.949 310 T CB 0.564 69.427 68.868 -0.007 0.000 0.941 310 T HN 0.283 nan 8.240 nan 0.000 0.457 311 I N 3.770 124.333 120.570 -0.011 0.000 2.363 311 I HA 0.115 4.289 4.170 0.007 0.000 0.292 311 I C 1.395 177.509 176.117 -0.005 0.000 1.075 311 I CA -0.201 61.098 61.300 -0.002 0.000 1.333 311 I CB 0.807 38.822 38.000 0.024 0.000 1.415 311 I HN 0.629 nan 8.210 nan 0.000 0.502 312 E N 5.663 125.837 120.200 -0.043 0.000 2.166 312 E HA 0.153 4.507 4.350 0.007 0.000 0.192 312 E C 0.389 176.939 176.600 -0.082 0.000 0.967 312 E CA 0.656 57.023 56.400 -0.055 0.000 0.840 312 E CB 0.495 30.153 29.700 -0.070 0.000 0.795 312 E HN 0.495 nan 8.360 nan 0.000 0.470 313 R N 0.792 121.195 120.500 -0.161 0.000 2.774 313 R HA 0.407 4.751 4.340 0.007 0.000 0.272 313 R C -0.549 175.630 176.300 -0.201 0.000 1.000 313 R CA -0.729 55.239 56.100 -0.219 0.000 0.906 313 R CB 1.371 31.358 30.300 -0.522 0.000 1.227 313 R HN 0.146 nan 8.270 nan 0.000 0.468 314 N N -0.327 118.287 118.700 -0.143 0.000 2.416 314 N HA 0.595 5.339 4.740 0.007 0.000 0.276 314 N C -1.397 174.072 175.510 -0.070 0.000 1.261 314 N CA -0.848 52.132 53.050 -0.117 0.000 0.790 314 N CB 1.842 40.227 38.487 -0.171 0.000 1.554 314 N HN 0.387 nan 8.380 nan 0.000 0.481 315 L N 0.977 122.167 121.223 -0.055 0.000 2.410 315 L HA 0.587 4.931 4.340 0.007 0.000 0.270 315 L C -1.239 175.640 176.870 0.015 0.000 0.983 315 L CA -0.797 54.036 54.840 -0.012 0.000 0.822 315 L CB 1.649 43.628 42.059 -0.134 0.000 1.285 315 L HN 0.605 nan 8.230 nan 0.000 0.409 316 I N 2.801 123.422 120.570 0.085 0.000 2.468 316 I HA 0.777 4.951 4.170 0.007 0.000 0.285 316 I C 0.239 176.455 176.117 0.165 0.000 1.039 316 I CA -0.278 61.031 61.300 0.016 0.000 1.074 316 I CB 1.877 39.684 38.000 -0.322 0.000 1.228 316 I HN 0.756 nan 8.210 nan 0.000 0.436 317 G N 4.154 113.072 108.800 0.197 0.000 2.351 317 G HA2 0.437 4.401 3.960 0.007 0.000 0.279 317 G HA3 0.437 4.401 3.960 0.007 0.000 0.279 317 G C -1.744 173.081 174.900 -0.125 0.000 1.297 317 G CA -0.173 44.910 45.100 -0.030 0.000 0.886 317 G HN 0.685 nan 8.290 nan 0.000 0.493 318 A N -0.213 122.392 122.820 -0.358 0.000 2.650 318 A HA 0.696 5.020 4.320 0.007 0.000 0.320 318 A C 0.006 177.364 177.584 -0.377 0.000 1.466 318 A CA -0.227 51.668 52.037 -0.237 0.000 1.099 318 A CB -0.466 18.438 19.000 -0.159 0.000 1.136 318 A HN 0.731 nan 8.150 nan 0.000 0.532 319 Y N 0.507 120.878 120.300 0.117 0.000 2.498 319 Y HA 0.207 4.762 4.550 0.009 0.000 0.259 319 Y C 1.020 177.038 175.900 0.197 0.000 1.086 319 Y CA -0.001 58.220 58.100 0.200 0.000 1.287 319 Y CB 1.028 39.623 38.460 0.225 0.000 1.146 319 Y HN 0.604 nan 8.280 nan 0.000 0.523 320 C N 2.477 121.915 119.300 0.230 0.000 3.078 320 C HA 0.487 4.951 4.460 0.007 0.000 0.320 320 C C 0.256 175.302 174.990 0.093 0.000 1.039 320 C CA -0.552 58.553 59.018 0.146 0.000 1.386 320 C CB -1.420 26.394 27.740 0.124 0.000 1.836 320 C HN 0.440 nan 8.230 nan 0.000 0.514 321 T N 1.076 115.677 114.554 0.078 0.000 2.862 321 T HA 0.618 4.972 4.350 0.007 0.000 0.276 321 T C 0.172 174.928 174.700 0.094 0.000 0.974 321 T CA -0.446 61.697 62.100 0.071 0.000 0.966 321 T CB 1.623 70.524 68.868 0.056 0.000 1.072 321 T HN 0.712 nan 8.240 nan 0.000 0.538 322 S N 1.050 116.815 115.700 0.107 0.000 2.259 322 S HA 0.478 4.952 4.470 0.007 0.000 0.181 322 S C 0.578 175.316 174.600 0.230 0.000 1.589 322 S CA -0.748 57.564 58.200 0.186 0.000 1.234 322 S CB -1.532 61.702 63.200 0.057 0.000 1.119 322 S HN 0.839 nan 8.310 nan 0.000 0.458 323 L N 1.645 123.001 121.223 0.221 0.000 5.176 323 L HA -0.321 4.023 4.340 0.007 0.000 0.053 323 L C 0.949 177.864 176.870 0.076 0.000 2.911 323 L CA 1.952 56.859 54.840 0.112 0.000 1.597 323 L CB -0.720 41.395 42.059 0.094 0.000 2.854 323 L HN 0.691 nan 8.230 nan 0.000 0.903 324 D N -0.118 120.323 120.400 0.068 0.000 2.643 324 D HA 0.191 4.835 4.640 0.007 0.000 0.244 324 D C 0.379 176.709 176.300 0.050 0.000 1.257 324 D CA -0.166 53.862 54.000 0.046 0.000 0.831 324 D CB 0.020 40.838 40.800 0.030 0.000 1.043 324 D HN 0.456 nan 8.370 nan 0.000 0.488 325 M N 1.103 120.742 119.600 0.064 0.000 2.252 325 M HA 0.088 4.572 4.480 0.007 0.000 0.348 325 M C -0.709 175.614 176.300 0.037 0.000 1.334 325 M CA 0.429 55.758 55.300 0.050 0.000 1.071 325 M CB 0.548 33.178 32.600 0.049 0.000 1.763 325 M HN -0.176 nan 8.290 nan 0.000 0.452 326 T N 5.050 119.618 114.554 0.024 0.000 2.723 326 T HA 0.649 5.003 4.350 0.007 0.000 0.297 326 T C 0.187 174.899 174.700 0.021 0.000 0.925 326 T CA 0.041 62.154 62.100 0.021 0.000 1.030 326 T CB 0.345 69.212 68.868 -0.002 0.000 0.905 326 T HN 0.947 nan 8.240 nan 0.000 0.502 327 G N 2.443 111.283 108.800 0.067 0.000 2.315 327 G HA2 0.512 4.477 3.960 0.007 0.000 0.294 327 G HA3 0.512 4.477 3.960 0.007 0.000 0.294 327 G C -1.912 173.103 174.900 0.191 0.000 1.300 327 G CA -0.923 44.221 45.100 0.074 0.000 0.843 327 G HN 0.707 nan 8.290 nan 0.000 0.527 328 F N -1.000 118.964 119.950 0.023 0.000 2.711 328 F HA 0.897 5.429 4.527 0.009 0.000 0.313 328 F C -0.293 175.523 175.800 0.027 0.000 1.141 328 F CA -0.660 57.358 58.000 0.031 0.000 0.941 328 F CB 1.612 40.640 39.000 0.047 0.000 1.349 328 F HN 1.153 nan 8.300 nan 0.000 0.464 329 S N 1.016 116.823 115.700 0.179 0.000 2.599 329 S HA 0.868 5.342 4.470 0.007 0.000 0.287 329 S C -1.346 173.395 174.600 0.235 0.000 1.105 329 S CA -0.744 57.492 58.200 0.061 0.000 0.899 329 S CB 1.938 65.145 63.200 0.011 0.000 1.100 329 S HN 0.786 nan 8.310 nan 0.000 0.482 330 I N 1.442 122.109 120.570 0.162 0.000 2.465 330 I HA 0.466 4.640 4.170 0.007 0.000 0.291 330 I C -0.611 175.570 176.117 0.106 0.000 1.014 330 I CA -0.394 61.017 61.300 0.186 0.000 1.093 330 I CB 2.492 40.630 38.000 0.230 0.000 1.267 330 I HN 0.662 nan 8.210 nan 0.000 0.431 331 T N 6.933 121.546 114.554 0.099 0.000 2.848 331 T HA 0.626 4.980 4.350 0.007 0.000 0.285 331 T C -0.548 174.191 174.700 0.065 0.000 0.995 331 T CA -0.490 61.648 62.100 0.064 0.000 0.970 331 T CB 1.292 70.183 68.868 0.038 0.000 0.976 331 T HN 0.260 nan 8.240 nan 0.000 0.441 332 L N 3.733 125.002 121.223 0.076 0.000 2.356 332 L HA 0.671 5.016 4.340 0.007 0.000 0.277 332 L C -1.177 175.741 176.870 0.079 0.000 0.996 332 L CA -1.135 53.748 54.840 0.071 0.000 0.822 332 L CB 1.854 43.964 42.059 0.086 0.000 1.256 332 L HN 0.355 nan 8.230 nan 0.000 0.413 333 L N 4.227 125.460 121.223 0.016 0.000 2.343 333 L HA 0.419 4.763 4.340 0.007 0.000 0.278 333 L C -0.148 176.719 176.870 -0.004 0.000 0.996 333 L CA -0.327 54.512 54.840 -0.002 0.000 0.831 333 L CB 1.506 43.531 42.059 -0.057 0.000 1.232 333 L HN 0.479 nan 8.230 nan 0.000 0.413 334 K N 4.591 125.011 120.400 0.033 0.000 2.412 334 K HA 0.533 4.857 4.320 0.007 0.000 0.281 334 K C -0.771 175.827 176.600 -0.003 0.000 1.027 334 K CA -0.228 56.072 56.287 0.021 0.000 0.989 334 K CB 0.617 33.146 32.500 0.048 0.000 0.935 334 K HN 0.605 nan 8.250 nan 0.000 0.475 335 V N 0.241 120.147 119.914 -0.013 0.000 3.160 335 V HA 0.614 4.738 4.120 0.007 0.000 0.310 335 V C -1.183 174.910 176.094 -0.002 0.000 1.181 335 V CA -0.881 61.411 62.300 -0.013 0.000 1.047 335 V CB 1.924 33.723 31.823 -0.040 0.000 1.068 335 V HN 0.992 nan 8.190 nan 0.000 0.441 336 D N -0.899 119.506 120.400 0.008 0.000 2.758 336 D HA 0.449 5.093 4.640 0.007 0.000 0.279 336 D C 0.332 176.644 176.300 0.020 0.000 1.111 336 D CA -0.374 53.633 54.000 0.012 0.000 1.109 336 D CB 0.443 41.252 40.800 0.014 0.000 1.428 336 D HN 0.342 nan 8.370 nan 0.000 0.586 337 D N -0.528 119.885 120.400 0.022 0.000 2.116 337 D HA -0.139 4.505 4.640 0.007 0.000 0.193 337 D C 1.527 177.852 176.300 0.041 0.000 0.998 337 D CA 1.468 55.485 54.000 0.029 0.000 0.836 337 D CB -0.070 40.745 40.800 0.024 0.000 0.951 337 D HN 0.445 nan 8.370 nan 0.000 0.449 338 E N -0.259 119.964 120.200 0.038 0.000 2.077 338 E HA -0.089 4.266 4.350 0.007 0.000 0.193 338 E C 2.164 178.801 176.600 0.062 0.000 0.989 338 E CA 1.209 57.635 56.400 0.044 0.000 0.800 338 E CB -0.399 29.321 29.700 0.034 0.000 0.746 338 E HN 0.184 nan 8.360 nan 0.000 0.452 339 T N 0.738 115.329 114.554 0.061 0.000 2.821 339 T HA -0.033 4.322 4.350 0.007 0.000 0.267 339 T C 1.835 176.616 174.700 0.135 0.000 1.046 339 T CA 0.651 62.803 62.100 0.086 0.000 1.139 339 T CB -0.176 68.728 68.868 0.059 0.000 0.871 339 T HN 0.054 nan 8.240 nan 0.000 0.454 340 L N 0.812 122.099 121.223 0.106 0.000 2.083 340 L HA -0.089 4.255 4.340 0.007 0.000 0.209 340 L C 3.028 180.008 176.870 0.183 0.000 1.083 340 L CA 1.143 56.068 54.840 0.140 0.000 0.752 340 L CB -0.645 41.457 42.059 0.072 0.000 0.899 340 L HN 0.245 nan 8.230 nan 0.000 0.433 341 A N 0.068 122.964 122.820 0.126 0.000 1.933 341 A HA -0.167 4.157 4.320 0.007 0.000 0.218 341 A C 2.228 179.892 177.584 0.132 0.000 1.175 341 A CA 1.457 53.561 52.037 0.112 0.000 0.628 341 A CB -0.614 18.432 19.000 0.076 0.000 0.814 341 A HN 0.378 nan 8.150 nan 0.000 0.444 342 L N -2.029 119.280 121.223 0.144 0.000 2.109 342 L HA -0.149 4.196 4.340 0.007 0.000 0.207 342 L C 2.571 179.560 176.870 0.199 0.000 1.086 342 L CA 0.933 55.855 54.840 0.136 0.000 0.760 342 L CB -0.465 41.665 42.059 0.117 0.000 0.910 342 L HN 0.752 nan 8.230 nan 0.000 0.437 343 W N 1.782 123.137 121.300 0.091 0.000 2.335 343 W HA -0.232 4.432 4.660 0.006 0.000 0.311 343 W C 1.668 178.347 176.519 0.267 0.000 1.213 343 W CA 1.716 59.154 57.345 0.155 0.000 1.274 343 W CB -0.004 29.509 29.460 0.088 0.000 1.148 343 W HN 0.251 nan 8.180 nan 0.000 0.498 344 D N 0.611 121.175 120.400 0.273 0.000 2.312 344 D HA 0.033 4.677 4.640 0.007 0.000 0.211 344 D C 0.999 177.430 176.300 0.217 0.000 0.964 344 D CA 0.794 54.902 54.000 0.179 0.000 0.877 344 D CB -0.469 40.412 40.800 0.135 0.000 0.924 344 D HN -0.046 nan 8.370 nan 0.000 0.515 345 A N 1.740 124.649 122.820 0.149 0.000 2.466 345 A HA 0.254 4.578 4.320 0.007 0.000 0.238 345 A C -2.163 175.422 177.584 0.001 0.000 1.074 345 A CA -0.793 51.286 52.037 0.071 0.000 0.774 345 A CB -0.258 18.755 19.000 0.022 0.000 1.015 345 A HN -0.066 nan 8.150 nan 0.000 0.498 346 P HA 0.225 nan 4.420 nan 0.000 0.266 346 P C -0.658 176.302 177.300 -0.566 0.000 1.193 346 P CA 0.235 63.166 63.100 -0.282 0.000 0.770 346 P CB 0.626 32.238 31.700 -0.147 0.000 0.836 347 V N 4.182 123.507 119.914 -0.982 0.000 2.808 347 V HA 0.425 4.550 4.120 0.007 0.000 0.308 347 V C -1.472 174.042 176.094 -0.965 0.000 1.099 347 V CA -0.446 61.313 62.300 -0.901 0.000 0.920 347 V CB 1.791 32.991 31.823 -1.039 0.000 1.014 347 V HN 0.542 nan 8.190 nan 0.000 0.425 348 H N 4.758 123.679 119.070 -0.248 0.000 2.761 348 H HA 0.507 5.067 4.556 0.006 0.000 0.263 348 H C -0.213 175.042 175.328 -0.121 0.000 1.292 348 H CA 0.194 56.149 56.048 -0.155 0.000 1.540 348 H CB 1.440 31.144 29.762 -0.096 0.000 1.569 348 H HN 0.876 nan 8.280 nan 0.000 0.510 349 T N -1.471 113.054 114.554 -0.048 0.000 2.887 349 T HA 0.325 4.679 4.350 0.007 0.000 0.292 349 T C -2.108 172.530 174.700 -0.103 0.000 1.087 349 T CA -2.158 59.901 62.100 -0.069 0.000 1.009 349 T CB 2.762 71.603 68.868 -0.046 0.000 1.203 349 T HN -0.096 nan 8.240 nan 0.000 0.518 350 P HA 0.053 nan 4.420 nan 0.000 0.216 350 P C 1.265 178.491 177.300 -0.124 0.000 1.150 350 P CA 1.439 64.352 63.100 -0.311 0.000 0.837 350 P CB -0.127 31.174 31.700 -0.665 0.000 0.786 351 A N -2.216 120.530 122.820 -0.124 0.000 2.169 351 A HA 0.229 4.553 4.320 0.007 0.000 0.210 351 A C 0.765 178.461 177.584 0.186 0.000 1.168 351 A CA 0.466 52.494 52.037 -0.014 0.000 0.813 351 A CB -0.104 18.786 19.000 -0.183 0.000 0.861 351 A HN 0.103 nan 8.150 nan 0.000 0.481 352 L N 0.222 121.502 121.223 0.095 0.000 2.476 352 L HA 0.423 4.768 4.340 0.007 0.000 0.269 352 L C -1.337 175.403 176.870 -0.216 0.000 0.965 352 L CA -0.571 54.263 54.840 -0.009 0.000 0.845 352 L CB 2.128 44.090 42.059 -0.161 0.000 1.259 352 L HN 0.271 nan 8.230 nan 0.000 0.403 353 N N 3.480 122.108 118.700 -0.120 0.000 2.500 353 N HA 0.659 5.403 4.740 0.007 0.000 0.291 353 N C -1.703 173.853 175.510 0.077 0.000 1.092 353 N CA -0.428 52.556 53.050 -0.110 0.000 0.890 353 N CB 1.512 40.044 38.487 0.075 0.000 1.466 353 N HN 0.477 nan 8.380 nan 0.000 0.507 354 W N 3.068 124.281 121.300 -0.144 0.000 3.059 354 W HA 0.781 5.444 4.660 0.004 0.000 0.329 354 W C -0.048 176.378 176.519 -0.155 0.000 1.246 354 W CA -0.437 56.847 57.345 -0.102 0.000 1.190 354 W CB 0.027 29.426 29.460 -0.101 0.000 1.423 354 W HN 0.780 nan 8.180 nan 0.000 0.571 355 G N 1.405 110.377 108.800 0.286 0.000 2.757 355 G HA2 0.059 4.023 3.960 0.007 0.000 0.638 355 G HA3 0.059 4.023 3.960 0.007 0.000 0.638 355 G C -0.258 174.768 174.900 0.211 0.000 1.344 355 G CA -0.344 44.871 45.100 0.191 0.000 0.855 355 G HN 1.154 nan 8.290 nan 0.000 0.537 356 K N 0.000 120.504 120.400 0.174 0.000 2.780 356 K HA 0.000 4.324 4.320 0.007 0.000 0.191 356 K CA 0.000 56.389 56.287 0.170 0.000 0.838 356 K CB 0.000 32.560 32.500 0.101 0.000 1.064 356 K HN 0.000 nan 8.250 nan 0.000 0.543