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 3pns_1_B DATA FIRST_RESID 9 DATA SEQUENCE TVFHLGVTEA DLNGATLAII PGDPARVQKI AELXDNPVFL ASHREYTVYR DATA SEQUENCE AELDGQSVVV CSTGIGGPST SIAVEELAQL GVRTFLRVGT TGAIQPHVNV DATA SEQUENCE GDXIVTTGSV RLDGASLHFA PXEFPAVPDF DVATAXKAAA QESGATVHXG DATA SEQUENCE VTASSDTFYP GQERYDTFTG RVVRRFQGSX KEWQDXGVLN FEXESATLLT DATA SEQUENCE XCASSGLKAG CVAGVIINRT QXXXXXHATL KETEARSIKV VVEAARKXL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.699 174.700 -0.001 0.000 1.109 9 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 9 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 10 V N 4.210 124.127 119.914 0.006 0.000 2.999 10 V HA 0.431 4.551 4.120 -0.000 0.000 0.307 10 V C 1.517 177.627 176.094 0.026 0.000 1.084 10 V CA -0.029 62.296 62.300 0.040 0.000 1.155 10 V CB 0.055 31.903 31.823 0.042 0.000 0.975 10 V HN 0.870 nan 8.190 nan 0.000 0.490 11 F N 1.933 121.838 119.950 -0.075 0.000 2.146 11 F HA -0.012 4.515 4.527 -0.000 0.000 0.298 11 F C 2.002 177.616 175.800 -0.310 0.000 1.096 11 F CA 2.347 60.232 58.000 -0.193 0.000 1.275 11 F CB -0.040 38.824 39.000 -0.227 0.000 1.008 11 F HN 0.780 nan 8.300 nan 0.000 0.480 12 H N -1.029 118.059 119.070 0.029 0.000 2.506 12 H HA 0.212 4.768 4.556 -0.000 0.000 0.289 12 H C 2.011 177.295 175.328 -0.073 0.000 1.009 12 H CA 1.089 57.118 56.048 -0.031 0.000 1.303 12 H CB -0.120 29.713 29.762 0.118 0.000 1.453 12 H HN 0.173 nan 8.280 nan 0.000 0.526 13 L N -0.516 120.715 121.223 0.013 0.000 2.341 13 L HA 0.157 4.497 4.340 -0.000 0.000 0.214 13 L C 1.308 178.216 176.870 0.063 0.000 1.115 13 L CA 0.685 55.542 54.840 0.028 0.000 0.820 13 L CB -0.258 41.777 42.059 -0.040 0.000 0.944 13 L HN 0.534 nan 8.230 nan 0.000 0.452 14 G N 1.340 110.097 108.800 -0.072 0.000 2.198 14 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 14 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 14 G C 0.154 175.057 174.900 0.005 0.000 1.025 14 G CA 0.444 45.489 45.100 -0.092 0.000 0.769 14 G HN 0.331 nan 8.290 nan 0.000 0.507 15 V N -3.140 116.768 119.914 -0.009 0.000 3.046 15 V HA 1.010 5.130 4.120 -0.000 0.000 0.316 15 V C 0.300 176.386 176.094 -0.015 0.000 1.104 15 V CA 0.069 62.359 62.300 -0.016 0.000 1.006 15 V CB 1.902 33.706 31.823 -0.032 0.000 1.058 15 V HN 1.205 nan 8.190 nan 0.000 0.440 16 T N -2.312 112.233 114.554 -0.015 0.000 2.940 16 T HA 0.481 4.831 4.350 -0.000 0.000 0.288 16 T C 0.745 175.439 174.700 -0.010 0.000 1.045 16 T CA 0.265 62.359 62.100 -0.009 0.000 1.018 16 T CB 1.879 70.743 68.868 -0.007 0.000 1.151 16 T HN 0.963 nan 8.240 nan 0.000 0.529 17 E N 0.281 120.478 120.200 -0.005 0.000 2.110 17 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 17 E C 2.206 178.800 176.600 -0.010 0.000 0.988 17 E CA 1.220 57.616 56.400 -0.006 0.000 0.804 17 E CB -0.505 29.193 29.700 -0.002 0.000 0.745 17 E HN 0.777 nan 8.360 nan 0.000 0.458 18 A N 1.182 123.997 122.820 -0.009 0.000 1.972 18 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 18 A C 1.712 179.288 177.584 -0.014 0.000 1.169 18 A CA 1.638 53.669 52.037 -0.010 0.000 0.635 18 A CB -0.352 18.644 19.000 -0.007 0.000 0.810 18 A HN 0.264 nan 8.150 nan 0.000 0.446 19 D N 0.145 120.534 120.400 -0.019 0.000 2.218 19 D HA -0.097 4.543 4.640 -0.000 0.000 0.204 19 D C 1.698 177.979 176.300 -0.032 0.000 0.976 19 D CA 0.860 54.843 54.000 -0.028 0.000 0.853 19 D CB -0.195 40.582 40.800 -0.038 0.000 0.939 19 D HN 0.469 nan 8.370 nan 0.000 0.481 20 L N -0.024 121.182 121.223 -0.028 0.000 2.492 20 L HA -0.009 4.331 4.340 -0.000 0.000 0.223 20 L C 0.542 177.397 176.870 -0.025 0.000 1.132 20 L CA 0.015 54.837 54.840 -0.030 0.000 0.850 20 L CB -0.439 41.601 42.059 -0.031 0.000 0.966 20 L HN 0.002 nan 8.230 nan 0.000 0.454 21 N N 0.956 119.644 118.700 -0.020 0.000 2.735 21 N HA -0.216 4.524 4.740 -0.000 0.000 0.248 21 N C 0.840 176.340 175.510 -0.017 0.000 1.083 21 N CA 0.996 54.036 53.050 -0.016 0.000 0.703 21 N CB -1.049 37.431 38.487 -0.013 0.000 1.005 21 N HN 0.592 nan 8.380 nan 0.000 0.550 22 G N -2.633 106.156 108.800 -0.019 0.000 2.176 22 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.253 22 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.253 22 G C 0.384 175.266 174.900 -0.030 0.000 0.979 22 G CA 0.715 45.803 45.100 -0.021 0.000 0.641 22 G HN 1.462 nan 8.290 nan 0.000 0.530 23 A N 0.407 123.205 122.820 -0.037 0.000 2.540 23 A HA 0.588 4.908 4.320 -0.000 0.000 0.239 23 A C 1.473 179.015 177.584 -0.071 0.000 1.061 23 A CA 1.828 53.833 52.037 -0.053 0.000 0.758 23 A CB 0.230 19.195 19.000 -0.058 0.000 0.991 23 A HN 1.647 nan 8.150 nan 0.000 0.502 24 T N 0.122 114.625 114.554 -0.085 0.000 3.043 24 T HA 0.419 4.769 4.350 -0.000 0.000 0.272 24 T C 0.032 174.624 174.700 -0.180 0.000 0.990 24 T CA 0.044 62.079 62.100 -0.108 0.000 0.897 24 T CB -0.467 68.360 68.868 -0.070 0.000 1.111 24 T HN 0.557 nan 8.240 nan 0.000 0.529 25 L N 1.547 122.660 121.223 -0.183 0.000 2.386 25 L HA 0.874 5.214 4.340 -0.000 0.000 0.271 25 L C -1.323 175.402 176.870 -0.241 0.000 0.993 25 L CA -0.938 53.764 54.840 -0.230 0.000 0.819 25 L CB 1.880 43.859 42.059 -0.134 0.000 1.294 25 L HN 0.215 nan 8.230 nan 0.000 0.414 26 A N 5.507 128.123 122.820 -0.339 0.000 2.386 26 A HA 0.764 5.084 4.320 -0.000 0.000 0.311 26 A C -1.076 176.446 177.584 -0.103 0.000 1.068 26 A CA -0.587 51.322 52.037 -0.214 0.000 0.743 26 A CB 1.262 20.115 19.000 -0.244 0.000 1.258 26 A HN 0.670 nan 8.150 nan 0.000 0.429 27 I N 2.390 122.940 120.570 -0.034 0.000 2.336 27 I HA 0.376 4.546 4.170 -0.000 0.000 0.292 27 I C -0.416 175.726 176.117 0.040 0.000 0.991 27 I CA -0.364 60.939 61.300 0.005 0.000 1.227 27 I CB 1.439 39.436 38.000 -0.004 0.000 1.366 27 I HN 0.619 nan 8.210 nan 0.000 0.466 28 I N 5.600 126.210 120.570 0.066 0.000 2.595 28 I HA 0.503 4.673 4.170 -0.000 0.000 0.275 28 I C -2.690 173.465 176.117 0.063 0.000 1.092 28 I CA -1.911 59.442 61.300 0.089 0.000 1.145 28 I CB 0.857 38.944 38.000 0.145 0.000 1.276 28 I HN 0.204 nan 8.210 nan 0.000 0.497 29 P HA 0.202 nan 4.420 nan 0.000 0.276 29 P C 0.840 178.164 177.300 0.039 0.000 1.261 29 P CA 0.003 63.122 63.100 0.031 0.000 0.800 29 P CB 1.463 33.172 31.700 0.015 0.000 1.066 30 G N -0.346 108.469 108.800 0.025 0.000 2.396 30 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.214 30 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.214 30 G C 0.259 175.166 174.900 0.012 0.000 1.166 30 G CA 0.523 45.636 45.100 0.021 0.000 0.793 30 G HN 0.541 nan 8.290 nan 0.000 0.533 31 D N 0.088 120.491 120.400 0.005 0.000 2.317 31 D HA 0.329 4.969 4.640 -0.000 0.000 0.234 31 D C -1.486 174.817 176.300 0.005 0.000 1.112 31 D CA -2.507 51.490 54.000 -0.005 0.000 0.840 31 D CB 1.925 42.717 40.800 -0.013 0.000 1.078 31 D HN -0.102 nan 8.370 nan 0.000 0.486 32 P HA -0.172 nan 4.420 nan 0.000 0.217 32 P C 0.851 178.167 177.300 0.027 0.000 1.148 32 P CA 1.411 64.532 63.100 0.034 0.000 0.834 32 P CB 0.193 31.911 31.700 0.030 0.000 0.783 33 A N -0.777 122.048 122.820 0.007 0.000 2.121 33 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 33 A C 2.097 179.666 177.584 -0.025 0.000 1.154 33 A CA 1.023 53.058 52.037 -0.003 0.000 0.679 33 A CB -0.609 18.386 19.000 -0.008 0.000 0.795 33 A HN 0.068 nan 8.150 nan 0.000 0.458 34 R N -0.794 119.690 120.500 -0.028 0.000 2.280 34 R HA 0.100 4.440 4.340 -0.000 0.000 0.195 34 R C 1.672 177.925 176.300 -0.078 0.000 0.935 34 R CA 0.692 56.765 56.100 -0.045 0.000 1.033 34 R CB -0.222 30.061 30.300 -0.028 0.000 0.964 34 R HN 0.427 nan 8.270 nan 0.000 0.489 35 V N 1.337 121.201 119.914 -0.085 0.000 2.358 35 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 35 V C 2.587 178.460 176.094 -0.369 0.000 1.047 35 V CA 1.849 64.068 62.300 -0.136 0.000 1.035 35 V CB -0.462 31.339 31.823 -0.036 0.000 0.658 35 V HN 0.332 nan 8.190 nan 0.000 0.452 36 Q N 0.168 119.671 119.800 -0.495 0.000 2.050 36 Q HA -0.241 4.098 4.340 -0.000 0.000 0.202 36 Q C 2.316 178.114 176.000 -0.337 0.000 0.980 36 Q CA 1.788 57.169 55.803 -0.703 0.000 0.840 36 Q CB -0.065 28.407 28.738 -0.444 0.000 0.898 36 Q HN 0.608 nan 8.270 nan 0.000 0.424 37 K N 0.187 120.472 120.400 -0.192 0.000 2.063 37 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 37 K C 2.105 178.646 176.600 -0.099 0.000 1.048 37 K CA 1.635 57.855 56.287 -0.112 0.000 0.928 37 K CB -0.205 32.251 32.500 -0.074 0.000 0.713 37 K HN 0.289 nan 8.250 nan 0.000 0.442 38 I N 1.089 121.595 120.570 -0.106 0.000 2.179 38 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 38 I C 2.555 178.628 176.117 -0.073 0.000 1.088 38 I CA 1.239 62.494 61.300 -0.075 0.000 1.357 38 I CB -0.418 37.546 38.000 -0.060 0.000 1.051 38 I HN 0.166 nan 8.210 nan 0.000 0.409 39 A N 0.420 123.168 122.820 -0.120 0.000 1.933 39 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 39 A C 2.138 179.706 177.584 -0.027 0.000 1.175 39 A CA 1.655 53.657 52.037 -0.058 0.000 0.628 39 A CB -0.604 18.364 19.000 -0.053 0.000 0.814 39 A HN 0.479 nan 8.150 nan 0.000 0.444 40 E N -0.749 119.418 120.200 -0.056 0.000 2.409 40 E HA -0.016 4.334 4.350 -0.000 0.000 0.198 40 E C 0.126 176.718 176.600 -0.013 0.000 1.024 40 E CA -0.284 56.105 56.400 -0.019 0.000 0.861 40 E CB -0.141 29.544 29.700 -0.024 0.000 0.788 40 E HN 0.358 nan 8.360 nan 0.000 0.521 44 N N 0.267 118.986 118.700 0.032 0.000 2.705 44 N HA -0.106 4.634 4.740 -0.000 0.000 0.255 44 N C -2.467 173.080 175.510 0.062 0.000 1.008 44 N CA 0.449 53.523 53.050 0.040 0.000 0.742 44 N CB -1.136 37.368 38.487 0.028 0.000 0.906 44 N HN 0.307 nan 8.380 nan 0.000 0.541 45 P HA 0.175 nan 4.420 nan 0.000 0.271 45 P C -0.202 177.201 177.300 0.173 0.000 1.216 45 P CA 0.016 63.210 63.100 0.157 0.000 0.771 45 P CB 1.153 32.960 31.700 0.177 0.000 0.864 46 V N 4.581 124.591 119.914 0.160 0.000 2.623 46 V HA 0.212 4.332 4.120 -0.000 0.000 0.304 46 V C -0.120 175.850 176.094 -0.207 0.000 1.054 46 V CA -0.825 61.498 62.300 0.038 0.000 0.882 46 V CB 1.654 33.479 31.823 0.003 0.000 1.002 46 V HN 0.477 nan 8.190 nan 0.000 0.424 47 F N 4.568 124.179 119.950 -0.566 0.000 2.578 47 F HA 0.248 4.775 4.527 -0.000 0.000 0.376 47 F C 0.788 176.305 175.800 -0.473 0.000 1.085 47 F CA 0.526 57.942 58.000 -0.973 0.000 1.260 47 F CB 0.546 39.195 39.000 -0.584 0.000 1.095 47 F HN 0.454 nan 8.300 nan 0.000 0.573 48 L N 4.605 125.185 121.223 -1.072 0.000 2.433 48 L HA 0.513 4.853 4.340 -0.000 0.000 0.200 48 L C 0.526 176.951 176.870 -0.743 0.000 1.059 48 L CA 0.371 54.838 54.840 -0.622 0.000 0.835 48 L CB -0.323 41.524 42.059 -0.353 0.000 1.076 48 L HN 0.727 nan 8.230 nan 0.000 0.481 49 A N -0.911 121.262 122.820 -1.080 0.000 2.586 49 A HA 0.621 4.941 4.320 -0.000 0.000 0.291 49 A C -1.316 175.984 177.584 -0.473 0.000 1.062 49 A CA -0.260 51.413 52.037 -0.607 0.000 0.666 49 A CB 1.656 20.584 19.000 -0.120 0.000 1.281 49 A HN -0.118 nan 8.150 nan 0.000 0.421 50 S N 0.453 116.005 115.700 -0.246 0.000 2.668 50 S HA 0.704 5.174 4.470 -0.000 0.000 0.277 50 S C -1.842 172.547 174.600 -0.351 0.000 1.170 50 S CA -0.472 57.671 58.200 -0.095 0.000 0.994 50 S CB 0.667 63.958 63.200 0.151 0.000 1.051 50 S HN 0.795 nan 8.310 nan 0.000 0.484 51 H N 3.888 123.031 119.070 0.121 0.000 3.083 51 H HA 0.468 5.023 4.556 -0.000 0.000 0.339 51 H C 0.375 175.761 175.328 0.096 0.000 1.020 51 H CA -0.473 55.639 56.048 0.105 0.000 1.360 51 H CB 1.391 31.219 29.762 0.110 0.000 1.811 51 H HN 0.829 nan 8.280 nan 0.000 0.493 52 R N 0.530 121.107 120.500 0.130 0.000 3.815 52 R HA -0.226 4.114 4.340 -0.000 0.000 0.470 52 R C 1.067 177.305 176.300 -0.102 0.000 0.241 52 R CA 1.702 57.805 56.100 0.004 0.000 1.481 52 R CB -0.790 29.509 30.300 -0.002 0.000 0.988 52 R HN 0.748 nan 8.270 nan 0.000 0.570 53 E N 1.532 121.529 120.200 -0.338 0.000 2.494 53 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 53 E C -0.303 176.111 176.600 -0.310 0.000 1.074 53 E CA 0.873 57.064 56.400 -0.349 0.000 0.867 53 E CB 0.049 29.509 29.700 -0.400 0.000 0.924 53 E HN 0.411 nan 8.360 nan 0.000 0.502 54 Y N 1.439 121.788 120.300 0.081 0.000 2.504 54 Y HA 0.316 4.866 4.550 -0.000 0.000 0.339 54 Y C 0.074 176.016 175.900 0.071 0.000 0.974 54 Y CA -0.818 57.331 58.100 0.080 0.000 1.232 54 Y CB 1.368 39.891 38.460 0.104 0.000 1.108 54 Y HN -0.253 nan 8.280 nan 0.000 0.509 55 T N 3.913 118.584 114.554 0.195 0.000 2.771 55 T HA 0.577 4.927 4.350 -0.000 0.000 0.281 55 T C -0.465 174.314 174.700 0.131 0.000 0.982 55 T CA -0.608 61.578 62.100 0.144 0.000 0.978 55 T CB 0.874 69.854 68.868 0.187 0.000 0.930 55 T HN 0.234 nan 8.240 nan 0.000 0.447 56 V N 4.577 124.489 119.914 -0.004 0.000 2.409 56 V HA 0.493 4.613 4.120 -0.000 0.000 0.291 56 V C -1.048 174.980 176.094 -0.110 0.000 1.020 56 V CA -0.973 61.314 62.300 -0.022 0.000 0.848 56 V CB 0.725 32.498 31.823 -0.084 0.000 0.990 56 V HN 0.829 nan 8.190 nan 0.000 0.430 57 Y N 3.078 123.309 120.300 -0.115 0.000 2.549 57 Y HA 0.709 5.259 4.550 -0.000 0.000 0.339 57 Y C 0.366 176.230 175.900 -0.061 0.000 1.053 57 Y CA -0.776 57.271 58.100 -0.087 0.000 1.105 57 Y CB 2.192 40.640 38.460 -0.021 0.000 1.258 57 Y HN 0.531 nan 8.280 nan 0.000 0.478 58 R N 1.391 121.934 120.500 0.071 0.000 2.778 58 R HA 0.916 5.256 4.340 -0.000 0.000 0.277 58 R C -1.634 174.715 176.300 0.081 0.000 0.977 58 R CA -0.512 55.615 56.100 0.045 0.000 0.950 58 R CB 1.671 31.966 30.300 -0.009 0.000 1.165 58 R HN 0.800 nan 8.270 nan 0.000 0.474 59 A N 1.806 124.656 122.820 0.051 0.000 2.568 59 A HA 0.413 4.733 4.320 -0.000 0.000 0.291 59 A C -1.673 175.923 177.584 0.020 0.000 1.159 59 A CA -0.741 51.324 52.037 0.047 0.000 0.679 59 A CB 1.769 20.801 19.000 0.053 0.000 1.285 59 A HN 0.726 nan 8.150 nan 0.000 0.428 60 E N -0.070 120.140 120.200 0.017 0.000 2.195 60 E HA 0.589 4.939 4.350 -0.000 0.000 0.271 60 E C -2.172 174.429 176.600 0.003 0.000 0.923 60 E CA -0.606 55.798 56.400 0.006 0.000 0.790 60 E CB 1.693 31.397 29.700 0.007 0.000 1.155 60 E HN 0.581 nan 8.360 nan 0.000 0.402 61 L N 4.203 125.423 121.223 -0.004 0.000 2.441 61 L HA 0.308 4.648 4.340 -0.000 0.000 0.270 61 L C -1.207 175.658 176.870 -0.007 0.000 0.973 61 L CA -0.105 54.732 54.840 -0.006 0.000 0.842 61 L CB 1.328 43.381 42.059 -0.011 0.000 1.239 61 L HN 0.603 nan 8.230 nan 0.000 0.406 62 D N 4.579 124.976 120.400 -0.005 0.000 2.701 62 D HA -0.170 4.470 4.640 -0.000 0.000 0.235 62 D C 1.199 177.496 176.300 -0.005 0.000 1.155 62 D CA 1.901 55.898 54.000 -0.005 0.000 0.649 62 D CB -1.025 39.771 40.800 -0.007 0.000 1.050 62 D HN 1.297 nan 8.370 nan 0.000 0.425 63 G N -1.042 107.755 108.800 -0.004 0.000 2.176 63 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.253 63 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.253 63 G C 0.153 175.049 174.900 -0.006 0.000 0.979 63 G CA 0.396 45.493 45.100 -0.004 0.000 0.641 63 G HN 0.508 nan 8.290 nan 0.000 0.530 64 Q N 0.283 120.078 119.800 -0.009 0.000 2.309 64 Q HA 0.615 4.955 4.340 -0.000 0.000 0.264 64 Q C -0.073 175.918 176.000 -0.014 0.000 1.008 64 Q CA -0.396 55.399 55.803 -0.013 0.000 0.853 64 Q CB 1.950 30.678 28.738 -0.017 0.000 1.314 64 Q HN 0.169 nan 8.270 nan 0.000 0.448 65 S N 1.163 116.853 115.700 -0.017 0.000 2.549 65 S HA 0.280 4.750 4.470 -0.000 0.000 0.286 65 S C -0.525 174.059 174.600 -0.028 0.000 1.314 65 S CA -0.294 57.896 58.200 -0.018 0.000 1.062 65 S CB 0.272 63.461 63.200 -0.020 0.000 0.865 65 S HN 0.378 nan 8.310 nan 0.000 0.498 66 V N 5.325 125.225 119.914 -0.023 0.000 2.841 66 V HA 0.488 4.608 4.120 -0.000 0.000 0.310 66 V C -0.526 175.554 176.094 -0.024 0.000 1.090 66 V CA -0.746 61.533 62.300 -0.034 0.000 0.930 66 V CB 2.317 34.124 31.823 -0.026 0.000 1.014 66 V HN 0.710 nan 8.190 nan 0.000 0.425 67 V N 4.358 124.246 119.914 -0.043 0.000 2.532 67 V HA 0.604 4.724 4.120 -0.000 0.000 0.295 67 V C -0.393 175.699 176.094 -0.004 0.000 1.041 67 V CA -0.540 61.747 62.300 -0.022 0.000 0.926 67 V CB 2.014 33.811 31.823 -0.044 0.000 0.992 67 V HN 0.602 nan 8.190 nan 0.000 0.457 68 V N 3.024 122.962 119.914 0.040 0.000 2.540 68 V HA 0.552 4.672 4.120 -0.000 0.000 0.302 68 V C -0.477 175.663 176.094 0.076 0.000 1.035 68 V CA -0.458 61.870 62.300 0.047 0.000 0.873 68 V CB 1.620 33.466 31.823 0.038 0.000 0.992 68 V HN 1.012 nan 8.190 nan 0.000 0.428 69 C N 4.871 124.217 119.300 0.077 0.000 2.607 69 C HA 0.676 5.136 4.460 -0.000 0.000 0.350 69 C C 0.478 175.545 174.990 0.128 0.000 1.101 69 C CA -0.358 58.724 59.018 0.107 0.000 1.282 69 C CB 0.911 28.708 27.740 0.096 0.000 1.825 69 C HN 1.082 nan 8.230 nan 0.000 0.460 70 S N 3.399 119.188 115.700 0.148 0.000 2.603 70 S HA 0.473 4.943 4.470 -0.000 0.000 0.268 70 S C 0.837 175.577 174.600 0.234 0.000 1.317 70 S CA 0.451 58.735 58.200 0.139 0.000 1.012 70 S CB 1.279 64.535 63.200 0.094 0.000 0.926 70 S HN 1.133 nan 8.310 nan 0.000 0.539 71 T N -2.551 112.107 114.554 0.173 0.000 3.004 71 T HA 0.555 4.905 4.350 -0.000 0.000 0.266 71 T C 1.105 175.871 174.700 0.111 0.000 0.986 71 T CA 0.324 62.562 62.100 0.231 0.000 0.902 71 T CB -0.678 68.272 68.868 0.137 0.000 1.118 71 T HN 1.948 nan 8.240 nan 0.000 0.522 72 G N 1.726 110.526 108.800 -0.000 0.000 2.782 72 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.228 72 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.228 72 G C -0.602 174.283 174.900 -0.024 0.000 1.372 72 G CA -0.472 44.586 45.100 -0.069 0.000 0.862 72 G HN 0.639 nan 8.290 nan 0.000 0.547 73 I N 2.057 122.606 120.570 -0.035 0.000 2.428 73 I HA 0.541 4.711 4.170 -0.000 0.000 0.289 73 I C 1.108 177.221 176.117 -0.006 0.000 1.019 73 I CA 0.912 62.202 61.300 -0.017 0.000 1.351 73 I CB 0.808 38.792 38.000 -0.028 0.000 1.412 73 I HN 2.052 nan 8.210 nan 0.000 0.513 74 G N 3.800 112.603 108.800 0.005 0.000 2.690 74 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.686 74 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.686 74 G C 0.568 175.472 174.900 0.007 0.000 1.277 74 G CA -0.445 44.659 45.100 0.007 0.000 0.799 74 G HN 0.959 nan 8.290 nan 0.000 0.613 75 G N 0.245 109.047 108.800 0.003 0.000 2.440 75 G HA2 0.061 4.021 3.960 -0.000 0.000 0.218 75 G HA3 0.061 4.021 3.960 -0.000 0.000 0.218 75 G C 0.106 175.005 174.900 -0.001 0.000 1.154 75 G CA 2.166 47.266 45.100 0.000 0.000 0.767 75 G HN 0.685 nan 8.290 nan 0.000 0.552 76 P HA -0.067 nan 4.420 nan 0.000 0.215 76 P C 2.311 179.619 177.300 0.014 0.000 1.157 76 P CA 1.778 64.866 63.100 -0.020 0.000 0.863 76 P CB -0.099 31.584 31.700 -0.029 0.000 0.787 77 S N -1.613 114.107 115.700 0.033 0.000 2.382 77 S HA -0.137 4.332 4.470 -0.000 0.000 0.228 77 S C 1.904 176.600 174.600 0.161 0.000 1.027 77 S CA 2.005 60.264 58.200 0.099 0.000 0.991 77 S CB -1.357 61.863 63.200 0.034 0.000 0.823 77 S HN 0.117 nan 8.310 nan 0.000 0.469 78 T N 1.839 116.442 114.554 0.082 0.000 2.746 78 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 78 T C 2.214 176.904 174.700 -0.016 0.000 1.039 78 T CA 1.750 63.879 62.100 0.048 0.000 1.142 78 T CB -0.665 68.204 68.868 0.003 0.000 0.866 78 T HN 0.745 nan 8.240 nan 0.000 0.444 79 S N 1.390 117.082 115.700 -0.015 0.000 2.400 79 S HA -0.074 4.396 4.470 -0.000 0.000 0.232 79 S C 2.060 176.644 174.600 -0.027 0.000 1.025 79 S CA 0.936 59.126 58.200 -0.016 0.000 0.993 79 S CB -0.797 62.478 63.200 0.126 0.000 0.808 79 S HN 0.510 nan 8.310 nan 0.000 0.478 80 I N 2.146 122.689 120.570 -0.045 0.000 2.202 80 I HA -0.097 4.073 4.170 -0.000 0.000 0.242 80 I C 3.118 179.115 176.117 -0.199 0.000 1.091 80 I CA 1.091 62.313 61.300 -0.131 0.000 1.368 80 I CB -0.713 37.134 38.000 -0.254 0.000 1.058 80 I HN 0.426 nan 8.210 nan 0.000 0.410 81 A N 0.448 123.120 122.820 -0.246 0.000 1.877 81 A HA -0.159 4.160 4.320 -0.000 0.000 0.216 81 A C 2.417 179.940 177.584 -0.102 0.000 1.186 81 A CA 1.844 53.724 52.037 -0.262 0.000 0.620 81 A CB -0.991 17.934 19.000 -0.126 0.000 0.822 81 A HN 0.244 nan 8.150 nan 0.000 0.443 82 V N 0.173 120.004 119.914 -0.139 0.000 2.343 82 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 82 V C 2.622 178.612 176.094 -0.173 0.000 1.051 82 V CA 2.432 64.566 62.300 -0.277 0.000 1.036 82 V CB -0.743 30.738 31.823 -0.570 0.000 0.654 82 V HN 0.777 nan 8.190 nan 0.000 0.451 83 E N 0.933 121.061 120.200 -0.119 0.000 2.051 83 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 83 E C 2.062 178.672 176.600 0.016 0.000 0.991 83 E CA 1.953 58.332 56.400 -0.034 0.000 0.799 83 E CB -0.291 29.419 29.700 0.016 0.000 0.748 83 E HN 0.686 nan 8.360 nan 0.000 0.449 84 E N 0.018 120.222 120.200 0.007 0.000 2.106 84 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 84 E C 2.296 178.925 176.600 0.049 0.000 0.984 84 E CA 1.047 57.463 56.400 0.027 0.000 0.806 84 E CB -0.166 29.540 29.700 0.010 0.000 0.750 84 E HN 0.305 nan 8.360 nan 0.000 0.458 85 L N 0.766 122.039 121.223 0.083 0.000 2.079 85 L HA -0.199 4.140 4.340 -0.000 0.000 0.210 85 L C 2.595 179.569 176.870 0.174 0.000 1.081 85 L CA 1.060 55.986 54.840 0.144 0.000 0.752 85 L CB -0.484 41.743 42.059 0.280 0.000 0.896 85 L HN 0.147 nan 8.230 nan 0.000 0.433 86 A N -0.588 122.370 122.820 0.231 0.000 1.930 86 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 86 A C 2.214 179.855 177.584 0.095 0.000 1.175 86 A CA 1.343 53.497 52.037 0.194 0.000 0.627 86 A CB -0.427 18.661 19.000 0.146 0.000 0.815 86 A HN 0.469 nan 8.150 nan 0.000 0.443 87 Q N -0.579 119.263 119.800 0.070 0.000 2.226 87 Q HA -0.028 4.312 4.340 -0.000 0.000 0.204 87 Q C 1.345 177.367 176.000 0.037 0.000 0.975 87 Q CA 0.953 56.785 55.803 0.047 0.000 0.866 87 Q CB -0.231 28.533 28.738 0.043 0.000 0.915 87 Q HN 0.650 nan 8.270 nan 0.000 0.440 88 L N -1.119 120.127 121.223 0.038 0.000 2.611 88 L HA 0.183 4.523 4.340 -0.000 0.000 0.229 88 L C 0.977 177.852 176.870 0.009 0.000 1.137 88 L CA 0.439 55.290 54.840 0.019 0.000 0.901 88 L CB 0.200 42.265 42.059 0.011 0.000 1.098 88 L HN 0.404 nan 8.230 nan 0.000 0.456 89 G N -0.210 108.601 108.800 0.019 0.000 2.184 89 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.206 89 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.206 89 G C 0.166 175.058 174.900 -0.014 0.000 0.995 89 G CA -0.259 44.844 45.100 0.005 0.000 0.651 89 G HN 0.055 nan 8.290 nan 0.000 0.511 90 V N 1.708 121.610 119.914 -0.020 0.000 2.555 90 V HA 0.500 4.620 4.120 -0.000 0.000 0.286 90 V C 1.329 177.375 176.094 -0.081 0.000 1.044 90 V CA 0.002 62.217 62.300 -0.143 0.000 1.026 90 V CB 1.450 33.100 31.823 -0.288 0.000 0.981 90 V HN 0.314 nan 8.190 nan 0.000 0.480 91 R N 1.759 122.169 120.500 -0.151 0.000 2.453 91 R HA 0.224 4.564 4.340 -0.000 0.000 0.233 91 R C 0.127 176.433 176.300 0.009 0.000 0.895 91 R CA 0.143 56.253 56.100 0.017 0.000 1.028 91 R CB 0.903 31.211 30.300 0.012 0.000 1.255 91 R HN 0.647 nan 8.270 nan 0.000 0.571 92 T N 1.125 115.529 114.554 -0.250 0.000 2.848 92 T HA 0.609 4.959 4.350 -0.000 0.000 0.285 92 T C -1.059 173.411 174.700 -0.383 0.000 0.995 92 T CA -0.255 61.759 62.100 -0.142 0.000 0.970 92 T CB 1.368 70.180 68.868 -0.095 0.000 0.976 92 T HN -0.166 nan 8.240 nan 0.000 0.441 93 F N 2.680 122.619 119.950 -0.018 0.000 2.539 93 F HA 0.541 5.067 4.527 -0.000 0.000 0.328 93 F C -0.809 174.980 175.800 -0.019 0.000 1.148 93 F CA -1.002 56.985 58.000 -0.021 0.000 0.940 93 F CB 1.345 40.327 39.000 -0.031 0.000 1.194 93 F HN 0.218 nan 8.300 nan 0.000 0.438 94 L N 4.091 125.374 121.223 0.099 0.000 2.276 94 L HA 0.504 4.843 4.340 -0.000 0.000 0.286 94 L C -0.084 176.822 176.870 0.060 0.000 1.024 94 L CA -0.611 54.263 54.840 0.056 0.000 0.826 94 L CB 1.185 43.251 42.059 0.011 0.000 1.211 94 L HN 0.440 nan 8.230 nan 0.000 0.422 95 R N 2.918 123.451 120.500 0.055 0.000 2.254 95 R HA 0.697 5.036 4.340 -0.000 0.000 0.318 95 R C -1.268 175.045 176.300 0.022 0.000 1.031 95 R CA -0.269 55.856 56.100 0.043 0.000 0.905 95 R CB 1.338 31.659 30.300 0.034 0.000 1.050 95 R HN 0.382 nan 8.270 nan 0.000 0.456 96 V N 4.234 124.159 119.914 0.019 0.000 2.769 96 V HA 0.983 5.103 4.120 -0.000 0.000 0.312 96 V C -0.434 175.665 176.094 0.007 0.000 1.061 96 V CA 0.229 62.534 62.300 0.008 0.000 0.931 96 V CB 1.690 33.515 31.823 0.002 0.000 1.010 96 V HN 0.969 nan 8.190 nan 0.000 0.433 97 G N 3.211 112.013 108.800 0.003 0.000 2.619 97 G HA2 0.702 4.662 3.960 -0.000 0.000 0.305 97 G HA3 0.702 4.662 3.960 -0.000 0.000 0.305 97 G C -0.759 174.141 174.900 0.000 0.000 1.330 97 G CA 0.107 45.209 45.100 0.004 0.000 0.789 97 G HN 1.159 nan 8.290 nan 0.000 0.487 98 T N -2.714 111.841 114.554 0.002 0.000 2.916 98 T HA 0.822 5.172 4.350 -0.000 0.000 0.292 98 T C -0.503 174.202 174.700 0.008 0.000 1.055 98 T CA -0.609 61.491 62.100 -0.000 0.000 1.009 98 T CB 2.160 71.024 68.868 -0.007 0.000 1.118 98 T HN 1.106 nan 8.240 nan 0.000 0.497 99 T N -0.844 113.714 114.554 0.006 0.000 2.769 99 T HA 0.673 5.023 4.350 -0.000 0.000 0.306 99 T C -0.941 173.764 174.700 0.008 0.000 1.400 99 T CA -0.350 61.758 62.100 0.013 0.000 1.007 99 T CB 1.384 70.255 68.868 0.004 0.000 1.392 99 T HN 1.202 nan 8.240 nan 0.000 0.500 100 G N 1.049 109.859 108.800 0.017 0.000 2.417 100 G HA2 0.682 4.642 3.960 -0.000 0.000 0.320 100 G HA3 0.682 4.642 3.960 -0.000 0.000 0.320 100 G C -0.192 174.708 174.900 0.000 0.000 1.204 100 G CA -0.144 44.962 45.100 0.011 0.000 0.923 100 G HN 0.942 nan 8.290 nan 0.000 0.466 101 A N 1.811 124.612 122.820 -0.032 0.000 2.304 101 A HA 0.631 4.951 4.320 -0.000 0.000 0.271 101 A C 0.966 178.519 177.584 -0.052 0.000 1.091 101 A CA -0.501 51.489 52.037 -0.079 0.000 0.812 101 A CB 0.442 19.361 19.000 -0.135 0.000 1.056 101 A HN 1.330 nan 8.150 nan 0.000 0.489 102 I N -2.731 117.789 120.570 -0.084 0.000 4.147 102 I HA 0.282 4.452 4.170 -0.000 0.000 0.329 102 I C -0.367 175.720 176.117 -0.049 0.000 1.424 102 I CA -0.282 60.996 61.300 -0.038 0.000 1.127 102 I CB 0.308 38.286 38.000 -0.037 0.000 1.128 102 I HN 0.286 nan 8.210 nan 0.000 0.417 103 Q N 1.966 121.700 119.800 -0.111 0.000 2.293 103 Q HA 0.408 4.748 4.340 -0.000 0.000 0.261 103 Q C -1.983 173.947 176.000 -0.117 0.000 0.960 103 Q CA -1.955 53.788 55.803 -0.100 0.000 0.882 103 Q CB 2.067 30.691 28.738 -0.191 0.000 1.275 103 Q HN -0.008 nan 8.270 nan 0.000 0.445 104 P HA -0.182 nan 4.420 nan 0.000 0.216 104 P C 1.010 178.317 177.300 0.011 0.000 1.150 104 P CA 1.447 64.555 63.100 0.014 0.000 0.837 104 P CB 0.071 31.806 31.700 0.058 0.000 0.786 105 H N -1.508 117.547 119.070 -0.026 0.000 2.524 105 H HA 0.043 4.599 4.556 -0.000 0.000 0.282 105 H C 0.119 175.433 175.328 -0.024 0.000 1.016 105 H CA 0.400 56.443 56.048 -0.009 0.000 1.270 105 H CB -1.042 28.726 29.762 0.010 0.000 1.394 105 H HN -0.067 nan 8.280 nan 0.000 0.568 106 V N 3.471 123.055 119.914 -0.551 0.000 2.488 106 V HA 0.062 4.182 4.120 -0.000 0.000 0.277 106 V C 0.193 176.198 176.094 -0.149 0.000 1.046 106 V CA -0.599 61.417 62.300 -0.472 0.000 0.986 106 V CB 1.044 32.469 31.823 -0.663 0.000 0.989 106 V HN 0.372 nan 8.190 nan 0.000 0.475 107 N N 2.734 121.429 118.700 -0.009 0.000 2.456 107 N HA 0.382 5.122 4.740 -0.000 0.000 0.296 107 N C -0.386 175.134 175.510 0.017 0.000 1.102 107 N CA -0.541 52.520 53.050 0.018 0.000 0.924 107 N CB 2.114 40.632 38.487 0.052 0.000 1.186 107 N HN 0.378 nan 8.380 nan 0.000 0.492 108 V N 1.417 121.338 119.914 0.012 0.000 2.584 108 V HA 0.145 4.265 4.120 -0.000 0.000 0.303 108 V C 1.523 177.627 176.094 0.016 0.000 1.035 108 V CA 1.750 64.055 62.300 0.008 0.000 1.172 108 V CB 0.055 31.886 31.823 0.013 0.000 0.896 108 V HN 1.079 nan 8.190 nan 0.000 0.486 109 G N 3.820 112.626 108.800 0.010 0.000 2.284 109 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 109 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 109 G C 0.065 174.978 174.900 0.021 0.000 1.009 109 G CA 0.025 45.133 45.100 0.013 0.000 0.625 109 G HN 0.650 nan 8.290 nan 0.000 0.501 113 V N 4.399 124.321 119.914 0.013 0.000 2.347 113 V HA 0.321 4.441 4.120 -0.000 0.000 0.280 113 V C 0.393 176.479 176.094 -0.012 0.000 1.021 113 V CA -0.377 61.917 62.300 -0.010 0.000 0.847 113 V CB 1.669 33.475 31.823 -0.028 0.000 0.990 113 V HN 0.726 nan 8.190 nan 0.000 0.444 114 T N 3.772 118.315 114.554 -0.018 0.000 2.853 114 T HA 0.127 4.477 4.350 -0.000 0.000 0.298 114 T C 1.286 175.974 174.700 -0.020 0.000 0.978 114 T CA 0.476 62.562 62.100 -0.022 0.000 1.152 114 T CB 0.815 69.667 68.868 -0.026 0.000 0.914 114 T HN 0.978 nan 8.240 nan 0.000 0.539 115 T N 0.129 114.674 114.554 -0.015 0.000 3.022 115 T HA 0.462 4.812 4.350 -0.000 0.000 0.250 115 T C 0.843 175.543 174.700 -0.000 0.000 1.060 115 T CA 0.050 62.148 62.100 -0.003 0.000 1.013 115 T CB 0.408 69.281 68.868 0.009 0.000 0.982 115 T HN 0.779 nan 8.240 nan 0.000 0.508 116 G N -0.189 108.601 108.800 -0.017 0.000 2.579 116 G HA2 0.509 4.469 3.960 -0.000 0.000 0.292 116 G HA3 0.509 4.469 3.960 -0.000 0.000 0.292 116 G C -1.677 173.194 174.900 -0.048 0.000 1.484 116 G CA -0.714 44.373 45.100 -0.022 0.000 0.813 116 G HN 0.137 nan 8.290 nan 0.000 0.515 117 S N -0.635 115.036 115.700 -0.048 0.000 2.500 117 S HA 0.576 5.046 4.470 -0.000 0.000 0.301 117 S C 0.140 174.675 174.600 -0.107 0.000 1.092 117 S CA -0.561 57.589 58.200 -0.082 0.000 1.030 117 S CB 1.834 65.002 63.200 -0.054 0.000 1.031 117 S HN 0.737 nan 8.310 nan 0.000 0.483 118 V N 3.847 123.639 119.914 -0.205 0.000 2.479 118 V HA 0.143 4.263 4.120 -0.000 0.000 0.281 118 V C 0.707 176.715 176.094 -0.143 0.000 1.031 118 V CA 0.035 62.181 62.300 -0.257 0.000 1.038 118 V CB -0.221 31.229 31.823 -0.621 0.000 0.981 118 V HN 0.712 nan 8.190 nan 0.000 0.478 119 R N 5.350 125.822 120.500 -0.047 0.000 3.268 119 R HA 0.289 4.629 4.340 -0.000 0.000 0.217 119 R C 0.017 176.362 176.300 0.075 0.000 1.568 119 R CA -0.085 56.030 56.100 0.025 0.000 1.322 119 R CB -0.064 30.272 30.300 0.061 0.000 1.280 119 R HN 0.670 nan 8.270 nan 0.000 0.667 120 L N 2.043 123.319 121.223 0.089 0.000 2.912 120 L HA 0.125 4.465 4.340 -0.000 0.000 0.240 120 L C 0.360 177.332 176.870 0.169 0.000 1.262 120 L CA -0.280 54.686 54.840 0.209 0.000 1.058 120 L CB -0.666 41.575 42.059 0.304 0.000 1.383 120 L HN 0.513 nan 8.230 nan 0.000 0.512 121 D N -1.284 119.186 120.400 0.117 0.000 2.668 121 D HA 0.371 5.011 4.640 -0.000 0.000 0.249 121 D C 0.748 177.107 176.300 0.099 0.000 1.150 121 D CA -0.101 53.952 54.000 0.088 0.000 1.090 121 D CB 1.548 42.382 40.800 0.058 0.000 1.244 121 D HN -0.082 nan 8.370 nan 0.000 0.636 122 G N -1.363 107.481 108.800 0.073 0.000 2.709 122 G HA2 0.274 4.234 3.960 -0.000 0.000 0.197 122 G HA3 0.274 4.234 3.960 -0.000 0.000 0.197 122 G C 1.277 176.219 174.900 0.071 0.000 1.111 122 G CA 0.665 45.818 45.100 0.087 0.000 0.716 122 G HN 0.618 nan 8.290 nan 0.000 0.754 123 A N 1.849 124.655 122.820 -0.023 0.000 1.972 123 A HA -0.013 4.307 4.320 -0.000 0.000 0.219 123 A C 2.647 180.321 177.584 0.151 0.000 1.169 123 A CA 2.554 54.528 52.037 -0.105 0.000 0.635 123 A CB -0.697 18.271 19.000 -0.053 0.000 0.810 123 A HN 0.844 nan 8.150 nan 0.000 0.446 124 S N 0.194 115.997 115.700 0.172 0.000 2.400 124 S HA -0.112 4.358 4.470 -0.000 0.000 0.232 124 S C 1.639 176.384 174.600 0.241 0.000 1.025 124 S CA 1.486 59.824 58.200 0.231 0.000 0.993 124 S CB -0.729 62.553 63.200 0.137 0.000 0.808 124 S HN 0.460 nan 8.310 nan 0.000 0.478 125 L N 0.726 122.071 121.223 0.205 0.000 2.551 125 L HA 0.064 4.404 4.340 -0.000 0.000 0.228 125 L C 2.225 179.155 176.870 0.101 0.000 1.153 125 L CA 0.825 55.756 54.840 0.151 0.000 0.851 125 L CB -0.658 41.481 42.059 0.134 0.000 0.959 125 L HN 0.482 nan 8.230 nan 0.000 0.451 126 H N -1.708 117.287 119.070 -0.126 0.000 2.547 126 H HA 0.039 4.595 4.556 -0.000 0.000 0.266 126 H C 1.243 176.168 175.328 -0.673 0.000 0.988 126 H CA 0.653 56.463 56.048 -0.397 0.000 1.147 126 H CB 0.457 29.908 29.762 -0.519 0.000 1.365 126 H HN 0.361 nan 8.280 nan 0.000 0.589 127 F N -0.352 119.613 119.950 0.026 0.000 2.699 127 F HA 0.423 4.950 4.527 -0.000 0.000 0.295 127 F C 0.865 176.576 175.800 -0.149 0.000 1.052 127 F CA -0.034 57.923 58.000 -0.071 0.000 1.239 127 F CB 0.996 39.935 39.000 -0.102 0.000 1.018 127 F HN -0.049 nan 8.300 nan 0.000 0.627 128 A N 0.445 123.283 122.820 0.030 0.000 2.574 128 A HA 0.653 4.973 4.320 -0.000 0.000 0.297 128 A C -2.656 174.948 177.584 0.033 0.000 1.062 128 A CA -1.406 50.584 52.037 -0.077 0.000 0.686 128 A CB 0.616 19.390 19.000 -0.376 0.000 1.285 128 A HN -0.163 nan 8.150 nan 0.000 0.403 132 F N 4.694 124.662 119.950 0.030 0.000 2.529 132 F HA 0.301 4.828 4.527 0.000 0.000 0.365 132 F C -1.992 173.823 175.800 0.025 0.000 1.102 132 F CA -1.826 56.191 58.000 0.029 0.000 1.271 132 F CB 0.666 39.688 39.000 0.038 0.000 1.120 132 F HN -0.204 nan 8.300 nan 0.000 0.579 133 P HA 0.241 nan 4.420 nan 0.000 0.285 133 P C -1.541 175.805 177.300 0.077 0.000 1.259 133 P CA -0.522 62.502 63.100 -0.126 0.000 0.794 133 P CB 1.349 32.908 31.700 -0.235 0.000 0.940 134 A N 3.454 126.331 122.820 0.096 0.000 2.666 134 A HA 0.417 4.737 4.320 -0.000 0.000 0.312 134 A C -0.131 177.484 177.584 0.052 0.000 1.471 134 A CA -0.369 51.732 52.037 0.106 0.000 1.134 134 A CB -0.555 18.484 19.000 0.066 0.000 1.129 134 A HN 0.460 nan 8.150 nan 0.000 0.539 135 V N 4.868 124.823 119.914 0.069 0.000 2.735 135 V HA 0.660 4.780 4.120 -0.000 0.000 0.310 135 V C -2.469 173.659 176.094 0.057 0.000 1.061 135 V CA -2.095 60.230 62.300 0.042 0.000 0.913 135 V CB 2.618 34.451 31.823 0.018 0.000 1.005 135 V HN 0.722 nan 8.190 nan 0.000 0.428 136 P HA 0.176 nan 4.420 nan 0.000 0.274 136 P C -0.820 176.523 177.300 0.073 0.000 1.237 136 P CA -0.064 63.062 63.100 0.043 0.000 0.793 136 P CB 0.614 32.322 31.700 0.014 0.000 0.977 137 D N 0.378 120.822 120.400 0.074 0.000 2.488 137 D HA -0.085 4.555 4.640 -0.000 0.000 0.238 137 D C 0.816 177.183 176.300 0.112 0.000 1.138 137 D CA -0.074 53.987 54.000 0.102 0.000 0.873 137 D CB 0.070 40.921 40.800 0.085 0.000 1.183 137 D HN 0.239 nan 8.370 nan 0.000 0.458 138 F N 2.691 122.651 119.950 0.015 0.000 2.186 138 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 138 F C 1.701 177.506 175.800 0.009 0.000 1.090 138 F CA 1.323 59.328 58.000 0.009 0.000 1.307 138 F CB 0.093 39.096 39.000 0.005 0.000 1.019 138 F HN 0.450 nan 8.300 nan 0.000 0.489 139 D N -0.155 120.311 120.400 0.111 0.000 2.117 139 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 139 D C 2.543 178.809 176.300 -0.057 0.000 0.987 139 D CA 1.514 55.528 54.000 0.023 0.000 0.829 139 D CB -0.595 40.244 40.800 0.066 0.000 0.961 139 D HN 0.216 nan 8.370 nan 0.000 0.460 140 V N 1.590 121.484 119.914 -0.032 0.000 2.343 140 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 140 V C 2.578 178.620 176.094 -0.087 0.000 1.051 140 V CA 1.751 64.028 62.300 -0.039 0.000 1.036 140 V CB -0.814 31.008 31.823 -0.002 0.000 0.654 140 V HN 0.171 nan 8.190 nan 0.000 0.451 141 A N -0.260 122.479 122.820 -0.135 0.000 1.933 141 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 141 A C 2.394 179.837 177.584 -0.235 0.000 1.175 141 A CA 2.544 54.474 52.037 -0.179 0.000 0.628 141 A CB -0.915 17.951 19.000 -0.223 0.000 0.814 141 A HN 0.513 nan 8.150 nan 0.000 0.444 142 T N 0.389 114.744 114.554 -0.331 0.000 2.737 142 T HA 0.226 4.576 4.350 -0.000 0.000 0.265 142 T C 1.386 175.999 174.700 -0.145 0.000 1.038 142 T CA 0.828 62.753 62.100 -0.291 0.000 1.144 142 T CB -0.543 68.126 68.868 -0.331 0.000 0.866 142 T HN 0.665 nan 8.240 nan 0.000 0.434 146 A N 1.655 124.441 122.820 -0.056 0.000 1.877 146 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 146 A C 2.268 179.831 177.584 -0.035 0.000 1.186 146 A CA 2.139 54.150 52.037 -0.042 0.000 0.620 146 A CB -0.757 18.220 19.000 -0.039 0.000 0.822 146 A HN 0.479 nan 8.150 nan 0.000 0.443 147 A N -0.210 122.588 122.820 -0.035 0.000 1.933 147 A HA 0.178 4.498 4.320 -0.000 0.000 0.218 147 A C 2.485 180.052 177.584 -0.028 0.000 1.175 147 A CA 2.043 54.063 52.037 -0.029 0.000 0.628 147 A CB -0.950 18.034 19.000 -0.027 0.000 0.814 147 A HN 1.022 nan 8.150 nan 0.000 0.444 148 A N -0.712 122.089 122.820 -0.032 0.000 1.902 148 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 148 A C 2.121 179.685 177.584 -0.034 0.000 1.181 148 A CA 1.656 53.674 52.037 -0.032 0.000 0.623 148 A CB -0.588 18.391 19.000 -0.035 0.000 0.818 148 A HN 0.632 nan 8.150 nan 0.000 0.443 149 Q N -0.643 119.134 119.800 -0.039 0.000 2.084 149 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 149 Q C 1.894 177.876 176.000 -0.029 0.000 0.978 149 Q CA 1.731 57.511 55.803 -0.038 0.000 0.844 149 Q CB -0.180 28.535 28.738 -0.038 0.000 0.898 149 Q HN 0.769 nan 8.270 nan 0.000 0.426 150 E N 0.078 120.263 120.200 -0.025 0.000 2.268 150 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 150 E C 1.908 178.498 176.600 -0.018 0.000 0.995 150 E CA 1.098 57.486 56.400 -0.020 0.000 0.836 150 E CB 0.072 29.761 29.700 -0.018 0.000 0.763 150 E HN 0.304 nan 8.360 nan 0.000 0.491 151 S N -1.125 114.563 115.700 -0.020 0.000 2.515 151 S HA 0.051 4.521 4.470 -0.000 0.000 0.231 151 S C 1.742 176.333 174.600 -0.016 0.000 0.987 151 S CA 0.567 58.757 58.200 -0.017 0.000 0.936 151 S CB 0.208 63.398 63.200 -0.017 0.000 0.766 151 S HN 0.380 nan 8.310 nan 0.000 0.528 152 G N 0.713 109.502 108.800 -0.019 0.000 2.217 152 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.246 152 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.246 152 G C 0.343 175.231 174.900 -0.021 0.000 0.990 152 G CA 0.017 45.106 45.100 -0.018 0.000 0.627 152 G HN 1.340 nan 8.290 nan 0.000 0.522 153 A N 0.374 123.180 122.820 -0.024 0.000 2.425 153 A HA 0.599 4.919 4.320 -0.000 0.000 0.242 153 A C 0.858 178.412 177.584 -0.050 0.000 1.077 153 A CA 1.240 53.260 52.037 -0.027 0.000 0.781 153 A CB 0.180 19.166 19.000 -0.022 0.000 1.020 153 A HN 0.852 nan 8.150 nan 0.000 0.494 154 T N 1.610 116.128 114.554 -0.060 0.000 2.834 154 T HA 0.415 4.765 4.350 -0.000 0.000 0.298 154 T C -0.023 174.550 174.700 -0.212 0.000 0.966 154 T CA -0.016 62.005 62.100 -0.131 0.000 1.141 154 T CB 0.233 69.032 68.868 -0.115 0.000 0.905 154 T HN 0.430 nan 8.240 nan 0.000 0.535 155 V N 5.408 125.161 119.914 -0.267 0.000 2.459 155 V HA 0.418 4.538 4.120 -0.000 0.000 0.295 155 V C 0.056 175.931 176.094 -0.366 0.000 1.029 155 V CA -0.936 61.227 62.300 -0.229 0.000 0.874 155 V CB 1.288 33.043 31.823 -0.114 0.000 0.985 155 V HN 0.861 nan 8.190 nan 0.000 0.438 159 V N 0.609 120.501 119.914 -0.037 0.000 2.583 159 V HA 0.539 4.658 4.120 -0.000 0.000 0.287 159 V C 0.446 176.465 176.094 -0.125 0.000 1.051 159 V CA 0.050 62.305 62.300 -0.075 0.000 1.010 159 V CB 1.302 33.078 31.823 -0.078 0.000 0.988 159 V HN 0.750 nan 8.190 nan 0.000 0.478 160 T N 4.117 118.586 114.554 -0.142 0.000 2.823 160 T HA 0.623 4.973 4.350 -0.000 0.000 0.279 160 T C 0.037 174.582 174.700 -0.259 0.000 0.998 160 T CA -0.258 61.734 62.100 -0.180 0.000 0.994 160 T CB 1.546 70.349 68.868 -0.108 0.000 0.960 160 T HN 0.899 nan 8.240 nan 0.000 0.448 161 A N 2.468 125.058 122.820 -0.384 0.000 2.309 161 A HA 0.591 4.910 4.320 -0.000 0.000 0.290 161 A C 0.416 177.944 177.584 -0.092 0.000 1.206 161 A CA -0.433 51.349 52.037 -0.425 0.000 0.850 161 A CB 0.327 18.840 19.000 -0.812 0.000 1.118 161 A HN 0.636 nan 8.150 nan 0.000 0.523 162 S N 2.146 117.806 115.700 -0.067 0.000 2.520 162 S HA 0.520 4.990 4.470 -0.000 0.000 0.324 162 S C -0.105 174.516 174.600 0.035 0.000 1.069 162 S CA -0.328 57.875 58.200 0.005 0.000 1.121 162 S CB 0.350 63.539 63.200 -0.017 0.000 0.971 162 S HN 0.960 nan 8.310 nan 0.000 0.463 163 S N 3.262 118.983 115.700 0.036 0.000 2.501 163 S HA 0.374 4.844 4.470 -0.000 0.000 0.301 163 S C 0.413 174.993 174.600 -0.033 0.000 1.096 163 S CA -0.626 57.562 58.200 -0.019 0.000 1.063 163 S CB 1.212 64.323 63.200 -0.149 0.000 1.042 163 S HN 0.707 nan 8.310 nan 0.000 0.494 164 D N 1.921 122.309 120.400 -0.021 0.000 2.348 164 D HA 0.096 4.736 4.640 -0.000 0.000 0.216 164 D C 0.868 177.153 176.300 -0.026 0.000 0.970 164 D CA 0.887 54.883 54.000 -0.007 0.000 0.889 164 D CB 0.167 40.983 40.800 0.027 0.000 0.912 164 D HN 0.724 nan 8.370 nan 0.000 0.524 165 T N -3.854 110.647 114.554 -0.090 0.000 2.930 165 T HA 0.320 4.670 4.350 -0.000 0.000 0.290 165 T C 0.478 175.113 174.700 -0.108 0.000 1.052 165 T CA -0.889 61.175 62.100 -0.060 0.000 1.017 165 T CB 1.296 70.119 68.868 -0.074 0.000 1.137 165 T HN -0.110 nan 8.240 nan 0.000 0.511 166 F N -0.585 119.229 119.950 -0.226 0.000 2.530 166 F HA 0.280 4.807 4.527 -0.000 0.000 0.292 166 F C 0.986 176.458 175.800 -0.547 0.000 1.109 166 F CA 0.338 58.092 58.000 -0.410 0.000 1.450 166 F CB 0.030 38.735 39.000 -0.492 0.000 1.114 166 F HN 0.668 nan 8.300 nan 0.000 0.560 167 Y N 0.924 121.193 120.300 -0.053 0.000 2.344 167 Y HA 0.153 4.703 4.550 -0.000 0.000 0.261 167 Y C -0.493 175.237 175.900 -0.282 0.000 1.080 167 Y CA 0.467 58.496 58.100 -0.119 0.000 1.151 167 Y CB -1.770 36.701 38.460 0.019 0.000 1.059 167 Y HN -0.231 nan 8.280 nan 0.000 0.490 168 P HA -0.085 nan 4.420 nan 0.000 0.219 168 P C 1.401 178.432 177.300 -0.448 0.000 1.150 168 P CA 2.132 65.097 63.100 -0.225 0.000 0.814 168 P CB -0.196 31.438 31.700 -0.111 0.000 0.787 169 G N -0.094 108.317 108.800 -0.647 0.000 2.598 169 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 169 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 169 G C 1.295 175.718 174.900 -0.796 0.000 1.131 169 G CA 0.202 44.615 45.100 -1.145 0.000 0.785 169 G HN 0.368 nan 8.290 nan 0.000 0.539 170 Q N -0.412 118.910 119.800 -0.797 0.000 2.189 170 Q HA 0.201 4.541 4.340 -0.000 0.000 0.221 170 Q C 0.009 175.647 176.000 -0.604 0.000 0.848 170 Q CA -0.286 54.801 55.803 -1.193 0.000 1.007 170 Q CB 0.408 28.315 28.738 -1.385 0.000 1.116 170 Q HN 0.605 nan 8.270 nan 0.000 0.481 171 E N 2.014 121.987 120.200 -0.378 0.000 2.238 171 E HA -0.219 4.131 4.350 -0.000 0.000 0.219 171 E C -0.880 175.542 176.600 -0.297 0.000 1.275 171 E CA 0.007 56.247 56.400 -0.266 0.000 0.714 171 E CB -0.087 29.601 29.700 -0.019 0.000 1.154 171 E HN 0.220 nan 8.360 nan 0.000 0.363 172 R N 0.324 120.635 120.500 -0.314 0.000 2.308 172 R HA 0.128 4.468 4.340 -0.000 0.000 0.305 172 R C 0.242 176.393 176.300 -0.248 0.000 1.053 172 R CA 0.013 56.022 56.100 -0.151 0.000 0.957 172 R CB 0.294 30.594 30.300 -0.001 0.000 1.022 172 R HN 0.268 nan 8.270 nan 0.000 0.461 173 Y N -0.451 119.882 120.300 0.054 0.000 2.462 173 Y HA 0.101 4.651 4.550 -0.000 0.000 0.253 173 Y C 0.302 176.229 175.900 0.045 0.000 1.095 173 Y CA -0.141 57.984 58.100 0.042 0.000 1.283 173 Y CB 0.706 39.181 38.460 0.025 0.000 1.138 173 Y HN 0.380 nan 8.280 nan 0.000 0.522 174 D N 1.805 122.319 120.400 0.191 0.000 2.671 174 D HA 0.068 4.708 4.640 -0.000 0.000 0.228 174 D C 0.474 176.837 176.300 0.104 0.000 1.102 174 D CA 0.417 54.502 54.000 0.141 0.000 1.044 174 D CB -0.210 40.676 40.800 0.142 0.000 1.113 174 D HN 0.278 nan 8.370 nan 0.000 0.480 175 T N -3.639 110.948 114.554 0.055 0.000 2.831 175 T HA 0.292 4.641 4.350 -0.000 0.000 0.287 175 T C 1.014 175.727 174.700 0.022 0.000 1.070 175 T CA -0.937 61.150 62.100 -0.022 0.000 1.010 175 T CB 0.713 69.540 68.868 -0.069 0.000 1.264 175 T HN 0.046 nan 8.240 nan 0.000 0.532 176 F N 1.518 121.396 119.950 -0.119 0.000 2.065 176 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 176 F C 2.519 178.298 175.800 -0.035 0.000 1.112 176 F CA 2.543 60.498 58.000 -0.075 0.000 1.212 176 F CB -0.384 38.562 39.000 -0.090 0.000 0.975 176 F HN 0.806 nan 8.300 nan 0.000 0.476 177 T N -3.057 111.284 114.554 -0.354 0.000 3.035 177 T HA 0.269 4.619 4.350 -0.000 0.000 0.259 177 T C 1.729 176.318 174.700 -0.184 0.000 1.078 177 T CA 0.670 62.512 62.100 -0.430 0.000 1.132 177 T CB -0.194 68.543 68.868 -0.218 0.000 0.900 177 T HN 0.782 nan 8.240 nan 0.000 0.480 178 G N 1.565 110.327 108.800 -0.063 0.000 2.148 178 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.254 178 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.254 178 G C 0.078 175.068 174.900 0.150 0.000 0.981 178 G CA 0.095 45.227 45.100 0.053 0.000 0.670 178 G HN 0.724 nan 8.290 nan 0.000 0.528 179 R N -1.098 119.446 120.500 0.073 0.000 2.778 179 R HA 0.720 5.060 4.340 -0.000 0.000 0.277 179 R C -0.743 175.570 176.300 0.021 0.000 0.977 179 R CA -0.782 55.382 56.100 0.107 0.000 0.950 179 R CB 2.515 32.847 30.300 0.053 0.000 1.165 179 R HN 0.092 nan 8.270 nan 0.000 0.474 180 V N 2.280 122.222 119.914 0.046 0.000 2.656 180 V HA 0.237 4.357 4.120 -0.000 0.000 0.307 180 V C -0.137 176.007 176.094 0.083 0.000 1.051 180 V CA -0.870 61.408 62.300 -0.037 0.000 0.893 180 V CB 2.116 33.792 31.823 -0.245 0.000 0.999 180 V HN 0.517 nan 8.190 nan 0.000 0.426 181 V N 5.384 125.366 119.914 0.113 0.000 2.963 181 V HA 0.162 4.282 4.120 -0.000 0.000 0.306 181 V C 1.761 177.920 176.094 0.108 0.000 1.077 181 V CA 0.537 62.907 62.300 0.116 0.000 1.124 181 V CB 1.145 33.052 31.823 0.140 0.000 0.987 181 V HN 0.958 nan 8.190 nan 0.000 0.487 182 R N 3.453 123.989 120.500 0.059 0.000 2.113 182 R HA -0.223 4.117 4.340 -0.000 0.000 0.244 182 R C 2.295 178.579 176.300 -0.028 0.000 1.142 182 R CA 2.516 58.631 56.100 0.025 0.000 0.953 182 R CB -0.400 29.905 30.300 0.008 0.000 0.860 182 R HN 0.842 nan 8.270 nan 0.000 0.438 183 R N -0.533 119.913 120.500 -0.090 0.000 2.133 183 R HA -0.186 4.153 4.340 -0.000 0.000 0.247 183 R C 1.296 177.352 176.300 -0.406 0.000 1.151 183 R CA 2.128 58.055 56.100 -0.289 0.000 0.971 183 R CB -0.283 29.757 30.300 -0.432 0.000 0.866 183 R HN 0.337 nan 8.270 nan 0.000 0.447 184 F N 0.573 120.540 119.950 0.028 0.000 2.695 184 F HA 0.222 4.749 4.527 -0.000 0.000 0.303 184 F C 0.369 176.171 175.800 0.003 0.000 1.091 184 F CA -0.437 57.577 58.000 0.024 0.000 1.300 184 F CB 0.415 39.431 39.000 0.026 0.000 1.071 184 F HN -0.055 nan 8.300 nan 0.000 0.578 185 Q N 0.601 120.478 119.800 0.129 0.000 2.255 185 Q HA 0.295 4.635 4.340 -0.000 0.000 0.280 185 Q C 1.223 177.262 176.000 0.065 0.000 1.068 185 Q CA 0.850 56.734 55.803 0.135 0.000 0.911 185 Q CB 0.518 29.326 28.738 0.116 0.000 1.157 185 Q HN 0.523 nan 8.270 nan 0.000 0.380 186 G N 1.906 110.759 108.800 0.088 0.000 2.179 186 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.260 186 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.260 186 G C 0.354 175.200 174.900 -0.090 0.000 0.977 186 G CA 0.272 45.376 45.100 0.007 0.000 0.641 186 G HN 0.725 nan 8.290 nan 0.000 0.533 190 E N 0.111 120.198 120.200 -0.188 0.000 2.070 190 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 190 E C 1.268 177.798 176.600 -0.117 0.000 1.004 190 E CA 2.209 58.453 56.400 -0.260 0.000 0.805 190 E CB -0.241 29.129 29.700 -0.550 0.000 0.744 190 E HN 0.499 nan 8.360 nan 0.000 0.451 191 W N 0.719 122.029 121.300 0.018 0.000 2.388 191 W HA -0.137 4.523 4.660 -0.000 0.000 0.294 191 W C 2.651 179.136 176.519 -0.056 0.000 1.212 191 W CA 0.391 57.712 57.345 -0.040 0.000 1.271 191 W CB -0.149 29.239 29.460 -0.121 0.000 1.126 191 W HN 0.188 nan 8.180 nan 0.000 0.535 192 Q N 0.488 120.377 119.800 0.149 0.000 2.030 192 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 192 Q C 0.701 176.742 176.000 0.069 0.000 0.986 192 Q CA 1.046 56.898 55.803 0.081 0.000 0.843 192 Q CB -0.495 28.278 28.738 0.058 0.000 0.904 192 Q HN 0.128 nan 8.270 nan 0.000 0.420 196 V N 2.288 122.212 119.914 0.016 0.000 2.599 196 V HA 0.097 4.217 4.120 -0.000 0.000 0.300 196 V C 1.828 177.858 176.094 -0.108 0.000 1.034 196 V CA 0.380 62.637 62.300 -0.071 0.000 1.115 196 V CB 1.220 32.974 31.823 -0.116 0.000 0.934 196 V HN 0.288 nan 8.190 nan 0.000 0.485 197 L N 3.871 125.012 121.223 -0.136 0.000 2.162 197 L HA 0.133 4.472 4.340 -0.000 0.000 0.205 197 L C 0.884 177.637 176.870 -0.195 0.000 1.086 197 L CA 1.090 55.833 54.840 -0.160 0.000 0.778 197 L CB -0.230 41.744 42.059 -0.142 0.000 0.928 197 L HN 1.015 nan 8.230 nan 0.000 0.446 198 N N -2.930 115.630 118.700 -0.235 0.000 3.046 198 N HA 0.354 5.094 4.740 -0.000 0.000 0.243 198 N C -1.384 173.939 175.510 -0.312 0.000 1.452 198 N CA -0.809 52.115 53.050 -0.210 0.000 0.882 198 N CB 0.953 39.374 38.487 -0.111 0.000 1.425 198 N HN -0.288 nan 8.380 nan 0.000 0.517 199 F N -0.099 119.794 119.950 -0.095 0.000 2.492 199 F HA 0.604 5.131 4.527 -0.000 0.000 0.327 199 F C 0.029 175.767 175.800 -0.105 0.000 1.079 199 F CA 0.012 57.941 58.000 -0.119 0.000 0.967 199 F CB 1.820 40.731 39.000 -0.149 0.000 1.169 199 F HN 0.834 nan 8.300 nan 0.000 0.472 203 S N 0.852 116.547 115.700 -0.008 0.000 2.368 203 S HA -0.051 4.419 4.470 -0.000 0.000 0.224 203 S C 2.211 176.800 174.600 -0.018 0.000 1.029 203 S CA 1.059 59.250 58.200 -0.016 0.000 0.988 203 S CB -0.226 62.964 63.200 -0.018 0.000 0.838 203 S HN 0.281 nan 8.310 nan 0.000 0.462 204 A N 1.760 124.574 122.820 -0.010 0.000 1.908 204 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 204 A C 2.446 180.033 177.584 0.004 0.000 1.181 204 A CA 2.257 54.297 52.037 0.004 0.000 0.627 204 A CB -1.737 17.272 19.000 0.014 0.000 0.818 204 A HN 0.601 nan 8.150 nan 0.000 0.445 205 T N 0.027 114.578 114.554 -0.005 0.000 2.701 205 T HA -0.124 4.226 4.350 -0.000 0.000 0.263 205 T C 1.874 176.506 174.700 -0.113 0.000 1.040 205 T CA 1.461 63.549 62.100 -0.021 0.000 1.147 205 T CB -0.465 68.397 68.868 -0.010 0.000 0.865 205 T HN 0.357 nan 8.240 nan 0.000 0.426 206 L N 1.195 122.352 121.223 -0.110 0.000 1.990 206 L HA -0.063 4.277 4.340 -0.000 0.000 0.213 206 L C 2.180 178.955 176.870 -0.159 0.000 1.072 206 L CA 1.765 56.508 54.840 -0.162 0.000 0.755 206 L CB -0.777 41.223 42.059 -0.098 0.000 0.889 206 L HN 0.254 nan 8.230 nan 0.000 0.432 207 L N -1.075 120.102 121.223 -0.078 0.000 2.056 207 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 207 L C 1.318 178.181 176.870 -0.013 0.000 1.078 207 L CA 0.820 55.642 54.840 -0.030 0.000 0.749 207 L CB -1.215 40.850 42.059 0.009 0.000 0.901 207 L HN 0.289 nan 8.230 nan 0.000 0.433 211 A N 1.370 124.188 122.820 -0.005 0.000 2.076 211 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 211 A C 1.888 179.536 177.584 0.107 0.000 1.160 211 A CA 2.493 54.608 52.037 0.129 0.000 0.653 211 A CB -0.500 18.685 19.000 0.307 0.000 0.801 211 A HN 1.087 nan 8.150 nan 0.000 0.455 212 S N -2.327 113.299 115.700 -0.122 0.000 2.540 212 S HA 0.217 4.687 4.470 -0.000 0.000 0.218 212 S C 0.841 175.372 174.600 -0.115 0.000 0.977 212 S CA 0.558 58.596 58.200 -0.270 0.000 0.918 212 S CB 0.228 63.060 63.200 -0.613 0.000 0.806 212 S HN 0.260 nan 8.310 nan 0.000 0.496 213 S N 0.560 116.215 115.700 -0.075 0.000 2.819 213 S HA 0.549 5.019 4.470 -0.000 0.000 0.249 213 S C 1.013 175.610 174.600 -0.005 0.000 1.030 213 S CA -0.114 58.062 58.200 -0.041 0.000 1.052 213 S CB 0.672 63.825 63.200 -0.078 0.000 1.017 213 S HN 0.986 nan 8.310 nan 0.000 0.576 214 G N 1.945 110.755 108.800 0.016 0.000 2.176 214 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.252 214 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.252 214 G C -0.197 174.735 174.900 0.053 0.000 1.024 214 G CA 0.130 45.253 45.100 0.039 0.000 0.755 214 G HN 0.472 nan 8.290 nan 0.000 0.507 215 L N -0.914 120.340 121.223 0.051 0.000 2.334 215 L HA 0.627 4.967 4.340 -0.000 0.000 0.273 215 L C 0.392 177.331 176.870 0.114 0.000 1.013 215 L CA -1.131 53.775 54.840 0.111 0.000 0.816 215 L CB 1.783 43.911 42.059 0.115 0.000 1.278 215 L HN -0.014 nan 8.230 nan 0.000 0.431 216 K N 1.748 122.241 120.400 0.154 0.000 2.183 216 K HA 0.789 5.109 4.320 -0.000 0.000 0.274 216 K C -0.751 175.947 176.600 0.164 0.000 1.009 216 K CA -0.320 56.041 56.287 0.123 0.000 0.888 216 K CB 1.872 34.424 32.500 0.087 0.000 1.078 216 K HN 0.674 nan 8.250 nan 0.000 0.459 217 A N 1.644 124.530 122.820 0.111 0.000 2.572 217 A HA 0.884 5.204 4.320 -0.000 0.000 0.295 217 A C -0.870 176.749 177.584 0.058 0.000 1.072 217 A CA -0.580 51.522 52.037 0.107 0.000 0.691 217 A CB 2.072 21.108 19.000 0.060 0.000 1.291 217 A HN 0.742 nan 8.150 nan 0.000 0.404 218 G N -1.096 107.733 108.800 0.048 0.000 2.660 218 G HA2 0.562 4.522 3.960 -0.000 0.000 0.290 218 G HA3 0.562 4.522 3.960 -0.000 0.000 0.290 218 G C -1.471 173.438 174.900 0.016 0.000 1.432 218 G CA -0.301 44.810 45.100 0.018 0.000 0.807 218 G HN 1.247 nan 8.290 nan 0.000 0.485 219 C N -0.042 119.259 119.300 0.001 0.000 2.482 219 C HA 0.802 5.262 4.460 -0.000 0.000 0.317 219 C C -0.123 174.863 174.990 -0.007 0.000 1.197 219 C CA -0.674 58.344 59.018 0.001 0.000 1.432 219 C CB 0.630 28.368 27.740 -0.004 0.000 2.062 219 C HN 0.723 nan 8.230 nan 0.000 0.471 220 V N 2.921 122.832 119.914 -0.004 0.000 2.735 220 V HA 0.959 5.079 4.120 -0.000 0.000 0.310 220 V C -0.479 175.613 176.094 -0.003 0.000 1.061 220 V CA 0.046 62.342 62.300 -0.007 0.000 0.913 220 V CB 1.882 33.698 31.823 -0.012 0.000 1.005 220 V HN 1.218 nan 8.190 nan 0.000 0.428 221 A N 4.070 126.889 122.820 -0.002 0.000 2.449 221 A HA 0.879 5.199 4.320 -0.000 0.000 0.302 221 A C -0.095 177.491 177.584 0.002 0.000 1.048 221 A CA -0.139 51.898 52.037 -0.000 0.000 0.708 221 A CB 1.731 20.730 19.000 -0.001 0.000 1.274 221 A HN 1.550 nan 8.150 nan 0.000 0.410 222 G N 0.298 109.097 108.800 -0.001 0.000 2.372 222 G HA2 0.503 4.463 3.960 -0.000 0.000 0.283 222 G HA3 0.503 4.463 3.960 -0.000 0.000 0.283 222 G C -0.354 174.545 174.900 -0.002 0.000 1.177 222 G CA -0.274 44.826 45.100 0.000 0.000 0.842 222 G HN 0.902 nan 8.290 nan 0.000 0.503 223 V N 3.470 123.385 119.914 0.002 0.000 2.427 223 V HA 0.112 4.232 4.120 -0.000 0.000 0.268 223 V C 1.035 177.120 176.094 -0.015 0.000 1.046 223 V CA -0.106 62.190 62.300 -0.008 0.000 0.970 223 V CB 0.723 32.539 31.823 -0.011 0.000 1.001 223 V HN 0.774 nan 8.190 nan 0.000 0.476 224 I N 3.106 123.663 120.570 -0.022 0.000 4.139 224 I HA 0.547 4.717 4.170 -0.000 0.000 0.335 224 I C 0.322 176.412 176.117 -0.045 0.000 1.327 224 I CA 0.735 62.009 61.300 -0.043 0.000 1.112 224 I CB 0.341 38.310 38.000 -0.051 0.000 1.058 224 I HN 0.458 nan 8.210 nan 0.000 0.396 225 I N 0.122 120.681 120.570 -0.018 0.000 2.984 225 I HA 0.416 4.586 4.170 -0.000 0.000 0.303 225 I C -1.967 174.151 176.117 0.001 0.000 1.381 225 I CA -0.707 60.592 61.300 -0.002 0.000 0.988 225 I CB 2.226 40.234 38.000 0.013 0.000 1.307 225 I HN 0.026 nan 8.210 nan 0.000 0.460 226 N N 3.951 122.657 118.700 0.010 0.000 2.448 226 N HA 0.314 5.054 4.740 -0.000 0.000 0.279 226 N C 0.295 175.815 175.510 0.018 0.000 1.025 226 N CA -0.417 52.633 53.050 0.001 0.000 0.898 226 N CB 2.120 40.600 38.487 -0.011 0.000 1.303 226 N HN 0.613 nan 8.380 nan 0.000 0.495 227 R N 1.421 121.934 120.500 0.022 0.000 2.139 227 R HA -0.098 4.241 4.340 -0.000 0.000 0.243 227 R C 1.699 178.023 176.300 0.041 0.000 1.145 227 R CA 2.477 58.601 56.100 0.040 0.000 0.976 227 R CB -0.267 30.071 30.300 0.064 0.000 0.866 227 R HN 0.714 nan 8.270 nan 0.000 0.449 228 T N -4.088 110.483 114.554 0.029 0.000 3.023 228 T HA 0.276 4.626 4.350 -0.000 0.000 0.253 228 T C -0.298 174.418 174.700 0.026 0.000 1.038 228 T CA -0.332 61.786 62.100 0.030 0.000 0.962 228 T CB 0.287 69.170 68.868 0.025 0.000 1.018 228 T HN 0.139 nan 8.240 nan 0.000 0.521 236 A N 1.264 124.169 122.820 0.142 0.000 3.091 236 A HA 0.138 4.458 4.320 -0.000 0.000 0.264 236 A C 1.235 178.854 177.584 0.058 0.000 1.673 236 A CA 0.140 52.248 52.037 0.118 0.000 1.362 236 A CB -0.799 18.238 19.000 0.062 0.000 1.137 236 A HN 0.689 nan 8.150 nan 0.000 0.617 237 T N 1.191 115.791 114.554 0.075 0.000 2.849 237 T HA -0.127 4.223 4.350 -0.000 0.000 0.270 237 T C 1.899 176.582 174.700 -0.029 0.000 1.066 237 T CA 1.308 63.425 62.100 0.029 0.000 1.130 237 T CB -0.342 68.560 68.868 0.058 0.000 0.864 237 T HN 0.500 nan 8.240 nan 0.000 0.481 238 L N 0.790 121.958 121.223 -0.092 0.000 2.012 238 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 238 L C 2.559 179.398 176.870 -0.052 0.000 1.073 238 L CA 1.721 56.496 54.840 -0.108 0.000 0.748 238 L CB -1.060 40.895 42.059 -0.175 0.000 0.891 238 L HN 0.210 nan 8.230 nan 0.000 0.431 239 K N 0.120 120.502 120.400 -0.030 0.000 2.148 239 K HA -0.174 4.146 4.320 -0.000 0.000 0.204 239 K C 1.960 178.552 176.600 -0.013 0.000 1.050 239 K CA 0.840 57.117 56.287 -0.017 0.000 0.942 239 K CB -0.053 32.444 32.500 -0.005 0.000 0.724 239 K HN 0.419 nan 8.250 nan 0.000 0.446 240 E N 0.166 120.361 120.200 -0.009 0.000 2.072 240 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 240 E C 1.425 178.019 176.600 -0.010 0.000 0.985 240 E CA 1.392 57.788 56.400 -0.006 0.000 0.801 240 E CB 0.183 29.884 29.700 0.001 0.000 0.750 240 E HN 0.136 nan 8.360 nan 0.000 0.452 241 T N 0.532 115.077 114.554 -0.015 0.000 2.777 241 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 241 T C 1.590 176.280 174.700 -0.017 0.000 1.040 241 T CA 1.361 63.451 62.100 -0.016 0.000 1.141 241 T CB -0.222 68.633 68.868 -0.021 0.000 0.868 241 T HN 0.154 nan 8.240 nan 0.000 0.444 242 E N 1.356 121.543 120.200 -0.021 0.000 2.033 242 E HA -0.098 4.252 4.350 -0.000 0.000 0.199 242 E C 2.328 178.917 176.600 -0.017 0.000 1.011 242 E CA 1.482 57.870 56.400 -0.020 0.000 0.815 242 E CB -0.569 29.118 29.700 -0.022 0.000 0.755 242 E HN 0.445 nan 8.360 nan 0.000 0.451 243 A N 0.527 123.338 122.820 -0.016 0.000 1.902 243 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 243 A C 2.221 179.796 177.584 -0.014 0.000 1.181 243 A CA 1.956 53.984 52.037 -0.015 0.000 0.623 243 A CB -0.610 18.382 19.000 -0.013 0.000 0.818 243 A HN 0.225 nan 8.150 nan 0.000 0.443 244 R N -0.201 120.292 120.500 -0.012 0.000 2.081 244 R HA -0.110 4.229 4.340 -0.000 0.000 0.235 244 R C 2.265 178.557 176.300 -0.013 0.000 1.131 244 R CA 1.830 57.923 56.100 -0.012 0.000 0.960 244 R CB -0.345 29.949 30.300 -0.010 0.000 0.856 244 R HN 0.465 nan 8.270 nan 0.000 0.436 245 S N 1.137 116.829 115.700 -0.012 0.000 2.370 245 S HA -0.155 4.315 4.470 -0.000 0.000 0.226 245 S C 1.895 176.487 174.600 -0.013 0.000 1.033 245 S CA 1.594 59.787 58.200 -0.012 0.000 1.011 245 S CB -0.342 62.851 63.200 -0.010 0.000 0.852 245 S HN 0.587 nan 8.310 nan 0.000 0.457 246 I N -0.551 120.010 120.570 -0.015 0.000 2.500 246 I HA 0.005 4.175 4.170 -0.000 0.000 0.252 246 I C 1.944 178.051 176.117 -0.017 0.000 1.142 246 I CA 1.196 62.486 61.300 -0.017 0.000 1.451 246 I CB -0.283 37.704 38.000 -0.022 0.000 1.093 246 I HN 0.039 nan 8.210 nan 0.000 0.430 247 K N 1.442 121.832 120.400 -0.016 0.000 2.057 247 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 247 K C 2.148 178.738 176.600 -0.015 0.000 1.049 247 K CA 1.565 57.843 56.287 -0.015 0.000 0.931 247 K CB -0.262 32.230 32.500 -0.014 0.000 0.714 247 K HN 0.177 nan 8.250 nan 0.000 0.440 248 V N 0.579 120.484 119.914 -0.015 0.000 2.287 248 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 248 V C 2.086 178.170 176.094 -0.017 0.000 1.053 248 V CA 1.718 64.008 62.300 -0.017 0.000 1.027 248 V CB -0.251 31.562 31.823 -0.017 0.000 0.646 248 V HN 0.207 nan 8.190 nan 0.000 0.447 249 V N -0.601 119.304 119.914 -0.015 0.000 2.515 249 V HA -0.158 3.962 4.120 -0.000 0.000 0.250 249 V C 2.286 178.371 176.094 -0.016 0.000 1.058 249 V CA 1.935 64.226 62.300 -0.014 0.000 1.064 249 V CB 0.339 32.157 31.823 -0.010 0.000 0.675 249 V HN 0.399 nan 8.190 nan 0.000 0.461 250 V N 0.068 119.973 119.914 -0.016 0.000 2.358 250 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 250 V C 2.504 178.588 176.094 -0.017 0.000 1.047 250 V CA 2.111 64.401 62.300 -0.017 0.000 1.035 250 V CB -0.624 31.189 31.823 -0.016 0.000 0.658 250 V HN 0.658 nan 8.190 nan 0.000 0.452 251 E N 1.073 121.263 120.200 -0.017 0.000 2.110 251 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 251 E C 2.097 178.685 176.600 -0.019 0.000 0.988 251 E CA 1.633 58.023 56.400 -0.017 0.000 0.804 251 E CB -0.440 29.250 29.700 -0.017 0.000 0.745 251 E HN 0.508 nan 8.360 nan 0.000 0.458 252 A N 0.738 123.545 122.820 -0.021 0.000 1.930 252 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 252 A C 2.444 180.014 177.584 -0.023 0.000 1.175 252 A CA 1.895 53.917 52.037 -0.024 0.000 0.627 252 A CB -0.982 18.003 19.000 -0.025 0.000 0.815 252 A HN 0.385 nan 8.150 nan 0.000 0.443 253 A N 0.145 122.951 122.820 -0.022 0.000 1.908 253 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 253 A C 2.197 179.767 177.584 -0.023 0.000 1.181 253 A CA 2.079 54.101 52.037 -0.025 0.000 0.627 253 A CB -0.514 18.470 19.000 -0.027 0.000 0.818 253 A HN 0.591 nan 8.150 nan 0.000 0.445 254 R N 0.324 120.812 120.500 -0.019 0.000 2.083 254 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 254 R C 0.894 177.185 176.300 -0.015 0.000 1.137 254 R CA 1.636 57.727 56.100 -0.016 0.000 0.951 254 R CB -0.354 29.938 30.300 -0.014 0.000 0.851 254 R HN 0.521 nan 8.270 nan 0.000 0.434 257 L N 0.000 121.213 121.223 -0.017 0.000 2.949 257 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 257 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 257 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502