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 2oe2_1_A DATA FIRST_RESID 5 DATA SEQUENCE APDREKALEL AMAQIDKNFG KGSVMRLGEE VRQPISVIPT GSISLDVALG DATA SEQUENCE IGGLPRGRVI EIYGPESSGK TTVALHAVAN AQAAGGIAAF IDAEHALDPE DATA SEQUENCE YAKKLGVDTD SLLVSQPDTG EQALEIADML VRSGALDIIV IDSVAALVPR DATA SEQUENCE AEIEGEMGDS HVGLQARLMS QALRKMTGAL NNSGTTAIFI NQLREKIGVM DATA SEQUENCE FGSPETTTGG KALKFYASVR LDVRRIETLK DGTDAVGNRT RVKVVKNKVS DATA SEQUENCE PPFKQAEFDI LYGQGISREG SLIDMGVEHG FIRKSGSWFT YEGEQLGQGK DATA SEQUENCE ENARKFLLEN TDVANEIEKK IKEKLG 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.587 177.584 0.005 0.000 1.274 5 A CA 0.000 52.040 52.037 0.004 0.000 0.836 5 A CB 0.000 19.002 19.000 0.004 0.000 0.831 6 P HA 0.088 nan 4.420 nan 0.000 0.195 6 P C 0.693 177.996 177.300 0.006 0.000 1.086 6 P CA 1.304 64.407 63.100 0.005 0.000 0.798 6 P CB -0.247 31.456 31.700 0.005 0.000 0.679 7 D N -0.186 120.217 120.400 0.006 0.000 2.292 7 D HA -0.198 4.446 4.640 0.007 0.000 0.205 7 D C 1.981 178.285 176.300 0.007 0.000 0.994 7 D CA 1.893 55.897 54.000 0.006 0.000 0.897 7 D CB -0.155 40.648 40.800 0.006 0.000 0.907 7 D HN 0.269 nan 8.370 nan 0.000 0.467 8 R N 0.973 121.476 120.500 0.007 0.000 2.104 8 R HA -0.018 4.325 4.340 0.007 0.000 0.219 8 R C 2.314 178.619 176.300 0.008 0.000 1.150 8 R CA 1.579 57.683 56.100 0.007 0.000 0.900 8 R CB -1.608 28.696 30.300 0.006 0.000 0.804 8 R HN 0.216 nan 8.270 nan 0.000 0.448 9 E N 0.712 120.917 120.200 0.008 0.000 2.233 9 E HA -0.228 4.126 4.350 0.007 0.000 0.199 9 E C 2.460 179.066 176.600 0.010 0.000 1.004 9 E CA 2.247 58.653 56.400 0.009 0.000 0.819 9 E CB -0.345 29.360 29.700 0.008 0.000 0.738 9 E HN 0.706 nan 8.360 nan 0.000 0.478 10 K N 0.785 121.190 120.400 0.009 0.000 2.007 10 K HA 0.121 4.445 4.320 0.007 0.000 0.206 10 K C 2.227 178.833 176.600 0.011 0.000 1.047 10 K CA 1.379 57.672 56.287 0.010 0.000 0.937 10 K CB -0.941 31.564 32.500 0.009 0.000 0.718 10 K HN 0.197 nan 8.250 nan 0.000 0.438 11 A N 0.266 123.092 122.820 0.011 0.000 2.015 11 A HA 0.144 4.468 4.320 0.007 0.000 0.219 11 A C 2.353 179.945 177.584 0.014 0.000 1.163 11 A CA 1.597 53.641 52.037 0.012 0.000 0.646 11 A CB -0.378 18.628 19.000 0.011 0.000 0.806 11 A HN 0.473 nan 8.150 nan 0.000 0.448 12 L N -0.010 121.220 121.223 0.013 0.000 1.982 12 L HA -0.097 4.247 4.340 0.007 0.000 0.206 12 L C 2.340 179.220 176.870 0.016 0.000 1.078 12 L CA 2.574 57.422 54.840 0.014 0.000 0.749 12 L CB -0.799 41.267 42.059 0.012 0.000 0.894 12 L HN 0.574 nan 8.230 nan 0.000 0.436 13 E N -0.832 119.377 120.200 0.015 0.000 2.187 13 E HA -0.301 4.053 4.350 0.007 0.000 0.199 13 E C 2.102 178.714 176.600 0.019 0.000 1.004 13 E CA 2.244 58.654 56.400 0.017 0.000 0.813 13 E CB -0.172 29.537 29.700 0.015 0.000 0.736 13 E HN 0.514 nan 8.360 nan 0.000 0.468 14 L N 0.659 121.893 121.223 0.019 0.000 2.023 14 L HA 0.132 4.476 4.340 0.007 0.000 0.205 14 L C 2.787 179.672 176.870 0.026 0.000 1.073 14 L CA 2.168 57.020 54.840 0.020 0.000 0.745 14 L CB -2.006 40.064 42.059 0.018 0.000 0.900 14 L HN 0.399 nan 8.230 nan 0.000 0.435 15 A N -0.226 122.609 122.820 0.025 0.000 1.869 15 A HA -0.322 4.002 4.320 0.007 0.000 0.218 15 A C 2.437 180.045 177.584 0.040 0.000 1.203 15 A CA 2.570 54.626 52.037 0.031 0.000 0.638 15 A CB -0.738 18.277 19.000 0.025 0.000 0.831 15 A HN 0.751 nan 8.150 nan 0.000 0.450 16 M N -0.368 119.253 119.600 0.034 0.000 2.106 16 M HA -0.215 4.269 4.480 0.007 0.000 0.259 16 M C 2.478 178.808 176.300 0.051 0.000 1.068 16 M CA 1.615 56.938 55.300 0.039 0.000 1.100 16 M CB -0.672 31.946 32.600 0.029 0.000 1.351 16 M HN 0.492 nan 8.290 nan 0.000 0.404 17 A N 0.163 123.008 122.820 0.042 0.000 1.859 17 A HA -0.277 4.047 4.320 0.007 0.000 0.217 17 A C 2.064 179.679 177.584 0.052 0.000 1.198 17 A CA 2.205 54.267 52.037 0.041 0.000 0.629 17 A CB -0.951 18.067 19.000 0.030 0.000 0.830 17 A HN 0.502 nan 8.150 nan 0.000 0.446 18 Q N -0.241 119.590 119.800 0.053 0.000 2.368 18 Q HA -0.086 4.258 4.340 0.007 0.000 0.210 18 Q C 1.513 177.575 176.000 0.103 0.000 0.982 18 Q CA 1.460 57.300 55.803 0.060 0.000 0.884 18 Q CB -0.436 28.335 28.738 0.055 0.000 0.933 18 Q HN 0.771 nan 8.270 nan 0.000 0.460 19 I N -0.691 119.957 120.570 0.129 0.000 2.405 19 I HA -0.171 4.003 4.170 0.007 0.000 0.236 19 I C 1.585 177.858 176.117 0.259 0.000 1.071 19 I CA 0.834 62.274 61.300 0.235 0.000 1.398 19 I CB -0.334 37.753 38.000 0.145 0.000 1.162 19 I HN 0.115 nan 8.210 nan 0.000 0.432 20 D N 1.702 122.197 120.400 0.158 0.000 2.203 20 D HA -0.255 4.389 4.640 0.007 0.000 0.199 20 D C 2.170 178.531 176.300 0.102 0.000 0.997 20 D CA 1.997 56.077 54.000 0.133 0.000 0.863 20 D CB -0.157 40.690 40.800 0.079 0.000 0.928 20 D HN 0.351 nan 8.370 nan 0.000 0.458 21 K N 2.075 122.519 120.400 0.072 0.000 1.977 21 K HA -0.169 4.155 4.320 0.007 0.000 0.218 21 K C 1.421 178.001 176.600 -0.032 0.000 1.051 21 K CA 1.838 58.138 56.287 0.021 0.000 0.953 21 K CB -1.412 31.096 32.500 0.014 0.000 0.727 21 K HN 0.404 nan 8.250 nan 0.000 0.445 22 N N -0.274 118.366 118.700 -0.100 0.000 2.362 22 N HA 0.112 4.856 4.740 0.007 0.000 0.204 22 N C -1.001 174.120 175.510 -0.648 0.000 1.166 22 N CA 0.104 52.951 53.050 -0.339 0.000 0.831 22 N CB 0.189 38.421 38.487 -0.426 0.000 1.008 22 N HN 0.315 nan 8.380 nan 0.000 0.472 23 F N 0.855 120.814 119.950 0.014 0.000 2.959 23 F HA 0.411 4.942 4.527 0.007 0.000 0.379 23 F C 1.105 176.915 175.800 0.018 0.000 1.215 23 F CA -0.833 57.177 58.000 0.017 0.000 1.190 23 F CB 0.995 40.005 39.000 0.016 0.000 1.574 23 F HN 0.109 nan 8.300 nan 0.000 0.575 24 G N 2.067 110.958 108.800 0.152 0.000 2.649 24 G HA2 -0.370 3.594 3.960 0.007 0.000 0.413 24 G HA3 -0.370 3.594 3.960 0.007 0.000 0.413 24 G C 1.036 175.989 174.900 0.088 0.000 1.335 24 G CA 0.564 45.729 45.100 0.107 0.000 0.917 24 G HN 0.719 nan 8.290 nan 0.000 0.552 25 K N -0.358 120.081 120.400 0.065 0.000 1.992 25 K HA 0.113 4.437 4.320 0.007 0.000 0.225 25 K C 1.826 178.458 176.600 0.053 0.000 1.020 25 K CA 1.699 58.016 56.287 0.050 0.000 1.042 25 K CB -0.811 31.712 32.500 0.037 0.000 0.772 25 K HN 1.043 nan 8.250 nan 0.000 0.444 26 G N 0.433 109.258 108.800 0.042 0.000 3.727 26 G HA2 0.163 4.127 3.960 0.007 0.000 0.301 26 G HA3 0.163 4.127 3.960 0.007 0.000 0.301 26 G C 0.597 175.516 174.900 0.032 0.000 1.128 26 G CA 0.036 45.157 45.100 0.035 0.000 1.545 26 G HN 0.509 nan 8.290 nan 0.000 0.555 27 S N 0.562 116.291 115.700 0.049 0.000 2.353 27 S HA -0.078 4.395 4.470 0.007 0.000 0.222 27 S C 1.017 175.617 174.600 0.001 0.000 1.035 27 S CA 1.081 59.298 58.200 0.028 0.000 1.025 27 S CB -0.282 62.942 63.200 0.039 0.000 0.902 27 S HN 0.244 nan 8.310 nan 0.000 0.440 28 V N 2.986 122.905 119.914 0.008 0.000 2.713 28 V HA 0.787 4.911 4.120 0.007 0.000 0.307 28 V C -0.156 175.946 176.094 0.014 0.000 1.052 28 V CA -0.609 61.693 62.300 0.003 0.000 0.967 28 V CB 0.821 32.645 31.823 0.002 0.000 1.019 28 V HN 0.794 nan 8.190 nan 0.000 0.459 29 M N 2.322 121.931 119.600 0.016 0.000 2.525 29 M HA 0.467 4.951 4.480 0.007 0.000 0.286 29 M C -0.970 175.347 176.300 0.028 0.000 1.019 29 M CA -0.795 54.517 55.300 0.020 0.000 0.865 29 M CB 1.461 34.070 32.600 0.015 0.000 1.851 29 M HN 0.701 nan 8.290 nan 0.000 0.544 30 R N 3.062 123.578 120.500 0.027 0.000 2.347 30 R HA 0.451 4.795 4.340 0.007 0.000 0.304 30 R C -0.272 176.051 176.300 0.039 0.000 1.072 30 R CA -0.610 55.509 56.100 0.032 0.000 0.980 30 R CB 0.512 30.828 30.300 0.025 0.000 0.986 30 R HN 0.957 nan 8.270 nan 0.000 0.448 31 L N 2.603 123.859 121.223 0.055 0.000 2.671 31 L HA -0.105 4.239 4.340 0.007 0.000 0.236 31 L C 1.328 178.228 176.870 0.049 0.000 1.178 31 L CA 1.548 56.428 54.840 0.068 0.000 0.829 31 L CB -0.237 41.882 42.059 0.100 0.000 0.956 31 L HN 1.020 nan 8.230 nan 0.000 0.455 32 G N -0.554 108.267 108.800 0.036 0.000 4.912 32 G HA2 0.305 4.269 3.960 0.007 0.000 0.307 32 G HA3 0.305 4.269 3.960 0.007 0.000 0.307 32 G C -0.000 174.914 174.900 0.023 0.000 1.381 32 G CA -0.409 44.708 45.100 0.029 0.000 1.057 32 G HN 0.162 nan 8.290 nan 0.000 0.593 33 E N -0.345 119.869 120.200 0.023 0.000 2.302 33 E HA 0.314 4.668 4.350 0.007 0.000 0.255 33 E C 0.311 176.921 176.600 0.017 0.000 1.099 33 E CA -0.644 55.767 56.400 0.018 0.000 0.929 33 E CB 1.178 30.889 29.700 0.017 0.000 1.203 33 E HN 0.092 nan 8.360 nan 0.000 0.459 34 E N -0.113 120.096 120.200 0.015 0.000 2.413 34 E HA 0.102 4.456 4.350 0.007 0.000 0.203 34 E C 0.111 176.718 176.600 0.012 0.000 0.957 34 E CA -0.126 56.283 56.400 0.014 0.000 0.950 34 E CB 0.836 30.544 29.700 0.013 0.000 0.957 34 E HN 0.233 nan 8.360 nan 0.000 0.497 35 V N 1.926 121.846 119.914 0.011 0.000 3.576 35 V HA -0.327 3.797 4.120 0.007 0.000 0.511 35 V C 0.792 176.891 176.094 0.008 0.000 0.682 35 V CA 0.553 62.858 62.300 0.009 0.000 2.064 35 V CB 0.215 32.041 31.823 0.006 0.000 2.487 35 V HN 0.287 nan 8.190 nan 0.000 0.511 36 R N 2.779 123.284 120.500 0.008 0.000 1.167 36 R HA 0.353 4.697 4.340 0.007 0.000 0.087 36 R C 0.438 176.741 176.300 0.006 0.000 0.646 36 R CA 0.953 57.057 56.100 0.008 0.000 1.985 36 R CB 0.066 30.371 30.300 0.009 0.000 0.553 36 R HN 0.824 nan 8.270 nan 0.000 0.746 37 Q N 0.363 120.166 119.800 0.005 0.000 2.605 37 Q HA 0.180 4.524 4.340 0.007 0.000 0.228 37 Q C -2.417 173.584 176.000 0.003 0.000 0.805 37 Q CA -0.909 54.896 55.803 0.003 0.000 0.894 37 Q CB 1.717 30.456 28.738 0.003 0.000 1.469 37 Q HN 0.189 nan 8.270 nan 0.000 0.445 38 P HA 0.147 nan 4.420 nan 0.000 0.253 38 P C 0.647 177.947 177.300 -0.000 0.000 1.459 38 P CA 0.055 63.156 63.100 0.002 0.000 0.908 38 P CB 0.013 31.713 31.700 0.001 0.000 1.470 39 I N -0.542 120.028 120.570 -0.001 0.000 4.719 39 I HA -0.427 3.747 4.170 0.007 0.000 0.057 39 I C 0.629 176.744 176.117 -0.005 0.000 0.630 39 I CA 2.059 63.358 61.300 -0.003 0.000 0.587 39 I CB -2.570 35.429 38.000 -0.002 0.000 0.560 39 I HN 0.134 nan 8.210 nan 0.000 0.165 40 S N 2.595 118.293 115.700 -0.004 0.000 2.887 40 S HA 0.335 4.809 4.470 0.007 0.000 0.337 40 S C -0.300 174.296 174.600 -0.007 0.000 1.209 40 S CA -0.191 58.006 58.200 -0.005 0.000 1.186 40 S CB 0.860 64.059 63.200 -0.002 0.000 0.925 40 S HN 0.438 nan 8.310 nan 0.000 0.522 41 V N 5.144 125.052 119.914 -0.010 0.000 2.789 41 V HA 0.380 4.504 4.120 0.007 0.000 0.300 41 V C -1.124 174.959 176.094 -0.018 0.000 1.184 41 V CA -0.874 61.418 62.300 -0.013 0.000 0.930 41 V CB 1.709 33.523 31.823 -0.015 0.000 1.041 41 V HN 0.883 nan 8.190 nan 0.000 0.430 42 I N 8.288 128.846 120.570 -0.019 0.000 2.301 42 I HA 0.350 4.524 4.170 0.007 0.000 0.292 42 I C -2.209 173.888 176.117 -0.032 0.000 1.046 42 I CA -1.912 59.375 61.300 -0.022 0.000 1.282 42 I CB 1.635 39.624 38.000 -0.018 0.000 1.409 42 I HN 0.438 nan 8.210 nan 0.000 0.484 43 P HA -0.074 nan 4.420 nan 0.000 0.261 43 P C 0.754 178.011 177.300 -0.071 0.000 1.173 43 P CA 0.357 63.421 63.100 -0.059 0.000 0.760 43 P CB 0.384 32.049 31.700 -0.058 0.000 0.783 44 T N 0.455 114.947 114.554 -0.102 0.000 3.272 44 T HA 0.324 4.678 4.350 0.007 0.000 0.250 44 T C 1.334 175.889 174.700 -0.242 0.000 1.082 44 T CA 0.265 62.288 62.100 -0.128 0.000 0.968 44 T CB -0.745 68.047 68.868 -0.127 0.000 1.015 44 T HN 0.595 nan 8.240 nan 0.000 0.563 45 G N 1.621 110.276 108.800 -0.243 0.000 5.353 45 G HA2 -0.336 3.628 3.960 0.007 0.000 0.283 45 G HA3 -0.336 3.628 3.960 0.007 0.000 0.283 45 G C 0.428 175.082 174.900 -0.410 0.000 1.457 45 G CA 0.113 44.972 45.100 -0.402 0.000 0.951 45 G HN 1.069 nan 8.290 nan 0.000 0.731 46 S N 0.971 116.340 115.700 -0.552 0.000 2.537 46 S HA 0.410 4.884 4.470 0.007 0.000 0.286 46 S C 1.599 176.035 174.600 -0.274 0.000 1.299 46 S CA 0.505 58.403 58.200 -0.503 0.000 1.067 46 S CB 0.675 63.331 63.200 -0.907 0.000 0.864 46 S HN 0.929 nan 8.310 nan 0.000 0.494 47 I N 4.604 125.064 120.570 -0.184 0.000 2.406 47 I HA -0.088 4.086 4.170 0.007 0.000 0.249 47 I C 2.079 178.150 176.117 -0.077 0.000 1.122 47 I CA 0.947 62.173 61.300 -0.122 0.000 1.431 47 I CB -0.296 37.636 38.000 -0.113 0.000 1.087 47 I HN 0.737 nan 8.210 nan 0.000 0.424 48 S N 1.221 116.896 115.700 -0.041 0.000 2.368 48 S HA -0.258 4.216 4.470 0.007 0.000 0.226 48 S C 1.836 176.462 174.600 0.043 0.000 1.044 48 S CA 1.952 60.169 58.200 0.028 0.000 1.062 48 S CB -0.662 62.615 63.200 0.128 0.000 0.931 48 S HN 0.467 nan 8.310 nan 0.000 0.440 49 L N 1.938 123.196 121.223 0.058 0.000 2.275 49 L HA -0.053 4.291 4.340 0.007 0.000 0.215 49 L C 1.521 178.385 176.870 -0.009 0.000 1.119 49 L CA 1.631 56.503 54.840 0.055 0.000 0.790 49 L CB -0.763 41.335 42.059 0.065 0.000 0.919 49 L HN 0.060 nan 8.230 nan 0.000 0.443 50 D N -0.518 119.855 120.400 -0.045 0.000 2.078 50 D HA -0.153 4.490 4.640 0.007 0.000 0.193 50 D C 2.311 178.595 176.300 -0.026 0.000 0.990 50 D CA 2.143 56.115 54.000 -0.047 0.000 0.827 50 D CB -0.304 40.456 40.800 -0.067 0.000 0.975 50 D HN 0.346 nan 8.370 nan 0.000 0.451 51 V N -0.606 119.295 119.914 -0.021 0.000 2.594 51 V HA -0.080 4.044 4.120 0.007 0.000 0.253 51 V C 2.190 178.287 176.094 0.005 0.000 1.069 51 V CA 1.661 63.958 62.300 -0.006 0.000 1.082 51 V CB -0.970 30.852 31.823 -0.001 0.000 0.680 51 V HN 0.122 nan 8.190 nan 0.000 0.469 52 A N 1.351 124.176 122.820 0.008 0.000 1.865 52 A HA -0.099 4.225 4.320 0.007 0.000 0.217 52 A C 2.099 179.682 177.584 -0.001 0.000 1.191 52 A CA 2.270 54.316 52.037 0.014 0.000 0.623 52 A CB -0.869 18.146 19.000 0.025 0.000 0.826 52 A HN 0.594 nan 8.150 nan 0.000 0.444 53 L N -0.684 120.533 121.223 -0.010 0.000 2.642 53 L HA 0.033 4.377 4.340 0.007 0.000 0.236 53 L C 2.111 178.971 176.870 -0.017 0.000 1.169 53 L CA 0.814 55.642 54.840 -0.020 0.000 0.851 53 L CB -0.581 41.465 42.059 -0.022 0.000 0.968 53 L HN 0.668 nan 8.230 nan 0.000 0.453 54 G N 1.035 109.830 108.800 -0.008 0.000 2.562 54 G HA2 -0.419 3.545 3.960 0.007 0.000 0.241 54 G HA3 -0.419 3.545 3.960 0.007 0.000 0.241 54 G C 1.052 175.950 174.900 -0.004 0.000 1.120 54 G CA 0.834 45.932 45.100 -0.003 0.000 0.673 54 G HN 0.560 nan 8.290 nan 0.000 0.519 55 I N -0.927 119.638 120.570 -0.009 0.000 3.578 55 I HA 0.513 4.687 4.170 0.007 0.000 0.295 55 I C 1.436 177.545 176.117 -0.013 0.000 1.280 55 I CA 0.797 62.091 61.300 -0.009 0.000 1.347 55 I CB -0.164 37.830 38.000 -0.010 0.000 1.051 55 I HN 1.532 nan 8.210 nan 0.000 0.460 56 G N 1.413 110.202 108.800 -0.018 0.000 2.473 56 G HA2 0.215 4.179 3.960 0.007 0.000 0.289 56 G HA3 0.215 4.179 3.960 0.007 0.000 0.289 56 G C 0.268 175.149 174.900 -0.032 0.000 1.084 56 G CA -0.007 45.077 45.100 -0.026 0.000 1.215 56 G HN 1.522 nan 8.290 nan 0.000 0.527 57 G N -1.090 107.690 108.800 -0.034 0.000 2.440 57 G HA2 0.291 4.255 3.960 0.007 0.000 0.684 57 G HA3 0.291 4.255 3.960 0.007 0.000 0.684 57 G C -0.259 174.625 174.900 -0.027 0.000 1.309 57 G CA -0.505 44.572 45.100 -0.037 0.000 0.931 57 G HN 1.272 nan 8.290 nan 0.000 0.612 58 L N 2.364 123.572 121.223 -0.025 0.000 2.410 58 L HA 0.309 4.652 4.340 0.007 0.000 0.273 58 L C -1.283 175.580 176.870 -0.012 0.000 1.144 58 L CA -1.362 53.468 54.840 -0.017 0.000 0.863 58 L CB 0.822 42.872 42.059 -0.015 0.000 1.140 58 L HN 0.415 nan 8.230 nan 0.000 0.463 59 P HA -0.030 nan 4.420 nan 0.000 0.261 59 P C -0.552 176.748 177.300 0.001 0.000 1.203 59 P CA -0.254 62.845 63.100 -0.002 0.000 0.767 59 P CB 0.518 32.219 31.700 0.001 0.000 0.785 60 R N 3.585 124.084 120.500 -0.001 0.000 2.537 60 R HA 0.333 4.677 4.340 0.007 0.000 0.280 60 R C 1.287 177.590 176.300 0.005 0.000 1.058 60 R CA 1.225 57.325 56.100 -0.001 0.000 1.057 60 R CB -0.597 29.701 30.300 -0.003 0.000 0.973 60 R HN 0.773 nan 8.270 nan 0.000 0.438 61 G N 2.968 111.772 108.800 0.005 0.000 2.132 61 G HA2 -0.250 3.714 3.960 0.007 0.000 0.234 61 G HA3 -0.250 3.714 3.960 0.007 0.000 0.234 61 G C -0.321 174.593 174.900 0.023 0.000 0.989 61 G CA 0.247 45.354 45.100 0.011 0.000 0.676 61 G HN 0.630 nan 8.290 nan 0.000 0.522 62 R N -1.284 119.232 120.500 0.027 0.000 2.930 62 R HA 0.780 5.124 4.340 0.007 0.000 0.257 62 R C -0.834 175.504 176.300 0.063 0.000 1.107 62 R CA -0.659 55.469 56.100 0.047 0.000 0.999 62 R CB 1.969 32.295 30.300 0.043 0.000 1.209 62 R HN 0.452 nan 8.270 nan 0.000 0.486 63 V N 2.286 122.260 119.914 0.101 0.000 2.370 63 V HA 0.419 4.543 4.120 0.007 0.000 0.279 63 V C -0.922 175.261 176.094 0.149 0.000 1.029 63 V CA -0.562 61.837 62.300 0.164 0.000 0.870 63 V CB 0.976 32.939 31.823 0.233 0.000 0.984 63 V HN 0.449 nan 8.190 nan 0.000 0.451 64 I N 5.794 126.456 120.570 0.152 0.000 2.562 64 I HA 0.571 4.745 4.170 0.007 0.000 0.301 64 I C -0.041 176.180 176.117 0.173 0.000 1.003 64 I CA -0.161 61.206 61.300 0.111 0.000 1.127 64 I CB 1.870 39.901 38.000 0.052 0.000 1.304 64 I HN 0.720 nan 8.210 nan 0.000 0.446 65 E N 5.958 126.229 120.200 0.118 0.000 2.244 65 E HA 0.485 4.839 4.350 0.007 0.000 0.260 65 E C -1.564 175.077 176.600 0.069 0.000 0.884 65 E CA -0.427 56.060 56.400 0.145 0.000 0.777 65 E CB 1.238 31.021 29.700 0.138 0.000 1.197 65 E HN 0.494 nan 8.360 nan 0.000 0.416 66 I N 6.170 126.785 120.570 0.076 0.000 2.330 66 I HA 0.244 4.418 4.170 0.007 0.000 0.286 66 I C -0.750 175.412 176.117 0.074 0.000 1.025 66 I CA -0.940 60.363 61.300 0.005 0.000 1.197 66 I CB 0.148 38.166 38.000 0.029 0.000 1.358 66 I HN 0.414 nan 8.210 nan 0.000 0.467 67 Y N 4.422 124.747 120.300 0.041 0.000 2.468 67 Y HA 0.985 5.541 4.550 0.010 0.000 0.342 67 Y C -0.047 175.871 175.900 0.030 0.000 1.021 67 Y CA -1.738 56.383 58.100 0.034 0.000 1.079 67 Y CB 1.731 40.204 38.460 0.021 0.000 1.226 67 Y HN 0.601 nan 8.280 nan 0.000 0.460 68 G N 1.846 110.839 108.800 0.321 0.000 2.340 68 G HA2 0.423 4.387 3.960 0.007 0.000 0.298 68 G HA3 0.423 4.387 3.960 0.007 0.000 0.298 68 G C -3.537 171.440 174.900 0.129 0.000 1.498 68 G CA -1.338 43.892 45.100 0.216 0.000 0.847 68 G HN 0.510 nan 8.290 nan 0.000 0.594 69 P HA 0.186 nan 4.420 nan 0.000 0.273 69 P C 0.103 177.435 177.300 0.055 0.000 1.258 69 P CA -0.121 63.014 63.100 0.058 0.000 0.802 69 P CB 0.439 32.163 31.700 0.040 0.000 1.040 70 E N -0.352 119.874 120.200 0.042 0.000 2.392 70 E HA 0.119 4.473 4.350 0.007 0.000 0.259 70 E C 0.611 177.235 176.600 0.040 0.000 1.108 70 E CA 0.100 56.525 56.400 0.041 0.000 0.916 70 E CB 0.016 29.735 29.700 0.031 0.000 0.989 70 E HN 0.455 nan 8.360 nan 0.000 0.432 71 S N 0.085 115.811 115.700 0.043 0.000 2.929 71 S HA -0.251 4.223 4.470 0.007 0.000 0.271 71 S C 1.245 175.877 174.600 0.053 0.000 1.295 71 S CA 1.234 59.464 58.200 0.049 0.000 1.277 71 S CB -1.141 62.087 63.200 0.047 0.000 1.557 71 S HN 0.579 nan 8.310 nan 0.000 0.666 72 S N 0.074 115.805 115.700 0.050 0.000 2.404 72 S HA 0.290 4.764 4.470 0.007 0.000 0.216 72 S C 1.808 176.445 174.600 0.063 0.000 1.039 72 S CA 1.432 59.659 58.200 0.044 0.000 1.062 72 S CB -0.545 62.683 63.200 0.047 0.000 1.046 72 S HN 1.884 nan 8.310 nan 0.000 0.415 73 G N -0.471 108.383 108.800 0.091 0.000 3.771 73 G HA2 0.005 3.969 3.960 0.007 0.000 0.221 73 G HA3 0.005 3.969 3.960 0.007 0.000 0.221 73 G C 0.479 175.472 174.900 0.154 0.000 0.897 73 G CA 0.194 45.376 45.100 0.137 0.000 1.034 73 G HN 0.259 nan 8.290 nan 0.000 0.720 74 K N 0.750 121.223 120.400 0.121 0.000 2.015 74 K HA -0.185 4.139 4.320 0.007 0.000 0.220 74 K C 2.926 179.603 176.600 0.129 0.000 1.055 74 K CA 2.905 59.260 56.287 0.113 0.000 0.951 74 K CB -0.442 32.116 32.500 0.097 0.000 0.725 74 K HN 0.490 nan 8.250 nan 0.000 0.449 75 T N -1.581 113.059 114.554 0.144 0.000 2.684 75 T HA -0.176 4.178 4.350 0.007 0.000 0.267 75 T C 1.977 176.798 174.700 0.202 0.000 1.036 75 T CA 1.971 64.176 62.100 0.174 0.000 1.148 75 T CB -1.097 67.899 68.868 0.213 0.000 0.863 75 T HN 0.158 nan 8.240 nan 0.000 0.436 76 T N 2.054 116.756 114.554 0.245 0.000 2.649 76 T HA -0.170 4.184 4.350 0.007 0.000 0.268 76 T C 2.025 176.884 174.700 0.266 0.000 1.036 76 T CA 1.705 63.981 62.100 0.294 0.000 1.157 76 T CB -0.980 68.090 68.868 0.336 0.000 0.861 76 T HN 0.300 nan 8.240 nan 0.000 0.445 77 V N 1.768 121.805 119.914 0.205 0.000 2.222 77 V HA -0.191 3.932 4.120 0.007 0.000 0.240 77 V C 2.870 179.037 176.094 0.123 0.000 1.040 77 V CA 1.855 64.234 62.300 0.131 0.000 0.988 77 V CB -1.523 30.355 31.823 0.091 0.000 0.633 77 V HN 0.592 nan 8.190 nan 0.000 0.452 78 A N -0.237 122.638 122.820 0.092 0.000 1.916 78 A HA -0.338 3.986 4.320 0.007 0.000 0.224 78 A C 2.219 179.850 177.584 0.078 0.000 1.366 78 A CA 2.856 54.928 52.037 0.060 0.000 0.692 78 A CB -1.040 17.986 19.000 0.042 0.000 0.841 78 A HN 0.514 nan 8.150 nan 0.000 0.480 79 L N -2.129 119.162 121.223 0.113 0.000 1.971 79 L HA -0.263 4.081 4.340 0.007 0.000 0.215 79 L C 2.768 179.640 176.870 0.004 0.000 1.072 79 L CA 1.940 56.824 54.840 0.073 0.000 0.758 79 L CB -0.871 41.210 42.059 0.036 0.000 0.889 79 L HN 0.552 nan 8.230 nan 0.000 0.433 80 H N -0.320 118.737 119.070 -0.021 0.000 2.289 80 H HA -0.212 4.348 4.556 0.006 0.000 0.294 80 H C 2.202 177.500 175.328 -0.050 0.000 1.095 80 H CA 1.771 57.782 56.048 -0.062 0.000 1.256 80 H CB -0.254 29.450 29.762 -0.097 0.000 1.359 80 H HN 0.410 nan 8.280 nan 0.000 0.487 81 A N 0.389 123.269 122.820 0.099 0.000 2.093 81 A HA -0.137 4.187 4.320 0.007 0.000 0.222 81 A C 2.796 180.391 177.584 0.020 0.000 1.162 81 A CA 1.814 53.871 52.037 0.033 0.000 0.655 81 A CB -0.644 18.365 19.000 0.015 0.000 0.805 81 A HN 0.254 nan 8.150 nan 0.000 0.461 82 V N -1.289 118.641 119.914 0.026 0.000 2.575 82 V HA -0.005 4.119 4.120 0.007 0.000 0.242 82 V C 2.911 179.007 176.094 0.004 0.000 1.045 82 V CA 1.254 63.565 62.300 0.018 0.000 1.065 82 V CB -0.635 31.216 31.823 0.046 0.000 0.717 82 V HN 0.575 nan 8.190 nan 0.000 0.467 83 A N 0.503 123.317 122.820 -0.011 0.000 1.978 83 A HA -0.239 4.085 4.320 0.007 0.000 0.220 83 A C 2.025 179.603 177.584 -0.009 0.000 1.170 83 A CA 2.157 54.176 52.037 -0.031 0.000 0.636 83 A CB -0.544 18.411 19.000 -0.076 0.000 0.810 83 A HN 0.617 nan 8.150 nan 0.000 0.448 84 N N 0.056 118.760 118.700 0.007 0.000 2.124 84 N HA -0.040 4.704 4.740 0.007 0.000 0.188 84 N C 2.045 177.551 175.510 -0.007 0.000 1.045 84 N CA 1.386 54.435 53.050 -0.001 0.000 0.846 84 N CB -0.661 37.825 38.487 -0.003 0.000 1.020 84 N HN 0.393 nan 8.380 nan 0.000 0.432 85 A N 1.187 124.004 122.820 -0.006 0.000 2.042 85 A HA -0.254 4.070 4.320 0.007 0.000 0.222 85 A C 2.165 179.744 177.584 -0.008 0.000 1.167 85 A CA 1.714 53.747 52.037 -0.008 0.000 0.649 85 A CB -0.608 18.388 19.000 -0.007 0.000 0.809 85 A HN 0.424 nan 8.150 nan 0.000 0.457 86 Q N -1.176 118.619 119.800 -0.007 0.000 2.089 86 Q HA 0.192 4.536 4.340 0.007 0.000 0.195 86 Q C 1.884 177.877 176.000 -0.011 0.000 0.963 86 Q CA 0.849 56.647 55.803 -0.008 0.000 0.834 86 Q CB -0.239 28.494 28.738 -0.009 0.000 0.906 86 Q HN 0.587 nan 8.270 nan 0.000 0.452 87 A N -0.249 122.562 122.820 -0.014 0.000 2.253 87 A HA 0.197 4.521 4.320 0.007 0.000 0.203 87 A C 0.967 178.542 177.584 -0.013 0.000 1.272 87 A CA 0.989 53.017 52.037 -0.015 0.000 0.847 87 A CB -0.439 18.550 19.000 -0.017 0.000 0.772 87 A HN 0.344 nan 8.150 nan 0.000 0.494 88 A N -1.728 121.084 122.820 -0.012 0.000 2.663 88 A HA 0.505 4.829 4.320 0.007 0.000 0.273 88 A C 1.258 178.836 177.584 -0.010 0.000 0.932 88 A CA 0.578 52.608 52.037 -0.011 0.000 1.055 88 A CB -0.794 18.200 19.000 -0.011 0.000 1.206 88 A HN 1.759 nan 8.150 nan 0.000 0.485 89 G N -0.552 108.242 108.800 -0.009 0.000 2.203 89 G HA2 -0.042 3.922 3.960 0.007 0.000 0.263 89 G HA3 -0.042 3.922 3.960 0.007 0.000 0.263 89 G C 0.715 175.611 174.900 -0.007 0.000 1.012 89 G CA 0.543 45.638 45.100 -0.008 0.000 0.749 89 G HN 1.557 nan 8.290 nan 0.000 0.512 90 G N -0.974 107.822 108.800 -0.008 0.000 2.476 90 G HA2 0.652 4.616 3.960 0.007 0.000 0.286 90 G HA3 0.652 4.616 3.960 0.007 0.000 0.286 90 G C -0.418 174.479 174.900 -0.005 0.000 1.177 90 G CA -0.813 44.283 45.100 -0.007 0.000 0.870 90 G HN 0.508 nan 8.290 nan 0.000 0.528 91 I N 1.007 121.575 120.570 -0.004 0.000 2.362 91 I HA 0.541 4.715 4.170 0.007 0.000 0.289 91 I C 0.563 176.680 176.117 0.000 0.000 0.994 91 I CA -0.628 60.672 61.300 -0.002 0.000 1.158 91 I CB 1.612 39.610 38.000 -0.002 0.000 1.315 91 I HN 0.562 nan 8.210 nan 0.000 0.451 92 A N 4.664 127.489 122.820 0.009 0.000 2.320 92 A HA 0.983 5.307 4.320 0.007 0.000 0.334 92 A C -0.498 177.105 177.584 0.032 0.000 1.147 92 A CA -0.519 51.528 52.037 0.017 0.000 0.820 92 A CB 1.238 20.258 19.000 0.032 0.000 1.218 92 A HN 0.843 nan 8.150 nan 0.000 0.482 93 A N 0.595 123.433 122.820 0.030 0.000 2.393 93 A HA 0.708 5.032 4.320 0.007 0.000 0.306 93 A C -1.364 176.268 177.584 0.080 0.000 1.050 93 A CA -0.315 51.752 52.037 0.049 0.000 0.724 93 A CB 0.841 19.845 19.000 0.007 0.000 1.248 93 A HN 1.248 nan 8.150 nan 0.000 0.424 94 F N 3.118 123.050 119.950 -0.030 0.000 2.443 94 F HA 0.484 5.014 4.527 0.006 0.000 0.369 94 F C -0.701 175.087 175.800 -0.019 0.000 1.090 94 F CA -0.698 57.285 58.000 -0.027 0.000 1.129 94 F CB 0.779 39.773 39.000 -0.011 0.000 1.367 94 F HN 0.399 nan 8.300 nan 0.000 0.465 95 I N 4.302 124.883 120.570 0.019 0.000 2.366 95 I HA 0.014 4.188 4.170 0.007 0.000 0.302 95 I C 0.202 176.397 176.117 0.131 0.000 1.194 95 I CA 0.136 61.472 61.300 0.061 0.000 1.667 95 I CB -0.811 37.163 38.000 -0.043 0.000 1.501 95 I HN 0.404 nan 8.210 nan 0.000 0.776 96 D N 4.485 125.100 120.400 0.358 0.000 2.425 96 D HA 0.379 5.023 4.640 0.007 0.000 0.247 96 D C 0.593 177.017 176.300 0.206 0.000 1.147 96 D CA 0.107 54.334 54.000 0.379 0.000 0.879 96 D CB 1.167 42.192 40.800 0.374 0.000 1.179 96 D HN 0.502 nan 8.370 nan 0.000 0.456 97 A N 3.429 126.317 122.820 0.112 0.000 2.704 97 A HA 0.161 4.485 4.320 0.007 0.000 0.260 97 A C 1.128 178.586 177.584 -0.210 0.000 1.144 97 A CA -0.255 51.761 52.037 -0.036 0.000 0.985 97 A CB 0.067 19.066 19.000 -0.002 0.000 1.256 97 A HN 0.526 nan 8.150 nan 0.000 0.598 98 E N -0.327 119.810 120.200 -0.105 0.000 2.490 98 E HA 0.113 4.467 4.350 0.007 0.000 0.209 98 E C -0.144 176.413 176.600 -0.072 0.000 0.971 98 E CA 0.056 56.390 56.400 -0.110 0.000 0.988 98 E CB -0.047 29.671 29.700 0.030 0.000 1.029 98 E HN 0.449 nan 8.360 nan 0.000 0.496 99 H N -1.008 118.101 119.070 0.065 0.000 2.692 99 H HA -0.192 4.369 4.556 0.008 0.000 0.316 99 H C -0.894 174.446 175.328 0.021 0.000 1.176 99 H CA 0.937 57.004 56.048 0.032 0.000 1.142 99 H CB -2.234 27.541 29.762 0.022 0.000 1.475 99 H HN 0.207 nan 8.280 nan 0.000 0.423 100 A N 0.697 123.595 122.820 0.130 0.000 2.745 100 A HA 0.644 4.968 4.320 0.007 0.000 0.301 100 A C -0.430 177.184 177.584 0.051 0.000 1.188 100 A CA -0.467 51.615 52.037 0.075 0.000 0.746 100 A CB 1.010 20.051 19.000 0.068 0.000 1.207 100 A HN 0.287 nan 8.150 nan 0.000 0.432 101 L N 1.474 122.689 121.223 -0.013 0.000 2.513 101 L HA 0.622 4.966 4.340 0.007 0.000 0.261 101 L C -2.100 174.731 176.870 -0.065 0.000 0.945 101 L CA -0.474 54.317 54.840 -0.082 0.000 0.848 101 L CB 2.338 44.215 42.059 -0.303 0.000 1.334 101 L HN 0.537 nan 8.230 nan 0.000 0.407 102 D N 5.387 125.773 120.400 -0.023 0.000 2.446 102 D HA 0.436 5.080 4.640 0.007 0.000 0.251 102 D C -2.064 174.262 176.300 0.043 0.000 1.137 102 D CA -2.011 51.991 54.000 0.004 0.000 0.890 102 D CB 2.136 42.938 40.800 0.003 0.000 1.071 102 D HN 0.177 nan 8.370 nan 0.000 0.528 103 P HA -0.217 nan 4.420 nan 0.000 0.213 103 P C 1.414 178.724 177.300 0.017 0.000 1.176 103 P CA 2.666 65.754 63.100 -0.019 0.000 0.919 103 P CB 0.156 31.832 31.700 -0.040 0.000 0.791 104 E N -1.087 119.129 120.200 0.027 0.000 2.200 104 E HA -0.337 4.016 4.350 0.007 0.000 0.211 104 E C 2.015 178.661 176.600 0.076 0.000 1.048 104 E CA 2.310 58.734 56.400 0.039 0.000 0.851 104 E CB -2.106 27.621 29.700 0.045 0.000 0.747 104 E HN 0.437 nan 8.360 nan 0.000 0.462 105 Y N 0.357 120.636 120.300 -0.035 0.000 2.153 105 Y HA 0.278 4.832 4.550 0.007 0.000 0.289 105 Y C 2.892 178.758 175.900 -0.057 0.000 1.119 105 Y CA 1.636 59.717 58.100 -0.033 0.000 1.116 105 Y CB -0.672 37.778 38.460 -0.017 0.000 1.004 105 Y HN 0.274 nan 8.280 nan 0.000 0.501 106 A N 0.415 123.248 122.820 0.022 0.000 2.186 106 A HA -0.164 4.160 4.320 0.007 0.000 0.219 106 A C 2.137 179.624 177.584 -0.161 0.000 1.159 106 A CA 2.205 54.168 52.037 -0.124 0.000 0.680 106 A CB -1.192 17.790 19.000 -0.032 0.000 0.787 106 A HN 0.544 nan 8.150 nan 0.000 0.467 107 K N 0.351 120.682 120.400 -0.115 0.000 2.098 107 K HA 0.061 4.385 4.320 0.007 0.000 0.203 107 K C 1.880 178.401 176.600 -0.131 0.000 1.051 107 K CA 1.288 57.516 56.287 -0.099 0.000 0.957 107 K CB -0.572 31.894 32.500 -0.056 0.000 0.738 107 K HN 0.568 nan 8.250 nan 0.000 0.447 108 K N 0.407 120.716 120.400 -0.152 0.000 2.442 108 K HA 0.096 4.420 4.320 0.007 0.000 0.198 108 K C 1.845 178.308 176.600 -0.228 0.000 1.044 108 K CA 0.959 57.153 56.287 -0.156 0.000 0.948 108 K CB -0.221 32.203 32.500 -0.126 0.000 0.762 108 K HN 0.312 nan 8.250 nan 0.000 0.472 109 L N -1.377 119.642 121.223 -0.340 0.000 2.298 109 L HA 0.101 4.445 4.340 0.007 0.000 0.209 109 L C 1.347 178.060 176.870 -0.261 0.000 1.084 109 L CA 0.685 55.267 54.840 -0.429 0.000 0.816 109 L CB 0.267 41.885 42.059 -0.735 0.000 0.967 109 L HN 0.377 nan 8.230 nan 0.000 0.460 110 G N -0.374 108.313 108.800 -0.189 0.000 2.200 110 G HA2 -0.139 3.825 3.960 0.007 0.000 0.145 110 G HA3 -0.139 3.825 3.960 0.007 0.000 0.145 110 G C -0.107 174.740 174.900 -0.089 0.000 1.021 110 G CA -0.473 44.561 45.100 -0.110 0.000 0.720 110 G HN -0.023 nan 8.290 nan 0.000 0.494 111 V N 1.062 120.913 119.914 -0.104 0.000 2.546 111 V HA 0.447 4.571 4.120 0.007 0.000 0.284 111 V C 0.312 176.375 176.094 -0.052 0.000 1.050 111 V CA -0.128 62.132 62.300 -0.066 0.000 0.981 111 V CB 1.723 33.509 31.823 -0.063 0.000 0.990 111 V HN 0.279 nan 8.190 nan 0.000 0.474 112 D N 3.090 123.470 120.400 -0.034 0.000 2.522 112 D HA 0.154 4.798 4.640 0.007 0.000 0.218 112 D C 1.532 177.817 176.300 -0.026 0.000 1.149 112 D CA 0.395 54.378 54.000 -0.029 0.000 0.981 112 D CB 0.783 41.570 40.800 -0.021 0.000 1.041 112 D HN 0.786 nan 8.370 nan 0.000 0.518 113 T N 0.078 114.611 114.554 -0.035 0.000 2.607 113 T HA -0.250 4.104 4.350 0.007 0.000 0.267 113 T C 1.481 176.163 174.700 -0.030 0.000 1.049 113 T CA 1.121 63.198 62.100 -0.039 0.000 1.162 113 T CB -0.230 68.609 68.868 -0.050 0.000 0.863 113 T HN 0.169 nan 8.240 nan 0.000 0.424 114 D N 1.762 122.146 120.400 -0.028 0.000 2.191 114 D HA -0.084 4.560 4.640 0.007 0.000 0.195 114 D C 1.916 178.206 176.300 -0.017 0.000 1.003 114 D CA 1.688 55.675 54.000 -0.022 0.000 0.867 114 D CB -0.470 40.318 40.800 -0.020 0.000 0.926 114 D HN 0.514 nan 8.370 nan 0.000 0.450 115 S N -0.452 115.239 115.700 -0.015 0.000 2.582 115 S HA 0.158 4.632 4.470 0.007 0.000 0.234 115 S C 0.350 174.948 174.600 -0.003 0.000 0.961 115 S CA -0.534 57.660 58.200 -0.009 0.000 0.953 115 S CB 0.432 63.627 63.200 -0.009 0.000 0.800 115 S HN 0.099 nan 8.310 nan 0.000 0.471 116 L N 2.380 123.601 121.223 -0.004 0.000 2.264 116 L HA 0.510 4.854 4.340 0.007 0.000 0.289 116 L C -0.728 176.152 176.870 0.017 0.000 1.044 116 L CA -0.566 54.280 54.840 0.010 0.000 0.807 116 L CB 0.370 42.430 42.059 0.002 0.000 1.192 116 L HN 0.014 nan 8.230 nan 0.000 0.425 117 L N 5.700 126.943 121.223 0.034 0.000 2.416 117 L HA 0.396 4.740 4.340 0.007 0.000 0.272 117 L C -0.097 176.815 176.870 0.071 0.000 1.161 117 L CA 0.439 55.303 54.840 0.038 0.000 0.845 117 L CB 1.370 43.449 42.059 0.035 0.000 1.119 117 L HN 0.518 nan 8.230 nan 0.000 0.464 118 V N 3.618 123.565 119.914 0.056 0.000 2.568 118 V HA 0.433 4.557 4.120 0.007 0.000 0.276 118 V C -0.268 175.869 176.094 0.072 0.000 1.002 118 V CA -0.119 62.230 62.300 0.082 0.000 0.879 118 V CB 1.634 33.455 31.823 -0.002 0.000 1.040 118 V HN 0.786 nan 8.190 nan 0.000 0.457 119 S N 4.599 120.358 115.700 0.098 0.000 2.669 119 S HA 0.605 5.079 4.470 0.007 0.000 0.270 119 S C -0.126 174.536 174.600 0.104 0.000 1.225 119 S CA -0.348 57.898 58.200 0.077 0.000 0.991 119 S CB 1.278 64.515 63.200 0.062 0.000 0.987 119 S HN 0.865 nan 8.310 nan 0.000 0.552 120 Q N 1.616 121.471 119.800 0.091 0.000 3.557 120 Q HA 0.255 4.599 4.340 0.007 0.000 0.264 120 Q C -2.609 173.465 176.000 0.124 0.000 0.850 120 Q CA -1.401 54.482 55.803 0.133 0.000 0.833 120 Q CB 1.175 29.974 28.738 0.103 0.000 1.505 120 Q HN 0.455 nan 8.270 nan 0.000 0.402 121 P HA -0.125 nan 4.420 nan 0.000 0.266 121 P C 0.054 177.409 177.300 0.091 0.000 1.180 121 P CA 0.525 63.671 63.100 0.078 0.000 0.765 121 P CB 0.714 32.452 31.700 0.063 0.000 0.806 122 D N -0.434 120.007 120.400 0.068 0.000 2.379 122 D HA 0.034 4.678 4.640 0.007 0.000 0.208 122 D C 0.724 177.053 176.300 0.049 0.000 1.065 122 D CA 0.767 54.807 54.000 0.066 0.000 0.848 122 D CB 0.415 41.245 40.800 0.050 0.000 0.949 122 D HN 0.505 nan 8.370 nan 0.000 0.509 123 T N -4.486 110.093 114.554 0.042 0.000 2.762 123 T HA 0.484 4.838 4.350 0.007 0.000 0.301 123 T C 1.135 175.855 174.700 0.033 0.000 1.299 123 T CA -0.404 61.716 62.100 0.033 0.000 1.005 123 T CB 1.605 70.489 68.868 0.028 0.000 1.377 123 T HN -0.143 nan 8.240 nan 0.000 0.504 124 G N 0.738 109.556 108.800 0.030 0.000 2.505 124 G HA2 -0.081 3.883 3.960 0.007 0.000 0.214 124 G HA3 -0.081 3.883 3.960 0.007 0.000 0.214 124 G C 1.233 176.154 174.900 0.036 0.000 1.237 124 G CA 0.957 46.078 45.100 0.034 0.000 0.802 124 G HN 0.906 nan 8.290 nan 0.000 0.549 125 E N 0.701 120.919 120.200 0.030 0.000 2.197 125 E HA -0.359 3.995 4.350 0.007 0.000 0.205 125 E C 2.242 178.858 176.600 0.028 0.000 1.029 125 E CA 1.766 58.182 56.400 0.027 0.000 0.828 125 E CB -0.686 29.028 29.700 0.022 0.000 0.737 125 E HN 0.729 nan 8.360 nan 0.000 0.464 126 Q N 0.916 120.733 119.800 0.029 0.000 2.016 126 Q HA -0.078 4.265 4.340 0.007 0.000 0.200 126 Q C 2.304 178.322 176.000 0.031 0.000 0.978 126 Q CA 1.743 57.563 55.803 0.029 0.000 0.833 126 Q CB -0.220 28.536 28.738 0.031 0.000 0.895 126 Q HN 0.296 nan 8.270 nan 0.000 0.427 127 A N 0.641 123.484 122.820 0.038 0.000 1.917 127 A HA -0.199 4.124 4.320 0.007 0.000 0.219 127 A C 2.038 179.642 177.584 0.033 0.000 1.182 127 A CA 1.635 53.695 52.037 0.038 0.000 0.633 127 A CB -0.744 18.284 19.000 0.046 0.000 0.819 127 A HN 0.483 nan 8.150 nan 0.000 0.448 128 L N -1.460 119.788 121.223 0.042 0.000 2.127 128 L HA -0.084 4.260 4.340 0.007 0.000 0.203 128 L C 2.586 179.473 176.870 0.027 0.000 1.080 128 L CA 1.084 55.952 54.840 0.046 0.000 0.768 128 L CB -0.525 41.572 42.059 0.063 0.000 0.924 128 L HN 0.424 nan 8.230 nan 0.000 0.444 129 E N 0.485 120.699 120.200 0.023 0.000 2.058 129 E HA -0.247 4.107 4.350 0.007 0.000 0.194 129 E C 2.284 178.890 176.600 0.010 0.000 0.997 129 E CA 1.366 57.775 56.400 0.015 0.000 0.801 129 E CB -0.089 29.620 29.700 0.015 0.000 0.746 129 E HN 0.431 nan 8.360 nan 0.000 0.450 130 I N 1.009 121.586 120.570 0.012 0.000 2.091 130 I HA -0.327 3.847 4.170 0.007 0.000 0.239 130 I C 2.590 178.706 176.117 -0.001 0.000 1.061 130 I CA 1.193 62.498 61.300 0.008 0.000 1.317 130 I CB -0.430 37.578 38.000 0.013 0.000 1.031 130 I HN 0.108 nan 8.210 nan 0.000 0.401 131 A N 0.031 122.847 122.820 -0.008 0.000 1.986 131 A HA -0.317 4.007 4.320 0.007 0.000 0.220 131 A C 2.078 179.650 177.584 -0.021 0.000 1.171 131 A CA 2.219 54.239 52.037 -0.028 0.000 0.640 131 A CB -0.750 18.218 19.000 -0.053 0.000 0.811 131 A HN 0.578 nan 8.150 nan 0.000 0.451 132 D N 0.293 120.689 120.400 -0.007 0.000 2.081 132 D HA -0.199 4.445 4.640 0.007 0.000 0.194 132 D C 2.186 178.482 176.300 -0.007 0.000 0.986 132 D CA 2.197 56.194 54.000 -0.005 0.000 0.837 132 D CB -0.272 40.528 40.800 -0.000 0.000 0.985 132 D HN 0.590 nan 8.370 nan 0.000 0.448 133 M N -0.121 119.477 119.600 -0.003 0.000 2.213 133 M HA -0.075 4.409 4.480 0.007 0.000 0.263 133 M C 2.192 178.489 176.300 -0.005 0.000 1.062 133 M CA 1.032 56.330 55.300 -0.003 0.000 1.105 133 M CB -0.452 32.148 32.600 0.000 0.000 1.385 133 M HN -0.037 nan 8.290 nan 0.000 0.417 134 L N 0.734 121.953 121.223 -0.007 0.000 2.622 134 L HA 0.060 4.404 4.340 0.007 0.000 0.233 134 L C 1.573 178.434 176.870 -0.014 0.000 1.156 134 L CA 0.697 55.532 54.840 -0.008 0.000 0.866 134 L CB -0.039 42.014 42.059 -0.009 0.000 0.980 134 L HN 0.190 nan 8.230 nan 0.000 0.448 135 V N -1.714 118.192 119.914 -0.015 0.000 2.908 135 V HA 0.025 4.149 4.120 0.007 0.000 0.240 135 V C 2.376 178.463 176.094 -0.011 0.000 1.117 135 V CA 0.291 62.581 62.300 -0.017 0.000 1.133 135 V CB -0.143 31.668 31.823 -0.020 0.000 0.857 135 V HN 0.287 nan 8.190 nan 0.000 0.478 136 R N 1.541 122.036 120.500 -0.008 0.000 2.119 136 R HA -0.193 4.151 4.340 0.007 0.000 0.246 136 R C 2.414 178.711 176.300 -0.005 0.000 1.146 136 R CA 1.813 57.910 56.100 -0.005 0.000 0.962 136 R CB -1.558 28.740 30.300 -0.004 0.000 0.863 136 R HN 0.714 nan 8.270 nan 0.000 0.442 137 S N -0.218 115.479 115.700 -0.005 0.000 2.444 137 S HA -0.156 4.318 4.470 0.007 0.000 0.244 137 S C 1.654 176.252 174.600 -0.004 0.000 1.025 137 S CA 1.281 59.479 58.200 -0.004 0.000 0.995 137 S CB -0.735 62.463 63.200 -0.004 0.000 0.781 137 S HN 0.621 nan 8.310 nan 0.000 0.496 138 G N 0.615 109.411 108.800 -0.005 0.000 2.187 138 G HA2 -0.201 3.763 3.960 0.007 0.000 0.261 138 G HA3 -0.201 3.763 3.960 0.007 0.000 0.261 138 G C 0.736 175.633 174.900 -0.005 0.000 1.000 138 G CA 0.615 45.712 45.100 -0.005 0.000 0.718 138 G HN 1.190 nan 8.290 nan 0.000 0.519 139 A N -0.558 122.258 122.820 -0.006 0.000 1.884 139 A HA 0.639 4.963 4.320 0.007 0.000 0.212 139 A C 1.289 178.869 177.584 -0.007 0.000 1.265 139 A CA 0.724 52.758 52.037 -0.006 0.000 0.626 139 A CB -0.036 18.962 19.000 -0.004 0.000 0.943 139 A HN 0.612 nan 8.150 nan 0.000 0.466 140 L N 1.986 123.204 121.223 -0.009 0.000 2.543 140 L HA -0.005 4.339 4.340 0.007 0.000 0.285 140 L C 0.802 177.663 176.870 -0.014 0.000 1.236 140 L CA 1.088 55.921 54.840 -0.012 0.000 0.871 140 L CB 0.004 42.052 42.059 -0.019 0.000 1.121 140 L HN 0.727 nan 8.230 nan 0.000 0.501 141 D N 2.305 122.697 120.400 -0.014 0.000 2.469 141 D HA 0.108 4.752 4.640 0.007 0.000 0.213 141 D C 0.357 176.645 176.300 -0.021 0.000 1.135 141 D CA 0.109 54.100 54.000 -0.015 0.000 0.834 141 D CB 1.266 42.059 40.800 -0.011 0.000 1.009 141 D HN 0.384 nan 8.370 nan 0.000 0.507 142 I N 1.500 122.054 120.570 -0.028 0.000 2.702 142 I HA 0.264 4.438 4.170 0.007 0.000 0.287 142 I C -1.697 174.383 176.117 -0.062 0.000 1.342 142 I CA -0.829 60.445 61.300 -0.043 0.000 1.063 142 I CB 1.861 39.841 38.000 -0.033 0.000 1.331 142 I HN -0.095 nan 8.210 nan 0.000 0.427 143 I N 5.794 126.299 120.570 -0.108 0.000 2.693 143 I HA 0.674 4.848 4.170 0.007 0.000 0.303 143 I C -1.027 174.936 176.117 -0.256 0.000 1.025 143 I CA -1.063 60.144 61.300 -0.155 0.000 1.086 143 I CB 2.001 39.899 38.000 -0.170 0.000 1.268 143 I HN 0.184 nan 8.210 nan 0.000 0.440 144 V N 5.574 125.275 119.914 -0.356 0.000 2.380 144 V HA 0.265 4.388 4.120 0.007 0.000 0.272 144 V C 0.024 175.739 176.094 -0.631 0.000 1.011 144 V CA -0.443 61.544 62.300 -0.520 0.000 0.826 144 V CB 1.138 32.561 31.823 -0.666 0.000 1.040 144 V HN 0.468 nan 8.190 nan 0.000 0.441 145 I N 3.102 123.349 120.570 -0.537 0.000 2.576 145 I HA 0.115 4.289 4.170 0.007 0.000 0.288 145 I C 0.577 176.542 176.117 -0.254 0.000 1.126 145 I CA 0.441 61.513 61.300 -0.381 0.000 1.362 145 I CB -0.128 37.621 38.000 -0.419 0.000 1.419 145 I HN 0.529 nan 8.210 nan 0.000 0.533 146 D N 6.061 126.314 120.400 -0.246 0.000 2.336 146 D HA 0.146 4.790 4.640 0.007 0.000 0.249 146 D C 0.093 176.408 176.300 0.026 0.000 1.213 146 D CA 0.383 54.327 54.000 -0.093 0.000 0.870 146 D CB 0.512 41.357 40.800 0.074 0.000 1.076 146 D HN 0.582 nan 8.370 nan 0.000 0.483 147 S N 2.702 118.432 115.700 0.051 0.000 3.027 147 S HA -0.126 4.348 4.470 0.007 0.000 0.809 147 S C 0.857 175.507 174.600 0.084 0.000 0.729 147 S CA 0.026 58.266 58.200 0.066 0.000 1.515 147 S CB -0.948 62.278 63.200 0.043 0.000 1.062 147 S HN 0.259 nan 8.310 nan 0.000 0.682 148 V N 5.504 125.481 119.914 0.105 0.000 2.346 148 V HA -0.043 4.081 4.120 0.007 0.000 0.244 148 V C 2.744 178.870 176.094 0.055 0.000 1.037 148 V CA 2.223 64.586 62.300 0.105 0.000 1.029 148 V CB -1.061 30.807 31.823 0.075 0.000 0.663 148 V HN 1.229 nan 8.190 nan 0.000 0.454 149 A N -0.066 122.778 122.820 0.040 0.000 2.186 149 A HA -0.044 4.280 4.320 0.007 0.000 0.219 149 A C 2.178 179.773 177.584 0.017 0.000 1.159 149 A CA 1.815 53.866 52.037 0.022 0.000 0.680 149 A CB -0.460 18.552 19.000 0.019 0.000 0.787 149 A HN 0.579 nan 8.150 nan 0.000 0.467 150 A N -1.151 121.681 122.820 0.021 0.000 2.147 150 A HA 0.362 4.686 4.320 0.007 0.000 0.211 150 A C 0.783 178.374 177.584 0.010 0.000 1.160 150 A CA 0.057 52.096 52.037 0.004 0.000 0.781 150 A CB -0.103 18.890 19.000 -0.013 0.000 0.842 150 A HN 0.292 nan 8.150 nan 0.000 0.475 151 L N 1.959 123.200 121.223 0.030 0.000 2.869 151 L HA 0.037 4.381 4.340 0.007 0.000 0.240 151 L C 0.766 177.651 176.870 0.025 0.000 1.448 151 L CA -0.090 54.772 54.840 0.037 0.000 1.158 151 L CB -1.861 40.234 42.059 0.060 0.000 1.497 151 L HN 0.326 nan 8.230 nan 0.000 0.447 152 V N -0.405 119.518 119.914 0.016 0.000 2.655 152 V HA 0.308 4.432 4.120 0.007 0.000 0.300 152 V C -2.015 174.089 176.094 0.015 0.000 1.044 152 V CA -1.540 60.767 62.300 0.012 0.000 1.095 152 V CB 0.030 31.857 31.823 0.007 0.000 0.952 152 V HN 0.299 nan 8.190 nan 0.000 0.485 153 P HA 0.237 nan 4.420 nan 0.000 0.272 153 P C 0.697 178.005 177.300 0.013 0.000 1.223 153 P CA -0.334 62.774 63.100 0.014 0.000 0.784 153 P CB 0.522 32.229 31.700 0.011 0.000 0.923 154 R N 2.640 123.149 120.500 0.014 0.000 2.096 154 R HA -0.241 4.103 4.340 0.007 0.000 0.240 154 R C 1.697 178.003 176.300 0.009 0.000 1.139 154 R CA 2.176 58.284 56.100 0.014 0.000 0.952 154 R CB -0.942 29.366 30.300 0.014 0.000 0.854 154 R HN 0.555 nan 8.270 nan 0.000 0.436 155 A N 1.268 124.092 122.820 0.006 0.000 2.021 155 A HA -0.314 4.010 4.320 0.007 0.000 0.206 155 A C 1.931 179.513 177.584 -0.004 0.000 1.210 155 A CA 1.812 53.849 52.037 -0.000 0.000 0.733 155 A CB -1.325 17.672 19.000 -0.004 0.000 0.839 155 A HN 0.653 nan 8.150 nan 0.000 0.495 156 E N -1.031 119.166 120.200 -0.007 0.000 2.279 156 E HA -0.257 4.097 4.350 0.007 0.000 0.205 156 E C 1.409 178.008 176.600 -0.002 0.000 1.028 156 E CA 1.716 58.111 56.400 -0.007 0.000 0.830 156 E CB -0.211 29.485 29.700 -0.006 0.000 0.736 156 E HN 0.485 nan 8.360 nan 0.000 0.478 157 I N 0.483 121.055 120.570 0.003 0.000 3.793 157 I HA 0.023 4.196 4.170 0.007 0.000 0.315 157 I C 0.912 177.034 176.117 0.008 0.000 1.275 157 I CA 0.682 61.987 61.300 0.008 0.000 1.214 157 I CB 0.248 38.256 38.000 0.013 0.000 1.018 157 I HN -0.002 nan 8.210 nan 0.000 0.439 158 E N -0.650 119.553 120.200 0.005 0.000 2.869 158 E HA 0.277 4.631 4.350 0.007 0.000 0.207 158 E C 1.503 178.103 176.600 0.001 0.000 0.986 158 E CA 0.379 56.782 56.400 0.005 0.000 1.131 158 E CB -0.112 29.591 29.700 0.006 0.000 1.098 158 E HN 0.421 nan 8.360 nan 0.000 0.459 159 G N 2.305 111.104 108.800 -0.001 0.000 2.826 159 G HA2 -0.456 3.508 3.960 0.007 0.000 0.235 159 G HA3 -0.456 3.508 3.960 0.007 0.000 0.235 159 G C 0.452 175.346 174.900 -0.011 0.000 1.159 159 G CA 0.849 45.947 45.100 -0.005 0.000 0.756 159 G HN 0.566 nan 8.290 nan 0.000 0.525 160 E N 1.478 121.672 120.200 -0.011 0.000 1.855 160 E HA 0.345 4.699 4.350 0.007 0.000 0.259 160 E C 1.041 177.621 176.600 -0.033 0.000 1.229 160 E CA 1.023 57.413 56.400 -0.018 0.000 1.042 160 E CB -1.205 28.489 29.700 -0.010 0.000 1.079 160 E HN 2.331 nan 8.360 nan 0.000 0.434 161 M N 1.706 121.282 119.600 -0.041 0.000 7.319 161 M HA -0.127 4.357 4.480 0.007 0.000 0.199 161 M C 0.973 177.250 176.300 -0.039 0.000 0.480 161 M CA 1.092 56.358 55.300 -0.057 0.000 1.311 161 M CB -2.121 30.421 32.600 -0.097 0.000 0.421 161 M HN 0.840 nan 8.290 nan 0.000 0.583 162 G N -3.170 105.604 108.800 -0.043 0.000 4.211 162 G HA2 0.732 4.696 3.960 0.007 0.000 0.192 162 G HA3 0.732 4.696 3.960 0.007 0.000 0.192 162 G C 0.052 174.933 174.900 -0.032 0.000 0.951 162 G CA 2.283 47.366 45.100 -0.028 0.000 0.804 162 G HN 2.906 nan 8.290 nan 0.000 0.489 163 D N -1.662 118.706 120.400 -0.053 0.000 1.818 163 D HA 0.500 5.144 4.640 0.007 0.000 0.138 163 D C 1.971 178.204 176.300 -0.112 0.000 1.475 163 D CA 1.965 55.932 54.000 -0.056 0.000 0.708 163 D CB -1.256 39.523 40.800 -0.036 0.000 3.175 163 D HN 1.560 nan 8.370 nan 0.000 0.196 164 S N -0.546 115.066 115.700 -0.147 0.000 2.218 164 S HA -0.237 4.237 4.470 0.007 0.000 0.215 164 S C 0.847 175.218 174.600 -0.381 0.000 1.225 164 S CA 3.584 61.597 58.200 -0.312 0.000 1.780 164 S CB -1.937 60.993 63.200 -0.450 0.000 2.434 164 S HN 2.479 nan 8.310 nan 0.000 0.619 165 H N -4.615 114.456 119.070 0.003 0.000 5.962 165 H HA 0.605 5.165 4.556 0.008 0.000 0.861 165 H C 0.019 175.348 175.328 0.003 0.000 1.962 165 H CA 0.014 56.063 56.048 0.002 0.000 1.443 165 H CB -0.774 28.989 29.762 0.002 0.000 4.408 165 H HN 1.364 nan 8.280 nan 0.000 0.691 166 V N 0.455 120.422 119.914 0.088 0.000 5.313 166 V HA 0.718 4.842 4.120 0.007 0.000 0.120 166 V C 1.438 177.555 176.094 0.037 0.000 1.155 166 V CA 0.141 62.477 62.300 0.059 0.000 1.083 166 V CB -0.386 31.459 31.823 0.036 0.000 1.455 166 V HN 1.292 nan 8.190 nan 0.000 0.640 167 G N 0.395 109.209 108.800 0.024 0.000 2.303 167 G HA2 -0.073 3.890 3.960 0.007 0.000 0.260 167 G HA3 -0.073 3.890 3.960 0.007 0.000 0.260 167 G C 0.327 175.239 174.900 0.019 0.000 1.106 167 G CA 0.494 45.605 45.100 0.019 0.000 0.900 167 G HN 0.926 nan 8.290 nan 0.000 0.495 168 L N -0.137 121.095 121.223 0.016 0.000 1.993 168 L HA 0.017 4.361 4.340 0.007 0.000 0.206 168 L C 2.915 179.794 176.870 0.016 0.000 1.074 168 L CA 2.574 57.424 54.840 0.017 0.000 0.746 168 L CB -0.531 41.536 42.059 0.013 0.000 0.896 168 L HN 0.548 nan 8.230 nan 0.000 0.435 169 Q N -0.298 119.510 119.800 0.013 0.000 2.376 169 Q HA -0.222 4.122 4.340 0.007 0.000 0.211 169 Q C 1.803 177.811 176.000 0.013 0.000 0.986 169 Q CA 1.642 57.452 55.803 0.013 0.000 0.886 169 Q CB 0.013 28.757 28.738 0.010 0.000 0.927 169 Q HN 0.516 nan 8.270 nan 0.000 0.457 170 A N 0.396 123.225 122.820 0.015 0.000 1.909 170 A HA 0.033 4.357 4.320 0.007 0.000 0.209 170 A C 2.081 179.680 177.584 0.027 0.000 1.247 170 A CA 0.613 52.661 52.037 0.020 0.000 0.660 170 A CB -0.397 18.615 19.000 0.020 0.000 0.910 170 A HN 0.326 nan 8.150 nan 0.000 0.465 171 R N -0.350 120.165 120.500 0.024 0.000 2.120 171 R HA -0.137 4.207 4.340 0.007 0.000 0.234 171 R C 1.996 178.312 176.300 0.026 0.000 1.123 171 R CA 1.691 57.806 56.100 0.026 0.000 0.975 171 R CB -0.457 29.857 30.300 0.024 0.000 0.866 171 R HN 0.454 nan 8.270 nan 0.000 0.446 172 L N 0.911 122.147 121.223 0.022 0.000 1.937 172 L HA -0.209 4.135 4.340 0.007 0.000 0.213 172 L C 2.196 179.077 176.870 0.019 0.000 1.077 172 L CA 1.890 56.742 54.840 0.021 0.000 0.758 172 L CB -0.836 41.236 42.059 0.021 0.000 0.888 172 L HN 0.118 nan 8.230 nan 0.000 0.433 173 M N -0.227 119.382 119.600 0.016 0.000 2.204 173 M HA -0.304 4.180 4.480 0.007 0.000 0.255 173 M C 2.375 178.680 176.300 0.009 0.000 1.073 173 M CA 2.308 57.608 55.300 0.001 0.000 1.084 173 M CB -1.707 30.884 32.600 -0.015 0.000 1.289 173 M HN 0.478 nan 8.290 nan 0.000 0.419 174 S N 0.124 115.855 115.700 0.050 0.000 2.377 174 S HA -0.229 4.245 4.470 0.007 0.000 0.224 174 S C 1.801 176.424 174.600 0.039 0.000 1.042 174 S CA 1.418 59.681 58.200 0.105 0.000 1.086 174 S CB -0.439 62.826 63.200 0.108 0.000 0.995 174 S HN 0.439 nan 8.310 nan 0.000 0.428 175 Q N 0.894 120.708 119.800 0.024 0.000 2.062 175 Q HA -0.200 4.144 4.340 0.007 0.000 0.209 175 Q C 2.529 178.508 176.000 -0.035 0.000 0.996 175 Q CA 1.907 57.711 55.803 0.003 0.000 0.859 175 Q CB -1.021 27.722 28.738 0.009 0.000 0.920 175 Q HN 0.578 nan 8.270 nan 0.000 0.415 176 A N 1.297 124.098 122.820 -0.031 0.000 1.827 176 A HA -0.193 4.131 4.320 0.007 0.000 0.215 176 A C 2.109 179.626 177.584 -0.111 0.000 1.212 176 A CA 1.562 53.577 52.037 -0.037 0.000 0.624 176 A CB -0.972 18.033 19.000 0.008 0.000 0.853 176 A HN 0.329 nan 8.150 nan 0.000 0.450 177 L N -0.533 120.593 121.223 -0.161 0.000 2.082 177 L HA -0.273 4.071 4.340 0.007 0.000 0.223 177 L C 2.654 179.151 176.870 -0.623 0.000 1.086 177 L CA 2.201 56.825 54.840 -0.360 0.000 0.793 177 L CB -1.606 40.177 42.059 -0.460 0.000 0.896 177 L HN 0.471 nan 8.230 nan 0.000 0.441 178 R N 1.266 121.402 120.500 -0.607 0.000 2.148 178 R HA -0.215 4.129 4.340 0.007 0.000 0.230 178 R C 2.144 178.316 176.300 -0.214 0.000 1.120 178 R CA 2.349 58.192 56.100 -0.429 0.000 0.902 178 R CB -0.612 29.624 30.300 -0.108 0.000 0.839 178 R HN 0.617 nan 8.270 nan 0.000 0.431 179 K N -0.455 119.874 120.400 -0.118 0.000 2.525 179 K HA 0.004 4.328 4.320 0.007 0.000 0.192 179 K C 1.901 178.465 176.600 -0.061 0.000 1.029 179 K CA 0.728 56.978 56.287 -0.062 0.000 1.029 179 K CB 0.019 32.499 32.500 -0.034 0.000 0.814 179 K HN 0.115 nan 8.250 nan 0.000 0.503 180 M N 0.953 120.497 119.600 -0.094 0.000 2.435 180 M HA -0.003 4.481 4.480 0.007 0.000 0.265 180 M C 1.233 177.507 176.300 -0.044 0.000 1.104 180 M CA 1.102 56.371 55.300 -0.053 0.000 1.140 180 M CB -0.057 32.525 32.600 -0.029 0.000 1.372 180 M HN 0.222 nan 8.290 nan 0.000 0.456 181 T N 0.006 114.507 114.554 -0.088 0.000 2.770 181 T HA -0.015 4.339 4.350 0.007 0.000 0.258 181 T C 1.624 176.325 174.700 0.001 0.000 1.039 181 T CA 1.518 63.599 62.100 -0.032 0.000 1.143 181 T CB -0.546 68.299 68.868 -0.038 0.000 0.866 181 T HN 0.558 nan 8.240 nan 0.000 0.428 182 G N 1.079 109.877 108.800 -0.003 0.000 2.503 182 G HA2 -0.173 3.791 3.960 0.007 0.000 0.221 182 G HA3 -0.173 3.791 3.960 0.007 0.000 0.221 182 G C 1.703 176.607 174.900 0.007 0.000 1.131 182 G CA 1.165 46.272 45.100 0.011 0.000 0.756 182 G HN 0.586 nan 8.290 nan 0.000 0.572 183 A N 0.062 122.881 122.820 -0.002 0.000 1.930 183 A HA 0.282 4.606 4.320 0.007 0.000 0.215 183 A C 2.407 179.992 177.584 0.001 0.000 1.176 183 A CA 0.950 52.986 52.037 -0.001 0.000 0.632 183 A CB -0.257 18.739 19.000 -0.006 0.000 0.819 183 A HN 0.339 nan 8.150 nan 0.000 0.445 184 L N -0.072 121.154 121.223 0.004 0.000 1.989 184 L HA -0.247 4.097 4.340 0.007 0.000 0.211 184 L C 3.113 179.989 176.870 0.011 0.000 1.071 184 L CA 1.819 56.663 54.840 0.008 0.000 0.749 184 L CB -1.165 40.906 42.059 0.019 0.000 0.890 184 L HN 0.630 nan 8.230 nan 0.000 0.431 185 N N 0.386 119.097 118.700 0.018 0.000 2.011 185 N HA -0.313 4.431 4.740 0.007 0.000 0.199 185 N C 1.571 177.088 175.510 0.012 0.000 1.047 185 N CA 2.432 55.494 53.050 0.020 0.000 0.863 185 N CB -1.394 37.108 38.487 0.025 0.000 1.056 185 N HN 0.542 nan 8.380 nan 0.000 0.427 186 N N 0.261 118.967 118.700 0.010 0.000 2.002 186 N HA -0.205 4.539 4.740 0.007 0.000 0.199 186 N C 2.090 177.602 175.510 0.004 0.000 1.060 186 N CA 2.386 55.440 53.050 0.006 0.000 0.867 186 N CB -0.268 38.221 38.487 0.004 0.000 1.069 186 N HN 0.665 nan 8.380 nan 0.000 0.430 187 S N 0.418 116.119 115.700 0.001 0.000 2.528 187 S HA -0.032 4.442 4.470 0.007 0.000 0.244 187 S C 1.378 175.977 174.600 -0.001 0.000 0.982 187 S CA 0.667 58.866 58.200 -0.001 0.000 0.953 187 S CB -0.847 62.350 63.200 -0.004 0.000 0.754 187 S HN 0.584 nan 8.310 nan 0.000 0.529 188 G N 0.877 109.678 108.800 0.001 0.000 2.386 188 G HA2 -0.213 3.751 3.960 0.007 0.000 0.295 188 G HA3 -0.213 3.751 3.960 0.007 0.000 0.295 188 G C -0.077 174.821 174.900 -0.003 0.000 0.979 188 G CA 0.461 45.562 45.100 0.001 0.000 1.193 188 G HN 0.597 nan 8.290 nan 0.000 0.508 189 T N 0.693 115.244 114.554 -0.005 0.000 2.977 189 T HA 0.449 4.803 4.350 0.007 0.000 0.346 189 T C 0.479 175.170 174.700 -0.014 0.000 1.140 189 T CA 0.334 62.426 62.100 -0.013 0.000 1.040 189 T CB 1.321 70.178 68.868 -0.019 0.000 1.046 189 T HN 0.546 nan 8.240 nan 0.000 0.494 190 T N 2.811 117.357 114.554 -0.013 0.000 2.888 190 T HA 0.485 4.839 4.350 0.007 0.000 0.301 190 T C 0.152 174.832 174.700 -0.033 0.000 1.001 190 T CA -0.486 61.608 62.100 -0.010 0.000 1.147 190 T CB -0.008 68.855 68.868 -0.008 0.000 0.931 190 T HN 0.643 nan 8.240 nan 0.000 0.541 191 A N 6.441 129.243 122.820 -0.030 0.000 2.287 191 A HA 0.665 4.988 4.320 0.007 0.000 0.317 191 A C -0.079 177.451 177.584 -0.089 0.000 1.220 191 A CA -0.783 51.194 52.037 -0.102 0.000 0.835 191 A CB 0.447 19.371 19.000 -0.126 0.000 1.180 191 A HN 0.903 nan 8.150 nan 0.000 0.500 192 I N 2.103 122.575 120.570 -0.162 0.000 2.353 192 I HA 0.345 4.519 4.170 0.007 0.000 0.293 192 I C -0.985 175.005 176.117 -0.211 0.000 0.992 192 I CA -0.108 61.132 61.300 -0.100 0.000 1.268 192 I CB 1.133 39.076 38.000 -0.095 0.000 1.387 192 I HN 0.580 nan 8.210 nan 0.000 0.478 193 F N 6.170 126.098 119.950 -0.037 0.000 2.467 193 F HA 0.463 4.995 4.527 0.007 0.000 0.336 193 F C 0.085 175.878 175.800 -0.011 0.000 1.123 193 F CA -0.708 57.274 58.000 -0.030 0.000 0.964 193 F CB 1.534 40.535 39.000 0.003 0.000 1.136 193 F HN 0.130 nan 8.300 nan 0.000 0.447 194 I N 3.371 124.033 120.570 0.154 0.000 2.331 194 I HA 0.209 4.383 4.170 0.007 0.000 0.292 194 I C -0.295 175.907 176.117 0.142 0.000 0.998 194 I CA -0.205 61.165 61.300 0.116 0.000 1.267 194 I CB 1.068 39.105 38.000 0.062 0.000 1.386 194 I HN 0.648 nan 8.210 nan 0.000 0.476 195 N N 4.312 123.104 118.700 0.153 0.000 2.417 195 N HA 0.367 5.111 4.740 0.007 0.000 0.300 195 N C -0.737 174.847 175.510 0.123 0.000 1.102 195 N CA -0.598 52.537 53.050 0.141 0.000 0.886 195 N CB 1.591 40.191 38.487 0.188 0.000 1.203 195 N HN 0.442 nan 8.380 nan 0.000 0.496 196 Q N 1.919 121.768 119.800 0.082 0.000 2.345 196 Q HA 0.662 5.006 4.340 0.007 0.000 0.268 196 Q C -0.917 175.110 176.000 0.045 0.000 1.054 196 Q CA -0.342 55.502 55.803 0.068 0.000 0.835 196 Q CB 1.732 30.501 28.738 0.052 0.000 1.339 196 Q HN 0.549 nan 8.270 nan 0.000 0.447 197 L N 0.228 121.479 121.223 0.046 0.000 3.155 197 L HA 0.943 5.287 4.340 0.007 0.000 0.227 197 L C -0.858 176.026 176.870 0.024 0.000 1.287 197 L CA -1.057 53.797 54.840 0.025 0.000 1.500 197 L CB 0.723 42.792 42.059 0.017 0.000 1.649 197 L HN 0.471 nan 8.230 nan 0.000 0.487 198 R N 0.826 121.337 120.500 0.019 0.000 2.633 198 R HA 0.433 4.777 4.340 0.007 0.000 0.256 198 R C -0.946 175.356 176.300 0.004 0.000 1.131 198 R CA -0.595 55.511 56.100 0.010 0.000 0.994 198 R CB 0.627 30.928 30.300 0.001 0.000 1.261 198 R HN 0.580 nan 8.270 nan 0.000 0.446 199 E N 1.180 121.382 120.200 0.003 0.000 2.563 199 E HA 0.364 4.718 4.350 0.007 0.000 0.260 199 E C 1.328 177.907 176.600 -0.035 0.000 1.391 199 E CA 0.756 57.154 56.400 -0.004 0.000 1.079 199 E CB 0.391 30.089 29.700 -0.003 0.000 0.984 199 E HN 0.859 nan 8.360 nan 0.000 0.563 200 K N 0.011 120.390 120.400 -0.035 0.000 2.722 200 K HA 0.312 4.636 4.320 0.007 0.000 0.298 200 K C 0.750 177.282 176.600 -0.113 0.000 1.093 200 K CA 1.164 57.412 56.287 -0.065 0.000 0.935 200 K CB -0.763 31.714 32.500 -0.038 0.000 1.038 200 K HN 0.899 nan 8.250 nan 0.000 0.465 201 I N -2.828 117.672 120.570 -0.117 0.000 2.374 201 I HA 0.467 4.640 4.170 0.007 0.000 0.303 201 I C 1.274 177.331 176.117 -0.100 0.000 1.453 201 I CA 0.496 61.714 61.300 -0.137 0.000 0.666 201 I CB -0.627 37.222 38.000 -0.251 0.000 2.425 201 I HN 2.185 nan 8.210 nan 0.000 0.745 202 G N 0.051 108.814 108.800 -0.062 0.000 5.045 202 G HA2 0.341 4.305 3.960 0.007 0.000 0.229 202 G HA3 0.341 4.305 3.960 0.007 0.000 0.229 202 G C 0.952 175.836 174.900 -0.026 0.000 1.440 202 G CA 0.859 45.937 45.100 -0.036 0.000 0.936 202 G HN 2.499 nan 8.290 nan 0.000 0.690 203 V N 0.080 119.978 119.914 -0.027 0.000 2.419 203 V HA 0.787 4.911 4.120 0.007 0.000 0.287 203 V C 0.584 176.696 176.094 0.031 0.000 1.017 203 V CA -0.258 62.047 62.300 0.007 0.000 0.844 203 V CB 1.347 33.187 31.823 0.028 0.000 1.011 203 V HN 0.582 nan 8.190 nan 0.000 0.429 204 M N 6.104 125.721 119.600 0.028 0.000 2.394 204 M HA 0.268 4.752 4.480 0.007 0.000 0.394 204 M C -0.065 176.347 176.300 0.186 0.000 1.611 204 M CA 1.402 56.739 55.300 0.062 0.000 0.941 204 M CB -0.393 32.234 32.600 0.044 0.000 2.094 204 M HN 0.846 nan 8.290 nan 0.000 0.485 205 F N 0.944 120.891 119.950 -0.006 0.000 2.922 205 F HA 0.887 5.414 4.527 -0.002 0.000 0.345 205 F C 0.552 176.344 175.800 -0.014 0.000 1.209 205 F CA -0.185 57.809 58.000 -0.010 0.000 1.018 205 F CB 1.174 40.170 39.000 -0.007 0.000 1.472 205 F HN 0.598 nan 8.300 nan 0.000 0.521 206 G N 1.301 110.471 108.800 0.616 0.000 1.929 206 G HA2 0.090 4.054 3.960 0.007 0.000 0.219 206 G HA3 0.090 4.054 3.960 0.007 0.000 0.219 206 G C 0.086 175.068 174.900 0.136 0.000 2.200 206 G CA 0.324 45.577 45.100 0.256 0.000 1.552 206 G HN 2.047 nan 8.290 nan 0.000 0.498 207 S N -0.232 115.505 115.700 0.061 0.000 3.895 207 S HA 0.283 4.757 4.470 0.007 0.000 0.096 207 S C -1.396 173.183 174.600 -0.035 0.000 0.858 207 S CA 0.887 59.095 58.200 0.013 0.000 0.827 207 S CB 0.591 63.795 63.200 0.007 0.000 1.078 207 S HN 0.742 nan 8.310 nan 0.000 0.717 208 P HA -0.198 nan 4.420 nan 0.000 0.221 208 P C 1.166 178.417 177.300 -0.082 0.000 1.141 208 P CA 1.455 64.504 63.100 -0.085 0.000 0.794 208 P CB -0.051 31.624 31.700 -0.042 0.000 0.764 209 E N 0.524 120.698 120.200 -0.044 0.000 1.891 209 E HA 0.049 4.403 4.350 0.007 0.000 0.221 209 E C 1.166 177.739 176.600 -0.046 0.000 0.927 209 E CA 1.615 57.998 56.400 -0.027 0.000 0.909 209 E CB -1.056 28.635 29.700 -0.015 0.000 0.807 209 E HN 0.326 nan 8.360 nan 0.000 0.591 210 T N -2.297 112.233 114.554 -0.041 0.000 2.669 210 T HA 0.508 4.862 4.350 0.007 0.000 0.305 210 T C -0.227 174.456 174.700 -0.030 0.000 1.838 210 T CA -0.162 61.910 62.100 -0.047 0.000 0.978 210 T CB -0.030 68.819 68.868 -0.031 0.000 1.851 210 T HN 0.381 nan 8.240 nan 0.000 0.503 211 T N 2.201 116.739 114.554 -0.027 0.000 3.607 211 T HA 0.530 4.884 4.350 0.007 0.000 0.225 211 T C 1.530 176.225 174.700 -0.008 0.000 0.904 211 T CA 1.282 63.374 62.100 -0.013 0.000 0.962 211 T CB -1.604 67.259 68.868 -0.007 0.000 1.221 211 T HN 2.221 nan 8.240 nan 0.000 0.641 212 T N -2.894 111.656 114.554 -0.007 0.000 8.545 212 T HA -0.251 4.103 4.350 0.007 0.000 0.372 212 T C 1.708 176.410 174.700 0.003 0.000 1.696 212 T CA 1.905 64.005 62.100 0.000 0.000 2.567 212 T CB -1.804 67.065 68.868 0.003 0.000 2.873 212 T HN 1.066 nan 8.240 nan 0.000 1.271 213 G N 0.398 109.195 108.800 -0.005 0.000 2.798 213 G HA2 0.453 4.416 3.960 0.007 0.000 0.200 213 G HA3 0.453 4.416 3.960 0.007 0.000 0.200 213 G C 1.443 176.330 174.900 -0.022 0.000 1.092 213 G CA 0.432 45.527 45.100 -0.008 0.000 0.800 213 G HN 0.847 nan 8.290 nan 0.000 0.566 214 G N 0.803 109.582 108.800 -0.036 0.000 2.564 214 G HA2 -0.174 3.790 3.960 0.007 0.000 0.216 214 G HA3 -0.174 3.790 3.960 0.007 0.000 0.216 214 G C 1.505 176.393 174.900 -0.019 0.000 1.124 214 G CA 1.268 46.338 45.100 -0.051 0.000 0.764 214 G HN 0.504 nan 8.290 nan 0.000 0.550 215 K N 0.422 120.829 120.400 0.013 0.000 2.032 215 K HA -0.049 4.275 4.320 0.007 0.000 0.209 215 K C 2.728 179.416 176.600 0.146 0.000 1.048 215 K CA 1.444 57.769 56.287 0.064 0.000 0.927 215 K CB -0.273 32.267 32.500 0.067 0.000 0.712 215 K HN 0.221 nan 8.250 nan 0.000 0.441 216 A N 0.996 123.893 122.820 0.128 0.000 1.872 216 A HA -0.089 4.235 4.320 0.007 0.000 0.214 216 A C 1.986 179.690 177.584 0.201 0.000 1.187 216 A CA 0.956 53.112 52.037 0.199 0.000 0.614 216 A CB -0.636 18.488 19.000 0.208 0.000 0.826 216 A HN 0.363 nan 8.150 nan 0.000 0.442 217 L N 0.520 121.791 121.223 0.080 0.000 2.137 217 L HA -0.240 4.104 4.340 0.007 0.000 0.213 217 L C 2.264 179.140 176.870 0.010 0.000 1.085 217 L CA 2.610 57.444 54.840 -0.009 0.000 0.760 217 L CB -0.640 41.311 42.059 -0.181 0.000 0.893 217 L HN 0.558 nan 8.230 nan 0.000 0.434 218 K N -1.235 119.149 120.400 -0.027 0.000 2.002 218 K HA -0.224 4.100 4.320 0.007 0.000 0.209 218 K C 2.048 178.504 176.600 -0.241 0.000 1.048 218 K CA 2.047 58.238 56.287 -0.160 0.000 0.930 218 K CB -0.419 31.900 32.500 -0.302 0.000 0.714 218 K HN 0.307 nan 8.250 nan 0.000 0.438 219 F N -0.427 119.461 119.950 -0.103 0.000 2.502 219 F HA -0.062 4.468 4.527 0.005 0.000 0.298 219 F C 1.540 177.180 175.800 -0.267 0.000 1.111 219 F CA 0.643 58.522 58.000 -0.202 0.000 1.445 219 F CB -0.041 38.778 39.000 -0.302 0.000 1.081 219 F HN 0.090 nan 8.300 nan 0.000 0.558 220 Y N -0.237 120.135 120.300 0.120 0.000 2.476 220 Y HA 0.399 4.952 4.550 0.006 0.000 0.283 220 Y C 1.635 177.562 175.900 0.044 0.000 1.109 220 Y CA -0.401 57.743 58.100 0.074 0.000 1.246 220 Y CB -0.788 37.698 38.460 0.044 0.000 1.068 220 Y HN -0.152 nan 8.280 nan 0.000 0.552 221 A N -0.353 122.556 122.820 0.147 0.000 2.445 221 A HA 0.274 4.598 4.320 0.007 0.000 0.242 221 A C 1.198 178.819 177.584 0.062 0.000 1.075 221 A CA 0.569 52.665 52.037 0.098 0.000 0.777 221 A CB 0.180 19.214 19.000 0.057 0.000 1.013 221 A HN 0.291 nan 8.150 nan 0.000 0.493 222 S N -0.426 115.308 115.700 0.057 0.000 2.497 222 S HA 0.282 4.756 4.470 0.007 0.000 0.218 222 S C 0.093 174.692 174.600 -0.002 0.000 1.023 222 S CA 0.224 58.443 58.200 0.031 0.000 0.913 222 S CB 0.298 63.523 63.200 0.043 0.000 0.800 222 S HN 0.544 nan 8.310 nan 0.000 0.505 223 V N 1.886 121.801 119.914 0.002 0.000 2.851 223 V HA 0.511 4.635 4.120 0.007 0.000 0.307 223 V C -1.082 175.000 176.094 -0.020 0.000 1.129 223 V CA -0.833 61.451 62.300 -0.026 0.000 0.932 223 V CB 2.280 34.090 31.823 -0.021 0.000 1.024 223 V HN 0.133 nan 8.190 nan 0.000 0.426 224 R N 4.088 124.556 120.500 -0.054 0.000 2.628 224 R HA 0.822 5.166 4.340 0.007 0.000 0.288 224 R C -1.642 174.564 176.300 -0.155 0.000 0.980 224 R CA -0.674 55.387 56.100 -0.064 0.000 0.891 224 R CB 2.337 32.629 30.300 -0.013 0.000 1.188 224 R HN 0.566 nan 8.270 nan 0.000 0.450 225 L N 1.606 122.686 121.223 -0.239 0.000 2.381 225 L HA 0.391 4.735 4.340 0.007 0.000 0.274 225 L C -0.724 175.825 176.870 -0.534 0.000 0.988 225 L CA -0.923 53.752 54.840 -0.275 0.000 0.824 225 L CB 2.018 44.000 42.059 -0.129 0.000 1.263 225 L HN 0.517 nan 8.230 nan 0.000 0.410 226 D N 3.278 123.379 120.400 -0.498 0.000 2.468 226 D HA 0.176 4.820 4.640 0.007 0.000 0.218 226 D C -0.572 175.611 176.300 -0.195 0.000 1.155 226 D CA -0.210 53.481 54.000 -0.516 0.000 0.924 226 D CB 1.203 41.853 40.800 -0.250 0.000 1.029 226 D HN 0.111 nan 8.370 nan 0.000 0.515 227 V N 5.906 125.735 119.914 -0.141 0.000 2.356 227 V HA 0.281 4.405 4.120 0.007 0.000 0.258 227 V C 0.813 176.899 176.094 -0.013 0.000 1.065 227 V CA -0.265 62.008 62.300 -0.046 0.000 0.935 227 V CB 0.056 31.884 31.823 0.008 0.000 1.061 227 V HN 0.283 nan 8.190 nan 0.000 0.484 228 R N 3.412 123.892 120.500 -0.032 0.000 2.637 228 R HA 0.558 4.902 4.340 0.007 0.000 0.291 228 R C -0.071 176.201 176.300 -0.048 0.000 0.963 228 R CA -0.950 55.141 56.100 -0.016 0.000 0.901 228 R CB 2.386 32.684 30.300 -0.002 0.000 1.160 228 R HN 0.590 nan 8.270 nan 0.000 0.457 229 R N 2.243 122.725 120.500 -0.029 0.000 2.389 229 R HA 0.073 4.417 4.340 0.007 0.000 0.295 229 R C 0.525 176.796 176.300 -0.048 0.000 1.075 229 R CA -0.051 56.022 56.100 -0.044 0.000 1.005 229 R CB 0.653 30.944 30.300 -0.015 0.000 0.987 229 R HN 0.620 nan 8.270 nan 0.000 0.452 230 I N 1.880 122.408 120.570 -0.070 0.000 2.685 230 I HA 0.220 4.394 4.170 0.007 0.000 0.251 230 I C -0.637 175.455 176.117 -0.042 0.000 1.102 230 I CA 0.978 62.243 61.300 -0.059 0.000 1.442 230 I CB 0.268 38.220 38.000 -0.079 0.000 1.194 230 I HN 0.749 nan 8.210 nan 0.000 0.448 231 E N -0.531 119.641 120.200 -0.047 0.000 2.400 231 E HA 0.276 4.630 4.350 0.007 0.000 0.285 231 E C -0.397 176.183 176.600 -0.032 0.000 1.005 231 E CA -0.160 56.222 56.400 -0.029 0.000 0.816 231 E CB 0.705 30.391 29.700 -0.024 0.000 1.220 231 E HN 0.275 nan 8.360 nan 0.000 0.426 232 T N 0.794 115.343 114.554 -0.010 0.000 2.715 232 T HA 0.588 4.942 4.350 0.007 0.000 0.320 232 T C 0.576 175.268 174.700 -0.014 0.000 1.046 232 T CA -0.454 61.644 62.100 -0.004 0.000 0.983 232 T CB 0.257 69.158 68.868 0.056 0.000 1.183 232 T HN 0.398 nan 8.240 nan 0.000 0.522 233 L N -0.229 120.991 121.223 -0.006 0.000 2.251 233 L HA 0.737 5.081 4.340 0.007 0.000 0.244 233 L C -0.682 176.208 176.870 0.033 0.000 1.095 233 L CA -1.383 53.455 54.840 -0.004 0.000 0.910 233 L CB 2.084 44.117 42.059 -0.043 0.000 1.516 233 L HN 0.946 nan 8.230 nan 0.000 0.429 234 K N 0.498 120.911 120.400 0.023 0.000 2.711 234 K HA 0.328 4.652 4.320 0.007 0.000 0.294 234 K C -1.975 174.636 176.600 0.018 0.000 1.037 234 K CA -0.601 55.706 56.287 0.032 0.000 0.858 234 K CB 2.098 34.616 32.500 0.031 0.000 1.521 234 K HN 0.625 nan 8.250 nan 0.000 0.386 235 D N -0.520 119.891 120.400 0.018 0.000 2.926 235 D HA 0.185 4.829 4.640 0.007 0.000 0.234 235 D C 0.643 176.948 176.300 0.009 0.000 1.434 235 D CA 0.748 54.752 54.000 0.008 0.000 0.951 235 D CB -0.257 40.544 40.800 0.001 0.000 1.500 235 D HN 0.881 nan 8.370 nan 0.000 0.558 236 G N 2.008 110.814 108.800 0.010 0.000 2.779 236 G HA2 -0.433 3.531 3.960 0.007 0.000 0.230 236 G HA3 -0.433 3.531 3.960 0.007 0.000 0.230 236 G C 0.926 175.834 174.900 0.014 0.000 1.243 236 G CA 1.348 46.454 45.100 0.010 0.000 0.769 236 G HN 0.733 nan 8.290 nan 0.000 0.516 237 T N -0.538 114.026 114.554 0.017 0.000 3.203 237 T HA 0.428 4.782 4.350 0.007 0.000 0.183 237 T C 1.529 176.244 174.700 0.025 0.000 0.730 237 T CA 2.225 64.337 62.100 0.020 0.000 2.473 237 T CB 0.036 68.918 68.868 0.023 0.000 2.163 237 T HN 0.333 nan 8.240 nan 0.000 0.381 238 D N 0.178 120.599 120.400 0.035 0.000 3.061 238 D HA 0.623 5.267 4.640 0.007 0.000 0.243 238 D C -0.546 175.798 176.300 0.073 0.000 1.572 238 D CA 0.288 54.313 54.000 0.042 0.000 1.269 238 D CB 0.351 41.168 40.800 0.029 0.000 1.023 238 D HN 0.621 nan 8.370 nan 0.000 0.280 239 A N 0.307 123.200 122.820 0.121 0.000 2.466 239 A HA 0.485 4.809 4.320 0.007 0.000 0.284 239 A C 0.252 178.041 177.584 0.340 0.000 1.049 239 A CA -0.636 51.531 52.037 0.216 0.000 0.760 239 A CB 1.096 20.282 19.000 0.310 0.000 1.274 239 A HN 0.224 nan 8.150 nan 0.000 0.412 240 V N 0.116 120.137 119.914 0.179 0.000 3.406 240 V HA 0.601 4.725 4.120 0.007 0.000 0.263 240 V C 0.863 176.887 176.094 -0.117 0.000 1.172 240 V CA 1.003 63.386 62.300 0.138 0.000 1.140 240 V CB -0.627 31.220 31.823 0.040 0.000 0.784 240 V HN 2.097 nan 8.190 nan 0.000 0.467 241 G N -0.556 107.958 108.800 -0.476 0.000 2.324 241 G HA2 0.199 4.163 3.960 0.007 0.000 0.293 241 G HA3 0.199 4.163 3.960 0.007 0.000 0.293 241 G C -1.893 172.668 174.900 -0.564 0.000 1.297 241 G CA -0.752 43.706 45.100 -1.070 0.000 0.853 241 G HN 0.104 nan 8.290 nan 0.000 0.535 242 N N 0.072 118.495 118.700 -0.462 0.000 2.473 242 N HA 0.499 5.243 4.740 0.007 0.000 0.291 242 N C -0.067 175.364 175.510 -0.132 0.000 1.083 242 N CA -0.396 52.537 53.050 -0.194 0.000 0.951 242 N CB 1.970 40.386 38.487 -0.117 0.000 1.164 242 N HN 0.689 nan 8.380 nan 0.000 0.480 243 R N 0.243 120.678 120.500 -0.107 0.000 2.407 243 R HA 0.419 4.763 4.340 0.007 0.000 0.303 243 R C -0.453 175.744 176.300 -0.173 0.000 0.981 243 R CA -0.456 55.570 56.100 -0.124 0.000 0.905 243 R CB 0.713 30.949 30.300 -0.106 0.000 1.099 243 R HN 0.639 nan 8.270 nan 0.000 0.459 244 T N 0.987 115.355 114.554 -0.311 0.000 2.908 244 T HA 0.436 4.790 4.350 0.007 0.000 0.290 244 T C -0.696 173.671 174.700 -0.555 0.000 1.034 244 T CA -1.022 60.854 62.100 -0.373 0.000 1.010 244 T CB 1.569 70.249 68.868 -0.314 0.000 1.068 244 T HN 0.718 nan 8.240 nan 0.000 0.481 245 R N 1.961 122.253 120.500 -0.346 0.000 2.480 245 R HA 0.674 5.018 4.340 0.007 0.000 0.306 245 R C -1.829 174.352 176.300 -0.199 0.000 0.958 245 R CA -0.744 55.186 56.100 -0.284 0.000 0.861 245 R CB 1.660 31.866 30.300 -0.157 0.000 1.171 245 R HN 0.590 nan 8.270 nan 0.000 0.445 246 V N 4.793 124.613 119.914 -0.157 0.000 2.409 246 V HA 0.334 4.458 4.120 0.007 0.000 0.291 246 V C -0.389 175.683 176.094 -0.037 0.000 1.020 246 V CA -0.755 61.508 62.300 -0.063 0.000 0.848 246 V CB 1.567 33.412 31.823 0.037 0.000 0.990 246 V HN 0.705 nan 8.190 nan 0.000 0.430 247 K N 3.943 124.316 120.400 -0.046 0.000 2.316 247 K HA 0.476 4.800 4.320 0.007 0.000 0.267 247 K C -0.536 176.039 176.600 -0.042 0.000 1.025 247 K CA -0.514 55.763 56.287 -0.016 0.000 0.896 247 K CB 1.721 34.230 32.500 0.015 0.000 1.124 247 K HN 0.555 nan 8.250 nan 0.000 0.451 248 V N 7.461 127.354 119.914 -0.036 0.000 2.359 248 V HA 0.003 4.127 4.120 0.007 0.000 0.248 248 V C 0.882 176.902 176.094 -0.123 0.000 1.091 248 V CA 0.041 62.291 62.300 -0.082 0.000 1.103 248 V CB 0.237 32.017 31.823 -0.072 0.000 1.176 248 V HN 0.666 nan 8.190 nan 0.000 0.488 249 V N 3.158 123.007 119.914 -0.107 0.000 3.305 249 V HA 0.271 4.395 4.120 0.007 0.000 0.269 249 V C 0.765 176.695 176.094 -0.274 0.000 1.157 249 V CA 1.156 63.396 62.300 -0.099 0.000 1.157 249 V CB -1.136 30.723 31.823 0.060 0.000 0.772 249 V HN 0.843 nan 8.190 nan 0.000 0.498 250 K N 0.454 120.703 120.400 -0.252 0.000 2.551 250 K HA 0.515 4.839 4.320 0.007 0.000 0.269 250 K C -1.800 174.681 176.600 -0.198 0.000 0.949 250 K CA -0.696 55.442 56.287 -0.249 0.000 0.849 250 K CB 1.931 34.345 32.500 -0.142 0.000 1.411 250 K HN 0.189 nan 8.250 nan 0.000 0.432 251 N N 2.225 120.819 118.700 -0.178 0.000 2.864 251 N HA 0.136 4.880 4.740 0.007 0.000 0.247 251 N C -1.415 174.044 175.510 -0.084 0.000 1.071 251 N CA -0.392 52.588 53.050 -0.117 0.000 1.056 251 N CB 1.377 39.785 38.487 -0.131 0.000 1.661 251 N HN 0.632 nan 8.380 nan 0.000 0.570 252 K N 2.032 122.406 120.400 -0.044 0.000 2.455 252 K HA 0.201 4.525 4.320 0.007 0.000 0.206 252 K C 1.097 177.693 176.600 -0.007 0.000 1.027 252 K CA 0.257 56.532 56.287 -0.020 0.000 1.113 252 K CB 0.862 33.363 32.500 0.002 0.000 0.850 252 K HN 0.443 nan 8.250 nan 0.000 0.503 253 V N -3.828 116.076 119.914 -0.016 0.000 3.502 253 V HA 0.327 4.451 4.120 0.007 0.000 0.288 253 V C 0.479 176.567 176.094 -0.011 0.000 1.461 253 V CA -0.254 62.041 62.300 -0.007 0.000 1.029 253 V CB 0.753 32.572 31.823 -0.005 0.000 0.843 253 V HN 0.094 nan 8.190 nan 0.000 0.438 254 S N 0.427 116.114 115.700 -0.022 0.000 2.655 254 S HA 0.557 5.031 4.470 0.007 0.000 0.266 254 S C -3.246 171.333 174.600 -0.034 0.000 1.149 254 S CA -0.648 57.540 58.200 -0.020 0.000 0.818 254 S CB 1.843 65.031 63.200 -0.019 0.000 1.130 254 S HN 0.218 nan 8.310 nan 0.000 0.476 255 P HA 0.340 nan 4.420 nan 0.000 0.276 255 P C -2.573 174.683 177.300 -0.074 0.000 1.230 255 P CA -1.014 62.069 63.100 -0.028 0.000 0.776 255 P CB 0.436 32.142 31.700 0.012 0.000 0.888 256 P HA 0.124 nan 4.420 nan 0.000 0.318 256 P C 0.162 177.312 177.300 -0.250 0.000 1.309 256 P CA -0.249 62.625 63.100 -0.377 0.000 0.736 256 P CB 0.143 31.364 31.700 -0.799 0.000 1.440 257 F N -4.529 115.418 119.950 -0.005 0.000 3.093 257 F HA -0.219 4.311 4.527 0.006 0.000 0.283 257 F C 0.876 176.675 175.800 -0.003 0.000 0.848 257 F CA 0.827 58.825 58.000 -0.004 0.000 1.059 257 F CB -2.211 36.787 39.000 -0.002 0.000 1.191 257 F HN 0.145 nan 8.300 nan 0.000 0.514 258 K N 1.058 121.506 120.400 0.081 0.000 2.138 258 K HA 0.392 4.716 4.320 0.007 0.000 0.251 258 K C 0.764 177.395 176.600 0.052 0.000 1.015 258 K CA -0.278 56.046 56.287 0.062 0.000 0.917 258 K CB 0.710 33.226 32.500 0.027 0.000 1.021 258 K HN 0.194 nan 8.250 nan 0.000 0.485 259 Q N -0.547 119.280 119.800 0.045 0.000 2.445 259 Q HA 0.756 5.100 4.340 0.007 0.000 0.281 259 Q C -1.116 174.903 176.000 0.032 0.000 1.101 259 Q CA -1.035 54.786 55.803 0.031 0.000 0.833 259 Q CB 2.371 31.124 28.738 0.026 0.000 1.416 259 Q HN 0.657 nan 8.270 nan 0.000 0.451 260 A N 1.027 123.859 122.820 0.021 0.000 2.560 260 A HA 0.537 4.861 4.320 0.007 0.000 0.300 260 A C -1.337 176.236 177.584 -0.019 0.000 1.062 260 A CA -0.617 51.452 52.037 0.053 0.000 0.767 260 A CB 1.351 20.424 19.000 0.122 0.000 1.288 260 A HN 0.628 nan 8.150 nan 0.000 0.396 261 E N 0.135 120.320 120.200 -0.024 0.000 2.378 261 E HA 0.890 5.244 4.350 0.007 0.000 0.265 261 E C -1.260 175.288 176.600 -0.088 0.000 0.932 261 E CA -0.674 55.583 56.400 -0.238 0.000 0.795 261 E CB 2.508 32.114 29.700 -0.156 0.000 1.296 261 E HN 1.007 nan 8.360 nan 0.000 0.438 262 F N -1.968 117.952 119.950 -0.049 0.000 2.890 262 F HA 0.300 4.831 4.527 0.007 0.000 0.326 262 F C -1.769 173.993 175.800 -0.063 0.000 1.143 262 F CA -1.302 56.660 58.000 -0.064 0.000 0.906 262 F CB 0.521 39.474 39.000 -0.078 0.000 1.303 262 F HN 0.119 nan 8.300 nan 0.000 0.447 263 D N 2.660 123.182 120.400 0.205 0.000 2.210 263 D HA 0.447 5.091 4.640 0.007 0.000 0.249 263 D C -0.383 175.999 176.300 0.137 0.000 1.078 263 D CA 0.025 54.080 54.000 0.091 0.000 0.875 263 D CB 2.350 43.155 40.800 0.008 0.000 1.175 263 D HN 0.376 nan 8.370 nan 0.000 0.440 264 I N 3.456 124.067 120.570 0.069 0.000 2.428 264 I HA 0.149 4.323 4.170 0.007 0.000 0.279 264 I C -0.077 176.004 176.117 -0.060 0.000 1.040 264 I CA -0.576 60.768 61.300 0.073 0.000 1.171 264 I CB 0.799 38.866 38.000 0.112 0.000 1.312 264 I HN 0.125 nan 8.210 nan 0.000 0.470 265 L N 5.739 126.948 121.223 -0.024 0.000 2.367 265 L HA 0.104 4.448 4.340 0.007 0.000 0.275 265 L C 1.290 178.166 176.870 0.010 0.000 1.129 265 L CA -0.095 54.704 54.840 -0.069 0.000 0.839 265 L CB 0.222 42.283 42.059 0.003 0.000 1.133 265 L HN 0.490 nan 8.230 nan 0.000 0.453 266 Y N 2.544 122.894 120.300 0.083 0.000 2.348 266 Y HA -0.228 4.325 4.550 0.006 0.000 0.285 266 Y C 2.031 178.003 175.900 0.120 0.000 1.173 266 Y CA 1.340 59.487 58.100 0.078 0.000 1.263 266 Y CB -0.534 37.948 38.460 0.037 0.000 0.974 266 Y HN 0.761 nan 8.280 nan 0.000 0.547 267 G N -0.698 108.245 108.800 0.238 0.000 2.632 267 G HA2 -0.090 3.874 3.960 0.007 0.000 0.220 267 G HA3 -0.090 3.874 3.960 0.007 0.000 0.220 267 G C 0.967 175.977 174.900 0.184 0.000 1.439 267 G CA 0.098 45.312 45.100 0.190 0.000 0.934 267 G HN 0.247 nan 8.290 nan 0.000 0.536 268 Q N 0.737 120.595 119.800 0.097 0.000 2.482 268 Q HA 0.355 4.699 4.340 0.007 0.000 0.209 268 Q C 1.446 177.464 176.000 0.030 0.000 0.961 268 Q CA 0.636 56.455 55.803 0.027 0.000 0.945 268 Q CB -0.071 28.672 28.738 0.009 0.000 1.012 268 Q HN 0.775 nan 8.270 nan 0.000 0.515 269 G N 0.684 109.567 108.800 0.140 0.000 2.523 269 G HA2 -0.296 3.668 3.960 0.007 0.000 0.271 269 G HA3 -0.296 3.668 3.960 0.007 0.000 0.271 269 G C -0.083 174.908 174.900 0.150 0.000 1.146 269 G CA -0.304 44.914 45.100 0.195 0.000 0.961 269 G HN 0.194 nan 8.290 nan 0.000 0.549 270 I N 1.347 122.023 120.570 0.178 0.000 3.003 270 I HA 0.278 4.452 4.170 0.007 0.000 0.294 270 I C 1.141 177.245 176.117 -0.020 0.000 1.237 270 I CA 1.108 62.399 61.300 -0.015 0.000 1.417 270 I CB 1.061 38.838 38.000 -0.371 0.000 1.340 270 I HN 0.569 nan 8.210 nan 0.000 0.594 271 S N 5.589 121.269 115.700 -0.035 0.000 2.426 271 S HA 0.236 4.710 4.470 0.007 0.000 0.236 271 S C 1.107 175.663 174.600 -0.073 0.000 1.368 271 S CA -0.718 57.457 58.200 -0.041 0.000 1.154 271 S CB 0.065 63.248 63.200 -0.027 0.000 1.037 271 S HN 0.658 nan 8.310 nan 0.000 0.481 272 R N 2.588 123.031 120.500 -0.094 0.000 2.103 272 R HA -0.175 4.169 4.340 0.007 0.000 0.234 272 R C 1.451 177.693 176.300 -0.097 0.000 1.132 272 R CA 2.495 58.530 56.100 -0.109 0.000 0.925 272 R CB -0.336 29.903 30.300 -0.102 0.000 0.842 272 R HN 0.557 nan 8.270 nan 0.000 0.430 273 E N -0.588 119.560 120.200 -0.087 0.000 2.072 273 E HA -0.219 4.135 4.350 0.007 0.000 0.218 273 E C 1.859 178.392 176.600 -0.112 0.000 1.051 273 E CA 1.923 58.265 56.400 -0.096 0.000 0.880 273 E CB -0.913 28.736 29.700 -0.084 0.000 0.783 273 E HN 0.644 nan 8.360 nan 0.000 0.473 274 G N -0.394 108.343 108.800 -0.105 0.000 2.462 274 G HA2 -0.301 3.663 3.960 0.007 0.000 0.220 274 G HA3 -0.301 3.663 3.960 0.007 0.000 0.220 274 G C 1.644 176.483 174.900 -0.103 0.000 1.121 274 G CA 1.123 46.150 45.100 -0.122 0.000 0.758 274 G HN 0.347 nan 8.290 nan 0.000 0.559 275 S N -0.609 115.044 115.700 -0.078 0.000 2.474 275 S HA 0.010 4.484 4.470 0.007 0.000 0.235 275 S C 2.183 176.733 174.600 -0.084 0.000 0.997 275 S CA 0.660 58.824 58.200 -0.060 0.000 0.949 275 S CB -0.097 63.063 63.200 -0.066 0.000 0.766 275 S HN 0.148 nan 8.310 nan 0.000 0.517 276 L N 1.107 122.265 121.223 -0.109 0.000 2.145 276 L HA 0.284 4.628 4.340 0.007 0.000 0.201 276 L C 2.110 178.906 176.870 -0.122 0.000 1.075 276 L CA 1.117 55.883 54.840 -0.122 0.000 0.773 276 L CB -0.897 41.079 42.059 -0.138 0.000 0.936 276 L HN 0.296 nan 8.230 nan 0.000 0.451 277 I N 0.031 120.510 120.570 -0.151 0.000 2.113 277 I HA -0.378 3.796 4.170 0.007 0.000 0.242 277 I C 2.136 178.192 176.117 -0.102 0.000 1.064 277 I CA 1.590 62.779 61.300 -0.185 0.000 1.320 277 I CB -0.607 37.184 38.000 -0.348 0.000 1.028 277 I HN 0.334 nan 8.210 nan 0.000 0.406 278 D N 1.055 121.403 120.400 -0.088 0.000 2.108 278 D HA -0.227 4.416 4.640 0.007 0.000 0.190 278 D C 2.174 178.480 176.300 0.011 0.000 0.995 278 D CA 1.696 55.684 54.000 -0.020 0.000 0.834 278 D CB -0.374 40.415 40.800 -0.018 0.000 0.967 278 D HN 0.387 nan 8.370 nan 0.000 0.446 279 M N 0.690 120.274 119.600 -0.027 0.000 2.630 279 M HA 0.011 4.495 4.480 0.007 0.000 0.254 279 M C 2.137 178.421 176.300 -0.027 0.000 1.092 279 M CA 0.651 55.921 55.300 -0.049 0.000 1.087 279 M CB -0.197 32.309 32.600 -0.156 0.000 1.453 279 M HN 0.022 nan 8.290 nan 0.000 0.509 280 G N 0.633 109.427 108.800 -0.009 0.000 2.394 280 G HA2 -0.097 3.867 3.960 0.007 0.000 0.215 280 G HA3 -0.097 3.867 3.960 0.007 0.000 0.215 280 G C 1.501 176.470 174.900 0.114 0.000 1.165 280 G CA 0.981 46.095 45.100 0.023 0.000 0.784 280 G HN 0.434 nan 8.290 nan 0.000 0.535 281 V N -1.233 118.760 119.914 0.132 0.000 2.407 281 V HA 0.096 4.220 4.120 0.007 0.000 0.245 281 V C 2.204 178.389 176.094 0.151 0.000 1.041 281 V CA 2.195 64.592 62.300 0.162 0.000 1.040 281 V CB -0.539 31.403 31.823 0.198 0.000 0.671 281 V HN 0.403 nan 8.190 nan 0.000 0.455 282 E N -0.198 120.100 120.200 0.162 0.000 2.331 282 E HA -0.251 4.103 4.350 0.007 0.000 0.199 282 E C 1.303 178.045 176.600 0.236 0.000 1.008 282 E CA 1.316 57.827 56.400 0.184 0.000 0.843 282 E CB -0.076 29.747 29.700 0.204 0.000 0.761 282 E HN 0.864 nan 8.360 nan 0.000 0.507 283 H N -2.024 117.073 119.070 0.045 0.000 2.674 283 H HA 0.267 4.827 4.556 0.006 0.000 0.274 283 H C 0.918 176.279 175.328 0.055 0.000 1.121 283 H CA 0.454 56.527 56.048 0.042 0.000 1.132 283 H CB 1.114 30.896 29.762 0.034 0.000 1.606 283 H HN 0.270 nan 8.280 nan 0.000 0.558 284 G N 0.178 109.063 108.800 0.143 0.000 2.284 284 G HA2 -0.477 3.486 3.960 0.007 0.000 0.268 284 G HA3 -0.477 3.486 3.960 0.007 0.000 0.268 284 G C 1.497 176.486 174.900 0.149 0.000 0.980 284 G CA 0.920 46.090 45.100 0.117 0.000 0.631 284 G HN 0.512 nan 8.290 nan 0.000 0.548 285 F N 0.367 120.426 119.950 0.182 0.000 2.529 285 F HA 0.567 5.097 4.527 0.007 0.000 0.297 285 F C 1.360 177.354 175.800 0.323 0.000 1.114 285 F CA 1.626 59.763 58.000 0.229 0.000 1.467 285 F CB -0.131 38.983 39.000 0.190 0.000 1.096 285 F HN 0.908 nan 8.300 nan 0.000 0.586 286 I N -1.485 119.235 120.570 0.250 0.000 2.913 286 I HA 0.762 4.936 4.170 0.007 0.000 0.302 286 I C -0.604 175.644 176.117 0.220 0.000 1.246 286 I CA -0.974 60.504 61.300 0.297 0.000 1.010 286 I CB 1.937 40.081 38.000 0.241 0.000 1.259 286 I HN 0.337 nan 8.210 nan 0.000 0.434 287 R N 3.549 124.172 120.500 0.206 0.000 2.888 287 R HA 0.950 5.294 4.340 0.007 0.000 0.266 287 R C -1.039 175.330 176.300 0.114 0.000 1.020 287 R CA -0.291 55.893 56.100 0.140 0.000 0.963 287 R CB 0.931 31.287 30.300 0.092 0.000 1.197 287 R HN 0.993 nan 8.270 nan 0.000 0.481 288 K N 0.140 120.555 120.400 0.025 0.000 2.307 288 K HA 0.578 4.902 4.320 0.007 0.000 0.263 288 K C 0.224 176.795 176.600 -0.048 0.000 0.973 288 K CA 0.069 56.292 56.287 -0.107 0.000 0.846 288 K CB 1.602 33.969 32.500 -0.220 0.000 1.100 288 K HN 1.015 nan 8.250 nan 0.000 0.438 289 S N 1.578 117.269 115.700 -0.015 0.000 2.537 289 S HA 0.453 4.927 4.470 0.007 0.000 0.246 289 S C 0.670 175.276 174.600 0.011 0.000 1.036 289 S CA 0.409 58.613 58.200 0.006 0.000 1.041 289 S CB -0.881 62.334 63.200 0.025 0.000 0.799 289 S HN 2.132 nan 8.310 nan 0.000 0.456 290 G N 0.687 109.488 108.800 0.001 0.000 3.043 290 G HA2 -0.104 3.860 3.960 0.007 0.000 0.239 290 G HA3 -0.104 3.860 3.960 0.007 0.000 0.239 290 G C 0.342 175.335 174.900 0.155 0.000 1.042 290 G CA -0.225 44.901 45.100 0.043 0.000 1.189 290 G HN 0.919 nan 8.290 nan 0.000 0.578 291 S N -2.118 113.547 115.700 -0.058 0.000 3.011 291 S HA -0.238 4.236 4.470 0.007 0.000 0.278 291 S C 0.632 175.092 174.600 -0.232 0.000 1.300 291 S CA 2.114 60.221 58.200 -0.156 0.000 1.248 291 S CB -1.145 62.060 63.200 0.009 0.000 1.517 291 S HN 1.236 nan 8.310 nan 0.000 0.685 292 W N 1.955 123.083 121.300 -0.286 0.000 2.313 292 W HA 0.628 5.292 4.660 0.007 0.000 0.315 292 W C -0.185 176.243 176.519 -0.153 0.000 0.917 292 W CA -1.189 56.070 57.345 -0.145 0.000 1.626 292 W CB -0.397 29.026 29.460 -0.062 0.000 1.574 292 W HN 0.069 nan 8.180 nan 0.000 0.395 293 F N 1.815 121.833 119.950 0.113 0.000 2.629 293 F HA 0.157 4.687 4.527 0.006 0.000 0.377 293 F C 1.266 177.147 175.800 0.135 0.000 1.101 293 F CA 0.878 58.937 58.000 0.098 0.000 1.301 293 F CB 0.369 39.390 39.000 0.035 0.000 1.062 293 F HN -0.052 nan 8.300 nan 0.000 0.583 294 T N 3.850 118.583 114.554 0.298 0.000 3.032 294 T HA 0.286 4.640 4.350 0.007 0.000 0.312 294 T C -1.857 173.006 174.700 0.271 0.000 1.078 294 T CA -0.556 61.691 62.100 0.246 0.000 1.028 294 T CB 0.294 69.269 68.868 0.178 0.000 1.091 294 T HN 0.383 nan 8.240 nan 0.000 0.457 295 Y N 6.096 126.458 120.300 0.104 0.000 2.595 295 Y HA 0.353 4.907 4.550 0.007 0.000 0.336 295 Y C 0.467 176.403 175.900 0.061 0.000 0.996 295 Y CA -1.400 56.747 58.100 0.078 0.000 1.260 295 Y CB -0.010 38.488 38.460 0.063 0.000 1.108 295 Y HN 0.879 nan 8.280 nan 0.000 0.509 296 E N 4.180 124.271 120.200 -0.181 0.000 1.839 296 E HA -0.209 4.145 4.350 0.007 0.000 0.229 296 E C 0.778 177.281 176.600 -0.162 0.000 1.512 296 E CA 0.844 57.104 56.400 -0.234 0.000 0.767 296 E CB -1.391 28.063 29.700 -0.410 0.000 0.942 296 E HN 1.171 nan 8.360 nan 0.000 0.301 297 G N 3.048 111.814 108.800 -0.056 0.000 4.045 297 G HA2 -0.344 3.620 3.960 0.007 0.000 0.261 297 G HA3 -0.344 3.620 3.960 0.007 0.000 0.261 297 G C -0.108 174.807 174.900 0.025 0.000 1.772 297 G CA -0.002 45.085 45.100 -0.022 0.000 1.264 297 G HN 0.645 nan 8.290 nan 0.000 0.609 298 E N 2.777 123.003 120.200 0.042 0.000 2.324 298 E HA 0.420 4.774 4.350 0.007 0.000 0.271 298 E C 0.954 177.633 176.600 0.131 0.000 1.028 298 E CA 0.084 56.535 56.400 0.084 0.000 0.890 298 E CB 0.313 30.064 29.700 0.086 0.000 1.004 298 E HN 0.593 nan 8.360 nan 0.000 0.431 299 Q N 3.125 123.015 119.800 0.150 0.000 2.306 299 Q HA 0.153 4.497 4.340 0.007 0.000 0.241 299 Q C 0.390 176.499 176.000 0.182 0.000 0.948 299 Q CA -0.348 55.575 55.803 0.200 0.000 0.886 299 Q CB 1.068 29.968 28.738 0.269 0.000 1.227 299 Q HN 0.584 nan 8.270 nan 0.000 0.457 300 L N 0.715 122.056 121.223 0.196 0.000 2.145 300 L HA 0.329 4.673 4.340 0.007 0.000 0.201 300 L C 0.985 177.910 176.870 0.092 0.000 1.075 300 L CA 0.886 55.808 54.840 0.136 0.000 0.773 300 L CB -0.120 42.019 42.059 0.132 0.000 0.936 300 L HN 0.983 nan 8.230 nan 0.000 0.451 301 G N -0.713 108.153 108.800 0.110 0.000 2.339 301 G HA2 0.062 4.026 3.960 0.007 0.000 0.302 301 G HA3 0.062 4.026 3.960 0.007 0.000 0.302 301 G C -1.807 172.999 174.900 -0.156 0.000 1.425 301 G CA -0.740 44.328 45.100 -0.054 0.000 0.899 301 G HN -0.063 nan 8.290 nan 0.000 0.619 302 Q N 0.215 119.649 119.800 -0.609 0.000 2.361 302 Q HA 0.531 4.875 4.340 0.007 0.000 0.250 302 Q C 0.307 176.147 176.000 -0.267 0.000 1.023 302 Q CA 0.533 55.858 55.803 -0.796 0.000 0.915 302 Q CB 0.381 28.116 28.738 -1.671 0.000 1.238 302 Q HN 2.382 nan 8.270 nan 0.000 0.451 303 G N 3.193 112.041 108.800 0.080 0.000 3.055 303 G HA2 -0.163 3.801 3.960 0.007 0.000 0.685 303 G HA3 -0.163 3.801 3.960 0.007 0.000 0.685 303 G C -0.091 174.929 174.900 0.199 0.000 1.212 303 G CA -0.352 44.861 45.100 0.187 0.000 0.822 303 G HN 0.670 nan 8.290 nan 0.000 0.610 304 K N 0.487 120.980 120.400 0.156 0.000 2.077 304 K HA -0.234 4.090 4.320 0.007 0.000 0.213 304 K C 2.107 178.565 176.600 -0.236 0.000 1.051 304 K CA 2.129 58.227 56.287 -0.315 0.000 0.929 304 K CB 0.002 32.396 32.500 -0.178 0.000 0.715 304 K HN 0.492 nan 8.250 nan 0.000 0.451 305 E N 0.860 120.995 120.200 -0.108 0.000 2.204 305 E HA -0.115 4.239 4.350 0.007 0.000 0.194 305 E C 1.355 177.904 176.600 -0.086 0.000 0.989 305 E CA 1.200 57.547 56.400 -0.089 0.000 0.824 305 E CB -0.051 29.619 29.700 -0.051 0.000 0.756 305 E HN 0.271 nan 8.360 nan 0.000 0.477 306 N N -0.252 118.401 118.700 -0.078 0.000 2.171 306 N HA -0.046 4.698 4.740 0.007 0.000 0.184 306 N C 1.501 176.965 175.510 -0.076 0.000 1.021 306 N CA 1.434 54.440 53.050 -0.073 0.000 0.854 306 N CB -0.357 38.077 38.487 -0.088 0.000 0.994 306 N HN 0.209 nan 8.380 nan 0.000 0.426 307 A N 0.896 123.654 122.820 -0.103 0.000 1.969 307 A HA -0.030 4.294 4.320 0.007 0.000 0.218 307 A C 2.434 179.934 177.584 -0.139 0.000 1.169 307 A CA 1.884 53.852 52.037 -0.116 0.000 0.635 307 A CB -0.876 17.975 19.000 -0.247 0.000 0.810 307 A HN 0.352 nan 8.150 nan 0.000 0.445 308 R N -0.794 119.607 120.500 -0.164 0.000 2.081 308 R HA -0.064 4.280 4.340 0.007 0.000 0.235 308 R C 2.510 178.759 176.300 -0.085 0.000 1.131 308 R CA 2.712 58.733 56.100 -0.132 0.000 0.960 308 R CB -1.721 28.504 30.300 -0.125 0.000 0.856 308 R HN 0.755 nan 8.270 nan 0.000 0.436 309 K N -0.836 119.522 120.400 -0.070 0.000 1.978 309 K HA 0.024 4.347 4.320 0.007 0.000 0.214 309 K C 2.707 179.284 176.600 -0.039 0.000 1.049 309 K CA 2.761 59.020 56.287 -0.046 0.000 0.939 309 K CB -1.914 30.562 32.500 -0.040 0.000 0.721 309 K HN 1.028 nan 8.250 nan 0.000 0.441 310 F N 0.787 120.716 119.950 -0.035 0.000 2.154 310 F HA 0.082 4.613 4.527 0.007 0.000 0.301 310 F C 2.615 178.400 175.800 -0.026 0.000 1.087 310 F CA 2.019 60.007 58.000 -0.019 0.000 1.274 310 F CB -0.835 38.164 39.000 -0.002 0.000 1.009 310 F HN 0.254 nan 8.300 nan 0.000 0.485 311 L N -0.678 120.515 121.223 -0.049 0.000 2.275 311 L HA -0.029 4.315 4.340 0.007 0.000 0.215 311 L C 2.271 179.108 176.870 -0.055 0.000 1.119 311 L CA 0.770 55.572 54.840 -0.062 0.000 0.790 311 L CB -0.155 41.846 42.059 -0.097 0.000 0.919 311 L HN 0.443 nan 8.230 nan 0.000 0.443 312 L N -1.042 120.152 121.223 -0.048 0.000 2.591 312 L HA 0.026 4.370 4.340 0.007 0.000 0.228 312 L C 2.039 178.892 176.870 -0.027 0.000 1.133 312 L CA 1.033 55.849 54.840 -0.040 0.000 0.880 312 L CB -0.350 41.685 42.059 -0.039 0.000 1.033 312 L HN 0.143 nan 8.230 nan 0.000 0.450 313 E N 0.177 120.363 120.200 -0.022 0.000 2.127 313 E HA 0.081 4.435 4.350 0.007 0.000 0.191 313 E C -0.075 176.520 176.600 -0.010 0.000 0.964 313 E CA 0.356 56.749 56.400 -0.012 0.000 0.832 313 E CB 0.071 29.767 29.700 -0.006 0.000 0.790 313 E HN 0.625 nan 8.360 nan 0.000 0.465 314 N N 0.208 118.902 118.700 -0.010 0.000 2.524 314 N HA 0.170 4.914 4.740 0.007 0.000 0.261 314 N C 0.097 175.598 175.510 -0.015 0.000 0.998 314 N CA -0.209 52.837 53.050 -0.006 0.000 0.915 314 N CB 1.509 39.999 38.487 0.006 0.000 1.187 314 N HN -0.333 nan 8.380 nan 0.000 0.507 315 T N -0.047 114.497 114.554 -0.016 0.000 2.849 315 T HA -0.213 4.141 4.350 0.007 0.000 0.270 315 T C 1.246 175.934 174.700 -0.021 0.000 1.066 315 T CA 1.727 63.813 62.100 -0.023 0.000 1.130 315 T CB -0.253 68.603 68.868 -0.020 0.000 0.864 315 T HN 0.721 nan 8.240 nan 0.000 0.481 316 D N 1.493 121.888 120.400 -0.008 0.000 2.081 316 D HA -0.099 4.545 4.640 0.007 0.000 0.194 316 D C 2.286 178.586 176.300 0.001 0.000 0.986 316 D CA 1.091 55.092 54.000 0.001 0.000 0.837 316 D CB -1.177 39.632 40.800 0.014 0.000 0.985 316 D HN 0.318 nan 8.370 nan 0.000 0.448 317 V N 1.398 121.318 119.914 0.010 0.000 2.453 317 V HA -0.243 3.881 4.120 0.007 0.000 0.252 317 V C 2.510 178.555 176.094 -0.081 0.000 1.068 317 V CA 2.605 64.911 62.300 0.011 0.000 1.070 317 V CB -0.790 31.055 31.823 0.038 0.000 0.664 317 V HN 0.398 nan 8.190 nan 0.000 0.461 318 A N 0.254 123.029 122.820 -0.076 0.000 1.832 318 A HA -0.237 4.087 4.320 0.007 0.000 0.214 318 A C 2.007 179.534 177.584 -0.095 0.000 1.200 318 A CA 2.056 54.030 52.037 -0.104 0.000 0.610 318 A CB -1.090 17.863 19.000 -0.079 0.000 0.842 318 A HN 0.720 nan 8.150 nan 0.000 0.444 319 N N -0.634 118.030 118.700 -0.060 0.000 2.192 319 N HA -0.226 4.518 4.740 0.007 0.000 0.188 319 N C 1.867 177.351 175.510 -0.042 0.000 1.013 319 N CA 1.351 54.373 53.050 -0.047 0.000 0.863 319 N CB -0.128 38.342 38.487 -0.028 0.000 0.990 319 N HN 0.734 nan 8.380 nan 0.000 0.430 320 E N 1.357 121.536 120.200 -0.036 0.000 2.006 320 E HA -0.119 4.235 4.350 0.007 0.000 0.192 320 E C 2.030 178.599 176.600 -0.051 0.000 0.993 320 E CA 0.760 57.156 56.400 -0.007 0.000 0.808 320 E CB 0.042 29.772 29.700 0.051 0.000 0.764 320 E HN 0.259 nan 8.360 nan 0.000 0.449 321 I N 1.100 121.563 120.570 -0.178 0.000 2.248 321 I HA -0.293 3.881 4.170 0.007 0.000 0.248 321 I C 2.634 178.665 176.117 -0.144 0.000 1.107 321 I CA 1.404 62.539 61.300 -0.275 0.000 1.373 321 I CB -0.384 37.354 38.000 -0.435 0.000 1.055 321 I HN 0.321 nan 8.210 nan 0.000 0.418 322 E N 1.626 121.756 120.200 -0.116 0.000 2.028 322 E HA -0.261 4.093 4.350 0.007 0.000 0.191 322 E C 2.535 179.100 176.600 -0.059 0.000 0.988 322 E CA 1.900 58.246 56.400 -0.090 0.000 0.799 322 E CB -0.043 29.609 29.700 -0.081 0.000 0.755 322 E HN 0.382 nan 8.360 nan 0.000 0.447 323 K N 0.561 120.937 120.400 -0.040 0.000 2.077 323 K HA -0.296 4.028 4.320 0.007 0.000 0.213 323 K C 2.276 178.875 176.600 -0.002 0.000 1.051 323 K CA 2.913 59.191 56.287 -0.015 0.000 0.929 323 K CB -1.753 30.747 32.500 0.001 0.000 0.715 323 K HN 0.357 nan 8.250 nan 0.000 0.451 324 K N -0.232 120.172 120.400 0.008 0.000 2.031 324 K HA 0.337 4.661 4.320 0.007 0.000 0.205 324 K C 2.763 179.375 176.600 0.021 0.000 1.049 324 K CA 1.980 58.287 56.287 0.033 0.000 0.939 324 K CB -1.543 31.002 32.500 0.074 0.000 0.717 324 K HN 1.072 nan 8.250 nan 0.000 0.438 325 I N 1.476 122.036 120.570 -0.017 0.000 2.399 325 I HA -0.061 4.113 4.170 0.007 0.000 0.254 325 I C 2.773 178.853 176.117 -0.061 0.000 1.146 325 I CA 3.034 64.295 61.300 -0.066 0.000 1.412 325 I CB -2.089 35.827 38.000 -0.139 0.000 1.076 325 I HN 0.661 nan 8.210 nan 0.000 0.432 326 K N -0.258 120.119 120.400 -0.038 0.000 2.262 326 K HA 0.046 4.370 4.320 0.007 0.000 0.200 326 K C 1.998 178.598 176.600 0.000 0.000 1.049 326 K CA 1.169 57.439 56.287 -0.028 0.000 0.979 326 K CB -0.395 32.085 32.500 -0.033 0.000 0.773 326 K HN 0.698 nan 8.250 nan 0.000 0.474 327 E N 0.740 120.948 120.200 0.013 0.000 2.371 327 E HA 0.026 4.380 4.350 0.007 0.000 0.194 327 E C 1.221 177.846 176.600 0.041 0.000 1.012 327 E CA 0.788 57.202 56.400 0.024 0.000 0.860 327 E CB 0.100 29.815 29.700 0.025 0.000 0.811 327 E HN 0.618 nan 8.360 nan 0.000 0.502 328 K N -0.457 119.980 120.400 0.063 0.000 2.458 328 K HA 0.169 4.493 4.320 0.007 0.000 0.194 328 K C 0.696 177.359 176.600 0.105 0.000 1.024 328 K CA 0.239 56.584 56.287 0.096 0.000 1.108 328 K CB 0.556 33.156 32.500 0.167 0.000 0.846 328 K HN 0.130 nan 8.250 nan 0.000 0.518 329 L N -1.738 119.528 121.223 0.071 0.000 3.316 329 L HA 0.238 4.582 4.340 0.007 0.000 0.300 329 L C 0.684 177.574 176.870 0.034 0.000 1.128 329 L CA -0.156 54.723 54.840 0.064 0.000 1.111 329 L CB 0.997 43.096 42.059 0.066 0.000 1.687 329 L HN 0.243 nan 8.230 nan 0.000 0.594 330 G N 0.000 108.814 108.800 0.023 0.000 5.446 330 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 330 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 330 G CA 0.000 45.108 45.100 0.013 0.000 0.502 330 G HN 0.000 nan 8.290 nan 0.000 0.925