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 3drr_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTEMEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKK KDSTKWRKLV DFRELNKRTQ DFWEVQLGIP HPAGLKKKKS DATA SEQUENCE VTVLDVGDAY FSVPLDEDFR KYTAFTIPSI NNETPGIRYQ YNVLPQGWKG DATA SEQUENCE SPAIFQSSMT KILEPFRKQN PDIVICQYMD DLYVGSDLEI GQHRTKIEEL DATA SEQUENCE RQHLLRWGLT XXXXXXXXXX XXXXXGYELH PDKWTVQPIV LPEKDSWTVN DATA SEQUENCE DIQKLVGKLN WASQIYPGIK VRQLCKLLRG TKALTEVIPL TEEAELELAE DATA SEQUENCE NREILKEPVH GVYYDPSKDL IAEIQKQGQG QWTYQIYQEP FKNLKTGKYA DATA SEQUENCE RXXXXHTNDV KQLTEAVQKI TTESIVIWGK TPKFKLPIQK ETWETWWTEY DATA SEQUENCE WQATWIPEWE FVNTPPLVKL WYQ 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.653 176.600 0.088 0.000 1.382 6 E CA 0.000 56.444 56.400 0.073 0.000 0.976 6 E CB 0.000 29.737 29.700 0.062 0.000 0.812 7 T N -1.593 113.014 114.554 0.089 0.000 2.943 7 T HA 0.614 4.963 4.350 -0.002 0.000 0.284 7 T C -0.070 174.694 174.700 0.105 0.000 1.015 7 T CA -0.491 61.672 62.100 0.104 0.000 1.042 7 T CB 1.643 70.574 68.868 0.105 0.000 1.055 7 T HN 0.578 nan 8.240 nan 0.000 0.500 8 V N 2.183 122.172 119.914 0.125 0.000 2.481 8 V HA 0.559 4.678 4.120 -0.002 0.000 0.286 8 V C -2.661 173.513 176.094 0.133 0.000 1.042 8 V CA -2.370 60.018 62.300 0.147 0.000 0.928 8 V CB 1.046 32.992 31.823 0.206 0.000 0.986 8 V HN 0.824 nan 8.190 nan 0.000 0.462 9 P HA 0.298 nan 4.420 nan 0.000 0.281 9 P C -1.057 176.314 177.300 0.118 0.000 1.286 9 P CA 0.048 63.218 63.100 0.118 0.000 0.772 9 P CB 0.889 32.659 31.700 0.118 0.000 0.862 10 V N 3.928 123.810 119.914 -0.053 0.000 2.472 10 V HA 0.542 4.661 4.120 -0.002 0.000 0.290 10 V C 0.298 176.391 176.094 -0.002 0.000 1.037 10 V CA -0.654 61.458 62.300 -0.312 0.000 0.908 10 V CB 1.469 32.686 31.823 -1.010 0.000 0.985 10 V HN 0.466 nan 8.190 nan 0.000 0.454 11 K N 3.983 124.421 120.400 0.062 0.000 2.507 11 K HA 0.491 4.810 4.320 -0.002 0.000 0.252 11 K C -1.303 175.369 176.600 0.120 0.000 0.943 11 K CA -0.936 55.437 56.287 0.144 0.000 0.808 11 K CB 2.186 34.765 32.500 0.131 0.000 1.142 11 K HN 0.410 nan 8.250 nan 0.000 0.426 12 L N 2.945 124.225 121.223 0.095 0.000 2.593 12 L HA 0.000 4.339 4.340 -0.002 0.000 0.287 12 L C 0.447 177.327 176.870 0.015 0.000 1.243 12 L CA 0.857 55.695 54.840 -0.002 0.000 0.890 12 L CB -0.133 41.820 42.059 -0.176 0.000 1.134 12 L HN 0.619 nan 8.230 nan 0.000 0.502 13 K N 6.002 126.407 120.400 0.008 0.000 2.491 13 K HA 0.006 4.325 4.320 -0.002 0.000 0.279 13 K C -2.041 174.559 176.600 0.000 0.000 1.026 13 K CA -1.092 55.194 56.287 -0.001 0.000 1.070 13 K CB -0.191 32.298 32.500 -0.018 0.000 0.887 13 K HN 0.446 nan 8.250 nan 0.000 0.481 14 P HA -0.148 nan 4.420 nan 0.000 0.261 14 P C 0.586 177.892 177.300 0.012 0.000 1.165 14 P CA 0.865 63.974 63.100 0.014 0.000 0.759 14 P CB 0.488 32.195 31.700 0.012 0.000 0.772 15 G N 1.968 110.778 108.800 0.018 0.000 2.159 15 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.256 15 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.256 15 G C 0.000 174.912 174.900 0.020 0.000 0.977 15 G CA 0.450 45.561 45.100 0.019 0.000 0.652 15 G HN 0.839 nan 8.290 nan 0.000 0.531 16 M N -0.930 118.679 119.600 0.014 0.000 2.622 16 M HA 0.762 5.241 4.480 -0.002 0.000 0.276 16 M C -1.654 174.641 176.300 -0.008 0.000 1.265 16 M CA -0.565 54.742 55.300 0.011 0.000 0.850 16 M CB 2.401 35.005 32.600 0.008 0.000 1.720 16 M HN 0.181 nan 8.290 nan 0.000 0.465 17 D N 0.718 121.119 120.400 0.001 0.000 2.732 17 D HA 0.507 5.146 4.640 -0.002 0.000 0.292 17 D C -0.076 176.178 176.300 -0.075 0.000 1.135 17 D CA -0.108 53.874 54.000 -0.029 0.000 1.071 17 D CB 1.413 42.291 40.800 0.130 0.000 1.457 17 D HN 0.973 nan 8.370 nan 0.000 0.547 18 G N 0.150 108.843 108.800 -0.179 0.000 2.669 18 G HA2 0.175 4.134 3.960 -0.002 0.000 0.227 18 G HA3 0.175 4.134 3.960 -0.002 0.000 0.227 18 G C -2.199 172.776 174.900 0.125 0.000 1.210 18 G CA -0.442 44.460 45.100 -0.331 0.000 0.855 18 G HN 0.458 nan 8.290 nan 0.000 0.551 19 P HA 0.241 nan 4.420 nan 0.000 0.281 19 P C -0.437 177.007 177.300 0.241 0.000 1.252 19 P CA -0.114 63.079 63.100 0.154 0.000 0.778 19 P CB 1.112 32.887 31.700 0.126 0.000 0.895 20 K N 2.026 122.531 120.400 0.176 0.000 3.205 20 K HA 0.260 4.579 4.320 -0.002 0.000 0.202 20 K C -0.336 176.325 176.600 0.103 0.000 1.160 20 K CA -0.566 55.802 56.287 0.135 0.000 0.995 20 K CB 0.656 33.214 32.500 0.096 0.000 1.041 20 K HN 0.215 nan 8.250 nan 0.000 0.507 21 V N 1.521 121.501 119.914 0.111 0.000 2.583 21 V HA 0.102 4.221 4.120 -0.002 0.000 0.287 21 V C 0.801 176.948 176.094 0.090 0.000 1.051 21 V CA -0.436 61.928 62.300 0.108 0.000 1.010 21 V CB 0.924 32.818 31.823 0.117 0.000 0.988 21 V HN 0.328 nan 8.190 nan 0.000 0.478 22 K N 2.341 122.799 120.400 0.096 0.000 2.336 22 K HA 0.145 4.464 4.320 -0.002 0.000 0.262 22 K C 0.069 176.713 176.600 0.073 0.000 0.992 22 K CA -0.145 56.182 56.287 0.066 0.000 0.927 22 K CB 0.324 32.863 32.500 0.066 0.000 0.956 22 K HN 0.683 nan 8.250 nan 0.000 0.495 23 Q N 2.321 122.131 119.800 0.017 0.000 2.331 23 Q HA 0.146 4.485 4.340 -0.002 0.000 0.257 23 Q C -1.611 174.400 176.000 0.018 0.000 0.957 23 Q CA -0.350 55.452 55.803 -0.001 0.000 0.923 23 Q CB 0.445 29.158 28.738 -0.043 0.000 1.212 23 Q HN 0.421 nan 8.270 nan 0.000 0.443 24 W N 6.470 127.764 121.300 -0.011 0.000 2.193 24 W HA 0.189 4.848 4.660 -0.002 0.000 0.338 24 W C -1.715 174.796 176.519 -0.013 0.000 1.310 24 W CA -0.964 56.411 57.345 0.049 0.000 1.243 24 W CB 0.383 29.960 29.460 0.195 0.000 1.165 24 W HN 0.582 nan 8.180 nan 0.000 0.566 25 P HA 0.154 nan 4.420 nan 0.000 0.272 25 P C -1.167 176.165 177.300 0.054 0.000 1.223 25 P CA -0.136 62.917 63.100 -0.077 0.000 0.784 25 P CB 0.988 32.574 31.700 -0.189 0.000 0.923 26 L N 1.249 122.466 121.223 -0.011 0.000 2.323 26 L HA 0.531 4.870 4.340 -0.002 0.000 0.265 26 L C 0.839 177.667 176.870 -0.071 0.000 1.012 26 L CA -0.426 54.397 54.840 -0.030 0.000 0.820 26 L CB 1.683 43.710 42.059 -0.053 0.000 1.334 26 L HN 0.485 nan 8.230 nan 0.000 0.427 27 T N -2.424 112.072 114.554 -0.096 0.000 2.904 27 T HA 0.193 4.542 4.350 -0.002 0.000 0.290 27 T C 0.954 175.591 174.700 -0.104 0.000 1.018 27 T CA -0.288 61.757 62.100 -0.092 0.000 1.075 27 T CB 0.723 69.540 68.868 -0.086 0.000 0.986 27 T HN 0.692 nan 8.240 nan 0.000 0.523 28 E N 0.473 120.626 120.200 -0.078 0.000 2.147 28 E HA -0.276 4.073 4.350 -0.002 0.000 0.199 28 E C 1.855 178.394 176.600 -0.103 0.000 1.005 28 E CA 2.079 58.434 56.400 -0.075 0.000 0.810 28 E CB -0.012 29.660 29.700 -0.046 0.000 0.736 28 E HN 0.934 nan 8.360 nan 0.000 0.460 29 E N 0.338 120.474 120.200 -0.106 0.000 2.158 29 E HA -0.179 4.170 4.350 -0.002 0.000 0.191 29 E C 1.849 178.228 176.600 -0.367 0.000 0.982 29 E CA 0.906 57.225 56.400 -0.134 0.000 0.823 29 E CB 0.017 29.712 29.700 -0.008 0.000 0.766 29 E HN 0.023 nan 8.360 nan 0.000 0.468 30 K N 0.249 120.408 120.400 -0.401 0.000 2.296 30 K HA 0.089 4.408 4.320 -0.002 0.000 0.200 30 K C 1.984 178.336 176.600 -0.413 0.000 1.048 30 K CA 0.581 56.502 56.287 -0.611 0.000 0.966 30 K CB 0.118 32.364 32.500 -0.422 0.000 0.754 30 K HN 0.202 nan 8.250 nan 0.000 0.466 31 I N 1.225 121.641 120.570 -0.256 0.000 2.233 31 I HA -0.265 3.904 4.170 -0.002 0.000 0.243 31 I C 1.848 177.871 176.117 -0.156 0.000 1.093 31 I CA 1.080 62.279 61.300 -0.170 0.000 1.380 31 I CB -0.117 37.817 38.000 -0.110 0.000 1.067 31 I HN 0.102 nan 8.210 nan 0.000 0.413 32 K N 1.459 121.765 120.400 -0.157 0.000 2.026 32 K HA -0.121 4.198 4.320 -0.002 0.000 0.208 32 K C 2.237 178.746 176.600 -0.151 0.000 1.048 32 K CA 1.584 57.802 56.287 -0.116 0.000 0.929 32 K CB -0.683 31.768 32.500 -0.082 0.000 0.713 32 K HN 0.261 nan 8.250 nan 0.000 0.439 33 A N 2.071 124.718 122.820 -0.288 0.000 1.927 33 A HA -0.170 4.149 4.320 -0.002 0.000 0.220 33 A C 2.328 179.785 177.584 -0.212 0.000 1.185 33 A CA 1.562 53.388 52.037 -0.352 0.000 0.639 33 A CB -0.755 17.653 19.000 -0.987 0.000 0.820 33 A HN 0.220 nan 8.150 nan 0.000 0.451 34 L N -1.285 119.810 121.223 -0.214 0.000 2.131 34 L HA -0.075 4.264 4.340 -0.002 0.000 0.206 34 L C 2.507 179.340 176.870 -0.063 0.000 1.087 34 L CA 0.537 55.301 54.840 -0.126 0.000 0.767 34 L CB -0.358 41.628 42.059 -0.122 0.000 0.917 34 L HN 0.231 nan 8.230 nan 0.000 0.441 35 V N -0.007 119.877 119.914 -0.049 0.000 2.255 35 V HA -0.321 3.798 4.120 -0.002 0.000 0.247 35 V C 2.434 178.522 176.094 -0.009 0.000 1.051 35 V CA 1.921 64.219 62.300 -0.003 0.000 1.018 35 V CB -0.336 31.483 31.823 -0.005 0.000 0.641 35 V HN 0.443 nan 8.190 nan 0.000 0.445 36 E N -0.276 119.911 120.200 -0.023 0.000 2.033 36 E HA -0.268 4.081 4.350 -0.002 0.000 0.199 36 E C 2.132 178.720 176.600 -0.020 0.000 1.011 36 E CA 2.095 58.488 56.400 -0.012 0.000 0.815 36 E CB -0.312 29.387 29.700 -0.002 0.000 0.755 36 E HN 0.564 nan 8.360 nan 0.000 0.451 37 I N 0.675 121.229 120.570 -0.027 0.000 2.145 37 I HA -0.382 3.787 4.170 -0.002 0.000 0.244 37 I C 2.549 178.613 176.117 -0.088 0.000 1.075 37 I CA 1.036 62.316 61.300 -0.033 0.000 1.332 37 I CB -0.361 37.627 38.000 -0.021 0.000 1.033 37 I HN 0.276 nan 8.210 nan 0.000 0.410 38 C N -0.125 119.096 119.300 -0.132 0.000 2.448 38 C HA -0.083 4.376 4.460 -0.002 0.000 0.280 38 C C 2.951 177.809 174.990 -0.220 0.000 1.398 38 C CA 1.035 59.876 59.018 -0.294 0.000 1.774 38 C CB -1.169 26.265 27.740 -0.511 0.000 1.888 38 C HN 0.521 nan 8.230 nan 0.000 0.519 39 T N 0.609 115.121 114.554 -0.070 0.000 2.737 39 T HA -0.128 4.221 4.350 -0.002 0.000 0.265 39 T C 1.826 176.503 174.700 -0.038 0.000 1.038 39 T CA 1.400 63.493 62.100 -0.012 0.000 1.144 39 T CB -0.212 68.663 68.868 0.012 0.000 0.866 39 T HN 0.414 nan 8.240 nan 0.000 0.434 40 E N 1.062 121.236 120.200 -0.044 0.000 2.058 40 E HA -0.018 4.331 4.350 -0.002 0.000 0.194 40 E C 2.106 178.662 176.600 -0.074 0.000 0.997 40 E CA 1.179 57.555 56.400 -0.040 0.000 0.801 40 E CB -0.413 29.274 29.700 -0.022 0.000 0.746 40 E HN 0.474 nan 8.360 nan 0.000 0.450 41 M N -0.123 119.402 119.600 -0.124 0.000 2.213 41 M HA -0.174 4.305 4.480 -0.002 0.000 0.263 41 M C 2.197 178.396 176.300 -0.169 0.000 1.062 41 M CA 1.321 56.507 55.300 -0.189 0.000 1.105 41 M CB -0.115 32.322 32.600 -0.272 0.000 1.385 41 M HN 0.118 nan 8.290 nan 0.000 0.417 42 E N 0.554 120.676 120.200 -0.130 0.000 2.046 42 E HA -0.195 4.153 4.350 -0.002 0.000 0.190 42 E C 1.812 178.393 176.600 -0.033 0.000 0.982 42 E CA 1.255 57.621 56.400 -0.056 0.000 0.800 42 E CB 0.207 29.928 29.700 0.036 0.000 0.756 42 E HN 0.374 nan 8.360 nan 0.000 0.449 43 K N 0.655 121.039 120.400 -0.028 0.000 1.991 43 K HA -0.184 4.135 4.320 -0.002 0.000 0.212 43 K C 1.889 178.475 176.600 -0.023 0.000 1.049 43 K CA 1.925 58.202 56.287 -0.017 0.000 0.932 43 K CB -0.097 32.396 32.500 -0.012 0.000 0.717 43 K HN 0.090 nan 8.250 nan 0.000 0.441 44 E N -0.260 119.917 120.200 -0.038 0.000 2.533 44 E HA -0.026 4.323 4.350 -0.002 0.000 0.203 44 E C 0.702 177.275 176.600 -0.046 0.000 1.101 44 E CA 0.499 56.877 56.400 -0.037 0.000 0.894 44 E CB -0.093 29.577 29.700 -0.049 0.000 0.843 44 E HN 0.507 nan 8.360 nan 0.000 0.552 45 G N 1.514 110.286 108.800 -0.047 0.000 2.233 45 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.270 45 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.270 45 G C 0.880 175.744 174.900 -0.060 0.000 1.011 45 G CA 0.998 46.074 45.100 -0.039 0.000 0.762 45 G HN 0.347 nan 8.290 nan 0.000 0.511 46 K N -0.560 119.759 120.400 -0.134 0.000 2.243 46 K HA 0.224 4.542 4.320 -0.002 0.000 0.201 46 K C 1.123 177.616 176.600 -0.179 0.000 1.051 46 K CA 1.281 57.460 56.287 -0.180 0.000 0.970 46 K CB 0.323 32.572 32.500 -0.418 0.000 0.755 46 K HN 0.844 nan 8.250 nan 0.000 0.465 47 I N -1.299 119.136 120.570 -0.226 0.000 2.619 47 I HA 0.313 4.482 4.170 -0.002 0.000 0.292 47 I C -0.934 175.153 176.117 -0.051 0.000 1.100 47 I CA -0.994 60.166 61.300 -0.234 0.000 1.043 47 I CB 2.561 40.282 38.000 -0.464 0.000 1.239 47 I HN -0.122 nan 8.210 nan 0.000 0.420 48 S N 2.743 118.453 115.700 0.018 0.000 2.536 48 S HA 0.653 5.122 4.470 -0.002 0.000 0.298 48 S C -0.316 174.299 174.600 0.026 0.000 1.083 48 S CA -1.102 57.128 58.200 0.050 0.000 0.995 48 S CB 1.609 64.808 63.200 -0.000 0.000 1.058 48 S HN 0.691 nan 8.310 nan 0.000 0.488 49 K N 0.825 121.188 120.400 -0.062 0.000 2.339 49 K HA 0.285 4.604 4.320 -0.002 0.000 0.260 49 K C -0.033 176.427 176.600 -0.234 0.000 0.989 49 K CA 0.308 56.407 56.287 -0.314 0.000 0.888 49 K CB 0.064 32.386 32.500 -0.297 0.000 0.983 49 K HN 0.733 nan 8.250 nan 0.000 0.515 50 I N -2.737 117.664 120.570 -0.280 0.000 3.102 50 I HA 0.600 4.769 4.170 -0.002 0.000 0.310 50 I C -0.207 175.805 176.117 -0.176 0.000 1.246 50 I CA -1.233 59.951 61.300 -0.194 0.000 0.979 50 I CB 2.202 40.097 38.000 -0.176 0.000 1.267 50 I HN 0.558 nan 8.210 nan 0.000 0.451 51 G N 1.502 110.221 108.800 -0.134 0.000 2.462 51 G HA2 0.591 4.550 3.960 -0.002 0.000 0.319 51 G HA3 0.591 4.550 3.960 -0.002 0.000 0.319 51 G C -1.970 172.862 174.900 -0.113 0.000 1.171 51 G CA -1.618 43.411 45.100 -0.117 0.000 0.920 51 G HN 0.547 nan 8.290 nan 0.000 0.499 52 P HA -0.216 nan 4.420 nan 0.000 0.218 52 P C 1.527 178.764 177.300 -0.105 0.000 1.150 52 P CA 1.392 64.431 63.100 -0.100 0.000 0.841 52 P CB 0.140 31.789 31.700 -0.086 0.000 0.784 53 E N -0.679 119.463 120.200 -0.098 0.000 2.510 53 E HA -0.177 4.172 4.350 -0.002 0.000 0.202 53 E C 0.203 176.731 176.600 -0.121 0.000 1.072 53 E CA 0.655 56.996 56.400 -0.099 0.000 0.883 53 E CB -0.880 28.772 29.700 -0.079 0.000 0.818 53 E HN 0.193 nan 8.360 nan 0.000 0.548 54 N N 1.814 120.437 118.700 -0.129 0.000 2.609 54 N HA 0.126 4.865 4.740 -0.002 0.000 0.234 54 N C -1.876 173.509 175.510 -0.208 0.000 1.001 54 N CA -1.885 51.081 53.050 -0.141 0.000 0.926 54 N CB 1.535 39.975 38.487 -0.078 0.000 1.130 54 N HN -0.053 nan 8.380 nan 0.000 0.510 55 P HA -0.017 nan 4.420 nan 0.000 0.233 55 P C -0.163 176.932 177.300 -0.342 0.000 1.167 55 P CA 0.551 63.418 63.100 -0.389 0.000 0.770 55 P CB 0.089 31.483 31.700 -0.511 0.000 0.837 56 Y N 1.102 121.394 120.300 -0.013 0.000 2.357 56 Y HA 0.369 4.918 4.550 -0.002 0.000 0.340 56 Y C 1.098 177.005 175.900 0.011 0.000 1.260 56 Y CA -0.046 58.065 58.100 0.019 0.000 1.425 56 Y CB -0.025 38.465 38.460 0.049 0.000 1.326 56 Y HN -0.065 nan 8.280 nan 0.000 0.580 57 N N -0.915 117.920 118.700 0.225 0.000 2.647 57 N HA 0.390 5.129 4.740 -0.002 0.000 0.259 57 N C -1.979 173.605 175.510 0.124 0.000 1.098 57 N CA -0.426 52.705 53.050 0.135 0.000 0.984 57 N CB 1.370 39.900 38.487 0.072 0.000 1.683 57 N HN 0.557 nan 8.380 nan 0.000 0.501 58 T N 2.898 117.513 114.554 0.102 0.000 2.886 58 T HA 0.570 4.919 4.350 -0.002 0.000 0.292 58 T C -2.782 171.893 174.700 -0.041 0.000 1.012 58 T CA -0.970 61.144 62.100 0.023 0.000 0.982 58 T CB 2.024 70.863 68.868 -0.048 0.000 1.018 58 T HN 0.283 nan 8.240 nan 0.000 0.451 59 P HA 0.426 nan 4.420 nan 0.000 0.272 59 P C -1.049 175.951 177.300 -0.501 0.000 1.230 59 P CA -0.485 62.443 63.100 -0.288 0.000 0.788 59 P CB 0.680 32.225 31.700 -0.259 0.000 0.949 60 V N 2.420 121.884 119.914 -0.750 0.000 2.971 60 V HA 0.691 4.810 4.120 -0.002 0.000 0.309 60 V C -1.468 174.126 176.094 -0.834 0.000 1.130 60 V CA -0.466 61.449 62.300 -0.642 0.000 0.964 60 V CB 1.200 32.773 31.823 -0.416 0.000 1.029 60 V HN 0.388 nan 8.190 nan 0.000 0.427 61 F N 2.924 122.806 119.950 -0.113 0.000 2.894 61 F HA 0.946 5.471 4.527 -0.002 0.000 0.332 61 F C 0.141 175.860 175.800 -0.136 0.000 1.192 61 F CA -0.409 57.508 58.000 -0.139 0.000 0.980 61 F CB 1.662 40.552 39.000 -0.184 0.000 1.448 61 F HN 0.677 nan 8.300 nan 0.000 0.514 62 A N 1.369 124.232 122.820 0.073 0.000 2.359 62 A HA 0.824 5.143 4.320 -0.002 0.000 0.303 62 A C -1.006 176.715 177.584 0.228 0.000 1.066 62 A CA -0.595 51.465 52.037 0.037 0.000 0.730 62 A CB 0.960 19.773 19.000 -0.312 0.000 1.211 62 A HN 0.727 nan 8.150 nan 0.000 0.439 63 I N -1.590 119.181 120.570 0.335 0.000 3.023 63 I HA 0.676 4.845 4.170 -0.002 0.000 0.312 63 I C -0.416 175.867 176.117 0.276 0.000 1.056 63 I CA -1.069 60.411 61.300 0.299 0.000 1.033 63 I CB 2.290 40.388 38.000 0.164 0.000 1.233 63 I HN 0.566 nan 8.210 nan 0.000 0.462 64 K N 2.509 122.889 120.400 -0.033 0.000 2.724 64 K HA 0.268 4.587 4.320 -0.002 0.000 0.198 64 K C -0.375 176.121 176.600 -0.173 0.000 1.099 64 K CA -0.486 55.631 56.287 -0.283 0.000 1.025 64 K CB 0.373 32.527 32.500 -0.576 0.000 1.509 64 K HN 0.558 nan 8.250 nan 0.000 0.564 65 K N 0.390 120.729 120.400 -0.103 0.000 2.665 65 K HA -0.282 4.037 4.320 -0.002 0.000 0.117 65 K C 0.087 176.591 176.600 -0.160 0.000 1.276 65 K CA 1.297 57.510 56.287 -0.123 0.000 0.827 65 K CB -0.176 32.257 32.500 -0.112 0.000 0.480 65 K HN 0.134 nan 8.250 nan 0.000 1.064 66 K N 2.337 122.631 120.400 -0.178 0.000 2.250 66 K HA 0.012 4.331 4.320 -0.002 0.000 0.280 66 K C -1.115 175.406 176.600 -0.131 0.000 1.098 66 K CA 0.053 56.230 56.287 -0.183 0.000 0.916 66 K CB 0.075 32.425 32.500 -0.251 0.000 1.209 66 K HN 0.516 nan 8.250 nan 0.000 0.461 67 D N 1.485 121.820 120.400 -0.108 0.000 2.737 67 D HA -0.167 4.472 4.640 -0.002 0.000 0.238 67 D C -0.961 175.282 176.300 -0.094 0.000 1.157 67 D CA 0.959 54.910 54.000 -0.083 0.000 0.694 67 D CB -0.743 40.026 40.800 -0.052 0.000 1.021 67 D HN 0.288 nan 8.370 nan 0.000 0.420 68 S N -1.382 114.243 115.700 -0.126 0.000 2.599 68 S HA 0.606 5.075 4.470 -0.002 0.000 0.294 68 S C 0.986 175.473 174.600 -0.188 0.000 1.094 68 S CA -0.051 58.069 58.200 -0.135 0.000 0.931 68 S CB 2.144 65.267 63.200 -0.128 0.000 1.093 68 S HN 0.246 nan 8.310 nan 0.000 0.488 69 T N 0.910 115.360 114.554 -0.175 0.000 3.014 69 T HA 0.281 4.630 4.350 -0.002 0.000 0.250 69 T C 0.303 174.836 174.700 -0.279 0.000 1.060 69 T CA 0.461 62.428 62.100 -0.222 0.000 1.040 69 T CB -0.140 68.644 68.868 -0.141 0.000 0.971 69 T HN 0.322 nan 8.240 nan 0.000 0.497 70 K N 1.015 121.297 120.400 -0.197 0.000 2.174 70 K HA 0.241 4.560 4.320 -0.002 0.000 0.275 70 K C -1.084 175.438 176.600 -0.130 0.000 1.015 70 K CA -0.647 55.566 56.287 -0.123 0.000 0.933 70 K CB 0.760 33.237 32.500 -0.037 0.000 1.025 70 K HN 0.360 nan 8.250 nan 0.000 0.463 71 W N 2.484 123.774 121.300 -0.017 0.000 2.287 71 W HA 0.193 4.851 4.660 -0.002 0.000 0.313 71 W C 0.638 177.151 176.519 -0.009 0.000 1.267 71 W CA -0.513 56.822 57.345 -0.017 0.000 1.201 71 W CB 0.845 30.295 29.460 -0.017 0.000 1.196 71 W HN 0.394 nan 8.180 nan 0.000 0.536 72 R N 3.275 123.953 120.500 0.297 0.000 2.589 72 R HA 0.384 4.723 4.340 -0.002 0.000 0.293 72 R C -0.999 175.403 176.300 0.169 0.000 0.963 72 R CA -0.911 55.293 56.100 0.173 0.000 0.905 72 R CB 1.082 31.447 30.300 0.108 0.000 1.144 72 R HN 0.427 nan 8.270 nan 0.000 0.459 73 K N 4.264 124.733 120.400 0.116 0.000 2.240 73 K HA 0.410 4.729 4.320 -0.002 0.000 0.271 73 K C -1.440 175.212 176.600 0.088 0.000 1.018 73 K CA -0.719 55.606 56.287 0.063 0.000 0.874 73 K CB 1.224 33.715 32.500 -0.016 0.000 1.098 73 K HN 0.463 nan 8.250 nan 0.000 0.458 74 L N 4.880 126.173 121.223 0.117 0.000 2.313 74 L HA 0.443 4.782 4.340 -0.002 0.000 0.283 74 L C -1.466 175.486 176.870 0.136 0.000 1.013 74 L CA -0.580 54.364 54.840 0.174 0.000 0.816 74 L CB 1.857 44.064 42.059 0.245 0.000 1.236 74 L HN 0.571 nan 8.230 nan 0.000 0.419 75 V N 3.946 123.901 119.914 0.068 0.000 2.370 75 V HA 0.271 4.390 4.120 -0.002 0.000 0.283 75 V C -0.365 175.647 176.094 -0.137 0.000 1.023 75 V CA -0.627 61.565 62.300 -0.178 0.000 0.857 75 V CB 1.347 32.941 31.823 -0.381 0.000 0.985 75 V HN 0.703 nan 8.190 nan 0.000 0.443 76 D N 3.976 124.319 120.400 -0.096 0.000 2.470 76 D HA 0.160 4.799 4.640 -0.002 0.000 0.226 76 D C 0.292 176.527 176.300 -0.107 0.000 1.196 76 D CA -0.153 53.885 54.000 0.063 0.000 0.979 76 D CB 0.090 41.072 40.800 0.303 0.000 1.059 76 D HN 0.396 nan 8.370 nan 0.000 0.515 77 F N 2.018 122.063 119.950 0.157 0.000 2.676 77 F HA 0.208 4.734 4.527 -0.001 0.000 0.300 77 F C 2.003 177.892 175.800 0.148 0.000 1.160 77 F CA -0.195 57.902 58.000 0.160 0.000 1.401 77 F CB 0.017 39.139 39.000 0.203 0.000 1.037 77 F HN 0.221 nan 8.300 nan 0.000 0.522 78 R N -0.144 120.486 120.500 0.216 0.000 2.083 78 R HA -0.186 4.153 4.340 -0.002 0.000 0.237 78 R C 1.980 178.388 176.300 0.180 0.000 1.137 78 R CA 1.461 57.652 56.100 0.151 0.000 0.951 78 R CB -0.314 29.997 30.300 0.019 0.000 0.851 78 R HN 0.129 nan 8.270 nan 0.000 0.434 79 E N 1.243 121.541 120.200 0.164 0.000 2.017 79 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 79 E C 1.914 178.634 176.600 0.200 0.000 0.997 79 E CA 0.953 57.445 56.400 0.154 0.000 0.804 79 E CB -0.482 29.297 29.700 0.131 0.000 0.757 79 E HN 0.196 nan 8.360 nan 0.000 0.448 80 L N 0.987 122.362 121.223 0.253 0.000 2.043 80 L HA -0.272 4.066 4.340 -0.002 0.000 0.212 80 L C 1.679 178.795 176.870 0.411 0.000 1.075 80 L CA 1.628 56.638 54.840 0.283 0.000 0.752 80 L CB -0.378 41.910 42.059 0.382 0.000 0.891 80 L HN 0.185 nan 8.230 nan 0.000 0.432 81 N N 0.199 119.181 118.700 0.469 0.000 2.223 81 N HA -0.184 4.554 4.740 -0.002 0.000 0.185 81 N C 1.691 177.584 175.510 0.639 0.000 1.016 81 N CA 1.117 54.522 53.050 0.592 0.000 0.863 81 N CB -0.116 38.565 38.487 0.323 0.000 0.983 81 N HN 0.390 nan 8.380 nan 0.000 0.429 82 K N 0.489 121.116 120.400 0.379 0.000 2.155 82 K HA 0.078 4.397 4.320 -0.002 0.000 0.203 82 K C 1.584 178.282 176.600 0.164 0.000 1.052 82 K CA 0.635 57.073 56.287 0.252 0.000 0.948 82 K CB 0.203 32.802 32.500 0.165 0.000 0.728 82 K HN 0.172 nan 8.250 nan 0.000 0.448 83 R N -0.027 120.573 120.500 0.166 0.000 2.276 83 R HA -0.007 4.332 4.340 -0.002 0.000 0.196 83 R C 1.689 178.042 176.300 0.090 0.000 0.961 83 R CA 1.185 57.333 56.100 0.079 0.000 1.024 83 R CB -0.123 30.181 30.300 0.007 0.000 0.940 83 R HN 0.211 nan 8.270 nan 0.000 0.480 84 T N -2.732 111.953 114.554 0.219 0.000 3.085 84 T HA 0.013 4.362 4.350 -0.002 0.000 0.264 84 T C 1.567 176.242 174.700 -0.041 0.000 1.019 84 T CA -0.272 61.964 62.100 0.226 0.000 0.910 84 T CB 0.531 69.709 68.868 0.516 0.000 1.059 84 T HN 0.120 nan 8.240 nan 0.000 0.542 85 Q N 1.189 120.849 119.800 -0.234 0.000 2.325 85 Q HA -0.260 4.079 4.340 -0.002 0.000 0.211 85 Q C 1.807 177.305 176.000 -0.837 0.000 0.988 85 Q CA 1.959 57.194 55.803 -0.948 0.000 0.887 85 Q CB -0.310 28.078 28.738 -0.584 0.000 0.915 85 Q HN 0.702 nan 8.270 nan 0.000 0.440 86 D N -0.667 119.512 120.400 -0.370 0.000 2.103 86 D HA -0.160 4.479 4.640 -0.002 0.000 0.199 86 D C 1.636 177.812 176.300 -0.207 0.000 0.978 86 D CA 0.917 54.771 54.000 -0.243 0.000 0.829 86 D CB -0.222 40.518 40.800 -0.100 0.000 0.981 86 D HN 0.338 nan 8.370 nan 0.000 0.464 87 F N 2.379 122.178 119.950 -0.253 0.000 2.011 87 F HA -0.241 4.285 4.527 -0.002 0.000 0.296 87 F C 2.360 178.089 175.800 -0.118 0.000 1.144 87 F CA 2.450 60.368 58.000 -0.137 0.000 1.185 87 F CB -0.901 38.078 39.000 -0.035 0.000 0.961 87 F HN 0.176 nan 8.300 nan 0.000 0.485 88 W N 0.217 121.599 121.300 0.138 0.000 2.961 88 W HA 0.076 4.735 4.660 -0.002 0.000 0.240 88 W C 1.388 177.854 176.519 -0.089 0.000 1.305 88 W CA 0.800 58.111 57.345 -0.056 0.000 1.465 88 W CB -0.758 28.645 29.460 -0.094 0.000 1.135 88 W HN 0.311 nan 8.180 nan 0.000 0.688 89 E N 1.234 121.296 120.200 -0.231 0.000 2.629 89 E HA -0.055 4.294 4.350 -0.002 0.000 0.197 89 E C 1.409 177.933 176.600 -0.127 0.000 0.955 89 E CA 0.586 56.896 56.400 -0.149 0.000 1.191 89 E CB 0.315 29.763 29.700 -0.420 0.000 1.175 89 E HN 0.012 nan 8.360 nan 0.000 0.501 90 V N 0.373 120.174 119.914 -0.189 0.000 2.966 90 V HA 0.360 4.479 4.120 -0.002 0.000 0.378 90 V C 0.369 176.382 176.094 -0.136 0.000 1.279 90 V CA -0.008 62.213 62.300 -0.131 0.000 1.439 90 V CB 0.636 32.385 31.823 -0.123 0.000 1.451 90 V HN 0.210 nan 8.190 nan 0.000 0.570 91 Q N 0.272 119.977 119.800 -0.159 0.000 1.640 91 Q HA 0.319 4.658 4.340 -0.002 0.000 0.145 91 Q C 0.642 176.510 176.000 -0.221 0.000 0.516 91 Q CA 0.016 55.699 55.803 -0.201 0.000 0.836 91 Q CB 0.419 28.980 28.738 -0.295 0.000 0.912 91 Q HN 0.613 nan 8.270 nan 0.000 0.207 92 L N 2.445 123.478 121.223 -0.315 0.000 2.912 92 L HA 0.391 4.730 4.340 -0.002 0.000 0.240 92 L C 0.819 177.618 176.870 -0.119 0.000 1.262 92 L CA -0.176 54.502 54.840 -0.270 0.000 1.058 92 L CB 0.463 42.237 42.059 -0.475 0.000 1.383 92 L HN 0.189 nan 8.230 nan 0.000 0.512 93 G N 0.687 109.449 108.800 -0.063 0.000 2.484 93 G HA2 0.271 4.230 3.960 -0.002 0.000 0.235 93 G HA3 0.271 4.230 3.960 -0.002 0.000 0.235 93 G C -0.247 174.672 174.900 0.032 0.000 1.282 93 G CA -0.228 44.885 45.100 0.022 0.000 0.857 93 G HN 0.204 nan 8.290 nan 0.000 0.571 94 I N 3.429 124.044 120.570 0.075 0.000 2.328 94 I HA 0.213 4.382 4.170 -0.002 0.000 0.287 94 I C -1.705 174.477 176.117 0.108 0.000 1.012 94 I CA -1.760 59.585 61.300 0.075 0.000 1.195 94 I CB 1.749 39.797 38.000 0.081 0.000 1.350 94 I HN 0.334 nan 8.210 nan 0.000 0.464 95 P HA 0.047 nan 4.420 nan 0.000 0.271 95 P C -0.761 176.616 177.300 0.128 0.000 1.220 95 P CA 0.025 63.186 63.100 0.102 0.000 0.768 95 P CB 0.352 32.089 31.700 0.061 0.000 0.848 96 H N 3.954 123.072 119.070 0.080 0.000 2.620 96 H HA 0.301 4.856 4.556 -0.002 0.000 0.313 96 H C -1.801 173.553 175.328 0.044 0.000 1.075 96 H CA -1.726 54.362 56.048 0.067 0.000 1.397 96 H CB 0.203 30.010 29.762 0.074 0.000 1.446 96 H HN 0.248 nan 8.280 nan 0.000 0.493 97 P HA 0.076 nan 4.420 nan 0.000 0.269 97 P C 0.210 177.299 177.300 -0.352 0.000 1.252 97 P CA -0.002 62.883 63.100 -0.358 0.000 0.780 97 P CB 1.078 32.604 31.700 -0.290 0.000 0.829 98 A N 4.341 127.111 122.820 -0.084 0.000 1.933 98 A HA -0.097 4.222 4.320 -0.002 0.000 0.218 98 A C 2.276 179.839 177.584 -0.036 0.000 1.175 98 A CA 1.969 54.013 52.037 0.012 0.000 0.628 98 A CB -1.395 17.630 19.000 0.042 0.000 0.814 98 A HN 0.561 nan 8.150 nan 0.000 0.444 99 G N 0.091 108.852 108.800 -0.065 0.000 2.491 99 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.218 99 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.218 99 G C 1.434 176.286 174.900 -0.080 0.000 1.180 99 G CA 1.272 46.334 45.100 -0.062 0.000 0.774 99 G HN 0.456 nan 8.290 nan 0.000 0.562 100 L N 1.737 122.893 121.223 -0.112 0.000 2.040 100 L HA -0.281 4.058 4.340 -0.002 0.000 0.228 100 L C 2.871 179.673 176.870 -0.114 0.000 1.092 100 L CA 2.971 57.749 54.840 -0.103 0.000 0.805 100 L CB -0.685 41.296 42.059 -0.130 0.000 0.905 100 L HN 0.547 nan 8.230 nan 0.000 0.443 101 K N -1.397 118.939 120.400 -0.108 0.000 2.442 101 K HA -0.183 4.136 4.320 -0.002 0.000 0.199 101 K C 1.788 178.281 176.600 -0.179 0.000 1.044 101 K CA 1.551 57.743 56.287 -0.159 0.000 0.941 101 K CB -0.288 32.137 32.500 -0.126 0.000 0.759 101 K HN 0.299 nan 8.250 nan 0.000 0.472 102 K N 0.809 121.132 120.400 -0.129 0.000 2.262 102 K HA 0.066 4.385 4.320 -0.002 0.000 0.200 102 K C 0.034 176.559 176.600 -0.125 0.000 1.049 102 K CA 0.334 56.555 56.287 -0.111 0.000 0.979 102 K CB 0.292 32.750 32.500 -0.069 0.000 0.773 102 K HN -0.024 nan 8.250 nan 0.000 0.474 103 K N 1.468 121.788 120.400 -0.132 0.000 2.414 103 K HA -0.024 4.295 4.320 -0.002 0.000 0.272 103 K C 0.607 177.113 176.600 -0.156 0.000 0.993 103 K CA 0.446 56.660 56.287 -0.122 0.000 0.964 103 K CB 0.489 32.930 32.500 -0.098 0.000 0.925 103 K HN -0.012 nan 8.250 nan 0.000 0.487 104 K N 0.545 120.873 120.400 -0.120 0.000 2.103 104 K HA -0.011 4.308 4.320 -0.002 0.000 0.204 104 K C 0.263 176.843 176.600 -0.034 0.000 1.052 104 K CA 0.925 57.155 56.287 -0.096 0.000 0.945 104 K CB 0.202 32.651 32.500 -0.085 0.000 0.722 104 K HN 0.354 nan 8.250 nan 0.000 0.443 105 S N 0.182 115.770 115.700 -0.187 0.000 2.521 105 S HA 0.485 4.954 4.470 -0.002 0.000 0.295 105 S C -1.143 173.203 174.600 -0.423 0.000 1.098 105 S CA -0.903 57.056 58.200 -0.401 0.000 0.999 105 S CB 2.564 65.332 63.200 -0.720 0.000 1.034 105 S HN -0.159 nan 8.310 nan 0.000 0.483 106 V N 2.882 122.588 119.914 -0.346 0.000 2.524 106 V HA 0.481 4.600 4.120 -0.002 0.000 0.297 106 V C -0.397 175.670 176.094 -0.045 0.000 1.035 106 V CA -0.584 61.657 62.300 -0.099 0.000 0.867 106 V CB 1.977 33.758 31.823 -0.070 0.000 1.004 106 V HN 0.936 nan 8.190 nan 0.000 0.426 107 T N 4.113 118.745 114.554 0.129 0.000 2.859 107 T HA 0.641 4.990 4.350 -0.002 0.000 0.281 107 T C -0.283 174.424 174.700 0.012 0.000 1.005 107 T CA -0.498 61.644 62.100 0.070 0.000 1.025 107 T CB 1.891 70.831 68.868 0.119 0.000 0.977 107 T HN 0.340 nan 8.240 nan 0.000 0.458 108 V N 4.314 124.234 119.914 0.010 0.000 2.398 108 V HA 0.500 4.619 4.120 -0.002 0.000 0.286 108 V C -0.360 175.706 176.094 -0.047 0.000 1.026 108 V CA -0.788 61.455 62.300 -0.096 0.000 0.868 108 V CB 0.990 32.875 31.823 0.103 0.000 0.982 108 V HN 0.693 nan 8.190 nan 0.000 0.443 109 L N 3.604 124.736 121.223 -0.151 0.000 2.362 109 L HA 0.533 4.872 4.340 -0.002 0.000 0.275 109 L C 0.001 176.792 176.870 -0.133 0.000 0.998 109 L CA -0.537 54.236 54.840 -0.112 0.000 0.820 109 L CB 2.000 43.991 42.059 -0.114 0.000 1.270 109 L HN 0.591 nan 8.230 nan 0.000 0.415 110 D N 2.117 122.445 120.400 -0.120 0.000 2.417 110 D HA 0.065 4.704 4.640 -0.002 0.000 0.250 110 D C -0.020 176.181 176.300 -0.165 0.000 1.166 110 D CA 0.258 54.178 54.000 -0.134 0.000 0.881 110 D CB 1.942 42.664 40.800 -0.131 0.000 1.164 110 D HN 0.248 nan 8.370 nan 0.000 0.467 111 V N 3.943 123.734 119.914 -0.205 0.000 3.330 111 V HA 0.124 4.243 4.120 -0.002 0.000 0.309 111 V C 1.924 177.698 176.094 -0.534 0.000 1.481 111 V CA 0.451 62.580 62.300 -0.285 0.000 1.068 111 V CB 1.001 32.701 31.823 -0.204 0.000 0.935 111 V HN 0.763 nan 8.190 nan 0.000 0.453 112 G N 0.286 108.792 108.800 -0.491 0.000 2.485 112 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.221 112 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.221 112 G C 0.896 175.261 174.900 -0.892 0.000 1.115 112 G CA 1.311 46.023 45.100 -0.647 0.000 0.751 112 G HN 0.559 nan 8.290 nan 0.000 0.567 113 D N 0.413 120.403 120.400 -0.683 0.000 2.348 113 D HA 0.215 4.854 4.640 -0.002 0.000 0.216 113 D C 2.558 178.496 176.300 -0.603 0.000 0.970 113 D CA 0.701 54.295 54.000 -0.676 0.000 0.889 113 D CB -0.023 40.574 40.800 -0.339 0.000 0.912 113 D HN 0.323 nan 8.370 nan 0.000 0.524 114 A N 0.394 122.749 122.820 -0.775 0.000 1.883 114 A HA -0.246 4.073 4.320 -0.002 0.000 0.217 114 A C 1.516 178.700 177.584 -0.667 0.000 1.186 114 A CA 1.172 52.751 52.037 -0.762 0.000 0.624 114 A CB -1.052 17.220 19.000 -1.213 0.000 0.822 114 A HN 0.250 nan 8.150 nan 0.000 0.444 115 Y N -0.438 119.528 120.300 -0.557 0.000 2.241 115 Y HA -0.199 4.350 4.550 -0.002 0.000 0.286 115 Y C 2.059 178.047 175.900 0.147 0.000 1.166 115 Y CA 0.314 58.259 58.100 -0.258 0.000 1.203 115 Y CB -1.526 36.817 38.460 -0.196 0.000 0.977 115 Y HN 0.410 nan 8.280 nan 0.000 0.529 116 F N 0.047 120.048 119.950 0.085 0.000 2.529 116 F HA -0.239 4.287 4.527 -0.002 0.000 0.297 116 F C 2.005 177.884 175.800 0.132 0.000 1.114 116 F CA 0.415 58.489 58.000 0.124 0.000 1.467 116 F CB -0.266 38.789 39.000 0.092 0.000 1.096 116 F HN 0.131 nan 8.300 nan 0.000 0.586 117 S N -0.247 115.646 115.700 0.322 0.000 2.339 117 S HA -0.012 4.456 4.470 -0.002 0.000 0.213 117 S C 0.793 175.557 174.600 0.273 0.000 1.033 117 S CA -0.135 58.227 58.200 0.270 0.000 0.950 117 S CB -0.793 62.575 63.200 0.279 0.000 0.893 117 S HN -0.033 nan 8.310 nan 0.000 0.492 118 V N 5.319 125.429 119.914 0.326 0.000 2.644 118 V HA 0.137 4.256 4.120 -0.002 0.000 0.305 118 V C -2.152 174.096 176.094 0.257 0.000 1.053 118 V CA -1.057 61.425 62.300 0.304 0.000 1.186 118 V CB -0.721 31.332 31.823 0.384 0.000 0.895 118 V HN 0.322 nan 8.190 nan 0.000 0.490 119 P HA 0.298 nan 4.420 nan 0.000 0.281 119 P C -0.647 176.762 177.300 0.181 0.000 1.249 119 P CA -0.604 62.605 63.100 0.182 0.000 0.810 119 P CB 1.372 33.157 31.700 0.141 0.000 1.008 120 L N 2.352 123.682 121.223 0.178 0.000 2.276 120 L HA 0.215 4.554 4.340 -0.002 0.000 0.286 120 L C 0.410 177.362 176.870 0.136 0.000 1.061 120 L CA -0.411 54.529 54.840 0.167 0.000 0.807 120 L CB 0.683 42.856 42.059 0.189 0.000 1.177 120 L HN 0.432 nan 8.230 nan 0.000 0.429 121 D N 3.834 124.304 120.400 0.118 0.000 2.772 121 D HA -0.179 4.460 4.640 -0.002 0.000 0.227 121 D C 1.212 177.578 176.300 0.111 0.000 1.114 121 D CA 0.591 54.656 54.000 0.108 0.000 0.832 121 D CB 0.841 41.696 40.800 0.093 0.000 1.154 121 D HN 0.506 nan 8.370 nan 0.000 0.514 122 E N 2.921 123.169 120.200 0.081 0.000 2.147 122 E HA -0.230 4.119 4.350 -0.002 0.000 0.199 122 E C 0.835 177.454 176.600 0.032 0.000 1.005 122 E CA 1.242 57.674 56.400 0.053 0.000 0.810 122 E CB 0.121 29.845 29.700 0.040 0.000 0.736 122 E HN 0.644 nan 8.360 nan 0.000 0.460 123 D N -1.063 119.369 120.400 0.052 0.000 2.312 123 D HA -0.120 4.519 4.640 -0.002 0.000 0.211 123 D C 1.602 177.907 176.300 0.009 0.000 0.964 123 D CA 0.389 54.406 54.000 0.029 0.000 0.877 123 D CB -0.239 40.596 40.800 0.059 0.000 0.924 123 D HN 0.201 nan 8.370 nan 0.000 0.515 124 F N 1.545 121.442 119.950 -0.088 0.000 2.530 124 F HA 0.114 4.640 4.527 -0.002 0.000 0.292 124 F C 2.156 177.840 175.800 -0.193 0.000 1.109 124 F CA 0.132 58.073 58.000 -0.099 0.000 1.450 124 F CB 0.190 39.126 39.000 -0.106 0.000 1.114 124 F HN -0.303 nan 8.300 nan 0.000 0.560 125 R N 1.140 121.595 120.500 -0.074 0.000 2.189 125 R HA -0.318 4.021 4.340 -0.002 0.000 0.252 125 R C 2.111 178.277 176.300 -0.222 0.000 1.134 125 R CA 2.848 58.895 56.100 -0.088 0.000 0.954 125 R CB -0.747 29.547 30.300 -0.010 0.000 0.890 125 R HN 0.374 nan 8.270 nan 0.000 0.443 126 K N -0.727 119.466 120.400 -0.345 0.000 2.160 126 K HA -0.198 4.121 4.320 -0.002 0.000 0.206 126 K C 1.625 178.026 176.600 -0.331 0.000 1.047 126 K CA 1.793 57.903 56.287 -0.295 0.000 0.930 126 K CB -0.475 31.846 32.500 -0.298 0.000 0.720 126 K HN 0.196 nan 8.250 nan 0.000 0.450 127 Y N 2.484 122.460 120.300 -0.540 0.000 2.403 127 Y HA -0.129 4.420 4.550 -0.002 0.000 0.291 127 Y C 2.394 178.089 175.900 -0.342 0.000 1.143 127 Y CA 1.266 58.925 58.100 -0.734 0.000 1.257 127 Y CB -0.933 36.778 38.460 -1.249 0.000 0.984 127 Y HN 0.372 nan 8.280 nan 0.000 0.550 128 T N -2.024 112.490 114.554 -0.066 0.000 3.219 128 T HA 0.452 4.801 4.350 -0.002 0.000 0.249 128 T C 0.777 175.684 174.700 0.344 0.000 1.099 128 T CA 0.048 62.294 62.100 0.242 0.000 0.988 128 T CB -0.789 68.274 68.868 0.325 0.000 0.999 128 T HN 0.210 nan 8.240 nan 0.000 0.550 129 A N 1.626 124.550 122.820 0.174 0.000 2.498 129 A HA 0.565 4.884 4.320 -0.002 0.000 0.239 129 A C -0.049 177.643 177.584 0.180 0.000 1.068 129 A CA -0.504 51.579 52.037 0.078 0.000 0.766 129 A CB -0.348 18.673 19.000 0.035 0.000 1.003 129 A HN 0.809 nan 8.150 nan 0.000 0.497 130 F N -1.057 118.943 119.950 0.083 0.000 2.685 130 F HA 0.825 5.351 4.527 -0.002 0.000 0.315 130 F C -0.349 175.469 175.800 0.029 0.000 1.126 130 F CA -0.820 57.197 58.000 0.029 0.000 0.950 130 F CB 1.350 40.355 39.000 0.007 0.000 1.360 130 F HN 0.385 nan 8.300 nan 0.000 0.469 131 T N 1.959 116.654 114.554 0.235 0.000 2.876 131 T HA 0.601 4.950 4.350 -0.002 0.000 0.289 131 T C -0.686 174.111 174.700 0.162 0.000 1.014 131 T CA -0.503 61.659 62.100 0.103 0.000 0.986 131 T CB 1.753 70.628 68.868 0.010 0.000 1.021 131 T HN 0.578 nan 8.240 nan 0.000 0.458 132 I N 4.797 125.443 120.570 0.127 0.000 2.347 132 I HA 0.275 4.444 4.170 -0.002 0.000 0.283 132 I C -2.095 174.029 176.117 0.012 0.000 1.058 132 I CA -2.349 59.005 61.300 0.090 0.000 1.202 132 I CB 1.188 39.272 38.000 0.140 0.000 1.386 132 I HN 0.279 nan 8.210 nan 0.000 0.475 133 P HA 0.074 nan 4.420 nan 0.000 0.271 133 P C -0.161 177.112 177.300 -0.046 0.000 1.218 133 P CA -0.093 62.982 63.100 -0.041 0.000 0.780 133 P CB 1.101 32.769 31.700 -0.053 0.000 0.901 134 S N 2.223 117.892 115.700 -0.050 0.000 2.707 134 S HA 0.499 4.968 4.470 -0.002 0.000 0.276 134 S C 0.318 174.886 174.600 -0.054 0.000 1.179 134 S CA -0.823 57.347 58.200 -0.049 0.000 0.992 134 S CB 0.338 63.510 63.200 -0.047 0.000 1.030 134 S HN 0.323 nan 8.310 nan 0.000 0.554 135 I N 1.745 122.285 120.570 -0.050 0.000 2.440 135 I HA 0.273 4.442 4.170 -0.002 0.000 0.294 135 I C 0.668 176.756 176.117 -0.048 0.000 0.995 135 I CA -0.157 61.113 61.300 -0.050 0.000 1.306 135 I CB 0.466 38.439 38.000 -0.045 0.000 1.407 135 I HN 0.888 nan 8.210 nan 0.000 0.501 136 N N 5.000 123.669 118.700 -0.050 0.000 2.708 136 N HA -0.269 4.470 4.740 -0.002 0.000 0.249 136 N C -0.020 175.462 175.510 -0.047 0.000 1.097 136 N CA 0.820 53.842 53.050 -0.047 0.000 0.710 136 N CB -1.056 37.408 38.487 -0.038 0.000 1.032 136 N HN 0.794 nan 8.380 nan 0.000 0.551 137 N N -1.118 117.549 118.700 -0.054 0.000 2.686 137 N HA -0.259 4.480 4.740 -0.002 0.000 0.249 137 N C 0.544 176.026 175.510 -0.047 0.000 1.082 137 N CA 1.311 54.330 53.050 -0.053 0.000 0.725 137 N CB -0.725 37.729 38.487 -0.055 0.000 1.009 137 N HN 0.700 nan 8.380 nan 0.000 0.545 138 E N -0.377 119.797 120.200 -0.043 0.000 2.150 138 E HA -0.075 4.273 4.350 -0.002 0.000 0.193 138 E C 1.247 177.823 176.600 -0.041 0.000 0.985 138 E CA 1.511 57.888 56.400 -0.039 0.000 0.814 138 E CB 0.231 29.910 29.700 -0.035 0.000 0.752 138 E HN 0.675 nan 8.360 nan 0.000 0.466 139 T N -2.704 111.823 114.554 -0.045 0.000 2.838 139 T HA 0.506 4.855 4.350 -0.002 0.000 0.292 139 T C -2.819 171.848 174.700 -0.055 0.000 1.113 139 T CA -2.140 59.932 62.100 -0.048 0.000 1.008 139 T CB 1.648 70.488 68.868 -0.047 0.000 1.259 139 T HN -0.340 nan 8.240 nan 0.000 0.520 140 P HA 0.401 nan 4.420 nan 0.000 0.275 140 P C 0.420 177.675 177.300 -0.074 0.000 1.228 140 P CA 0.021 63.080 63.100 -0.070 0.000 0.786 140 P CB 0.277 31.931 31.700 -0.077 0.000 0.927 141 G N 1.996 110.752 108.800 -0.075 0.000 2.664 141 G HA2 0.263 4.221 3.960 -0.002 0.000 0.242 141 G HA3 0.263 4.221 3.960 -0.002 0.000 0.242 141 G C -0.274 174.568 174.900 -0.098 0.000 1.225 141 G CA -0.523 44.535 45.100 -0.069 0.000 0.849 141 G HN 0.420 nan 8.290 nan 0.000 0.581 142 I N 1.414 121.931 120.570 -0.088 0.000 2.337 142 I HA 0.227 4.396 4.170 -0.002 0.000 0.291 142 I C 0.550 176.508 176.117 -0.264 0.000 1.046 142 I CA -0.323 60.870 61.300 -0.179 0.000 1.324 142 I CB 0.762 38.703 38.000 -0.098 0.000 1.409 142 I HN 0.154 nan 8.210 nan 0.000 0.494 143 R N 6.057 126.313 120.500 -0.407 0.000 2.368 143 R HA 0.546 4.884 4.340 -0.002 0.000 0.302 143 R C -1.223 174.645 176.300 -0.721 0.000 1.002 143 R CA -0.669 55.174 56.100 -0.427 0.000 0.929 143 R CB 1.499 31.624 30.300 -0.291 0.000 1.073 143 R HN 0.434 nan 8.270 nan 0.000 0.464 144 Y N -0.064 119.858 120.300 -0.630 0.000 2.634 144 Y HA 0.390 4.939 4.550 -0.002 0.000 0.340 144 Y C 0.120 175.594 175.900 -0.710 0.000 1.058 144 Y CA -0.728 56.911 58.100 -0.768 0.000 1.081 144 Y CB 2.185 39.962 38.460 -1.137 0.000 1.295 144 Y HN 0.403 nan 8.280 nan 0.000 0.487 145 Q N 0.244 119.910 119.800 -0.223 0.000 2.391 145 Q HA 0.386 4.725 4.340 -0.002 0.000 0.279 145 Q C -2.073 173.935 176.000 0.014 0.000 1.028 145 Q CA -0.787 54.980 55.803 -0.059 0.000 0.836 145 Q CB 2.168 30.872 28.738 -0.055 0.000 1.414 145 Q HN 0.734 nan 8.270 nan 0.000 0.397 146 Y N 1.470 121.847 120.300 0.127 0.000 2.307 146 Y HA 0.217 4.767 4.550 -0.002 0.000 0.324 146 Y C 0.687 176.639 175.900 0.086 0.000 1.238 146 Y CA 0.677 58.867 58.100 0.151 0.000 1.280 146 Y CB 1.197 39.787 38.460 0.216 0.000 1.248 146 Y HN 0.735 nan 8.280 nan 0.000 0.508 147 N N -0.154 118.677 118.700 0.218 0.000 2.273 147 N HA 0.136 4.875 4.740 -0.002 0.000 0.192 147 N C -0.997 174.633 175.510 0.202 0.000 1.132 147 N CA 0.056 53.197 53.050 0.152 0.000 0.887 147 N CB 0.945 39.478 38.487 0.078 0.000 1.048 147 N HN 0.300 nan 8.380 nan 0.000 0.490 148 V N -1.883 118.211 119.914 0.300 0.000 3.158 148 V HA 0.485 4.604 4.120 -0.002 0.000 0.315 148 V C -0.013 176.285 176.094 0.340 0.000 1.148 148 V CA -1.364 61.120 62.300 0.308 0.000 1.042 148 V CB 1.262 33.270 31.823 0.307 0.000 1.101 148 V HN -0.080 nan 8.190 nan 0.000 0.448 149 L N 3.344 124.757 121.223 0.316 0.000 2.615 149 L HA 0.239 4.578 4.340 -0.002 0.000 0.271 149 L C -2.051 174.945 176.870 0.209 0.000 1.183 149 L CA -0.799 54.184 54.840 0.238 0.000 0.933 149 L CB 0.192 42.346 42.059 0.157 0.000 1.199 149 L HN 0.560 nan 8.230 nan 0.000 0.487 150 P HA 0.158 nan 4.420 nan 0.000 0.286 150 P C -1.423 175.831 177.300 -0.077 0.000 1.261 150 P CA -0.722 62.113 63.100 -0.441 0.000 0.821 150 P CB 0.865 31.942 31.700 -1.039 0.000 1.013 151 Q N 0.951 120.837 119.800 0.144 0.000 2.286 151 Q HA 0.497 4.836 4.340 -0.002 0.000 0.257 151 Q C 0.891 177.028 176.000 0.229 0.000 0.941 151 Q CA -0.254 55.663 55.803 0.191 0.000 0.912 151 Q CB 0.402 29.244 28.738 0.173 0.000 1.192 151 Q HN 0.848 nan 8.270 nan 0.000 0.410 152 G N 1.710 110.604 108.800 0.157 0.000 2.307 152 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.210 152 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.210 152 G C -0.770 174.214 174.900 0.140 0.000 1.005 152 G CA -0.441 44.841 45.100 0.302 0.000 0.634 152 G HN 0.655 nan 8.290 nan 0.000 0.496 153 W N 3.929 124.915 121.300 -0.523 0.000 2.311 153 W HA 0.685 5.344 4.660 -0.002 0.000 0.310 153 W C 1.027 177.244 176.519 -0.504 0.000 1.274 153 W CA -0.838 56.074 57.345 -0.721 0.000 1.215 153 W CB 0.719 29.585 29.460 -0.990 0.000 1.227 153 W HN 0.047 nan 8.180 nan 0.000 0.523 154 K N 3.827 123.618 120.400 -1.015 0.000 2.555 154 K HA 0.012 4.331 4.320 -0.002 0.000 0.193 154 K C 1.756 177.521 176.600 -1.392 0.000 1.032 154 K CA 0.716 56.239 56.287 -1.273 0.000 1.004 154 K CB 0.051 31.482 32.500 -1.783 0.000 0.804 154 K HN 0.754 nan 8.250 nan 0.000 0.496 155 G N 0.945 108.340 108.800 -2.343 0.000 2.453 155 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.215 155 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.215 155 G C 1.485 175.650 174.900 -1.225 0.000 1.147 155 G CA 0.123 43.939 45.100 -2.140 0.000 0.802 155 G HN 0.160 nan 8.290 nan 0.000 0.535 156 S N 2.022 117.032 115.700 -1.150 0.000 2.359 156 S HA -0.122 4.347 4.470 -0.002 0.000 0.222 156 S C 0.238 174.474 174.600 -0.607 0.000 1.038 156 S CA 1.759 59.474 58.200 -0.809 0.000 1.051 156 S CB -1.129 61.309 63.200 -1.271 0.000 0.944 156 S HN 0.388 nan 8.310 nan 0.000 0.433 157 P HA -0.035 nan 4.420 nan 0.000 0.217 157 P C 1.390 178.649 177.300 -0.067 0.000 1.150 157 P CA 1.629 64.635 63.100 -0.157 0.000 0.832 157 P CB -0.206 31.396 31.700 -0.163 0.000 0.787 158 A N -0.529 122.204 122.820 -0.145 0.000 1.908 158 A HA -0.180 4.138 4.320 -0.002 0.000 0.218 158 A C 2.271 179.843 177.584 -0.020 0.000 1.181 158 A CA 1.643 53.643 52.037 -0.062 0.000 0.627 158 A CB -1.575 17.412 19.000 -0.022 0.000 0.818 158 A HN 0.110 nan 8.150 nan 0.000 0.445 159 I N -2.349 118.239 120.570 0.030 0.000 2.141 159 I HA -0.123 4.046 4.170 -0.002 0.000 0.236 159 I C 2.119 178.303 176.117 0.112 0.000 1.071 159 I CA 1.196 62.559 61.300 0.104 0.000 1.345 159 I CB -0.439 37.654 38.000 0.154 0.000 1.066 159 I HN 0.363 nan 8.210 nan 0.000 0.406 160 F N 1.207 121.156 119.950 -0.003 0.000 2.287 160 F HA -0.302 4.225 4.527 -0.002 0.000 0.301 160 F C 2.554 178.377 175.800 0.038 0.000 1.069 160 F CA 1.499 59.538 58.000 0.065 0.000 1.372 160 F CB -0.490 38.622 39.000 0.186 0.000 1.056 160 F HN 0.183 nan 8.300 nan 0.000 0.523 161 Q N -0.035 119.808 119.800 0.072 0.000 2.182 161 Q HA -0.329 4.010 4.340 -0.002 0.000 0.213 161 Q C 2.338 178.276 176.000 -0.103 0.000 1.000 161 Q CA 2.749 58.551 55.803 -0.002 0.000 0.889 161 Q CB -0.237 28.497 28.738 -0.007 0.000 0.932 161 Q HN 0.576 nan 8.270 nan 0.000 0.415 162 S N -0.558 115.058 115.700 -0.139 0.000 2.368 162 S HA -0.095 4.374 4.470 -0.002 0.000 0.224 162 S C 1.994 176.450 174.600 -0.240 0.000 1.029 162 S CA 1.358 59.468 58.200 -0.150 0.000 0.988 162 S CB -0.254 62.882 63.200 -0.107 0.000 0.838 162 S HN 0.305 nan 8.310 nan 0.000 0.462 163 S N 1.455 116.884 115.700 -0.452 0.000 2.461 163 S HA 0.151 4.620 4.470 -0.002 0.000 0.228 163 S C 1.701 175.969 174.600 -0.553 0.000 1.005 163 S CA 0.943 58.793 58.200 -0.583 0.000 0.942 163 S CB -0.364 62.287 63.200 -0.915 0.000 0.776 163 S HN 0.391 nan 8.310 nan 0.000 0.514 164 M N 2.414 121.743 119.600 -0.452 0.000 2.236 164 M HA 0.019 4.498 4.480 -0.002 0.000 0.266 164 M C 1.889 178.070 176.300 -0.199 0.000 1.070 164 M CA 1.405 56.588 55.300 -0.197 0.000 1.137 164 M CB -1.338 31.280 32.600 0.029 0.000 1.378 164 M HN 0.159 nan 8.290 nan 0.000 0.426 165 T N 0.560 115.016 114.554 -0.164 0.000 2.720 165 T HA -0.148 4.201 4.350 -0.002 0.000 0.268 165 T C 1.863 176.479 174.700 -0.139 0.000 1.037 165 T CA 1.299 63.328 62.100 -0.119 0.000 1.144 165 T CB -0.158 68.660 68.868 -0.084 0.000 0.864 165 T HN 0.232 nan 8.240 nan 0.000 0.444 166 K N 1.116 121.413 120.400 -0.171 0.000 2.001 166 K HA 0.158 4.477 4.320 -0.002 0.000 0.208 166 K C 2.253 178.673 176.600 -0.300 0.000 1.048 166 K CA 0.914 57.121 56.287 -0.133 0.000 0.932 166 K CB -0.918 31.553 32.500 -0.049 0.000 0.715 166 K HN 0.374 nan 8.250 nan 0.000 0.437 167 I N 1.050 121.236 120.570 -0.640 0.000 2.300 167 I HA -0.288 3.881 4.170 -0.002 0.000 0.252 167 I C 1.864 177.597 176.117 -0.640 0.000 1.119 167 I CA 1.245 61.813 61.300 -1.219 0.000 1.384 167 I CB -0.151 37.185 38.000 -1.107 0.000 1.062 167 I HN 0.052 nan 8.210 nan 0.000 0.426 168 L N -0.440 120.583 121.223 -0.333 0.000 2.590 168 L HA 0.032 4.371 4.340 -0.002 0.000 0.227 168 L C 2.406 179.235 176.870 -0.069 0.000 1.099 168 L CA 0.069 54.805 54.840 -0.173 0.000 0.872 168 L CB -0.366 41.619 42.059 -0.124 0.000 1.088 168 L HN 0.235 nan 8.230 nan 0.000 0.479 169 E N 1.865 122.029 120.200 -0.060 0.000 2.085 169 E HA -0.215 4.134 4.350 -0.002 0.000 0.194 169 E C -0.697 175.918 176.600 0.024 0.000 0.994 169 E CA 1.446 57.841 56.400 -0.008 0.000 0.801 169 E CB -0.680 29.024 29.700 0.006 0.000 0.743 169 E HN 0.269 nan 8.360 nan 0.000 0.453 170 P HA -0.146 nan 4.420 nan 0.000 0.210 170 P C 1.377 178.695 177.300 0.030 0.000 1.189 170 P CA 1.176 64.337 63.100 0.101 0.000 0.920 170 P CB -0.490 31.362 31.700 0.254 0.000 0.782 171 F N 0.410 120.213 119.950 -0.245 0.000 2.184 171 F HA -0.266 4.260 4.527 -0.002 0.000 0.301 171 F C 2.235 177.943 175.800 -0.153 0.000 1.076 171 F CA 1.654 59.465 58.000 -0.315 0.000 1.295 171 F CB -0.322 38.395 39.000 -0.472 0.000 1.026 171 F HN -0.204 nan 8.300 nan 0.000 0.494 172 R N -0.087 120.413 120.500 0.000 0.000 2.057 172 R HA -0.140 4.199 4.340 -0.002 0.000 0.229 172 R C 2.395 178.645 176.300 -0.083 0.000 1.136 172 R CA 1.355 57.433 56.100 -0.036 0.000 0.952 172 R CB -0.547 29.756 30.300 0.006 0.000 0.848 172 R HN 0.159 nan 8.270 nan 0.000 0.430 173 K N 1.458 121.825 120.400 -0.055 0.000 2.059 173 K HA -0.235 4.084 4.320 -0.002 0.000 0.212 173 K C 1.580 178.129 176.600 -0.084 0.000 1.050 173 K CA 1.976 58.234 56.287 -0.048 0.000 0.927 173 K CB 0.027 32.517 32.500 -0.017 0.000 0.714 173 K HN 0.371 nan 8.250 nan 0.000 0.447 174 Q N -0.381 119.341 119.800 -0.129 0.000 2.365 174 Q HA 0.050 4.389 4.340 -0.002 0.000 0.203 174 Q C -0.471 175.372 176.000 -0.261 0.000 0.929 174 Q CA 0.382 56.086 55.803 -0.166 0.000 0.948 174 Q CB 0.052 28.702 28.738 -0.145 0.000 1.043 174 Q HN 0.263 nan 8.270 nan 0.000 0.505 175 N N 0.281 118.808 118.700 -0.289 0.000 2.666 175 N HA 0.136 4.875 4.740 -0.002 0.000 0.253 175 N C -2.553 172.856 175.510 -0.168 0.000 1.621 175 N CA -0.855 52.015 53.050 -0.301 0.000 0.785 175 N CB 1.412 39.542 38.487 -0.594 0.000 1.332 175 N HN -0.079 nan 8.380 nan 0.000 0.514 176 P HA -0.143 nan 4.420 nan 0.000 0.220 176 P C -0.094 177.178 177.300 -0.046 0.000 1.144 176 P CA 1.286 64.348 63.100 -0.064 0.000 0.800 176 P CB 0.194 31.863 31.700 -0.053 0.000 0.772 177 D N -1.291 119.080 120.400 -0.048 0.000 2.388 177 D HA 0.128 4.767 4.640 -0.002 0.000 0.221 177 D C 0.508 176.804 176.300 -0.006 0.000 1.133 177 D CA 0.165 54.149 54.000 -0.026 0.000 0.831 177 D CB 0.465 41.251 40.800 -0.023 0.000 0.962 177 D HN 0.244 nan 8.370 nan 0.000 0.502 178 I N 1.452 122.020 120.570 -0.003 0.000 2.354 178 I HA 0.223 4.392 4.170 -0.002 0.000 0.292 178 I C 0.029 176.180 176.117 0.057 0.000 0.989 178 I CA -0.910 60.421 61.300 0.053 0.000 1.188 178 I CB 2.098 40.159 38.000 0.101 0.000 1.342 178 I HN -0.359 nan 8.210 nan 0.000 0.457 179 V N 7.123 127.071 119.914 0.058 0.000 2.383 179 V HA 0.414 4.533 4.120 -0.002 0.000 0.275 179 V C 0.220 176.350 176.094 0.060 0.000 1.036 179 V CA -0.421 61.899 62.300 0.035 0.000 0.889 179 V CB 1.601 33.422 31.823 -0.004 0.000 0.985 179 V HN 0.469 nan 8.190 nan 0.000 0.459 180 I N 4.501 125.101 120.570 0.051 0.000 2.382 180 I HA 0.413 4.582 4.170 -0.002 0.000 0.286 180 I C -0.362 175.791 176.117 0.061 0.000 1.002 180 I CA -0.066 61.270 61.300 0.061 0.000 1.135 180 I CB 1.527 39.555 38.000 0.047 0.000 1.288 180 I HN 0.625 nan 8.210 nan 0.000 0.448 181 C N 5.605 124.976 119.300 0.119 0.000 2.614 181 C HA 0.585 5.043 4.460 -0.002 0.000 0.320 181 C C -0.402 174.753 174.990 0.275 0.000 1.200 181 C CA -0.246 58.866 59.018 0.157 0.000 1.700 181 C CB 1.925 29.737 27.740 0.120 0.000 2.275 181 C HN 0.869 nan 8.230 nan 0.000 0.492 182 Q N 3.040 122.995 119.800 0.259 0.000 2.309 182 Q HA 0.502 4.841 4.340 -0.002 0.000 0.270 182 Q C -2.105 174.093 176.000 0.329 0.000 1.023 182 Q CA -0.418 55.553 55.803 0.280 0.000 0.758 182 Q CB 1.365 30.199 28.738 0.159 0.000 1.247 182 Q HN 0.793 nan 8.270 nan 0.000 0.455 183 Y N 6.767 127.278 120.300 0.352 0.000 2.376 183 Y HA 0.435 4.984 4.550 -0.002 0.000 0.326 183 Y C 0.121 176.169 175.900 0.247 0.000 0.970 183 Y CA -0.341 57.911 58.100 0.254 0.000 1.248 183 Y CB 0.594 39.188 38.460 0.224 0.000 1.117 183 Y HN 1.040 nan 8.280 nan 0.000 0.476 184 M N 1.542 120.942 119.600 -0.335 0.000 7.319 184 M HA -0.438 4.041 4.480 -0.002 0.000 0.235 184 M C 0.534 176.877 176.300 0.071 0.000 0.480 184 M CA 1.955 57.133 55.300 -0.203 0.000 1.311 184 M CB -0.817 31.657 32.600 -0.211 0.000 0.421 184 M HN 0.612 nan 8.290 nan 0.000 0.637 185 D N 1.144 121.627 120.400 0.138 0.000 2.354 185 D HA -0.006 4.633 4.640 -0.002 0.000 0.216 185 D C 0.018 176.338 176.300 0.033 0.000 0.970 185 D CA 1.179 55.247 54.000 0.114 0.000 0.905 185 D CB -0.214 40.630 40.800 0.073 0.000 0.903 185 D HN 0.297 nan 8.370 nan 0.000 0.508 186 D N -0.142 120.324 120.400 0.109 0.000 2.272 186 D HA 0.308 4.947 4.640 -0.002 0.000 0.247 186 D C -0.347 175.940 176.300 -0.021 0.000 0.990 186 D CA -0.602 53.399 54.000 0.001 0.000 0.931 186 D CB 2.143 42.916 40.800 -0.045 0.000 1.195 186 D HN -0.147 nan 8.370 nan 0.000 0.477 187 L N 1.452 122.575 121.223 -0.166 0.000 2.341 187 L HA 0.331 4.670 4.340 -0.002 0.000 0.278 187 L C -1.219 175.490 176.870 -0.268 0.000 1.005 187 L CA -0.761 54.023 54.840 -0.095 0.000 0.818 187 L CB 0.956 42.963 42.059 -0.086 0.000 1.259 187 L HN 0.270 nan 8.230 nan 0.000 0.418 188 Y N 3.292 123.641 120.300 0.081 0.000 2.328 188 Y HA 0.578 5.127 4.550 -0.002 0.000 0.337 188 Y C -0.094 175.832 175.900 0.044 0.000 0.966 188 Y CA -0.876 57.271 58.100 0.078 0.000 1.136 188 Y CB 1.708 40.226 38.460 0.096 0.000 1.170 188 Y HN 0.195 nan 8.280 nan 0.000 0.470 189 V N 3.206 123.199 119.914 0.132 0.000 2.350 189 V HA 0.716 4.835 4.120 -0.002 0.000 0.285 189 V C 0.323 176.530 176.094 0.187 0.000 1.014 189 V CA -0.840 61.528 62.300 0.113 0.000 0.831 189 V CB 1.227 33.064 31.823 0.023 0.000 1.000 189 V HN 0.923 nan 8.190 nan 0.000 0.433 190 G N 2.828 111.721 108.800 0.154 0.000 2.388 190 G HA2 0.714 4.673 3.960 -0.002 0.000 0.330 190 G HA3 0.714 4.673 3.960 -0.002 0.000 0.330 190 G C -0.431 174.560 174.900 0.153 0.000 1.142 190 G CA -0.261 44.913 45.100 0.124 0.000 0.908 190 G HN 1.001 nan 8.290 nan 0.000 0.473 191 S N 0.145 115.926 115.700 0.135 0.000 2.537 191 S HA 0.378 4.847 4.470 -0.002 0.000 0.270 191 S C -0.693 173.922 174.600 0.025 0.000 1.142 191 S CA -0.789 57.494 58.200 0.137 0.000 0.870 191 S CB 2.269 65.679 63.200 0.350 0.000 1.112 191 S HN 0.365 nan 8.310 nan 0.000 0.466 192 D N 1.692 122.103 120.400 0.019 0.000 2.328 192 D HA 0.228 4.866 4.640 -0.002 0.000 0.221 192 D C 0.599 176.902 176.300 0.005 0.000 1.072 192 D CA 0.128 54.120 54.000 -0.013 0.000 0.850 192 D CB 0.021 40.809 40.800 -0.019 0.000 0.922 192 D HN 0.490 nan 8.370 nan 0.000 0.516 193 L N 0.861 122.115 121.223 0.051 0.000 2.476 193 L HA 0.049 4.388 4.340 -0.002 0.000 0.264 193 L C 1.290 178.192 176.870 0.053 0.000 1.224 193 L CA -0.161 54.717 54.840 0.063 0.000 0.821 193 L CB 0.416 42.539 42.059 0.107 0.000 1.101 193 L HN -0.073 nan 8.230 nan 0.000 0.488 194 E N 0.514 120.741 120.200 0.046 0.000 2.436 194 E HA -0.116 4.233 4.350 -0.002 0.000 0.262 194 E C 0.865 177.509 176.600 0.073 0.000 1.063 194 E CA -0.160 56.262 56.400 0.036 0.000 0.944 194 E CB 0.809 30.528 29.700 0.031 0.000 0.950 194 E HN 0.444 nan 8.360 nan 0.000 0.444 195 I N 4.115 124.719 120.570 0.057 0.000 2.208 195 I HA -0.160 4.009 4.170 -0.002 0.000 0.245 195 I C 2.006 178.197 176.117 0.124 0.000 1.097 195 I CA 2.050 63.411 61.300 0.102 0.000 1.363 195 I CB -0.900 37.144 38.000 0.073 0.000 1.051 195 I HN 0.710 nan 8.210 nan 0.000 0.413 196 G N -0.868 107.980 108.800 0.080 0.000 2.422 196 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.218 196 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.218 196 G C 1.543 176.488 174.900 0.076 0.000 1.146 196 G CA 0.585 45.726 45.100 0.069 0.000 0.769 196 G HN 0.488 nan 8.290 nan 0.000 0.547 197 Q N -0.765 119.084 119.800 0.082 0.000 2.079 197 Q HA -0.100 4.239 4.340 -0.002 0.000 0.200 197 Q C 2.260 178.321 176.000 0.101 0.000 0.974 197 Q CA 1.341 57.190 55.803 0.077 0.000 0.840 197 Q CB -0.247 28.529 28.738 0.064 0.000 0.898 197 Q HN 0.687 nan 8.270 nan 0.000 0.430 198 H N 1.148 120.246 119.070 0.046 0.000 2.267 198 H HA -0.075 4.480 4.556 -0.002 0.000 0.297 198 H C 2.032 177.397 175.328 0.061 0.000 1.080 198 H CA 1.900 57.982 56.048 0.056 0.000 1.278 198 H CB 0.181 29.973 29.762 0.049 0.000 1.365 198 H HN 0.036 nan 8.280 nan 0.000 0.489 199 R N -0.757 119.795 120.500 0.086 0.000 2.103 199 R HA -0.127 4.212 4.340 -0.002 0.000 0.242 199 R C 2.300 178.599 176.300 -0.002 0.000 1.142 199 R CA 1.807 57.923 56.100 0.027 0.000 0.960 199 R CB -0.717 29.629 30.300 0.076 0.000 0.858 199 R HN 0.403 nan 8.270 nan 0.000 0.439 200 T N 1.423 115.994 114.554 0.027 0.000 2.788 200 T HA -0.085 4.264 4.350 -0.002 0.000 0.268 200 T C 1.719 176.452 174.700 0.055 0.000 1.044 200 T CA 1.164 63.287 62.100 0.038 0.000 1.139 200 T CB 0.021 68.918 68.868 0.047 0.000 0.867 200 T HN 0.253 nan 8.240 nan 0.000 0.454 201 K N 0.544 120.975 120.400 0.052 0.000 2.167 201 K HA 0.097 4.416 4.320 -0.002 0.000 0.203 201 K C 2.144 178.803 176.600 0.100 0.000 1.052 201 K CA 0.538 56.930 56.287 0.175 0.000 0.956 201 K CB -0.194 32.417 32.500 0.185 0.000 0.735 201 K HN 0.284 nan 8.250 nan 0.000 0.451 202 I N 1.850 122.361 120.570 -0.099 0.000 2.179 202 I HA -0.228 3.941 4.170 -0.002 0.000 0.242 202 I C 2.513 178.567 176.117 -0.105 0.000 1.088 202 I CA 1.468 62.664 61.300 -0.173 0.000 1.357 202 I CB -0.968 36.910 38.000 -0.203 0.000 1.051 202 I HN 0.196 nan 8.210 nan 0.000 0.409 203 E N 1.466 121.643 120.200 -0.038 0.000 2.058 203 E HA -0.288 4.061 4.350 -0.002 0.000 0.194 203 E C 2.132 178.751 176.600 0.033 0.000 0.997 203 E CA 1.958 58.355 56.400 -0.005 0.000 0.801 203 E CB -0.384 29.326 29.700 0.015 0.000 0.746 203 E HN 0.526 nan 8.360 nan 0.000 0.450 204 E N -0.083 120.177 120.200 0.100 0.000 2.204 204 E HA -0.184 4.165 4.350 -0.002 0.000 0.195 204 E C 2.150 178.896 176.600 0.243 0.000 0.990 204 E CA 0.943 57.477 56.400 0.223 0.000 0.821 204 E CB -0.260 29.652 29.700 0.352 0.000 0.750 204 E HN 0.434 nan 8.360 nan 0.000 0.477 205 L N 0.507 121.673 121.223 -0.095 0.000 2.056 205 L HA -0.104 4.235 4.340 -0.002 0.000 0.207 205 L C 2.273 179.054 176.870 -0.147 0.000 1.078 205 L CA 1.388 55.935 54.840 -0.487 0.000 0.749 205 L CB -0.179 41.324 42.059 -0.927 0.000 0.901 205 L HN 0.141 nan 8.230 nan 0.000 0.433 206 R N -0.754 119.696 120.500 -0.083 0.000 2.237 206 R HA -0.137 4.202 4.340 -0.002 0.000 0.219 206 R C 2.195 178.514 176.300 0.033 0.000 1.080 206 R CA 0.700 56.781 56.100 -0.032 0.000 0.995 206 R CB -0.096 30.183 30.300 -0.035 0.000 0.875 206 R HN 0.410 nan 8.270 nan 0.000 0.462 207 Q N -0.176 119.661 119.800 0.061 0.000 2.049 207 Q HA -0.098 4.241 4.340 -0.002 0.000 0.198 207 Q C 1.989 178.031 176.000 0.071 0.000 0.971 207 Q CA 1.471 57.297 55.803 0.038 0.000 0.833 207 Q CB -0.316 28.419 28.738 -0.003 0.000 0.896 207 Q HN 0.578 nan 8.270 nan 0.000 0.434 208 H N 0.143 119.280 119.070 0.111 0.000 2.265 208 H HA -0.150 4.405 4.556 -0.002 0.000 0.295 208 H C 2.205 177.722 175.328 0.315 0.000 1.084 208 H CA 1.347 57.541 56.048 0.244 0.000 1.261 208 H CB -0.148 29.689 29.762 0.124 0.000 1.360 208 H HN 0.101 nan 8.280 nan 0.000 0.487 209 L N 0.577 121.945 121.223 0.241 0.000 2.051 209 L HA -0.200 4.139 4.340 -0.002 0.000 0.214 209 L C 2.693 179.708 176.870 0.242 0.000 1.076 209 L CA 1.102 56.037 54.840 0.159 0.000 0.758 209 L CB -0.883 41.185 42.059 0.016 0.000 0.890 209 L HN 0.181 nan 8.230 nan 0.000 0.433 210 L N -1.354 119.972 121.223 0.171 0.000 2.353 210 L HA -0.157 4.182 4.340 -0.002 0.000 0.220 210 L C 2.335 179.279 176.870 0.124 0.000 1.133 210 L CA 1.239 56.151 54.840 0.119 0.000 0.798 210 L CB -0.314 41.780 42.059 0.058 0.000 0.922 210 L HN 0.063 nan 8.230 nan 0.000 0.445 211 R N -1.339 119.267 120.500 0.176 0.000 2.240 211 R HA -0.011 4.328 4.340 -0.002 0.000 0.203 211 R C 1.454 177.700 176.300 -0.090 0.000 1.011 211 R CA 0.868 56.948 56.100 -0.034 0.000 1.007 211 R CB -0.356 29.810 30.300 -0.225 0.000 0.911 211 R HN 0.510 nan 8.270 nan 0.000 0.468 212 W N -1.204 120.118 121.300 0.037 0.000 3.220 212 W HA 0.298 4.957 4.660 -0.002 0.000 0.328 212 W C 0.530 177.082 176.519 0.055 0.000 1.205 212 W CA 0.558 57.938 57.345 0.058 0.000 1.773 212 W CB 0.840 30.351 29.460 0.084 0.000 1.086 212 W HN 0.339 nan 8.180 nan 0.000 0.622 213 G N 0.791 109.726 108.800 0.223 0.000 2.278 213 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.210 213 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.210 213 G C 0.169 175.117 174.900 0.081 0.000 1.000 213 G CA -0.390 44.787 45.100 0.127 0.000 0.635 213 G HN 0.036 nan 8.290 nan 0.000 0.495 214 L N 2.648 123.925 121.223 0.091 0.000 2.418 214 L HA 0.488 4.827 4.340 -0.002 0.000 0.274 214 L C 0.688 177.553 176.870 -0.008 0.000 1.135 214 L CA 0.029 54.868 54.840 -0.001 0.000 0.870 214 L CB 0.331 42.365 42.059 -0.040 0.000 1.154 214 L HN 0.104 nan 8.230 nan 0.000 0.462 232 Y N 1.316 121.607 120.300 -0.015 0.000 2.402 232 Y HA 0.745 5.294 4.550 -0.002 0.000 0.325 232 Y C -0.510 175.394 175.900 0.007 0.000 1.009 232 Y CA -0.712 57.387 58.100 -0.002 0.000 1.278 232 Y CB 1.541 39.994 38.460 -0.011 0.000 1.105 232 Y HN 0.449 nan 8.280 nan 0.000 0.476 233 E N 6.318 126.430 120.200 -0.147 0.000 2.166 233 E HA 0.293 4.642 4.350 -0.002 0.000 0.279 233 E C -0.873 175.439 176.600 -0.480 0.000 1.095 233 E CA -0.042 56.189 56.400 -0.283 0.000 0.888 233 E CB 0.612 30.223 29.700 -0.148 0.000 1.041 233 E HN 0.696 nan 8.360 nan 0.000 0.414 234 L N 3.425 124.316 121.223 -0.552 0.000 2.344 234 L HA 0.397 4.736 4.340 -0.002 0.000 0.272 234 L C -0.059 176.346 176.870 -0.775 0.000 1.035 234 L CA -0.823 53.742 54.840 -0.459 0.000 0.807 234 L CB 1.206 43.134 42.059 -0.217 0.000 1.237 234 L HN 0.580 nan 8.230 nan 0.000 0.442 235 H N 1.294 120.217 119.070 -0.244 0.000 2.380 235 H HA 0.182 4.737 4.556 -0.002 0.000 0.231 235 H C -2.056 172.781 175.328 -0.819 0.000 1.415 235 H CA -1.653 54.165 56.048 -0.384 0.000 1.433 235 H CB 0.975 30.615 29.762 -0.204 0.000 1.544 235 H HN 0.324 nan 8.280 nan 0.000 0.503 236 P HA -0.221 nan 4.420 nan 0.000 0.211 236 P C 1.559 178.341 177.300 -0.864 0.000 1.181 236 P CA 1.668 63.767 63.100 -1.669 0.000 0.929 236 P CB 0.252 31.356 31.700 -0.994 0.000 0.789 237 D N -0.115 120.017 120.400 -0.447 0.000 2.322 237 D HA -0.218 4.420 4.640 -0.002 0.000 0.210 237 D C 1.302 177.511 176.300 -0.150 0.000 0.983 237 D CA 1.509 55.374 54.000 -0.225 0.000 0.902 237 D CB -0.813 39.894 40.800 -0.155 0.000 0.905 237 D HN 0.203 nan 8.370 nan 0.000 0.483 238 K N -1.136 119.147 120.400 -0.195 0.000 2.374 238 K HA 0.092 4.411 4.320 -0.002 0.000 0.196 238 K C -0.366 176.310 176.600 0.128 0.000 1.023 238 K CA -0.398 55.865 56.287 -0.041 0.000 1.103 238 K CB 0.204 32.688 32.500 -0.027 0.000 0.848 238 K HN 0.057 nan 8.250 nan 0.000 0.528 239 W N 2.215 123.530 121.300 0.024 0.000 2.416 239 W HA 0.149 4.808 4.660 -0.002 0.000 0.318 239 W C 0.608 177.145 176.519 0.029 0.000 1.150 239 W CA -0.898 56.467 57.345 0.033 0.000 1.392 239 W CB -0.381 29.091 29.460 0.019 0.000 1.311 239 W HN 0.034 nan 8.180 nan 0.000 0.436 240 T N -0.854 113.847 114.554 0.245 0.000 2.849 240 T HA 0.652 5.001 4.350 -0.002 0.000 0.272 240 T C 0.535 175.310 174.700 0.126 0.000 1.046 240 T CA -0.704 61.487 62.100 0.153 0.000 0.983 240 T CB 0.367 69.299 68.868 0.107 0.000 1.721 240 T HN 0.152 nan 8.240 nan 0.000 0.594 241 V N -0.796 119.179 119.914 0.101 0.000 3.133 241 V HA 0.572 4.691 4.120 -0.002 0.000 0.305 241 V C 0.001 176.145 176.094 0.084 0.000 1.084 241 V CA -0.704 61.654 62.300 0.096 0.000 1.089 241 V CB 0.711 32.593 31.823 0.099 0.000 1.073 241 V HN 0.758 nan 8.190 nan 0.000 0.477 242 Q N 1.796 121.648 119.800 0.087 0.000 2.470 242 Q HA 0.440 4.779 4.340 -0.002 0.000 0.389 242 Q C -2.666 173.428 176.000 0.156 0.000 0.888 242 Q CA -2.513 53.342 55.803 0.087 0.000 1.106 242 Q CB 0.065 28.812 28.738 0.016 0.000 1.368 242 Q HN 0.797 nan 8.270 nan 0.000 0.403 243 P HA -0.029 nan 4.420 nan 0.000 0.261 243 P C 0.086 177.517 177.300 0.218 0.000 1.173 243 P CA 0.251 63.467 63.100 0.194 0.000 0.760 243 P CB 0.432 32.208 31.700 0.127 0.000 0.783 244 I N 2.557 123.299 120.570 0.286 0.000 2.752 244 I HA -0.056 4.113 4.170 -0.002 0.000 0.289 244 I C 0.411 176.649 176.117 0.201 0.000 1.197 244 I CA 0.402 61.866 61.300 0.272 0.000 1.432 244 I CB 0.225 38.387 38.000 0.270 0.000 1.359 244 I HN 0.066 nan 8.210 nan 0.000 0.571 245 V N 8.282 128.305 119.914 0.181 0.000 2.347 245 V HA 0.331 4.450 4.120 -0.002 0.000 0.280 245 V C 0.110 176.284 176.094 0.134 0.000 1.021 245 V CA -0.523 61.860 62.300 0.139 0.000 0.847 245 V CB 1.393 33.285 31.823 0.116 0.000 0.990 245 V HN 0.422 nan 8.190 nan 0.000 0.444 246 L N 8.161 129.459 121.223 0.126 0.000 2.325 246 L HA 0.560 4.899 4.340 -0.002 0.000 0.279 246 L C -1.834 175.117 176.870 0.136 0.000 1.054 246 L CA -1.524 53.401 54.840 0.142 0.000 0.804 246 L CB 1.099 43.240 42.059 0.138 0.000 1.200 246 L HN 0.447 nan 8.230 nan 0.000 0.436 247 P HA 0.217 nan 4.420 nan 0.000 0.276 247 P C -1.402 175.962 177.300 0.107 0.000 1.252 247 P CA -0.630 62.519 63.100 0.081 0.000 0.802 247 P CB 0.703 32.409 31.700 0.010 0.000 1.035 248 E N 0.950 121.160 120.200 0.017 0.000 2.165 248 E HA 0.470 4.819 4.350 -0.002 0.000 0.266 248 E C -0.267 176.249 176.600 -0.140 0.000 0.889 248 E CA -0.871 55.544 56.400 0.025 0.000 0.756 248 E CB 1.638 31.362 29.700 0.040 0.000 1.131 248 E HN 0.357 nan 8.360 nan 0.000 0.411 249 K N 1.642 121.868 120.400 -0.289 0.000 2.508 249 K HA 0.364 4.683 4.320 -0.002 0.000 0.260 249 K C -1.577 174.803 176.600 -0.366 0.000 0.949 249 K CA -1.030 54.972 56.287 -0.476 0.000 0.834 249 K CB 1.857 33.867 32.500 -0.818 0.000 1.365 249 K HN 0.460 nan 8.250 nan 0.000 0.437 250 D N 0.864 121.117 120.400 -0.245 0.000 2.392 250 D HA 0.210 4.849 4.640 -0.002 0.000 0.228 250 D C -0.741 175.476 176.300 -0.140 0.000 1.074 250 D CA -0.376 53.559 54.000 -0.108 0.000 0.838 250 D CB 1.218 41.988 40.800 -0.051 0.000 1.067 250 D HN 0.669 nan 8.370 nan 0.000 0.511 251 S N 1.597 117.257 115.700 -0.067 0.000 3.285 251 S HA -0.115 4.354 4.470 -0.002 0.000 0.787 251 S C -1.169 173.360 174.600 -0.118 0.000 0.607 251 S CA -0.686 57.506 58.200 -0.015 0.000 1.506 251 S CB -1.248 61.936 63.200 -0.026 0.000 1.010 251 S HN 0.522 nan 8.310 nan 0.000 0.914 252 W N 2.875 124.178 121.300 0.005 0.000 2.497 252 W HA 0.749 5.408 4.660 -0.002 0.000 0.359 252 W C 0.870 177.392 176.519 0.006 0.000 1.131 252 W CA -0.327 57.021 57.345 0.006 0.000 1.280 252 W CB 1.465 30.929 29.460 0.006 0.000 1.319 252 W HN 0.560 nan 8.180 nan 0.000 0.626 253 T N 0.246 114.970 114.554 0.283 0.000 2.906 253 T HA 0.199 4.548 4.350 -0.002 0.000 0.295 253 T C 0.906 175.700 174.700 0.157 0.000 1.061 253 T CA -0.666 61.529 62.100 0.158 0.000 1.000 253 T CB 1.549 70.473 68.868 0.094 0.000 1.103 253 T HN 0.249 nan 8.240 nan 0.000 0.486 254 V N 2.569 122.542 119.914 0.100 0.000 2.277 254 V HA -0.265 3.854 4.120 -0.002 0.000 0.255 254 V C 2.557 178.701 176.094 0.084 0.000 1.074 254 V CA 2.127 64.472 62.300 0.074 0.000 1.058 254 V CB -0.863 30.990 31.823 0.049 0.000 0.656 254 V HN 0.787 nan 8.190 nan 0.000 0.449 255 N N 1.009 119.759 118.700 0.083 0.000 2.005 255 N HA -0.222 4.517 4.740 -0.002 0.000 0.199 255 N C 1.565 177.147 175.510 0.121 0.000 1.054 255 N CA 2.323 55.422 53.050 0.083 0.000 0.864 255 N CB -0.598 37.928 38.487 0.065 0.000 1.063 255 N HN 0.631 nan 8.380 nan 0.000 0.428 256 D N 0.848 121.351 120.400 0.170 0.000 2.158 256 D HA -0.156 4.483 4.640 -0.002 0.000 0.197 256 D C 2.022 178.508 176.300 0.311 0.000 0.995 256 D CA 0.985 55.146 54.000 0.268 0.000 0.846 256 D CB -0.269 40.736 40.800 0.341 0.000 0.941 256 D HN 0.462 nan 8.370 nan 0.000 0.456 257 I N 0.279 120.988 120.570 0.232 0.000 2.233 257 I HA -0.180 3.989 4.170 -0.002 0.000 0.243 257 I C 2.448 178.597 176.117 0.054 0.000 1.093 257 I CA 0.902 62.242 61.300 0.067 0.000 1.380 257 I CB -1.343 36.648 38.000 -0.016 0.000 1.067 257 I HN -0.051 nan 8.210 nan 0.000 0.413 258 Q N 1.555 121.396 119.800 0.069 0.000 2.045 258 Q HA -0.228 4.111 4.340 -0.002 0.000 0.206 258 Q C 2.344 178.396 176.000 0.086 0.000 0.991 258 Q CA 2.183 58.023 55.803 0.062 0.000 0.851 258 Q CB -0.093 28.682 28.738 0.061 0.000 0.911 258 Q HN 0.484 nan 8.270 nan 0.000 0.418 259 K N 0.220 120.687 120.400 0.111 0.000 2.147 259 K HA -0.124 4.195 4.320 -0.002 0.000 0.205 259 K C 2.061 178.748 176.600 0.146 0.000 1.049 259 K CA 0.730 57.099 56.287 0.136 0.000 0.936 259 K CB -0.122 32.457 32.500 0.133 0.000 0.722 259 K HN 0.248 nan 8.250 nan 0.000 0.446 260 L N 0.862 122.164 121.223 0.133 0.000 1.994 260 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 260 L C 2.435 179.328 176.870 0.039 0.000 1.071 260 L CA 1.560 56.460 54.840 0.100 0.000 0.745 260 L CB -0.415 41.670 42.059 0.044 0.000 0.892 260 L HN 0.131 nan 8.230 nan 0.000 0.431 261 V N -1.169 118.752 119.914 0.012 0.000 2.427 261 V HA -0.083 4.036 4.120 -0.002 0.000 0.248 261 V C 2.265 178.354 176.094 -0.009 0.000 1.051 261 V CA 1.735 64.025 62.300 -0.018 0.000 1.048 261 V CB -1.190 30.618 31.823 -0.025 0.000 0.666 261 V HN 0.484 nan 8.190 nan 0.000 0.456 262 G N 0.527 109.357 108.800 0.050 0.000 2.679 262 G HA2 -0.437 3.522 3.960 -0.002 0.000 0.217 262 G HA3 -0.437 3.522 3.960 -0.002 0.000 0.217 262 G C 1.570 176.456 174.900 -0.023 0.000 1.267 262 G CA 1.481 46.642 45.100 0.103 0.000 0.799 262 G HN 0.656 nan 8.290 nan 0.000 0.606 263 K N -0.070 120.366 120.400 0.060 0.000 2.044 263 K HA -0.026 4.293 4.320 -0.002 0.000 0.210 263 K C 2.620 179.182 176.600 -0.063 0.000 1.049 263 K CA 1.330 57.594 56.287 -0.038 0.000 0.927 263 K CB -0.363 32.243 32.500 0.176 0.000 0.713 263 K HN 0.350 nan 8.250 nan 0.000 0.443 264 L N 1.630 122.826 121.223 -0.045 0.000 2.017 264 L HA -0.244 4.095 4.340 -0.002 0.000 0.208 264 L C 2.644 179.415 176.870 -0.165 0.000 1.073 264 L CA 1.805 56.596 54.840 -0.083 0.000 0.745 264 L CB -0.705 41.319 42.059 -0.058 0.000 0.894 264 L HN 0.520 nan 8.230 nan 0.000 0.432 265 N N -0.497 118.106 118.700 -0.162 0.000 2.223 265 N HA -0.281 4.458 4.740 -0.002 0.000 0.185 265 N C 1.926 177.251 175.510 -0.307 0.000 1.016 265 N CA 1.618 54.554 53.050 -0.191 0.000 0.863 265 N CB -0.311 38.100 38.487 -0.127 0.000 0.983 265 N HN 0.546 nan 8.380 nan 0.000 0.429 266 W N 1.703 122.602 121.300 -0.669 0.000 2.409 266 W HA 0.211 4.870 4.660 -0.002 0.000 0.299 266 W C 2.380 178.446 176.519 -0.755 0.000 1.203 266 W CA 1.751 58.521 57.345 -0.958 0.000 1.298 266 W CB -0.476 27.837 29.460 -1.911 0.000 1.127 266 W HN 0.135 nan 8.180 nan 0.000 0.528 267 A N 0.934 123.133 122.820 -1.036 0.000 2.024 267 A HA -0.091 4.228 4.320 -0.002 0.000 0.220 267 A C 1.573 178.708 177.584 -0.749 0.000 1.164 267 A CA 1.495 52.813 52.037 -1.199 0.000 0.643 267 A CB -1.372 17.301 19.000 -0.544 0.000 0.806 267 A HN 0.309 nan 8.150 nan 0.000 0.451 268 S N -0.988 114.401 115.700 -0.518 0.000 2.606 268 S HA 0.310 4.779 4.470 -0.002 0.000 0.257 268 S C 0.745 175.090 174.600 -0.425 0.000 1.327 268 S CA 0.240 58.236 58.200 -0.340 0.000 0.984 268 S CB 0.546 63.600 63.200 -0.244 0.000 0.941 268 S HN 1.052 nan 8.310 nan 0.000 0.576 269 Q N -1.776 117.856 119.800 -0.281 0.000 2.264 269 Q HA -0.277 4.062 4.340 -0.002 0.000 0.207 269 Q C 0.250 176.067 176.000 -0.305 0.000 0.702 269 Q CA 1.984 57.634 55.803 -0.254 0.000 1.411 269 Q CB -2.092 26.506 28.738 -0.234 0.000 1.717 269 Q HN 0.845 nan 8.270 nan 0.000 0.683 270 I N -3.171 117.152 120.570 -0.411 0.000 5.061 270 I HA 0.277 4.446 4.170 -0.002 0.000 0.336 270 I C -0.563 175.377 176.117 -0.295 0.000 1.247 270 I CA -0.303 60.747 61.300 -0.417 0.000 1.418 270 I CB 0.974 38.525 38.000 -0.748 0.000 1.467 270 I HN 0.233 nan 8.210 nan 0.000 0.510 271 Y N 3.788 123.883 120.300 -0.342 0.000 2.686 271 Y HA 0.426 4.975 4.550 -0.002 0.000 0.331 271 Y C -2.230 173.560 175.900 -0.184 0.000 0.996 271 Y CA -2.681 55.277 58.100 -0.237 0.000 1.293 271 Y CB 1.090 39.392 38.460 -0.264 0.000 1.092 271 Y HN 0.020 nan 8.280 nan 0.000 0.524 272 P HA -0.086 nan 4.420 nan 0.000 0.235 272 P C 0.472 177.752 177.300 -0.034 0.000 1.080 272 P CA 1.598 64.692 63.100 -0.011 0.000 1.096 272 P CB -0.242 31.466 31.700 0.013 0.000 1.085 273 G N 2.708 111.477 108.800 -0.052 0.000 2.226 273 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.176 273 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.176 273 G C 0.063 174.921 174.900 -0.070 0.000 1.042 273 G CA -0.794 44.272 45.100 -0.056 0.000 0.732 273 G HN 0.309 nan 8.290 nan 0.000 0.494 274 I N 0.015 120.536 120.570 -0.082 0.000 3.322 274 I HA 0.542 4.711 4.170 -0.002 0.000 0.296 274 I C 0.652 176.720 176.117 -0.082 0.000 1.101 274 I CA -0.034 61.212 61.300 -0.089 0.000 1.166 274 I CB 0.554 38.487 38.000 -0.111 0.000 1.475 274 I HN 0.302 nan 8.210 nan 0.000 0.665 275 K N 1.269 121.621 120.400 -0.081 0.000 2.557 275 K HA 0.464 4.783 4.320 -0.002 0.000 0.257 275 K C -0.693 175.861 176.600 -0.077 0.000 0.933 275 K CA -0.451 55.792 56.287 -0.073 0.000 0.820 275 K CB 2.183 34.644 32.500 -0.064 0.000 1.330 275 K HN 0.244 nan 8.250 nan 0.000 0.432 276 V N 1.313 121.183 119.914 -0.074 0.000 3.332 276 V HA 0.009 4.128 4.120 -0.002 0.000 0.263 276 V C 1.990 178.043 176.094 -0.069 0.000 1.562 276 V CA 0.379 62.633 62.300 -0.076 0.000 1.040 276 V CB 0.312 32.090 31.823 -0.074 0.000 0.857 276 V HN 0.802 nan 8.190 nan 0.000 0.428 277 R N 0.365 120.829 120.500 -0.060 0.000 2.208 277 R HA -0.316 4.022 4.340 -0.002 0.000 0.262 277 R C 2.143 178.410 176.300 -0.054 0.000 1.166 277 R CA 2.503 58.572 56.100 -0.052 0.000 0.987 277 R CB -0.111 30.162 30.300 -0.045 0.000 0.887 277 R HN 0.439 nan 8.270 nan 0.000 0.459 278 Q N -0.368 119.394 119.800 -0.063 0.000 1.965 278 Q HA -0.040 4.299 4.340 -0.002 0.000 0.200 278 Q C 1.910 177.861 176.000 -0.082 0.000 0.981 278 Q CA 1.383 57.145 55.803 -0.069 0.000 0.834 278 Q CB -0.375 28.317 28.738 -0.076 0.000 0.900 278 Q HN 0.233 nan 8.270 nan 0.000 0.426 279 L N -0.013 121.148 121.223 -0.103 0.000 2.034 279 L HA -0.336 4.003 4.340 -0.002 0.000 0.217 279 L C 2.504 179.320 176.870 -0.090 0.000 1.077 279 L CA 1.721 56.486 54.840 -0.125 0.000 0.769 279 L CB -1.547 40.428 42.059 -0.141 0.000 0.890 279 L HN 0.413 nan 8.230 nan 0.000 0.435 280 C N 0.013 119.273 119.300 -0.068 0.000 2.398 280 C HA -0.212 4.247 4.460 -0.002 0.000 0.276 280 C C 2.726 177.691 174.990 -0.041 0.000 1.222 280 C CA 0.892 59.882 59.018 -0.047 0.000 1.746 280 C CB -0.776 26.940 27.740 -0.039 0.000 2.039 280 C HN 0.474 nan 8.230 nan 0.000 0.470 281 K N 0.686 121.060 120.400 -0.044 0.000 2.360 281 K HA -0.125 4.194 4.320 -0.002 0.000 0.201 281 K C 1.430 178.008 176.600 -0.036 0.000 1.046 281 K CA 1.111 57.376 56.287 -0.037 0.000 0.940 281 K CB -0.239 32.239 32.500 -0.037 0.000 0.748 281 K HN 0.573 nan 8.250 nan 0.000 0.465 282 L N -0.124 121.071 121.223 -0.048 0.000 2.240 282 L HA -0.000 4.339 4.340 -0.002 0.000 0.211 282 L C 0.711 177.566 176.870 -0.026 0.000 1.106 282 L CA 0.430 55.244 54.840 -0.044 0.000 0.793 282 L CB -0.204 41.812 42.059 -0.071 0.000 0.927 282 L HN 0.007 nan 8.230 nan 0.000 0.446 283 L N 1.637 122.846 121.223 -0.025 0.000 2.352 283 L HA 0.340 4.679 4.340 -0.002 0.000 0.272 283 L C -0.231 176.634 176.870 -0.009 0.000 1.109 283 L CA 0.352 55.185 54.840 -0.011 0.000 0.952 283 L CB 0.194 42.248 42.059 -0.009 0.000 1.314 283 L HN 0.112 nan 8.230 nan 0.000 0.427 284 R N 2.059 122.556 120.500 -0.005 0.000 2.538 284 R HA 0.722 5.061 4.340 -0.002 0.000 0.292 284 R C 0.152 176.452 176.300 -0.001 0.000 1.008 284 R CA -0.237 55.860 56.100 -0.005 0.000 0.896 284 R CB 2.037 32.333 30.300 -0.008 0.000 1.187 284 R HN 0.611 nan 8.270 nan 0.000 0.440 285 G N 0.999 109.799 108.800 0.000 0.000 2.545 285 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.216 285 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.216 285 G C -0.645 174.257 174.900 0.005 0.000 1.314 285 G CA -0.169 44.932 45.100 0.002 0.000 0.906 285 G HN 0.678 nan 8.290 nan 0.000 0.563 286 T N -0.231 114.326 114.554 0.006 0.000 2.991 286 T HA 0.645 4.994 4.350 -0.002 0.000 0.347 286 T C -0.038 174.668 174.700 0.009 0.000 1.122 286 T CA 0.251 62.356 62.100 0.008 0.000 1.062 286 T CB 0.652 69.525 68.868 0.008 0.000 1.043 286 T HN 0.934 nan 8.240 nan 0.000 0.491 287 K N 2.616 123.023 120.400 0.011 0.000 2.258 287 K HA 0.838 5.157 4.320 -0.002 0.000 0.236 287 K C 0.196 176.806 176.600 0.016 0.000 1.008 287 K CA -1.166 55.129 56.287 0.013 0.000 0.869 287 K CB 1.484 33.993 32.500 0.015 0.000 1.171 287 K HN 0.539 nan 8.250 nan 0.000 0.447 288 A N 1.066 123.895 122.820 0.016 0.000 2.448 288 A HA 0.160 4.479 4.320 -0.002 0.000 0.239 288 A C 1.221 178.819 177.584 0.022 0.000 1.080 288 A CA -0.348 51.699 52.037 0.017 0.000 0.779 288 A CB -0.180 18.829 19.000 0.015 0.000 1.026 288 A HN 0.757 nan 8.150 nan 0.000 0.499 289 L N 0.553 121.789 121.223 0.023 0.000 2.109 289 L HA -0.097 4.242 4.340 -0.002 0.000 0.207 289 L C 2.399 179.288 176.870 0.033 0.000 1.086 289 L CA 1.685 56.543 54.840 0.029 0.000 0.760 289 L CB -0.714 41.361 42.059 0.026 0.000 0.910 289 L HN 0.889 nan 8.230 nan 0.000 0.437 290 T N -2.319 112.250 114.554 0.025 0.000 3.320 290 T HA -0.082 4.267 4.350 -0.002 0.000 0.258 290 T C 0.640 175.356 174.700 0.027 0.000 1.176 290 T CA 0.242 62.356 62.100 0.023 0.000 1.037 290 T CB -0.497 68.380 68.868 0.015 0.000 0.958 290 T HN 0.253 nan 8.240 nan 0.000 0.545 291 E N 1.543 121.763 120.200 0.033 0.000 2.167 291 E HA 0.312 4.661 4.350 -0.002 0.000 0.284 291 E C -0.741 175.890 176.600 0.051 0.000 1.016 291 E CA -0.424 55.998 56.400 0.036 0.000 0.817 291 E CB 1.202 30.920 29.700 0.031 0.000 1.080 291 E HN 0.092 nan 8.360 nan 0.000 0.397 292 V N 6.444 126.388 119.914 0.050 0.000 2.470 292 V HA 0.124 4.243 4.120 -0.002 0.000 0.276 292 V C 0.281 176.418 176.094 0.071 0.000 1.040 292 V CA -0.048 62.293 62.300 0.069 0.000 1.008 292 V CB 0.257 32.112 31.823 0.053 0.000 0.990 292 V HN 0.495 nan 8.190 nan 0.000 0.477 293 I N 6.324 126.953 120.570 0.098 0.000 2.447 293 I HA 0.723 4.891 4.170 -0.002 0.000 0.287 293 I C -2.305 173.870 176.117 0.097 0.000 1.023 293 I CA -2.170 59.174 61.300 0.072 0.000 1.083 293 I CB 2.169 40.195 38.000 0.044 0.000 1.245 293 I HN 0.433 nan 8.210 nan 0.000 0.434 294 P HA 0.154 nan 4.420 nan 0.000 0.273 294 P C -1.204 176.118 177.300 0.037 0.000 1.250 294 P CA -0.361 62.791 63.100 0.086 0.000 0.793 294 P CB 0.911 32.642 31.700 0.053 0.000 1.011 295 L N 1.225 122.466 121.223 0.030 0.000 2.317 295 L HA 0.337 4.676 4.340 -0.002 0.000 0.281 295 L C 0.850 177.699 176.870 -0.035 0.000 1.024 295 L CA -0.213 54.594 54.840 -0.054 0.000 0.810 295 L CB 0.936 42.912 42.059 -0.138 0.000 1.240 295 L HN 0.598 nan 8.230 nan 0.000 0.427 296 T N 0.106 114.626 114.554 -0.056 0.000 2.860 296 T HA 0.181 4.530 4.350 -0.002 0.000 0.299 296 T C 0.933 175.607 174.700 -0.044 0.000 1.045 296 T CA -0.373 61.702 62.100 -0.041 0.000 1.071 296 T CB 1.258 70.098 68.868 -0.047 0.000 0.985 296 T HN 0.510 nan 8.240 nan 0.000 0.537 297 E N 0.598 120.781 120.200 -0.030 0.000 2.072 297 E HA -0.017 4.332 4.350 -0.002 0.000 0.190 297 E C 2.073 178.651 176.600 -0.036 0.000 0.982 297 E CA 1.067 57.452 56.400 -0.026 0.000 0.803 297 E CB -0.273 29.419 29.700 -0.014 0.000 0.755 297 E HN 0.859 nan 8.360 nan 0.000 0.453 298 E N 0.459 120.636 120.200 -0.038 0.000 2.160 298 E HA -0.180 4.169 4.350 -0.002 0.000 0.195 298 E C 1.831 178.396 176.600 -0.058 0.000 0.991 298 E CA 1.281 57.656 56.400 -0.042 0.000 0.810 298 E CB -0.627 29.049 29.700 -0.039 0.000 0.742 298 E HN 0.278 nan 8.360 nan 0.000 0.466 299 A N 0.866 123.642 122.820 -0.074 0.000 1.930 299 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 299 A C 2.032 179.548 177.584 -0.112 0.000 1.175 299 A CA 1.462 53.435 52.037 -0.107 0.000 0.627 299 A CB -0.407 18.510 19.000 -0.139 0.000 0.815 299 A HN 0.209 nan 8.150 nan 0.000 0.443 300 E N -0.047 120.102 120.200 -0.086 0.000 2.152 300 E HA -0.062 4.287 4.350 -0.002 0.000 0.192 300 E C 1.740 178.315 176.600 -0.042 0.000 0.983 300 E CA 0.847 57.212 56.400 -0.060 0.000 0.818 300 E CB -0.229 29.456 29.700 -0.026 0.000 0.758 300 E HN 0.689 nan 8.360 nan 0.000 0.467 301 L N 0.151 121.349 121.223 -0.042 0.000 2.362 301 L HA -0.074 4.265 4.340 -0.002 0.000 0.219 301 L C 2.184 179.027 176.870 -0.044 0.000 1.134 301 L CA 0.847 55.666 54.840 -0.036 0.000 0.807 301 L CB -0.270 41.769 42.059 -0.034 0.000 0.927 301 L HN 0.099 nan 8.230 nan 0.000 0.447 302 E N 0.587 120.752 120.200 -0.059 0.000 2.060 302 E HA -0.081 4.268 4.350 -0.002 0.000 0.189 302 E C 2.387 178.949 176.600 -0.062 0.000 0.974 302 E CA 0.448 56.809 56.400 -0.066 0.000 0.808 302 E CB 0.140 29.790 29.700 -0.083 0.000 0.768 302 E HN 0.347 nan 8.360 nan 0.000 0.453 303 L N 0.572 121.755 121.223 -0.065 0.000 2.012 303 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 303 L C 2.604 179.464 176.870 -0.017 0.000 1.073 303 L CA 1.544 56.361 54.840 -0.039 0.000 0.748 303 L CB -0.938 41.110 42.059 -0.018 0.000 0.891 303 L HN 0.222 nan 8.230 nan 0.000 0.431 304 A N -0.589 122.221 122.820 -0.016 0.000 1.877 304 A HA -0.207 4.112 4.320 -0.002 0.000 0.216 304 A C 2.255 179.822 177.584 -0.028 0.000 1.186 304 A CA 1.418 53.447 52.037 -0.012 0.000 0.620 304 A CB -0.515 18.479 19.000 -0.009 0.000 0.822 304 A HN 0.367 nan 8.150 nan 0.000 0.443 305 E N 0.025 120.203 120.200 -0.037 0.000 2.085 305 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 305 E C 1.861 178.426 176.600 -0.058 0.000 0.994 305 E CA 1.719 58.091 56.400 -0.047 0.000 0.801 305 E CB -0.254 29.417 29.700 -0.048 0.000 0.743 305 E HN 0.773 nan 8.360 nan 0.000 0.453 306 N N -0.077 118.589 118.700 -0.055 0.000 2.092 306 N HA -0.085 4.654 4.740 -0.002 0.000 0.189 306 N C 2.001 177.478 175.510 -0.056 0.000 1.040 306 N CA 0.673 53.686 53.050 -0.062 0.000 0.845 306 N CB -0.110 38.347 38.487 -0.051 0.000 1.017 306 N HN -0.017 nan 8.380 nan 0.000 0.426 307 R N 1.168 121.653 120.500 -0.025 0.000 2.133 307 R HA -0.236 4.103 4.340 -0.002 0.000 0.245 307 R C 2.136 178.418 176.300 -0.029 0.000 1.137 307 R CA 1.651 57.747 56.100 -0.005 0.000 0.947 307 R CB -0.236 30.074 30.300 0.016 0.000 0.865 307 R HN 0.388 nan 8.270 nan 0.000 0.437 308 E N 0.580 120.756 120.200 -0.039 0.000 2.058 308 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 308 E C 2.047 178.591 176.600 -0.093 0.000 0.997 308 E CA 1.514 57.883 56.400 -0.052 0.000 0.801 308 E CB -0.172 29.500 29.700 -0.047 0.000 0.746 308 E HN 0.369 nan 8.360 nan 0.000 0.450 309 I N 0.953 121.450 120.570 -0.121 0.000 2.248 309 I HA -0.315 3.854 4.170 -0.002 0.000 0.248 309 I C 2.228 178.145 176.117 -0.333 0.000 1.107 309 I CA 0.677 61.855 61.300 -0.204 0.000 1.373 309 I CB -0.147 37.736 38.000 -0.195 0.000 1.055 309 I HN 0.233 nan 8.210 nan 0.000 0.418 310 L N 0.913 121.990 121.223 -0.244 0.000 2.141 310 L HA -0.182 4.157 4.340 -0.002 0.000 0.209 310 L C 2.509 179.304 176.870 -0.126 0.000 1.094 310 L CA 1.755 56.462 54.840 -0.221 0.000 0.763 310 L CB -1.484 40.579 42.059 0.006 0.000 0.908 310 L HN 0.427 nan 8.230 nan 0.000 0.437 311 K N -0.558 119.793 120.400 -0.081 0.000 2.097 311 K HA -0.114 4.205 4.320 -0.002 0.000 0.206 311 K C 0.308 176.880 176.600 -0.047 0.000 1.049 311 K CA 0.702 56.971 56.287 -0.031 0.000 0.933 311 K CB -0.068 32.419 32.500 -0.021 0.000 0.717 311 K HN 0.114 nan 8.250 nan 0.000 0.442 312 E N 2.183 122.314 120.200 -0.115 0.000 2.283 312 E HA 0.281 4.630 4.350 -0.002 0.000 0.278 312 E C -2.113 174.406 176.600 -0.135 0.000 1.027 312 E CA -2.813 53.524 56.400 -0.106 0.000 0.843 312 E CB 0.906 30.535 29.700 -0.117 0.000 1.062 312 E HN 0.049 nan 8.360 nan 0.000 0.401 313 P HA -0.174 nan 4.420 nan 0.000 0.279 313 P C 0.978 178.337 177.300 0.099 0.000 1.441 313 P CA 0.182 63.322 63.100 0.068 0.000 1.085 313 P CB 0.402 32.137 31.700 0.058 0.000 1.000 314 V N -3.377 116.653 119.914 0.194 0.000 2.426 314 V HA 0.012 4.131 4.120 -0.002 0.000 0.242 314 V C 0.481 176.684 176.094 0.182 0.000 1.036 314 V CA 1.461 63.911 62.300 0.249 0.000 1.044 314 V CB -1.477 30.465 31.823 0.198 0.000 0.688 314 V HN 0.701 nan 8.190 nan 0.000 0.462 315 H N 0.277 119.332 119.070 -0.025 0.000 4.335 315 H HA 0.121 4.676 4.556 -0.002 0.000 0.315 315 H C 0.696 175.971 175.328 -0.088 0.000 0.749 315 H CA 0.407 56.426 56.048 -0.048 0.000 0.894 315 H CB -1.185 28.570 29.762 -0.011 0.000 1.190 315 H HN 1.087 nan 8.280 nan 0.000 0.331 316 G N 2.257 110.926 108.800 -0.219 0.000 2.159 316 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.227 316 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.227 316 G C -0.158 174.523 174.900 -0.364 0.000 0.986 316 G CA 0.060 44.992 45.100 -0.281 0.000 0.651 316 G HN 1.163 nan 8.290 nan 0.000 0.523 317 V N 1.174 120.742 119.914 -0.577 0.000 2.313 317 V HA 0.643 4.762 4.120 -0.002 0.000 0.278 317 V C -0.408 175.316 176.094 -0.617 0.000 1.017 317 V CA -0.879 61.172 62.300 -0.415 0.000 0.823 317 V CB 0.269 32.004 31.823 -0.146 0.000 1.010 317 V HN 0.274 nan 8.190 nan 0.000 0.443 318 Y N 2.909 123.272 120.300 0.105 0.000 2.409 318 Y HA 0.481 5.030 4.550 -0.002 0.000 0.343 318 Y C -0.097 175.885 175.900 0.137 0.000 0.973 318 Y CA -1.218 56.964 58.100 0.136 0.000 1.064 318 Y CB 1.568 40.089 38.460 0.100 0.000 1.207 318 Y HN 0.637 nan 8.280 nan 0.000 0.452 319 Y N 3.404 123.840 120.300 0.228 0.000 2.721 319 Y HA 0.003 4.552 4.550 -0.002 0.000 0.329 319 Y C -0.083 175.860 175.900 0.072 0.000 1.211 319 Y CA -0.240 57.914 58.100 0.091 0.000 1.512 319 Y CB 0.274 38.835 38.460 0.169 0.000 1.249 319 Y HN 0.570 nan 8.280 nan 0.000 0.549 320 D N 8.970 129.031 120.400 -0.564 0.000 2.443 320 D HA 0.281 4.919 4.640 -0.002 0.000 0.221 320 D C -2.130 173.639 176.300 -0.885 0.000 1.097 320 D CA -2.650 51.035 54.000 -0.524 0.000 0.865 320 D CB 1.646 42.301 40.800 -0.241 0.000 1.034 320 D HN 0.326 nan 8.370 nan 0.000 0.511 321 P HA -0.164 nan 4.420 nan 0.000 0.219 321 P C 1.136 178.292 177.300 -0.240 0.000 1.144 321 P CA 1.135 63.925 63.100 -0.516 0.000 0.806 321 P CB 0.227 31.830 31.700 -0.162 0.000 0.771 322 S N -3.033 112.534 115.700 -0.221 0.000 2.503 322 S HA 0.100 4.569 4.470 -0.002 0.000 0.217 322 S C 0.850 175.383 174.600 -0.113 0.000 0.999 322 S CA 0.062 58.189 58.200 -0.123 0.000 0.914 322 S CB -0.347 62.795 63.200 -0.096 0.000 0.782 322 S HN -0.019 nan 8.310 nan 0.000 0.520 323 K N 1.698 122.001 120.400 -0.162 0.000 2.098 323 K HA 0.375 4.694 4.320 -0.002 0.000 0.258 323 K C -0.884 175.658 176.600 -0.096 0.000 0.973 323 K CA -0.672 55.544 56.287 -0.119 0.000 0.898 323 K CB 0.735 33.157 32.500 -0.129 0.000 1.057 323 K HN 0.129 nan 8.250 nan 0.000 0.447 324 D N 1.522 121.874 120.400 -0.079 0.000 2.362 324 D HA 0.109 4.748 4.640 -0.002 0.000 0.242 324 D C -0.382 175.827 176.300 -0.152 0.000 1.132 324 D CA 0.126 54.071 54.000 -0.092 0.000 0.907 324 D CB 0.644 41.393 40.800 -0.085 0.000 1.195 324 D HN 0.231 nan 8.370 nan 0.000 0.429 325 L N 2.100 123.193 121.223 -0.216 0.000 2.295 325 L HA 0.420 4.759 4.340 -0.002 0.000 0.285 325 L C -0.215 176.385 176.870 -0.450 0.000 1.035 325 L CA -0.570 54.053 54.840 -0.362 0.000 0.806 325 L CB 1.035 42.824 42.059 -0.450 0.000 1.214 325 L HN 0.173 nan 8.230 nan 0.000 0.426 326 I N 2.869 123.071 120.570 -0.612 0.000 2.493 326 I HA 0.697 4.866 4.170 -0.002 0.000 0.298 326 I C -0.124 175.439 176.117 -0.923 0.000 0.998 326 I CA -0.314 60.515 61.300 -0.784 0.000 1.137 326 I CB 2.025 39.540 38.000 -0.808 0.000 1.310 326 I HN 0.577 nan 8.210 nan 0.000 0.445 327 A N 4.857 127.195 122.820 -0.805 0.000 2.353 327 A HA 0.710 5.029 4.320 -0.002 0.000 0.299 327 A C -0.829 176.519 177.584 -0.393 0.000 1.089 327 A CA -0.528 51.116 52.037 -0.654 0.000 0.736 327 A CB 0.875 19.281 19.000 -0.991 0.000 1.195 327 A HN 0.720 nan 8.150 nan 0.000 0.447 328 E N 1.573 121.683 120.200 -0.150 0.000 2.207 328 E HA 0.656 5.005 4.350 -0.002 0.000 0.270 328 E C -1.132 175.525 176.600 0.095 0.000 0.927 328 E CA -0.536 55.864 56.400 0.000 0.000 0.799 328 E CB 2.262 32.011 29.700 0.081 0.000 1.172 328 E HN 0.630 nan 8.360 nan 0.000 0.404 329 I N 2.072 122.721 120.570 0.131 0.000 2.545 329 I HA 0.255 4.424 4.170 -0.002 0.000 0.292 329 I C -0.909 175.335 176.117 0.212 0.000 1.040 329 I CA -0.898 60.534 61.300 0.220 0.000 1.068 329 I CB 2.007 40.138 38.000 0.219 0.000 1.251 329 I HN 0.341 nan 8.210 nan 0.000 0.424 330 Q N 4.482 124.422 119.800 0.233 0.000 2.340 330 Q HA 0.322 4.661 4.340 -0.002 0.000 0.268 330 Q C -0.636 175.420 176.000 0.092 0.000 1.031 330 Q CA -0.753 55.136 55.803 0.143 0.000 0.804 330 Q CB 2.541 31.333 28.738 0.090 0.000 1.286 330 Q HN 0.321 nan 8.270 nan 0.000 0.448 331 K N 2.605 122.947 120.400 -0.095 0.000 2.315 331 K HA 0.030 4.349 4.320 -0.002 0.000 0.291 331 K C 0.004 176.339 176.600 -0.442 0.000 1.074 331 K CA 0.129 56.031 56.287 -0.641 0.000 0.936 331 K CB 0.618 32.737 32.500 -0.635 0.000 1.049 331 K HN 0.628 nan 8.250 nan 0.000 0.471 332 Q N 2.437 121.966 119.800 -0.453 0.000 2.354 332 Q HA 0.119 4.458 4.340 -0.002 0.000 0.203 332 Q C 0.721 176.576 176.000 -0.242 0.000 0.933 332 Q CA 0.763 56.418 55.803 -0.247 0.000 0.901 332 Q CB 0.678 29.336 28.738 -0.133 0.000 1.007 332 Q HN 0.973 nan 8.270 nan 0.000 0.495 333 G N 0.583 109.181 108.800 -0.337 0.000 2.497 333 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.686 333 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.686 333 G C -0.945 173.859 174.900 -0.160 0.000 1.288 333 G CA -0.439 44.528 45.100 -0.221 0.000 0.899 333 G HN 0.124 nan 8.290 nan 0.000 0.608 334 Q N -1.674 118.070 119.800 -0.093 0.000 2.437 334 Q HA -0.017 4.321 4.340 -0.002 0.000 0.274 334 Q C 1.864 177.857 176.000 -0.011 0.000 1.165 334 Q CA 2.913 58.691 55.803 -0.042 0.000 0.925 334 Q CB -1.647 27.070 28.738 -0.035 0.000 1.327 334 Q HN 2.825 nan 8.270 nan 0.000 0.505 335 G N -1.586 107.220 108.800 0.010 0.000 2.143 335 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.249 335 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.249 335 G C -0.202 174.817 174.900 0.198 0.000 0.981 335 G CA 0.271 45.465 45.100 0.157 0.000 0.665 335 G HN 0.409 nan 8.290 nan 0.000 0.528 336 Q N -1.319 118.465 119.800 -0.026 0.000 2.312 336 Q HA 0.707 5.046 4.340 -0.002 0.000 0.263 336 Q C -0.819 175.074 176.000 -0.178 0.000 0.995 336 Q CA -0.615 55.208 55.803 0.034 0.000 0.853 336 Q CB 1.423 30.159 28.738 -0.002 0.000 1.300 336 Q HN 0.389 nan 8.270 nan 0.000 0.448 337 W N 0.764 122.174 121.300 0.184 0.000 2.998 337 W HA 0.501 5.160 4.660 -0.002 0.000 0.335 337 W C -0.578 176.076 176.519 0.225 0.000 1.110 337 W CA -0.647 56.818 57.345 0.201 0.000 1.230 337 W CB 1.738 31.347 29.460 0.249 0.000 1.405 337 W HN 0.554 nan 8.180 nan 0.000 0.493 338 T N -0.261 114.507 114.554 0.356 0.000 2.940 338 T HA 0.874 5.223 4.350 -0.002 0.000 0.288 338 T C -1.096 173.760 174.700 0.260 0.000 1.033 338 T CA -0.677 61.555 62.100 0.219 0.000 1.033 338 T CB 2.061 70.993 68.868 0.106 0.000 1.079 338 T HN 0.566 nan 8.240 nan 0.000 0.496 339 Y N -1.231 119.085 120.300 0.027 0.000 2.677 339 Y HA 0.727 5.276 4.550 -0.002 0.000 0.334 339 Y C -2.031 173.818 175.900 -0.086 0.000 1.196 339 Y CA -1.447 56.641 58.100 -0.020 0.000 1.059 339 Y CB 1.200 39.689 38.460 0.048 0.000 1.315 339 Y HN 0.694 nan 8.280 nan 0.000 0.455 340 Q N 2.069 121.918 119.800 0.082 0.000 2.295 340 Q HA 0.646 4.985 4.340 -0.002 0.000 0.268 340 Q C -1.614 174.422 176.000 0.060 0.000 1.010 340 Q CA -0.556 55.256 55.803 0.016 0.000 0.856 340 Q CB 3.152 31.856 28.738 -0.058 0.000 1.349 340 Q HN 0.716 nan 8.270 nan 0.000 0.412 341 I N 3.328 123.929 120.570 0.051 0.000 2.377 341 I HA 0.659 4.828 4.170 -0.002 0.000 0.293 341 I C -0.768 175.294 176.117 -0.092 0.000 0.987 341 I CA -1.038 60.173 61.300 -0.149 0.000 1.185 341 I CB 0.680 38.652 38.000 -0.046 0.000 1.341 341 I HN 0.736 nan 8.210 nan 0.000 0.455 342 Y N 2.814 123.003 120.300 -0.185 0.000 2.725 342 Y HA 0.433 4.982 4.550 -0.002 0.000 0.333 342 Y C -0.328 175.458 175.900 -0.189 0.000 1.242 342 Y CA -0.869 57.139 58.100 -0.155 0.000 1.059 342 Y CB 1.436 39.839 38.460 -0.095 0.000 1.306 342 Y HN 0.403 nan 8.280 nan 0.000 0.454 343 Q N -0.485 119.427 119.800 0.187 0.000 2.404 343 Q HA 0.255 4.594 4.340 -0.002 0.000 0.262 343 Q C -0.734 175.360 176.000 0.156 0.000 0.846 343 Q CA 0.145 55.989 55.803 0.068 0.000 0.978 343 Q CB 1.002 29.722 28.738 -0.031 0.000 1.156 343 Q HN 0.567 nan 8.270 nan 0.000 0.548 344 E N 1.038 121.318 120.200 0.134 0.000 2.222 344 E HA 0.369 4.718 4.350 -0.002 0.000 0.267 344 E C -2.638 173.831 176.600 -0.219 0.000 0.884 344 E CA -2.385 54.013 56.400 -0.005 0.000 0.764 344 E CB 1.757 31.444 29.700 -0.022 0.000 1.169 344 E HN -0.066 nan 8.360 nan 0.000 0.413 345 P HA 0.076 nan 4.420 nan 0.000 0.268 345 P C -0.156 176.827 177.300 -0.527 0.000 1.204 345 P CA 0.367 62.949 63.100 -0.863 0.000 0.768 345 P CB 0.051 31.313 31.700 -0.731 0.000 0.842 346 F N -0.605 119.113 119.950 -0.385 0.000 2.825 346 F HA -0.275 4.251 4.527 -0.002 0.000 0.358 346 F C 0.713 176.404 175.800 -0.181 0.000 0.639 346 F CA 0.612 58.492 58.000 -0.199 0.000 1.153 346 F CB -1.399 37.497 39.000 -0.174 0.000 1.610 346 F HN 0.322 nan 8.300 nan 0.000 0.305 347 K N 1.303 121.684 120.400 -0.031 0.000 2.778 347 K HA 0.207 4.526 4.320 -0.002 0.000 0.238 347 K C -0.286 176.350 176.600 0.060 0.000 1.233 347 K CA -0.314 55.973 56.287 0.001 0.000 1.195 347 K CB 0.105 32.598 32.500 -0.012 0.000 1.743 347 K HN 0.038 nan 8.250 nan 0.000 0.418 348 N N 1.728 120.479 118.700 0.085 0.000 2.452 348 N HA -0.031 4.708 4.740 -0.002 0.000 0.266 348 N C 0.613 176.203 175.510 0.133 0.000 1.209 348 N CA -0.038 53.100 53.050 0.146 0.000 0.929 348 N CB 0.767 39.334 38.487 0.134 0.000 1.063 348 N HN 0.145 nan 8.380 nan 0.000 0.472 349 L N 1.722 123.033 121.223 0.147 0.000 2.270 349 L HA 0.187 4.526 4.340 -0.002 0.000 0.210 349 L C 0.763 177.807 176.870 0.290 0.000 1.104 349 L CA 1.297 56.266 54.840 0.215 0.000 0.804 349 L CB -0.806 41.353 42.059 0.166 0.000 0.937 349 L HN 0.604 nan 8.230 nan 0.000 0.450 350 K N -1.136 119.404 120.400 0.234 0.000 2.589 350 K HA 0.366 4.685 4.320 -0.002 0.000 0.265 350 K C -1.036 175.624 176.600 0.100 0.000 0.935 350 K CA -0.224 56.189 56.287 0.210 0.000 0.850 350 K CB 1.572 34.264 32.500 0.320 0.000 1.372 350 K HN 0.007 nan 8.250 nan 0.000 0.420 351 T N -0.490 114.066 114.554 0.003 0.000 2.887 351 T HA 0.962 5.311 4.350 -0.002 0.000 0.292 351 T C 0.100 174.576 174.700 -0.373 0.000 1.087 351 T CA -0.210 61.772 62.100 -0.198 0.000 1.009 351 T CB 2.046 70.868 68.868 -0.077 0.000 1.203 351 T HN 0.838 nan 8.240 nan 0.000 0.518 352 G N 0.191 108.553 108.800 -0.731 0.000 2.325 352 G HA2 0.578 4.537 3.960 -0.002 0.000 0.295 352 G HA3 0.578 4.537 3.960 -0.002 0.000 0.295 352 G C -2.030 172.540 174.900 -0.550 0.000 1.274 352 G CA -0.552 44.173 45.100 -0.625 0.000 0.857 352 G HN 1.066 nan 8.290 nan 0.000 0.499 353 K N -1.832 118.530 120.400 -0.063 0.000 2.522 353 K HA 0.770 5.089 4.320 -0.002 0.000 0.275 353 K C -2.054 174.820 176.600 0.456 0.000 1.006 353 K CA -1.127 55.297 56.287 0.229 0.000 0.890 353 K CB 2.550 35.140 32.500 0.150 0.000 1.475 353 K HN 0.980 nan 8.250 nan 0.000 0.441 354 Y N 0.415 120.918 120.300 0.338 0.000 2.457 354 Y HA 0.689 5.238 4.550 -0.002 0.000 0.343 354 Y C -1.947 174.117 175.900 0.273 0.000 0.994 354 Y CA -0.475 57.778 58.100 0.255 0.000 1.031 354 Y CB 2.357 40.926 38.460 0.181 0.000 1.246 354 Y HN 0.962 nan 8.280 nan 0.000 0.449 355 A N 6.463 128.941 122.820 -0.570 0.000 2.414 355 A HA 0.695 5.014 4.320 -0.002 0.000 0.306 355 A C -0.809 176.447 177.584 -0.548 0.000 1.054 355 A CA -1.129 50.695 52.037 -0.355 0.000 0.724 355 A CB 1.164 20.100 19.000 -0.107 0.000 1.267 355 A HN 1.011 nan 8.150 nan 0.000 0.418 362 T N 1.930 116.466 114.554 -0.031 0.000 3.160 362 T HA 0.193 4.542 4.350 -0.002 0.000 0.344 362 T C 0.251 174.936 174.700 -0.025 0.000 0.981 362 T CA -0.790 61.273 62.100 -0.061 0.000 1.170 362 T CB 0.543 69.372 68.868 -0.065 0.000 1.016 362 T HN 0.708 nan 8.240 nan 0.000 0.492 363 N N 1.316 119.978 118.700 -0.064 0.000 2.263 363 N HA 0.139 4.878 4.740 -0.002 0.000 0.239 363 N C 0.554 176.056 175.510 -0.013 0.000 1.317 363 N CA -0.441 52.580 53.050 -0.048 0.000 0.909 363 N CB 0.503 38.924 38.487 -0.110 0.000 1.171 363 N HN 0.118 nan 8.380 nan 0.000 0.492 364 D N -0.649 119.790 120.400 0.065 0.000 2.104 364 D HA -0.134 4.505 4.640 -0.002 0.000 0.194 364 D C 1.874 178.227 176.300 0.089 0.000 0.994 364 D CA 1.119 55.256 54.000 0.228 0.000 0.830 364 D CB -0.460 40.495 40.800 0.257 0.000 0.959 364 D HN 0.342 nan 8.370 nan 0.000 0.452 365 V N 0.861 120.762 119.914 -0.022 0.000 2.343 365 V HA -0.253 3.866 4.120 -0.002 0.000 0.247 365 V C 2.429 178.346 176.094 -0.294 0.000 1.051 365 V CA 1.786 64.060 62.300 -0.044 0.000 1.036 365 V CB -0.477 31.361 31.823 0.025 0.000 0.654 365 V HN 0.158 nan 8.190 nan 0.000 0.451 366 K N 0.166 120.176 120.400 -0.650 0.000 2.032 366 K HA -0.255 4.064 4.320 -0.002 0.000 0.209 366 K C 2.218 178.568 176.600 -0.417 0.000 1.048 366 K CA 1.946 57.668 56.287 -0.941 0.000 0.927 366 K CB -0.261 31.717 32.500 -0.870 0.000 0.712 366 K HN 0.537 nan 8.250 nan 0.000 0.441 367 Q N 0.002 119.628 119.800 -0.289 0.000 2.050 367 Q HA -0.165 4.174 4.340 -0.002 0.000 0.202 367 Q C 2.207 177.766 176.000 -0.736 0.000 0.980 367 Q CA 1.514 57.147 55.803 -0.282 0.000 0.840 367 Q CB -0.237 28.507 28.738 0.011 0.000 0.898 367 Q HN 0.319 nan 8.270 nan 0.000 0.424 368 L N 0.563 121.306 121.223 -0.800 0.000 2.083 368 L HA -0.134 4.204 4.340 -0.002 0.000 0.209 368 L C 2.156 178.782 176.870 -0.406 0.000 1.083 368 L CA 1.871 56.174 54.840 -0.894 0.000 0.752 368 L CB -0.791 40.919 42.059 -0.582 0.000 0.899 368 L HN 0.079 nan 8.230 nan 0.000 0.433 369 T N -0.018 114.472 114.554 -0.108 0.000 2.652 369 T HA -0.192 4.157 4.350 -0.002 0.000 0.267 369 T C 1.616 176.229 174.700 -0.145 0.000 1.039 369 T CA 1.935 64.104 62.100 0.115 0.000 1.153 369 T CB -0.204 68.748 68.868 0.140 0.000 0.863 369 T HN 0.559 nan 8.240 nan 0.000 0.428 370 E N 1.191 121.200 120.200 -0.317 0.000 2.153 370 E HA -0.069 4.280 4.350 -0.002 0.000 0.194 370 E C 2.513 178.713 176.600 -0.668 0.000 0.988 370 E CA 0.947 57.106 56.400 -0.402 0.000 0.811 370 E CB -0.234 29.298 29.700 -0.281 0.000 0.746 370 E HN 0.498 nan 8.360 nan 0.000 0.466 371 A N 1.533 123.739 122.820 -1.024 0.000 1.877 371 A HA -0.135 4.184 4.320 -0.002 0.000 0.216 371 A C 2.584 179.844 177.584 -0.540 0.000 1.186 371 A CA 1.185 52.635 52.037 -0.978 0.000 0.620 371 A CB -0.815 17.631 19.000 -0.924 0.000 0.822 371 A HN 0.127 nan 8.150 nan 0.000 0.443 372 V N -0.129 119.495 119.914 -0.482 0.000 2.380 372 V HA -0.345 3.774 4.120 -0.002 0.000 0.251 372 V C 2.640 178.558 176.094 -0.293 0.000 1.063 372 V CA 2.453 64.421 62.300 -0.553 0.000 1.055 372 V CB -0.797 30.760 31.823 -0.443 0.000 0.657 372 V HN 0.666 nan 8.190 nan 0.000 0.455 373 Q N -0.631 119.060 119.800 -0.182 0.000 2.163 373 Q HA -0.140 4.199 4.340 -0.002 0.000 0.198 373 Q C 2.330 178.380 176.000 0.083 0.000 0.954 373 Q CA 1.312 57.127 55.803 0.021 0.000 0.851 373 Q CB -0.150 28.410 28.738 -0.297 0.000 0.928 373 Q HN 0.641 nan 8.270 nan 0.000 0.459 374 K N 1.332 121.690 120.400 -0.070 0.000 1.991 374 K HA -0.202 4.117 4.320 -0.002 0.000 0.212 374 K C 1.909 178.440 176.600 -0.114 0.000 1.049 374 K CA 1.690 57.954 56.287 -0.039 0.000 0.932 374 K CB -0.263 32.203 32.500 -0.056 0.000 0.717 374 K HN 0.126 nan 8.250 nan 0.000 0.441 375 I N 1.169 121.603 120.570 -0.226 0.000 2.194 375 I HA -0.286 3.883 4.170 -0.002 0.000 0.246 375 I C 2.345 178.413 176.117 -0.081 0.000 1.093 375 I CA 1.677 62.820 61.300 -0.263 0.000 1.355 375 I CB -0.732 37.076 38.000 -0.319 0.000 1.046 375 I HN 0.320 nan 8.210 nan 0.000 0.413 376 T N -0.094 114.478 114.554 0.032 0.000 2.684 376 T HA -0.218 4.131 4.350 -0.002 0.000 0.267 376 T C 2.062 176.622 174.700 -0.234 0.000 1.036 376 T CA 2.276 64.321 62.100 -0.091 0.000 1.148 376 T CB -0.500 68.244 68.868 -0.207 0.000 0.863 376 T HN 0.599 nan 8.240 nan 0.000 0.436 377 T N 1.223 115.754 114.554 -0.037 0.000 2.867 377 T HA -0.089 4.260 4.350 -0.002 0.000 0.268 377 T C 1.729 176.394 174.700 -0.059 0.000 1.057 377 T CA 1.288 63.425 62.100 0.061 0.000 1.136 377 T CB -0.326 68.777 68.868 0.392 0.000 0.874 377 T HN 0.509 nan 8.240 nan 0.000 0.466 378 E N 1.069 121.144 120.200 -0.207 0.000 2.051 378 E HA -0.112 4.237 4.350 -0.002 0.000 0.192 378 E C 2.503 178.938 176.600 -0.275 0.000 0.991 378 E CA 1.328 57.454 56.400 -0.457 0.000 0.799 378 E CB -0.396 28.821 29.700 -0.805 0.000 0.748 378 E HN 0.617 nan 8.360 nan 0.000 0.449 379 S N 0.961 116.557 115.700 -0.174 0.000 2.365 379 S HA -0.195 4.274 4.470 -0.002 0.000 0.225 379 S C 2.061 176.562 174.600 -0.165 0.000 1.039 379 S CA 1.093 59.294 58.200 0.002 0.000 1.033 379 S CB -0.234 62.974 63.200 0.013 0.000 0.887 379 S HN 0.162 nan 8.310 nan 0.000 0.447 380 I N 0.835 121.197 120.570 -0.347 0.000 2.179 380 I HA -0.112 4.057 4.170 -0.002 0.000 0.242 380 I C 2.451 178.313 176.117 -0.425 0.000 1.088 380 I CA 0.956 61.934 61.300 -0.536 0.000 1.357 380 I CB -0.421 37.168 38.000 -0.686 0.000 1.051 380 I HN 0.181 nan 8.210 nan 0.000 0.409 381 V N 0.842 120.580 119.914 -0.295 0.000 2.287 381 V HA -0.304 3.815 4.120 -0.002 0.000 0.248 381 V C 2.243 178.275 176.094 -0.104 0.000 1.053 381 V CA 2.148 64.362 62.300 -0.143 0.000 1.027 381 V CB -0.372 31.535 31.823 0.141 0.000 0.646 381 V HN 0.306 nan 8.190 nan 0.000 0.447 382 I N -1.679 118.697 120.570 -0.323 0.000 2.162 382 I HA -0.177 3.992 4.170 -0.002 0.000 0.238 382 I C 2.154 177.783 176.117 -0.814 0.000 1.076 382 I CA 1.679 62.582 61.300 -0.662 0.000 1.353 382 I CB -0.326 36.821 38.000 -1.422 0.000 1.063 382 I HN 0.344 nan 8.210 nan 0.000 0.408 383 W N -0.043 120.927 121.300 -0.551 0.000 3.107 383 W HA 0.382 5.040 4.660 -0.002 0.000 0.293 383 W C 1.450 177.410 176.519 -0.931 0.000 1.239 383 W CA 0.694 57.557 57.345 -0.803 0.000 1.653 383 W CB -0.355 28.542 29.460 -0.939 0.000 1.068 383 W HN 0.361 nan 8.180 nan 0.000 0.615 384 G N 2.297 110.664 108.800 -0.722 0.000 2.136 384 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.242 384 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.242 384 G C 0.089 174.822 174.900 -0.277 0.000 0.989 384 G CA 0.742 45.562 45.100 -0.466 0.000 0.682 384 G HN 0.364 nan 8.290 nan 0.000 0.522 385 K N -1.247 118.950 120.400 -0.338 0.000 2.556 385 K HA 0.713 5.032 4.320 -0.002 0.000 0.274 385 K C -0.333 176.068 176.600 -0.331 0.000 0.966 385 K CA -0.402 55.727 56.287 -0.264 0.000 0.865 385 K CB 1.052 33.548 32.500 -0.006 0.000 1.444 385 K HN 0.476 nan 8.250 nan 0.000 0.433 386 T N -0.532 113.851 114.554 -0.286 0.000 2.909 386 T HA 0.492 4.840 4.350 -0.002 0.000 0.286 386 T C -2.216 172.360 174.700 -0.206 0.000 1.002 386 T CA -1.671 60.267 62.100 -0.269 0.000 1.074 386 T CB 0.980 69.682 68.868 -0.278 0.000 0.984 386 T HN 0.470 nan 8.240 nan 0.000 0.495 387 P HA 0.327 nan 4.420 nan 0.000 0.276 387 P C -0.914 176.142 177.300 -0.408 0.000 1.244 387 P CA -0.749 62.088 63.100 -0.437 0.000 0.801 387 P CB 0.700 31.982 31.700 -0.698 0.000 1.006 388 K N 2.007 122.171 120.400 -0.393 0.000 2.248 388 K HA 0.352 4.671 4.320 -0.002 0.000 0.281 388 K C -1.140 175.229 176.600 -0.386 0.000 1.054 388 K CA -0.248 55.884 56.287 -0.258 0.000 0.903 388 K CB -0.277 32.112 32.500 -0.185 0.000 1.077 388 K HN 0.153 nan 8.250 nan 0.000 0.474 389 F N 3.255 123.107 119.950 -0.164 0.000 2.396 389 F HA 0.291 4.818 4.527 -0.002 0.000 0.343 389 F C 0.577 176.238 175.800 -0.231 0.000 1.104 389 F CA -0.132 57.755 58.000 -0.189 0.000 1.161 389 F CB 1.324 40.228 39.000 -0.160 0.000 1.146 389 F HN 0.341 nan 8.300 nan 0.000 0.522 390 K N 5.344 125.692 120.400 -0.087 0.000 2.414 390 K HA 0.411 4.730 4.320 -0.002 0.000 0.251 390 K C -1.193 175.339 176.600 -0.114 0.000 1.037 390 K CA -0.333 55.885 56.287 -0.116 0.000 0.980 390 K CB 0.785 33.243 32.500 -0.069 0.000 1.280 390 K HN 0.495 nan 8.250 nan 0.000 0.451 391 L N 4.727 125.790 121.223 -0.265 0.000 2.276 391 L HA 0.328 4.667 4.340 -0.002 0.000 0.286 391 L C -1.829 174.982 176.870 -0.098 0.000 1.061 391 L CA -2.000 52.667 54.840 -0.289 0.000 0.807 391 L CB 0.827 42.451 42.059 -0.725 0.000 1.177 391 L HN 0.323 nan 8.230 nan 0.000 0.429 392 P HA 0.260 nan 4.420 nan 0.000 0.225 392 P C -0.536 176.833 177.300 0.115 0.000 1.813 392 P CA 0.390 63.539 63.100 0.082 0.000 1.013 392 P CB 0.526 32.301 31.700 0.125 0.000 1.961 393 I N -0.992 119.655 120.570 0.129 0.000 3.149 393 I HA 0.232 4.401 4.170 -0.002 0.000 0.310 393 I C -1.153 175.060 176.117 0.161 0.000 1.343 393 I CA -1.168 60.228 61.300 0.160 0.000 0.955 393 I CB 2.854 40.965 38.000 0.186 0.000 1.309 393 I HN -0.159 nan 8.210 nan 0.000 0.478 394 Q N 3.169 123.027 119.800 0.097 0.000 2.286 394 Q HA 0.122 4.461 4.340 -0.002 0.000 0.257 394 Q C 0.686 176.538 176.000 -0.246 0.000 0.941 394 Q CA -0.016 55.777 55.803 -0.017 0.000 0.912 394 Q CB 1.642 30.402 28.738 0.037 0.000 1.192 394 Q HN 0.559 nan 8.270 nan 0.000 0.410 395 K N 3.233 123.232 120.400 -0.669 0.000 2.089 395 K HA -0.294 4.025 4.320 -0.002 0.000 0.210 395 K C 0.843 177.160 176.600 -0.470 0.000 1.048 395 K CA 2.259 57.725 56.287 -1.368 0.000 0.926 395 K CB 0.219 32.117 32.500 -1.003 0.000 0.714 395 K HN 0.542 nan 8.250 nan 0.000 0.448 396 E N 0.276 120.383 120.200 -0.155 0.000 2.007 396 E HA -0.135 4.214 4.350 -0.002 0.000 0.194 396 E C 2.134 178.790 176.600 0.093 0.000 0.999 396 E CA 2.126 58.558 56.400 0.053 0.000 0.811 396 E CB -0.735 29.029 29.700 0.107 0.000 0.762 396 E HN 0.333 nan 8.360 nan 0.000 0.450 397 T N 0.854 115.499 114.554 0.151 0.000 2.597 397 T HA -0.245 4.104 4.350 -0.002 0.000 0.267 397 T C 1.341 176.245 174.700 0.341 0.000 1.053 397 T CA 1.623 63.904 62.100 0.302 0.000 1.165 397 T CB -0.572 68.455 68.868 0.264 0.000 0.863 397 T HN 0.398 nan 8.240 nan 0.000 0.427 398 W N 1.771 123.102 121.300 0.052 0.000 2.335 398 W HA -0.160 4.499 4.660 -0.001 0.000 0.311 398 W C 2.063 178.609 176.519 0.046 0.000 1.213 398 W CA 1.548 58.923 57.345 0.050 0.000 1.274 398 W CB -0.402 29.058 29.460 -0.000 0.000 1.148 398 W HN 0.399 nan 8.180 nan 0.000 0.498 399 E N -0.449 119.719 120.200 -0.052 0.000 2.038 399 E HA -0.287 4.062 4.350 -0.002 0.000 0.195 399 E C 2.275 178.412 176.600 -0.772 0.000 1.000 399 E CA 2.901 59.051 56.400 -0.418 0.000 0.803 399 E CB -0.587 28.721 29.700 -0.653 0.000 0.750 399 E HN 0.183 nan 8.360 nan 0.000 0.448 400 T N -1.648 112.533 114.554 -0.621 0.000 2.881 400 T HA -0.167 4.182 4.350 -0.002 0.000 0.270 400 T C 1.292 175.463 174.700 -0.882 0.000 1.068 400 T CA 1.443 63.139 62.100 -0.674 0.000 1.131 400 T CB -0.180 68.390 68.868 -0.498 0.000 0.871 400 T HN 0.332 nan 8.240 nan 0.000 0.479 401 W N 0.223 121.358 121.300 -0.275 0.000 2.630 401 W HA 0.283 4.942 4.660 -0.002 0.000 0.275 401 W C 2.322 178.637 176.519 -0.340 0.000 1.192 401 W CA -0.288 56.925 57.345 -0.220 0.000 1.410 401 W CB -0.499 28.959 29.460 -0.003 0.000 1.075 401 W HN 0.319 nan 8.180 nan 0.000 0.581 402 W N 1.427 122.413 121.300 -0.524 0.000 2.290 402 W HA -0.306 4.353 4.660 -0.001 0.000 0.311 402 W C 1.739 178.089 176.519 -0.281 0.000 1.238 402 W CA 2.263 59.223 57.345 -0.643 0.000 1.255 402 W CB -2.102 26.420 29.460 -1.563 0.000 1.145 402 W HN 0.018 nan 8.180 nan 0.000 0.506 403 T N -0.334 113.452 114.554 -1.280 0.000 3.077 403 T HA -0.188 4.161 4.350 -0.002 0.000 0.269 403 T C 1.460 175.895 174.700 -0.441 0.000 1.146 403 T CA 1.682 63.147 62.100 -1.060 0.000 1.091 403 T CB -0.308 67.717 68.868 -1.406 0.000 0.892 403 T HN 0.219 nan 8.240 nan 0.000 0.533 404 E N 0.218 120.159 120.200 -0.432 0.000 2.170 404 E HA 0.007 4.356 4.350 -0.002 0.000 0.191 404 E C 1.059 177.271 176.600 -0.646 0.000 0.981 404 E CA 0.952 57.016 56.400 -0.559 0.000 0.830 404 E CB -0.091 29.113 29.700 -0.827 0.000 0.775 404 E HN 0.808 nan 8.360 nan 0.000 0.470 405 Y N -1.681 118.633 120.300 0.024 0.000 2.442 405 Y HA 0.142 4.691 4.550 -0.002 0.000 0.250 405 Y C 1.034 176.957 175.900 0.037 0.000 1.113 405 Y CA -0.902 57.213 58.100 0.024 0.000 1.273 405 Y CB 0.083 38.553 38.460 0.016 0.000 1.138 405 Y HN 0.013 nan 8.280 nan 0.000 0.522 406 W N 4.119 125.434 121.300 0.024 0.000 2.223 406 W HA 0.062 4.721 4.660 -0.002 0.000 0.334 406 W C 0.012 176.502 176.519 -0.049 0.000 1.334 406 W CA 0.977 58.348 57.345 0.043 0.000 1.246 406 W CB 0.746 30.303 29.460 0.161 0.000 1.184 406 W HN 0.324 nan 8.180 nan 0.000 0.563 407 Q N 3.207 122.660 119.800 -0.579 0.000 2.036 407 Q HA 0.241 4.580 4.340 -0.002 0.000 0.208 407 Q C 0.165 175.826 176.000 -0.565 0.000 0.770 407 Q CA -0.305 55.253 55.803 -0.407 0.000 0.992 407 Q CB 0.883 29.416 28.738 -0.341 0.000 1.209 407 Q HN 0.336 nan 8.270 nan 0.000 0.445 408 A N 1.086 123.328 122.820 -0.963 0.000 2.264 408 A HA 0.426 4.744 4.320 -0.002 0.000 0.304 408 A C 1.155 178.480 177.584 -0.432 0.000 1.100 408 A CA 0.017 51.459 52.037 -0.993 0.000 0.839 408 A CB 0.528 18.263 19.000 -2.108 0.000 1.121 408 A HN 0.212 nan 8.150 nan 0.000 0.496 409 T N -2.004 112.265 114.554 -0.476 0.000 3.081 409 T HA 0.112 4.461 4.350 -0.002 0.000 0.255 409 T C 0.498 175.261 174.700 0.105 0.000 1.113 409 T CA 0.168 62.214 62.100 -0.090 0.000 1.082 409 T CB -0.334 68.505 68.868 -0.048 0.000 0.939 409 T HN 0.681 nan 8.240 nan 0.000 0.506 410 W N 0.878 122.387 121.300 0.349 0.000 2.578 410 W HA 0.772 5.432 4.660 -0.001 0.000 0.364 410 W C -1.157 175.641 176.519 0.465 0.000 1.144 410 W CA -1.801 55.748 57.345 0.340 0.000 1.242 410 W CB 0.671 30.333 29.460 0.338 0.000 1.382 410 W HN -0.102 nan 8.180 nan 0.000 0.625 411 I N 2.226 123.223 120.570 0.711 0.000 2.571 411 I HA 0.269 4.438 4.170 -0.002 0.000 0.289 411 I C -2.178 174.028 176.117 0.147 0.000 1.115 411 I CA -2.204 59.290 61.300 0.323 0.000 1.045 411 I CB 2.174 40.029 38.000 -0.242 0.000 1.238 411 I HN 0.016 nan 8.210 nan 0.000 0.424 412 P HA 0.323 nan 4.420 nan 0.000 0.282 412 P C -0.914 176.221 177.300 -0.276 0.000 1.287 412 P CA -0.474 62.641 63.100 0.024 0.000 0.792 412 P CB 0.974 32.831 31.700 0.263 0.000 1.163 413 E N -0.331 119.779 120.200 -0.151 0.000 2.227 413 E HA 0.368 4.717 4.350 -0.002 0.000 0.282 413 E C -1.063 175.460 176.600 -0.128 0.000 1.015 413 E CA -0.254 55.985 56.400 -0.268 0.000 0.823 413 E CB 0.344 29.959 29.700 -0.141 0.000 1.081 413 E HN 0.329 nan 8.360 nan 0.000 0.396 414 W N 3.001 124.205 121.300 -0.161 0.000 2.950 414 W HA 0.579 5.238 4.660 -0.002 0.000 0.340 414 W C -1.119 175.132 176.519 -0.447 0.000 1.139 414 W CA -1.125 56.019 57.345 -0.334 0.000 1.188 414 W CB 0.340 29.470 29.460 -0.550 0.000 1.426 414 W HN 0.442 nan 8.180 nan 0.000 0.531 415 E N 1.297 121.326 120.200 -0.286 0.000 2.356 415 E HA 0.595 4.944 4.350 -0.002 0.000 0.275 415 E C -1.897 174.320 176.600 -0.638 0.000 0.904 415 E CA -0.868 55.319 56.400 -0.354 0.000 0.757 415 E CB 1.939 31.586 29.700 -0.088 0.000 1.232 415 E HN 0.352 nan 8.360 nan 0.000 0.442 416 F N 1.237 121.178 119.950 -0.016 0.000 2.397 416 F HA 0.607 5.133 4.527 -0.002 0.000 0.331 416 F C 0.457 176.246 175.800 -0.018 0.000 1.090 416 F CA -0.595 57.370 58.000 -0.059 0.000 1.065 416 F CB 1.845 40.810 39.000 -0.057 0.000 1.184 416 F HN 0.464 nan 8.300 nan 0.000 0.499 417 V N -0.843 119.139 119.914 0.114 0.000 3.226 417 V HA 0.571 4.690 4.120 -0.002 0.000 0.304 417 V C -1.597 174.538 176.094 0.069 0.000 1.336 417 V CA -1.091 61.254 62.300 0.076 0.000 1.066 417 V CB 2.392 34.236 31.823 0.034 0.000 1.087 417 V HN 0.732 nan 8.190 nan 0.000 0.451 418 N N 1.311 120.042 118.700 0.051 0.000 2.479 418 N HA 0.375 5.114 4.740 -0.002 0.000 0.261 418 N C -0.487 175.035 175.510 0.020 0.000 0.979 418 N CA -0.356 52.716 53.050 0.037 0.000 0.930 418 N CB 1.767 40.272 38.487 0.030 0.000 1.172 418 N HN 0.899 nan 8.380 nan 0.000 0.499 419 T N 2.855 117.418 114.554 0.015 0.000 2.905 419 T HA 0.063 4.411 4.350 -0.002 0.000 0.299 419 T C -2.156 172.521 174.700 -0.038 0.000 1.024 419 T CA -0.176 61.922 62.100 -0.002 0.000 1.151 419 T CB 0.148 69.014 68.868 -0.003 0.000 0.987 419 T HN 0.199 nan 8.240 nan 0.000 0.535 420 P HA 0.198 nan 4.420 nan 0.000 0.274 420 P C -1.445 175.729 177.300 -0.211 0.000 1.470 420 P CA -1.564 61.476 63.100 -0.101 0.000 1.001 420 P CB 0.604 32.263 31.700 -0.068 0.000 1.332 421 P HA -0.307 nan 4.420 nan 0.000 0.237 421 P C 1.169 178.203 177.300 -0.443 0.000 1.091 421 P CA 1.945 64.892 63.100 -0.255 0.000 1.015 421 P CB -0.188 31.383 31.700 -0.214 0.000 0.745 422 L N -1.683 119.126 121.223 -0.691 0.000 2.141 422 L HA -0.095 4.244 4.340 -0.002 0.000 0.209 422 L C 2.862 178.785 176.870 -1.578 0.000 1.094 422 L CA 1.121 55.085 54.840 -1.459 0.000 0.763 422 L CB -1.131 39.695 42.059 -2.054 0.000 0.908 422 L HN -0.121 nan 8.230 nan 0.000 0.437 423 V N 0.564 119.993 119.914 -0.809 0.000 2.343 423 V HA -0.303 3.816 4.120 -0.002 0.000 0.247 423 V C 2.657 178.644 176.094 -0.179 0.000 1.051 423 V CA 2.096 64.195 62.300 -0.335 0.000 1.036 423 V CB -0.636 31.175 31.823 -0.019 0.000 0.654 423 V HN 0.467 nan 8.190 nan 0.000 0.451 424 K N 0.759 121.034 120.400 -0.208 0.000 2.057 424 K HA -0.180 4.139 4.320 -0.002 0.000 0.207 424 K C 2.122 178.659 176.600 -0.106 0.000 1.049 424 K CA 2.062 58.288 56.287 -0.101 0.000 0.931 424 K CB -0.223 32.203 32.500 -0.124 0.000 0.714 424 K HN 0.630 nan 8.250 nan 0.000 0.440 425 L N -2.701 118.378 121.223 -0.241 0.000 2.202 425 L HA 0.098 4.437 4.340 -0.002 0.000 0.205 425 L C 1.814 178.623 176.870 -0.101 0.000 1.083 425 L CA 0.123 54.869 54.840 -0.157 0.000 0.790 425 L CB -0.806 41.145 42.059 -0.179 0.000 0.942 425 L HN 0.088 nan 8.230 nan 0.000 0.452 426 W N 0.539 121.567 121.300 -0.455 0.000 2.387 426 W HA -0.140 4.519 4.660 -0.002 0.000 0.272 426 W C 2.016 178.097 176.519 -0.729 0.000 1.224 426 W CA 0.740 57.576 57.345 -0.848 0.000 1.210 426 W CB -0.858 27.413 29.460 -1.981 0.000 1.125 426 W HN 0.273 nan 8.180 nan 0.000 0.572 427 Y N -0.694 119.586 120.300 -0.035 0.000 2.458 427 Y HA 0.100 4.648 4.550 -0.002 0.000 0.254 427 Y C 1.798 177.741 175.900 0.070 0.000 1.120 427 Y CA -0.156 57.992 58.100 0.080 0.000 1.282 427 Y CB -0.775 37.734 38.460 0.082 0.000 1.109 427 Y HN -0.229 nan 8.280 nan 0.000 0.526 428 Q N 0.000 119.883 119.800 0.139 0.000 2.315 428 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 428 Q CA 0.000 55.860 55.803 0.094 0.000 1.022 428 Q CB 0.000 28.760 28.738 0.036 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481