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 2jk6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSRAYDLVVL GAGSGGLEAG WNAAVTHKKK VAVVDVQATH GPPLFAALGG DATA SEQUENCE TcVNVGcVPK KLMVTGAQYM DLIRESGGFG WEMDRESLCP NWKTLIAAKN DATA SEQUENCE KVVNSINESY KSMFADTEGL SFHMGFGALQ DAHTVVVRKS EDPHSDVLET DATA SEQUENCE LDTEYILIAT GSWPTRLGVP GDEFCITSNE AFYLEDAPKR MLCVGGGYIA DATA SEQUENCE VEFAGIFNGY KPCGGYVDLC YRGDLILRGF DTEVRKSLTK QLGANGIRVR DATA SEQUENCE TNLNPTKITK NEDGSNHVHF NDGTEEDYDQ VMLAIGRVPR SQALQLDKAG DATA SEQUENCE VRTGKNGAVQ VDAYSKTSVD NIYAIGDVTN RVMLTPVAIN EGAAFVETVF DATA SEQUENCE GGKPRATDHT KVACAVFSIP PIGTCGMTEE EAAKNYETVA VYASSFTPLM DATA SEQUENCE HNISGSKHKE FMIRIITNES NGEVLGVHML GDSAPEIIQS VGICMKMGAK DATA SEQUENCE ISDFHSTIGV HPTSAEELCS MRTPAYFYES GKRVEKLSS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 S N 0.203 115.898 115.700 -0.008 0.000 2.666 2 S HA 0.389 4.859 4.470 -0.001 0.000 0.239 2 S C 0.135 174.720 174.600 -0.026 0.000 1.031 2 S CA -0.297 57.890 58.200 -0.021 0.000 1.015 2 S CB 0.715 63.898 63.200 -0.028 0.000 0.981 2 S HN 0.713 nan 8.310 nan 0.000 0.547 3 R N -0.228 120.262 120.500 -0.015 0.000 2.807 3 R HA 0.792 5.131 4.340 -0.001 0.000 0.276 3 R C 1.036 177.306 176.300 -0.050 0.000 0.979 3 R CA 0.220 56.313 56.100 -0.010 0.000 0.928 3 R CB 1.346 31.667 30.300 0.035 0.000 1.191 3 R HN 0.111 nan 8.270 nan 0.000 0.471 4 A N 2.031 124.793 122.820 -0.096 0.000 1.898 4 A HA -0.016 4.303 4.320 -0.001 0.000 0.216 4 A C -0.191 177.086 177.584 -0.512 0.000 1.181 4 A CA 1.346 53.189 52.037 -0.323 0.000 0.620 4 A CB -0.155 18.620 19.000 -0.376 0.000 0.819 4 A HN 0.563 nan 8.150 nan 0.000 0.442 5 Y N -1.793 118.541 120.300 0.056 0.000 2.512 5 Y HA 0.341 4.890 4.550 -0.001 0.000 0.348 5 Y C 0.430 176.397 175.900 0.111 0.000 0.990 5 Y CA -1.108 57.036 58.100 0.074 0.000 1.033 5 Y CB 1.503 40.002 38.460 0.064 0.000 1.259 5 Y HN 0.054 nan 8.280 nan 0.000 0.461 6 D N 1.038 121.612 120.400 0.290 0.000 2.103 6 D HA -0.013 4.626 4.640 -0.001 0.000 0.199 6 D C -0.159 176.405 176.300 0.440 0.000 0.978 6 D CA 1.435 55.630 54.000 0.326 0.000 0.829 6 D CB 0.673 41.608 40.800 0.225 0.000 0.981 6 D HN 0.274 nan 8.370 nan 0.000 0.464 7 L N 0.990 122.409 121.223 0.327 0.000 2.410 7 L HA 0.336 4.675 4.340 -0.001 0.000 0.270 7 L C -1.438 175.533 176.870 0.169 0.000 0.983 7 L CA -0.567 54.471 54.840 0.330 0.000 0.822 7 L CB 2.766 44.994 42.059 0.282 0.000 1.285 7 L HN -0.334 nan 8.230 nan 0.000 0.409 8 V N 5.134 125.128 119.914 0.134 0.000 2.357 8 V HA 0.348 4.467 4.120 -0.001 0.000 0.284 8 V C -0.191 175.926 176.094 0.038 0.000 1.018 8 V CA -0.557 61.739 62.300 -0.007 0.000 0.841 8 V CB 1.978 33.756 31.823 -0.074 0.000 0.991 8 V HN 0.435 nan 8.190 nan 0.000 0.437 9 V N 6.865 126.796 119.914 0.029 0.000 2.364 9 V HA 0.372 4.491 4.120 -0.001 0.000 0.272 9 V C 0.068 176.172 176.094 0.016 0.000 1.036 9 V CA -0.475 61.848 62.300 0.037 0.000 0.880 9 V CB 1.440 33.307 31.823 0.073 0.000 0.991 9 V HN 0.643 nan 8.190 nan 0.000 0.460 10 L N 5.566 126.791 121.223 0.003 0.000 2.334 10 L HA 0.666 5.005 4.340 -0.001 0.000 0.286 10 L C 0.783 177.657 176.870 0.007 0.000 1.108 10 L CA 0.455 55.293 54.840 -0.004 0.000 0.875 10 L CB 0.399 42.456 42.059 -0.004 0.000 1.246 10 L HN 0.998 nan 8.230 nan 0.000 0.439 11 G N 2.740 111.549 108.800 0.015 0.000 3.444 11 G HA2 0.085 4.044 3.960 -0.001 0.000 0.685 11 G HA3 0.085 4.044 3.960 -0.001 0.000 0.685 11 G C -0.250 174.678 174.900 0.047 0.000 1.145 11 G CA -0.472 44.643 45.100 0.025 0.000 0.973 11 G HN 0.750 nan 8.290 nan 0.000 0.525 12 A N 1.868 124.721 122.820 0.054 0.000 3.197 12 A HA 0.740 5.059 4.320 -0.001 0.000 0.263 12 A C 1.421 178.983 177.584 -0.036 0.000 1.524 12 A CA 1.142 53.201 52.037 0.037 0.000 1.176 12 A CB -0.368 18.661 19.000 0.048 0.000 1.096 12 A HN 2.028 nan 8.150 nan 0.000 0.655 13 G N -0.629 108.169 108.800 -0.003 0.000 2.509 13 G HA2 0.354 4.314 3.960 -0.001 0.000 0.269 13 G HA3 0.354 4.314 3.960 -0.001 0.000 0.269 13 G C 1.121 176.017 174.900 -0.007 0.000 1.416 13 G CA 0.453 45.552 45.100 -0.003 0.000 1.052 13 G HN 0.298 nan 8.290 nan 0.000 0.542 14 S N -0.337 115.373 115.700 0.016 0.000 2.359 14 S HA -0.138 4.331 4.470 -0.001 0.000 0.224 14 S C 2.436 177.054 174.600 0.030 0.000 1.035 14 S CA 1.759 59.973 58.200 0.024 0.000 1.018 14 S CB -0.636 62.585 63.200 0.034 0.000 0.876 14 S HN 0.776 nan 8.310 nan 0.000 0.448 15 G N 0.853 109.674 108.800 0.035 0.000 2.396 15 G HA2 0.117 4.077 3.960 -0.001 0.000 0.214 15 G HA3 0.117 4.077 3.960 -0.001 0.000 0.214 15 G C 1.435 176.361 174.900 0.043 0.000 1.166 15 G CA 0.741 45.866 45.100 0.040 0.000 0.793 15 G HN 0.553 nan 8.290 nan 0.000 0.533 16 G N 1.265 110.084 108.800 0.032 0.000 2.514 16 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.217 16 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.217 16 G C 1.806 176.750 174.900 0.074 0.000 1.198 16 G CA 0.908 46.033 45.100 0.041 0.000 0.780 16 G HN 0.387 nan 8.290 nan 0.000 0.565 17 L N 0.219 121.471 121.223 0.050 0.000 2.046 17 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 17 L C 2.814 179.752 176.870 0.113 0.000 1.077 17 L CA 1.548 56.421 54.840 0.055 0.000 0.747 17 L CB -0.376 41.644 42.059 -0.064 0.000 0.896 17 L HN 0.324 nan 8.230 nan 0.000 0.432 18 E N 0.604 120.863 120.200 0.099 0.000 2.038 18 E HA -0.249 4.101 4.350 -0.001 0.000 0.195 18 E C 2.088 178.815 176.600 0.212 0.000 1.000 18 E CA 1.821 58.304 56.400 0.139 0.000 0.803 18 E CB -0.173 29.587 29.700 0.100 0.000 0.750 18 E HN 0.370 nan 8.360 nan 0.000 0.448 19 A N 0.322 123.256 122.820 0.190 0.000 1.845 19 A HA -0.062 4.258 4.320 -0.001 0.000 0.215 19 A C 2.565 180.283 177.584 0.223 0.000 1.195 19 A CA 2.090 54.278 52.037 0.250 0.000 0.616 19 A CB -1.605 17.549 19.000 0.256 0.000 0.832 19 A HN 0.449 nan 8.150 nan 0.000 0.443 20 G N -1.143 107.770 108.800 0.187 0.000 2.476 20 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.218 20 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.218 20 G C 1.540 176.515 174.900 0.125 0.000 1.164 20 G CA 1.120 46.311 45.100 0.151 0.000 0.768 20 G HN 0.721 nan 8.290 nan 0.000 0.560 21 W N 1.699 122.984 121.300 -0.025 0.000 2.355 21 W HA -0.114 4.546 4.660 -0.001 0.000 0.309 21 W C 2.059 178.564 176.519 -0.025 0.000 1.206 21 W CA 1.393 58.704 57.345 -0.057 0.000 1.284 21 W CB -0.413 29.013 29.460 -0.057 0.000 1.145 21 W HN 0.157 nan 8.180 nan 0.000 0.502 22 N N 1.090 119.857 118.700 0.112 0.000 2.058 22 N HA -0.168 4.572 4.740 -0.001 0.000 0.191 22 N C 2.014 177.498 175.510 -0.042 0.000 1.037 22 N CA 2.501 55.570 53.050 0.032 0.000 0.848 22 N CB -1.093 37.509 38.487 0.191 0.000 1.021 22 N HN 0.191 nan 8.380 nan 0.000 0.422 23 A N 0.921 123.716 122.820 -0.041 0.000 1.908 23 A HA -0.057 4.262 4.320 -0.001 0.000 0.218 23 A C 2.357 179.811 177.584 -0.216 0.000 1.181 23 A CA 2.165 54.080 52.037 -0.204 0.000 0.627 23 A CB -0.786 17.951 19.000 -0.439 0.000 0.818 23 A HN 0.364 nan 8.150 nan 0.000 0.445 24 A N -0.379 122.306 122.820 -0.225 0.000 1.854 24 A HA 0.081 4.401 4.320 -0.001 0.000 0.214 24 A C 2.362 179.748 177.584 -0.330 0.000 1.192 24 A CA 2.285 54.176 52.037 -0.243 0.000 0.611 24 A CB -1.101 17.768 19.000 -0.218 0.000 0.832 24 A HN 1.116 nan 8.150 nan 0.000 0.442 25 V N -2.384 117.209 119.914 -0.534 0.000 2.374 25 V HA -0.076 4.043 4.120 -0.001 0.000 0.241 25 V C 2.286 178.146 176.094 -0.391 0.000 1.034 25 V CA 2.237 64.195 62.300 -0.570 0.000 1.037 25 V CB -1.667 29.561 31.823 -0.992 0.000 0.682 25 V HN 0.542 nan 8.190 nan 0.000 0.463 26 T N -2.156 112.162 114.554 -0.395 0.000 3.023 26 T HA 0.031 4.380 4.350 -0.001 0.000 0.266 26 T C 1.439 175.743 174.700 -0.660 0.000 1.093 26 T CA 1.485 63.307 62.100 -0.463 0.000 1.129 26 T CB -0.448 68.148 68.868 -0.454 0.000 0.899 26 T HN 0.710 nan 8.240 nan 0.000 0.491 27 H N 0.533 119.512 119.070 -0.152 0.000 3.078 27 H HA 0.369 4.924 4.556 -0.001 0.000 0.263 27 H C 0.050 175.300 175.328 -0.131 0.000 1.177 27 H CA -0.444 55.533 56.048 -0.118 0.000 1.128 27 H CB 0.415 30.113 29.762 -0.107 0.000 1.623 27 H HN 0.335 nan 8.280 nan 0.000 0.592 28 K N 1.800 122.146 120.400 -0.089 0.000 3.071 28 K HA -0.172 4.147 4.320 -0.001 0.000 0.262 28 K C -0.149 176.412 176.600 -0.065 0.000 0.977 28 K CA 0.568 56.803 56.287 -0.085 0.000 0.721 28 K CB -0.517 31.946 32.500 -0.062 0.000 1.293 28 K HN 0.192 nan 8.250 nan 0.000 0.475 29 K N 1.074 121.408 120.400 -0.110 0.000 2.095 29 K HA 0.268 4.588 4.320 -0.001 0.000 0.252 29 K C 0.107 176.676 176.600 -0.051 0.000 0.977 29 K CA -0.598 55.619 56.287 -0.117 0.000 0.900 29 K CB 0.930 33.230 32.500 -0.334 0.000 1.060 29 K HN 0.022 nan 8.250 nan 0.000 0.449 30 K N 1.405 121.820 120.400 0.025 0.000 2.273 30 K HA 0.221 4.541 4.320 -0.001 0.000 0.287 30 K C -0.575 176.155 176.600 0.215 0.000 1.089 30 K CA -0.304 56.063 56.287 0.133 0.000 0.909 30 K CB 0.658 33.242 32.500 0.139 0.000 1.123 30 K HN 0.179 nan 8.250 nan 0.000 0.473 31 V N 2.180 122.204 119.914 0.184 0.000 2.459 31 V HA 0.606 4.725 4.120 -0.001 0.000 0.295 31 V C -0.243 175.937 176.094 0.144 0.000 1.029 31 V CA -1.075 61.308 62.300 0.139 0.000 0.874 31 V CB 1.581 33.447 31.823 0.072 0.000 0.985 31 V HN 0.787 nan 8.190 nan 0.000 0.438 32 A N 4.308 127.086 122.820 -0.069 0.000 2.331 32 A HA 0.869 5.188 4.320 -0.001 0.000 0.320 32 A C -0.860 176.721 177.584 -0.006 0.000 1.138 32 A CA -0.557 51.366 52.037 -0.190 0.000 0.790 32 A CB 1.543 19.893 19.000 -1.082 0.000 1.206 32 A HN 0.693 nan 8.150 nan 0.000 0.470 33 V N 3.228 123.269 119.914 0.212 0.000 2.444 33 V HA 0.424 4.543 4.120 -0.001 0.000 0.294 33 V C -0.457 175.731 176.094 0.156 0.000 1.022 33 V CA -0.512 61.923 62.300 0.225 0.000 0.850 33 V CB 1.581 33.664 31.823 0.434 0.000 0.992 33 V HN 0.648 nan 8.190 nan 0.000 0.426 34 V N 4.315 124.258 119.914 0.049 0.000 2.370 34 V HA 0.596 4.715 4.120 -0.001 0.000 0.283 34 V C -0.401 175.702 176.094 0.014 0.000 1.023 34 V CA -0.258 62.009 62.300 -0.054 0.000 0.857 34 V CB 1.603 33.365 31.823 -0.103 0.000 0.985 34 V HN 0.909 nan 8.190 nan 0.000 0.443 35 D N 2.572 123.001 120.400 0.048 0.000 2.570 35 D HA 0.375 5.014 4.640 -0.001 0.000 0.244 35 D C 0.601 176.870 176.300 -0.052 0.000 1.178 35 D CA -0.492 53.553 54.000 0.074 0.000 0.881 35 D CB 3.178 44.108 40.800 0.218 0.000 1.453 35 D HN 0.152 nan 8.370 nan 0.000 0.447 36 V N 0.897 120.694 119.914 -0.195 0.000 2.358 36 V HA -0.144 3.976 4.120 -0.001 0.000 0.246 36 V C 0.954 176.952 176.094 -0.160 0.000 1.047 36 V CA 1.743 63.795 62.300 -0.413 0.000 1.035 36 V CB -0.349 31.127 31.823 -0.580 0.000 0.658 36 V HN 0.584 nan 8.190 nan 0.000 0.452 37 Q N -2.601 117.195 119.800 -0.006 0.000 2.693 37 Q HA 0.720 5.059 4.340 -0.001 0.000 0.306 37 Q C 0.171 176.226 176.000 0.091 0.000 0.969 37 Q CA -0.080 55.757 55.803 0.056 0.000 0.757 37 Q CB 1.857 30.593 28.738 -0.004 0.000 1.494 37 Q HN -0.092 nan 8.270 nan 0.000 0.459 38 A N 0.166 123.012 122.820 0.043 0.000 2.014 38 A HA 0.230 4.549 4.320 -0.001 0.000 0.210 38 A C 0.747 178.301 177.584 -0.051 0.000 1.188 38 A CA 1.452 53.449 52.037 -0.066 0.000 0.731 38 A CB 0.045 19.035 19.000 -0.017 0.000 0.858 38 A HN 0.772 nan 8.150 nan 0.000 0.464 39 T N -1.969 112.578 114.554 -0.012 0.000 2.916 39 T HA 0.530 4.879 4.350 -0.001 0.000 0.292 39 T C -0.218 174.493 174.700 0.018 0.000 1.055 39 T CA -0.284 61.828 62.100 0.021 0.000 1.009 39 T CB 0.889 69.749 68.868 -0.013 0.000 1.118 39 T HN 0.556 nan 8.240 nan 0.000 0.497 40 H N -0.313 118.783 119.070 0.044 0.000 2.836 40 H HA 0.594 5.149 4.556 -0.001 0.000 0.368 40 H C 0.572 175.936 175.328 0.060 0.000 1.164 40 H CA 0.296 56.399 56.048 0.091 0.000 1.425 40 H CB -0.061 29.788 29.762 0.145 0.000 1.414 40 H HN 1.290 nan 8.280 nan 0.000 0.614 41 G N 0.824 109.620 108.800 -0.005 0.000 2.335 41 G HA2 0.076 4.035 3.960 -0.001 0.000 0.592 41 G HA3 0.076 4.035 3.960 -0.001 0.000 0.592 41 G C -3.312 171.225 174.900 -0.606 0.000 1.442 41 G CA -0.807 44.037 45.100 -0.426 0.000 0.976 41 G HN 0.713 nan 8.290 nan 0.000 0.652 42 P HA 0.260 nan 4.420 nan 0.000 0.269 42 P C -1.813 175.165 177.300 -0.537 0.000 1.215 42 P CA -0.845 61.631 63.100 -1.040 0.000 0.780 42 P CB 0.735 31.989 31.700 -0.744 0.000 0.898 43 P HA 0.193 nan 4.420 nan 0.000 0.255 43 P C 0.909 177.939 177.300 -0.450 0.000 1.248 43 P CA 0.431 63.246 63.100 -0.475 0.000 0.807 43 P CB 0.252 31.853 31.700 -0.165 0.000 1.150 44 L N -3.146 117.862 121.223 -0.359 0.000 2.515 44 L HA 0.153 4.493 4.340 -0.001 0.000 0.223 44 L C 1.170 178.165 176.870 0.208 0.000 1.079 44 L CA 0.221 55.059 54.840 -0.003 0.000 0.857 44 L CB -0.487 41.589 42.059 0.028 0.000 1.050 44 L HN -0.209 nan 8.230 nan 0.000 0.476 45 F N -0.870 119.169 119.950 0.149 0.000 2.550 45 F HA -0.408 4.118 4.527 -0.001 0.000 0.715 45 F C 1.409 177.332 175.800 0.204 0.000 0.486 45 F CA 0.827 58.942 58.000 0.193 0.000 0.724 45 F CB -1.916 37.242 39.000 0.264 0.000 1.603 45 F HN 0.071 nan 8.300 nan 0.000 0.270 46 A N 1.507 124.596 122.820 0.448 0.000 2.445 46 A HA 0.680 5.000 4.320 -0.001 0.000 0.242 46 A C 0.346 178.028 177.584 0.163 0.000 1.075 46 A CA 0.747 52.952 52.037 0.281 0.000 0.777 46 A CB 0.241 19.421 19.000 0.300 0.000 1.013 46 A HN 1.612 nan 8.150 nan 0.000 0.493 47 A N 0.633 123.517 122.820 0.106 0.000 2.593 47 A HA 0.616 4.935 4.320 -0.001 0.000 0.304 47 A C -0.708 176.867 177.584 -0.015 0.000 1.233 47 A CA -0.682 51.382 52.037 0.045 0.000 0.661 47 A CB -0.059 18.977 19.000 0.061 0.000 1.338 47 A HN 1.681 nan 8.150 nan 0.000 0.495 48 L N 1.116 122.281 121.223 -0.097 0.000 2.660 48 L HA 0.398 4.737 4.340 -0.001 0.000 0.272 48 L C 1.242 177.974 176.870 -0.229 0.000 1.194 48 L CA 2.646 57.340 54.840 -0.244 0.000 0.945 48 L CB -0.250 41.550 42.059 -0.430 0.000 1.212 48 L HN 1.888 nan 8.230 nan 0.000 0.490 49 G N 1.928 110.530 108.800 -0.329 0.000 2.316 49 G HA2 0.157 4.116 3.960 -0.001 0.000 0.203 49 G HA3 0.157 4.116 3.960 -0.001 0.000 0.203 49 G C 0.932 175.785 174.900 -0.078 0.000 0.999 49 G CA -0.015 44.927 45.100 -0.263 0.000 0.649 49 G HN 1.901 nan 8.290 nan 0.000 0.489 50 G N -1.326 107.453 108.800 -0.035 0.000 2.725 50 G HA2 0.126 4.085 3.960 -0.001 0.000 0.220 50 G HA3 0.126 4.085 3.960 -0.001 0.000 0.220 50 G C 0.768 175.701 174.900 0.056 0.000 1.357 50 G CA 0.669 45.783 45.100 0.024 0.000 0.866 50 G HN 1.210 nan 8.290 nan 0.000 0.548 51 T N -0.488 114.116 114.554 0.084 0.000 2.652 51 T HA -0.231 4.118 4.350 -0.001 0.000 0.267 51 T C 2.534 177.259 174.700 0.042 0.000 1.039 51 T CA 2.687 64.842 62.100 0.092 0.000 1.153 51 T CB -0.659 68.284 68.868 0.125 0.000 0.863 51 T HN 1.153 nan 8.240 nan 0.000 0.428 52 c N 1.197 119.823 118.600 0.043 0.000 2.398 52 c HA -0.094 4.475 4.570 -0.001 0.000 0.276 52 c C 2.774 176.846 174.090 -0.031 0.000 1.222 52 c CA 0.889 57.230 56.329 0.019 0.000 1.746 52 c CB -1.241 41.288 42.510 0.032 0.000 2.039 52 c HN 0.397 nan 8.230 nan 0.000 0.470 53 V N 1.496 121.401 119.914 -0.015 0.000 2.379 53 V HA -0.113 4.006 4.120 -0.001 0.000 0.245 53 V C 2.270 178.307 176.094 -0.096 0.000 1.044 53 V CA 2.253 64.535 62.300 -0.029 0.000 1.036 53 V CB -0.615 31.244 31.823 0.059 0.000 0.664 53 V HN 0.587 nan 8.190 nan 0.000 0.453 54 N N 0.407 119.068 118.700 -0.066 0.000 2.349 54 N HA 0.007 4.746 4.740 -0.001 0.000 0.180 54 N C 1.047 176.426 175.510 -0.218 0.000 1.024 54 N CA 1.710 54.718 53.050 -0.070 0.000 0.869 54 N CB 0.670 39.212 38.487 0.092 0.000 1.022 54 N HN 0.513 nan 8.380 nan 0.000 0.433 55 V N -2.565 117.228 119.914 -0.201 0.000 2.872 55 V HA 0.716 4.836 4.120 -0.001 0.000 0.367 55 V C 0.344 176.315 176.094 -0.204 0.000 1.343 55 V CA -0.408 61.644 62.300 -0.414 0.000 1.219 55 V CB 0.537 32.372 31.823 0.020 0.000 1.308 55 V HN 0.180 nan 8.190 nan 0.000 0.610 56 G N -0.215 108.471 108.800 -0.190 0.000 3.265 56 G HA2 0.258 4.217 3.960 -0.001 0.000 0.171 56 G HA3 0.258 4.217 3.960 -0.001 0.000 0.171 56 G C 0.898 175.811 174.900 0.022 0.000 1.110 56 G CA 0.574 45.701 45.100 0.045 0.000 0.855 56 G HN 0.305 nan 8.290 nan 0.000 0.658 57 c N 0.069 118.690 118.600 0.035 0.000 2.363 57 c HA -0.074 4.495 4.570 -0.001 0.000 0.274 57 c C 2.826 176.852 174.090 -0.107 0.000 1.183 57 c CA 1.050 57.375 56.329 -0.008 0.000 1.771 57 c CB -1.588 40.925 42.510 0.004 0.000 2.059 57 c HN 0.270 nan 8.230 nan 0.000 0.455 58 V N 3.024 122.865 119.914 -0.122 0.000 2.223 58 V HA -0.140 3.979 4.120 -0.001 0.000 0.244 58 V C 0.398 176.374 176.094 -0.196 0.000 1.045 58 V CA 2.746 64.950 62.300 -0.161 0.000 1.000 58 V CB -2.011 29.727 31.823 -0.141 0.000 0.635 58 V HN 0.379 nan 8.190 nan 0.000 0.445 59 P HA -0.212 nan 4.420 nan 0.000 0.217 59 P C 1.624 178.882 177.300 -0.070 0.000 1.150 59 P CA 1.608 64.548 63.100 -0.267 0.000 0.832 59 P CB -0.216 31.124 31.700 -0.599 0.000 0.787 60 K N 1.385 121.807 120.400 0.037 0.000 2.103 60 K HA -0.179 4.141 4.320 -0.001 0.000 0.207 60 K C 2.026 178.505 176.600 -0.202 0.000 1.048 60 K CA 1.649 57.931 56.287 -0.008 0.000 0.930 60 K CB -0.545 31.958 32.500 0.005 0.000 0.716 60 K HN 0.041 nan 8.250 nan 0.000 0.444 61 K N 0.633 120.888 120.400 -0.241 0.000 2.155 61 K HA 0.006 4.325 4.320 -0.001 0.000 0.203 61 K C 2.381 178.834 176.600 -0.245 0.000 1.052 61 K CA 0.662 56.743 56.287 -0.344 0.000 0.948 61 K CB -0.015 32.184 32.500 -0.500 0.000 0.728 61 K HN 0.162 nan 8.250 nan 0.000 0.448 62 L N 0.293 121.396 121.223 -0.199 0.000 2.083 62 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 62 L C 2.492 179.274 176.870 -0.146 0.000 1.083 62 L CA 1.218 55.965 54.840 -0.156 0.000 0.752 62 L CB -0.260 41.704 42.059 -0.160 0.000 0.899 62 L HN 0.219 nan 8.230 nan 0.000 0.433 63 M N -1.386 118.097 119.600 -0.195 0.000 2.200 63 M HA -0.136 4.343 4.480 -0.001 0.000 0.265 63 M C 2.250 178.460 176.300 -0.151 0.000 1.066 63 M CA 1.039 56.193 55.300 -0.244 0.000 1.127 63 M CB -0.136 32.256 32.600 -0.347 0.000 1.379 63 M HN 0.016 nan 8.290 nan 0.000 0.420 64 V N 0.077 119.891 119.914 -0.167 0.000 2.295 64 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 64 V C 2.280 178.343 176.094 -0.050 0.000 1.049 64 V CA 2.293 64.530 62.300 -0.105 0.000 1.024 64 V CB -1.008 30.750 31.823 -0.107 0.000 0.648 64 V HN 0.497 nan 8.190 nan 0.000 0.447 65 T N 0.315 114.823 114.554 -0.076 0.000 2.699 65 T HA -0.180 4.170 4.350 -0.001 0.000 0.268 65 T C 1.890 176.601 174.700 0.018 0.000 1.036 65 T CA 1.664 63.716 62.100 -0.080 0.000 1.147 65 T CB -0.755 68.077 68.868 -0.061 0.000 0.862 65 T HN 0.632 nan 8.240 nan 0.000 0.446 66 G N 1.151 110.053 108.800 0.170 0.000 2.459 66 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.217 66 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.217 66 G C 1.826 176.993 174.900 0.445 0.000 1.183 66 G CA 0.885 46.238 45.100 0.422 0.000 0.776 66 G HN 0.604 nan 8.290 nan 0.000 0.552 67 A N -0.138 122.909 122.820 0.378 0.000 2.015 67 A HA 0.001 4.321 4.320 -0.001 0.000 0.219 67 A C 2.229 179.857 177.584 0.073 0.000 1.163 67 A CA 1.859 54.036 52.037 0.235 0.000 0.646 67 A CB -0.356 18.783 19.000 0.232 0.000 0.806 67 A HN 0.459 nan 8.150 nan 0.000 0.448 68 Q N -1.717 118.085 119.800 0.002 0.000 2.226 68 Q HA -0.184 4.156 4.340 -0.001 0.000 0.204 68 Q C 1.352 177.270 176.000 -0.137 0.000 0.975 68 Q CA 1.467 57.209 55.803 -0.102 0.000 0.866 68 Q CB -0.261 28.355 28.738 -0.203 0.000 0.915 68 Q HN 0.811 nan 8.270 nan 0.000 0.440 69 Y N -0.448 119.841 120.300 -0.019 0.000 2.352 69 Y HA -0.218 4.331 4.550 -0.002 0.000 0.292 69 Y C 2.125 177.995 175.900 -0.050 0.000 1.136 69 Y CA 1.198 59.272 58.100 -0.043 0.000 1.227 69 Y CB -0.241 38.186 38.460 -0.055 0.000 0.991 69 Y HN 0.231 nan 8.280 nan 0.000 0.545 70 M N 0.022 119.664 119.600 0.070 0.000 2.073 70 M HA -0.287 4.193 4.480 -0.001 0.000 0.258 70 M C 1.394 177.720 176.300 0.042 0.000 1.070 70 M CA 2.169 57.485 55.300 0.026 0.000 1.103 70 M CB -0.147 32.452 32.600 -0.003 0.000 1.321 70 M HN 0.168 nan 8.290 nan 0.000 0.405 71 D N 0.361 120.784 120.400 0.039 0.000 2.117 71 D HA -0.113 4.526 4.640 -0.001 0.000 0.198 71 D C 2.082 178.417 176.300 0.059 0.000 0.982 71 D CA 1.312 55.344 54.000 0.053 0.000 0.828 71 D CB -0.481 40.347 40.800 0.048 0.000 0.967 71 D HN 0.423 nan 8.370 nan 0.000 0.464 72 L N 0.488 121.731 121.223 0.033 0.000 2.083 72 L HA -0.128 4.211 4.340 -0.001 0.000 0.209 72 L C 2.512 179.409 176.870 0.046 0.000 1.083 72 L CA 0.670 55.525 54.840 0.026 0.000 0.752 72 L CB -0.267 41.780 42.059 -0.020 0.000 0.899 72 L HN -0.001 nan 8.230 nan 0.000 0.433 73 I N -0.615 119.993 120.570 0.064 0.000 2.286 73 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 73 I C 2.846 179.007 176.117 0.074 0.000 1.104 73 I CA 0.959 62.289 61.300 0.050 0.000 1.397 73 I CB -0.272 37.754 38.000 0.042 0.000 1.072 73 I HN 0.209 nan 8.210 nan 0.000 0.417 74 R N 1.351 121.899 120.500 0.079 0.000 2.091 74 R HA -0.214 4.125 4.340 -0.001 0.000 0.238 74 R C 1.975 178.353 176.300 0.130 0.000 1.136 74 R CA 1.822 57.977 56.100 0.093 0.000 0.959 74 R CB -0.152 30.197 30.300 0.081 0.000 0.856 74 R HN 0.373 nan 8.270 nan 0.000 0.437 75 E N 0.012 120.299 120.200 0.146 0.000 2.274 75 E HA -0.112 4.237 4.350 -0.001 0.000 0.194 75 E C 1.888 178.675 176.600 0.312 0.000 0.996 75 E CA 1.238 57.768 56.400 0.216 0.000 0.840 75 E CB 0.153 29.982 29.700 0.215 0.000 0.772 75 E HN 0.503 nan 8.360 nan 0.000 0.491 76 S N -0.094 115.751 115.700 0.240 0.000 2.423 76 S HA -0.064 4.405 4.470 -0.001 0.000 0.231 76 S C 2.140 177.027 174.600 0.479 0.000 1.014 76 S CA 0.741 59.139 58.200 0.330 0.000 0.965 76 S CB -0.432 62.803 63.200 0.059 0.000 0.785 76 S HN 0.301 nan 8.310 nan 0.000 0.495 77 G N 1.983 110.968 108.800 0.310 0.000 2.476 77 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.218 77 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.218 77 G C 1.476 176.487 174.900 0.185 0.000 1.164 77 G CA 0.729 45.969 45.100 0.233 0.000 0.768 77 G HN 0.677 nan 8.290 nan 0.000 0.560 78 G N -0.088 108.796 108.800 0.140 0.000 2.479 78 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.220 78 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.220 78 G C 1.356 176.165 174.900 -0.152 0.000 1.115 78 G CA 0.491 45.565 45.100 -0.044 0.000 0.757 78 G HN 0.412 nan 8.290 nan 0.000 0.560 79 F N 0.021 120.057 119.950 0.143 0.000 2.765 79 F HA 0.359 4.884 4.527 -0.003 0.000 0.302 79 F C 1.962 177.777 175.800 0.026 0.000 1.111 79 F CA 0.550 58.632 58.000 0.136 0.000 1.359 79 F CB 0.781 39.935 39.000 0.256 0.000 1.097 79 F HN 0.247 nan 8.300 nan 0.000 0.577 80 G N -1.286 107.591 108.800 0.129 0.000 2.192 80 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.193 80 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.193 80 G C -0.372 174.433 174.900 -0.158 0.000 0.999 80 G CA -0.839 44.215 45.100 -0.076 0.000 0.659 80 G HN 0.218 nan 8.290 nan 0.000 0.503 81 W N 2.356 123.715 121.300 0.098 0.000 2.422 81 W HA 0.628 5.288 4.660 0.000 0.000 0.349 81 W C 0.435 176.987 176.519 0.056 0.000 1.062 81 W CA -0.524 56.865 57.345 0.072 0.000 1.497 81 W CB 0.422 29.929 29.460 0.078 0.000 1.407 81 W HN 0.152 nan 8.180 nan 0.000 0.393 82 E N 4.859 125.166 120.200 0.178 0.000 2.200 82 E HA 0.555 4.904 4.350 -0.001 0.000 0.283 82 E C 0.313 176.992 176.600 0.131 0.000 1.015 82 E CA -0.414 56.059 56.400 0.121 0.000 0.819 82 E CB 0.836 30.568 29.700 0.054 0.000 1.081 82 E HN 0.405 nan 8.360 nan 0.000 0.397 83 M N 0.259 119.925 119.600 0.110 0.000 2.694 83 M HA 0.359 4.838 4.480 -0.001 0.000 0.276 83 M C -1.523 174.816 176.300 0.065 0.000 1.167 83 M CA -1.039 54.313 55.300 0.088 0.000 0.849 83 M CB 1.622 34.282 32.600 0.100 0.000 1.705 83 M HN 0.153 nan 8.290 nan 0.000 0.504 84 D N 1.799 122.229 120.400 0.049 0.000 2.346 84 D HA 0.181 4.821 4.640 -0.001 0.000 0.267 84 D C 0.476 176.798 176.300 0.037 0.000 1.320 84 D CA 0.528 54.551 54.000 0.038 0.000 0.951 84 D CB 0.728 41.547 40.800 0.031 0.000 1.079 84 D HN 0.612 nan 8.370 nan 0.000 0.509 85 R N 2.126 122.649 120.500 0.039 0.000 2.128 85 R HA 0.067 4.406 4.340 -0.001 0.000 0.211 85 R C 0.434 176.751 176.300 0.029 0.000 1.067 85 R CA 0.055 56.177 56.100 0.036 0.000 1.010 85 R CB 0.375 30.702 30.300 0.045 0.000 0.922 85 R HN 0.463 nan 8.270 nan 0.000 0.457 86 E N 1.270 121.486 120.200 0.027 0.000 2.417 86 E HA -0.048 4.301 4.350 -0.001 0.000 0.261 86 E C -0.290 176.322 176.600 0.021 0.000 1.000 86 E CA 0.244 56.658 56.400 0.023 0.000 0.919 86 E CB 0.860 30.573 29.700 0.021 0.000 0.955 86 E HN 0.080 nan 8.360 nan 0.000 0.455 87 S N 2.323 118.036 115.700 0.021 0.000 3.783 87 S HA -0.195 4.274 4.470 -0.001 0.000 0.360 87 S C -0.631 173.981 174.600 0.019 0.000 1.006 87 S CA 0.026 58.238 58.200 0.020 0.000 1.115 87 S CB -0.819 62.393 63.200 0.020 0.000 0.893 87 S HN 0.419 nan 8.310 nan 0.000 0.475 88 L N 2.360 123.592 121.223 0.016 0.000 2.280 88 L HA 0.708 5.048 4.340 -0.001 0.000 0.287 88 L C -0.244 176.627 176.870 0.002 0.000 1.023 88 L CA -0.060 54.786 54.840 0.010 0.000 0.819 88 L CB 1.207 43.271 42.059 0.009 0.000 1.212 88 L HN 0.490 nan 8.230 nan 0.000 0.420 89 C N 4.797 124.098 119.300 0.002 0.000 2.712 89 C HA 0.710 5.169 4.460 -0.001 0.000 0.308 89 C C -2.022 172.962 174.990 -0.010 0.000 1.201 89 C CA -0.961 58.055 59.018 -0.004 0.000 1.554 89 C CB 1.701 29.456 27.740 0.026 0.000 2.117 89 C HN 0.734 nan 8.230 nan 0.000 0.480 90 P HA 0.223 nan 4.420 nan 0.000 0.279 90 P C -1.031 176.356 177.300 0.144 0.000 1.252 90 P CA -0.275 62.795 63.100 -0.050 0.000 0.811 90 P CB 0.581 32.041 31.700 -0.400 0.000 1.035 91 N N 1.554 120.367 118.700 0.189 0.000 2.439 91 N HA -0.016 4.724 4.740 -0.001 0.000 0.243 91 N C 0.999 176.726 175.510 0.362 0.000 1.088 91 N CA -0.381 52.811 53.050 0.237 0.000 0.940 91 N CB -0.126 38.443 38.487 0.136 0.000 1.180 91 N HN 0.575 nan 8.380 nan 0.000 0.505 92 W N 4.899 126.344 121.300 0.241 0.000 2.363 92 W HA -0.149 4.510 4.660 -0.001 0.000 0.296 92 W C 0.728 177.278 176.519 0.051 0.000 1.212 92 W CA 1.066 58.505 57.345 0.156 0.000 1.260 92 W CB 0.275 29.823 29.460 0.147 0.000 1.131 92 W HN 0.525 nan 8.180 nan 0.000 0.530 93 K N -0.322 120.206 120.400 0.213 0.000 2.097 93 K HA -0.158 4.162 4.320 -0.001 0.000 0.205 93 K C 2.168 178.755 176.600 -0.022 0.000 1.050 93 K CA 2.400 58.743 56.287 0.094 0.000 0.938 93 K CB -0.477 32.117 32.500 0.157 0.000 0.718 93 K HN 0.166 nan 8.250 nan 0.000 0.442 94 T N -0.239 114.316 114.554 0.002 0.000 2.951 94 T HA -0.077 4.272 4.350 -0.001 0.000 0.268 94 T C 1.817 176.460 174.700 -0.095 0.000 1.073 94 T CA 0.591 62.676 62.100 -0.026 0.000 1.134 94 T CB -0.133 68.739 68.868 0.007 0.000 0.884 94 T HN 0.069 nan 8.240 nan 0.000 0.479 95 L N 0.837 121.957 121.223 -0.171 0.000 2.005 95 L HA 0.118 4.457 4.340 -0.001 0.000 0.207 95 L C 2.315 178.951 176.870 -0.389 0.000 1.072 95 L CA 1.519 56.174 54.840 -0.310 0.000 0.744 95 L CB -0.640 41.082 42.059 -0.561 0.000 0.895 95 L HN 0.136 nan 8.230 nan 0.000 0.433 96 I N 0.341 120.605 120.570 -0.510 0.000 2.286 96 I HA -0.257 3.912 4.170 -0.001 0.000 0.248 96 I C 2.692 178.699 176.117 -0.184 0.000 1.115 96 I CA 1.437 62.496 61.300 -0.401 0.000 1.392 96 I CB -1.894 35.872 38.000 -0.389 0.000 1.065 96 I HN 0.415 nan 8.210 nan 0.000 0.418 97 A N 1.027 123.772 122.820 -0.125 0.000 1.877 97 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 97 A C 2.616 180.161 177.584 -0.066 0.000 1.186 97 A CA 2.072 54.078 52.037 -0.053 0.000 0.620 97 A CB -0.850 18.133 19.000 -0.029 0.000 0.822 97 A HN 0.404 nan 8.150 nan 0.000 0.443 98 A N 0.103 122.865 122.820 -0.096 0.000 1.908 98 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 98 A C 2.170 179.684 177.584 -0.116 0.000 1.181 98 A CA 2.195 54.176 52.037 -0.095 0.000 0.627 98 A CB -0.530 18.411 19.000 -0.099 0.000 0.818 98 A HN 0.619 nan 8.150 nan 0.000 0.445 99 K N -0.419 119.883 120.400 -0.163 0.000 2.002 99 K HA -0.229 4.090 4.320 -0.001 0.000 0.209 99 K C 1.673 178.162 176.600 -0.187 0.000 1.048 99 K CA 1.757 57.926 56.287 -0.196 0.000 0.930 99 K CB -0.386 31.964 32.500 -0.250 0.000 0.714 99 K HN 0.417 nan 8.250 nan 0.000 0.438 100 N N 1.473 120.102 118.700 -0.118 0.000 2.104 100 N HA -0.188 4.551 4.740 -0.001 0.000 0.190 100 N C 1.709 177.232 175.510 0.022 0.000 1.024 100 N CA 1.162 54.211 53.050 -0.002 0.000 0.853 100 N CB -0.251 38.338 38.487 0.170 0.000 1.008 100 N HN 0.313 nan 8.380 nan 0.000 0.424 101 K N 0.902 121.297 120.400 -0.007 0.000 2.044 101 K HA -0.102 4.217 4.320 -0.001 0.000 0.210 101 K C 1.909 178.486 176.600 -0.038 0.000 1.049 101 K CA 1.088 57.370 56.287 -0.008 0.000 0.927 101 K CB -0.029 32.457 32.500 -0.024 0.000 0.713 101 K HN -0.052 nan 8.250 nan 0.000 0.443 102 V N 0.570 120.435 119.914 -0.083 0.000 2.270 102 V HA -0.225 3.894 4.120 -0.001 0.000 0.245 102 V C 2.359 178.379 176.094 -0.123 0.000 1.043 102 V CA 1.540 63.778 62.300 -0.104 0.000 1.014 102 V CB -0.267 31.482 31.823 -0.123 0.000 0.645 102 V HN 0.123 nan 8.190 nan 0.000 0.447 103 V N 1.736 121.531 119.914 -0.198 0.000 2.287 103 V HA -0.309 3.810 4.120 -0.001 0.000 0.248 103 V C 2.319 178.353 176.094 -0.100 0.000 1.053 103 V CA 2.625 64.771 62.300 -0.257 0.000 1.027 103 V CB -1.234 30.229 31.823 -0.600 0.000 0.646 103 V HN 0.885 nan 8.190 nan 0.000 0.447 104 N N 0.271 118.977 118.700 0.010 0.000 2.331 104 N HA -0.171 4.568 4.740 -0.001 0.000 0.180 104 N C 1.817 177.360 175.510 0.056 0.000 1.019 104 N CA 1.489 54.638 53.050 0.164 0.000 0.881 104 N CB -0.361 38.281 38.487 0.258 0.000 0.972 104 N HN 0.392 nan 8.380 nan 0.000 0.435 105 S N 0.161 115.862 115.700 0.001 0.000 2.382 105 S HA -0.064 4.405 4.470 -0.001 0.000 0.228 105 S C 1.789 176.352 174.600 -0.063 0.000 1.027 105 S CA 0.970 59.151 58.200 -0.032 0.000 0.991 105 S CB -0.532 62.637 63.200 -0.051 0.000 0.823 105 S HN 0.457 nan 8.310 nan 0.000 0.469 106 I N 1.747 122.274 120.570 -0.073 0.000 2.286 106 I HA -0.141 4.028 4.170 -0.001 0.000 0.245 106 I C 2.328 178.414 176.117 -0.052 0.000 1.104 106 I CA 1.346 62.572 61.300 -0.125 0.000 1.397 106 I CB -0.708 37.234 38.000 -0.098 0.000 1.072 106 I HN 0.398 nan 8.210 nan 0.000 0.417 107 N N 0.576 119.321 118.700 0.074 0.000 2.094 107 N HA -0.210 4.529 4.740 -0.001 0.000 0.191 107 N C 1.733 177.301 175.510 0.096 0.000 1.023 107 N CA 1.113 54.252 53.050 0.150 0.000 0.857 107 N CB -0.009 38.554 38.487 0.127 0.000 1.013 107 N HN 0.280 nan 8.380 nan 0.000 0.426 108 E N 0.427 120.646 120.200 0.032 0.000 2.152 108 E HA -0.084 4.265 4.350 -0.001 0.000 0.192 108 E C 2.149 178.743 176.600 -0.010 0.000 0.983 108 E CA 0.864 57.272 56.400 0.014 0.000 0.818 108 E CB -0.309 29.392 29.700 0.002 0.000 0.758 108 E HN 0.449 nan 8.360 nan 0.000 0.467 109 S N -0.189 115.460 115.700 -0.085 0.000 2.447 109 S HA -0.120 4.349 4.470 -0.001 0.000 0.233 109 S C 1.894 176.406 174.600 -0.147 0.000 1.006 109 S CA 0.502 58.609 58.200 -0.155 0.000 0.957 109 S CB -0.429 62.614 63.200 -0.263 0.000 0.773 109 S HN 0.160 nan 8.310 nan 0.000 0.507 110 Y N 2.130 122.423 120.300 -0.012 0.000 2.263 110 Y HA 0.199 4.748 4.550 -0.001 0.000 0.292 110 Y C 2.473 178.462 175.900 0.149 0.000 1.130 110 Y CA 0.418 58.541 58.100 0.039 0.000 1.179 110 Y CB -0.365 38.112 38.460 0.027 0.000 0.998 110 Y HN 0.211 nan 8.280 nan 0.000 0.532 111 K N -0.057 120.473 120.400 0.217 0.000 2.032 111 K HA -0.168 4.151 4.320 -0.001 0.000 0.209 111 K C 2.134 178.848 176.600 0.190 0.000 1.048 111 K CA 1.961 58.345 56.287 0.162 0.000 0.927 111 K CB -0.364 32.175 32.500 0.066 0.000 0.712 111 K HN 0.343 nan 8.250 nan 0.000 0.441 112 S N 0.764 116.536 115.700 0.121 0.000 2.515 112 S HA -0.084 4.385 4.470 -0.001 0.000 0.231 112 S C 1.858 176.524 174.600 0.110 0.000 0.987 112 S CA 0.591 58.849 58.200 0.096 0.000 0.936 112 S CB -0.103 63.123 63.200 0.045 0.000 0.766 112 S HN 0.247 nan 8.310 nan 0.000 0.528 113 M N 0.405 120.080 119.600 0.125 0.000 2.123 113 M HA 0.035 4.514 4.480 -0.001 0.000 0.263 113 M C 1.526 177.898 176.300 0.121 0.000 1.069 113 M CA 1.549 56.911 55.300 0.102 0.000 1.133 113 M CB -0.289 32.340 32.600 0.049 0.000 1.356 113 M HN 0.338 nan 8.290 nan 0.000 0.415 114 F N 0.636 120.674 119.950 0.147 0.000 2.134 114 F HA -0.132 4.394 4.527 -0.001 0.000 0.299 114 F C 2.646 178.510 175.800 0.106 0.000 1.097 114 F CA 1.557 59.639 58.000 0.136 0.000 1.264 114 F CB -0.708 38.361 39.000 0.115 0.000 1.001 114 F HN 0.268 nan 8.300 nan 0.000 0.479 115 A N -0.279 122.700 122.820 0.266 0.000 1.933 115 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 115 A C 1.727 179.384 177.584 0.122 0.000 1.175 115 A CA 2.159 54.295 52.037 0.165 0.000 0.628 115 A CB -0.604 18.469 19.000 0.122 0.000 0.814 115 A HN 0.298 nan 8.150 nan 0.000 0.444 116 D N -0.891 119.579 120.400 0.116 0.000 2.301 116 D HA 0.055 4.694 4.640 -0.001 0.000 0.206 116 D C 0.195 176.538 176.300 0.072 0.000 0.979 116 D CA 0.734 54.785 54.000 0.086 0.000 0.874 116 D CB -0.309 40.542 40.800 0.085 0.000 0.968 116 D HN 0.253 nan 8.370 nan 0.000 0.510 117 T N 2.005 116.609 114.554 0.082 0.000 2.761 117 T HA 0.190 4.540 4.350 -0.001 0.000 0.296 117 T C 0.299 175.009 174.700 0.017 0.000 0.934 117 T CA -0.260 61.849 62.100 0.014 0.000 1.091 117 T CB 1.266 70.126 68.868 -0.012 0.000 0.896 117 T HN -0.044 nan 8.240 nan 0.000 0.515 118 E N 1.412 121.600 120.200 -0.019 0.000 2.313 118 E HA 0.429 4.779 4.350 -0.001 0.000 0.276 118 E C 1.181 177.777 176.600 -0.007 0.000 1.031 118 E CA -0.023 56.378 56.400 0.001 0.000 0.857 118 E CB 0.921 30.613 29.700 -0.013 0.000 1.040 118 E HN 0.938 nan 8.360 nan 0.000 0.408 119 G N 2.589 111.416 108.800 0.045 0.000 2.195 119 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.246 119 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.246 119 G C -0.251 174.717 174.900 0.115 0.000 0.984 119 G CA -0.015 45.123 45.100 0.063 0.000 0.633 119 G HN 0.392 nan 8.290 nan 0.000 0.525 120 L N 2.428 123.724 121.223 0.121 0.000 2.305 120 L HA 0.803 5.142 4.340 -0.001 0.000 0.284 120 L C 0.233 177.339 176.870 0.392 0.000 1.013 120 L CA -0.228 54.731 54.840 0.199 0.000 0.819 120 L CB 1.852 43.936 42.059 0.040 0.000 1.227 120 L HN 0.694 nan 8.230 nan 0.000 0.417 121 S N 3.743 119.726 115.700 0.472 0.000 2.548 121 S HA 0.660 5.129 4.470 -0.001 0.000 0.286 121 S C -0.853 173.884 174.600 0.228 0.000 1.098 121 S CA -0.689 57.729 58.200 0.364 0.000 0.930 121 S CB 1.453 64.774 63.200 0.202 0.000 1.070 121 S HN 0.439 nan 8.310 nan 0.000 0.480 122 F N 2.901 122.583 119.950 -0.447 0.000 2.420 122 F HA 0.532 5.058 4.527 -0.001 0.000 0.342 122 F C -0.320 175.143 175.800 -0.562 0.000 1.113 122 F CA -0.593 57.004 58.000 -0.671 0.000 1.059 122 F CB 1.027 39.259 39.000 -1.279 0.000 1.128 122 F HN 0.736 nan 8.300 nan 0.000 0.475 123 H N 7.787 126.250 119.070 -1.011 0.000 2.887 123 H HA 0.231 4.786 4.556 -0.001 0.000 0.300 123 H C -0.532 174.190 175.328 -1.010 0.000 1.038 123 H CA -0.655 54.917 56.048 -0.793 0.000 1.352 123 H CB 1.662 31.184 29.762 -0.399 0.000 1.473 123 H HN 0.649 nan 8.280 nan 0.000 0.503 124 M N 3.249 122.293 119.600 -0.927 0.000 2.162 124 M HA 0.387 4.867 4.480 -0.001 0.000 0.356 124 M C 0.078 176.213 176.300 -0.275 0.000 1.303 124 M CA 0.630 55.559 55.300 -0.620 0.000 1.116 124 M CB 0.280 32.682 32.600 -0.329 0.000 1.632 124 M HN 0.926 nan 8.290 nan 0.000 0.469 125 G N 3.603 112.263 108.800 -0.234 0.000 2.362 125 G HA2 0.145 4.104 3.960 -0.001 0.000 0.288 125 G HA3 0.145 4.104 3.960 -0.001 0.000 0.288 125 G C -1.955 172.816 174.900 -0.214 0.000 1.305 125 G CA -1.057 43.966 45.100 -0.128 0.000 0.910 125 G HN 0.550 nan 8.290 nan 0.000 0.518 126 F N 1.628 121.541 119.950 -0.062 0.000 2.411 126 F HA 0.578 5.105 4.527 -0.001 0.000 0.355 126 F C 1.219 176.983 175.800 -0.061 0.000 1.117 126 F CA 0.512 58.476 58.000 -0.060 0.000 1.139 126 F CB 1.766 40.727 39.000 -0.065 0.000 1.120 126 F HN 0.661 nan 8.300 nan 0.000 0.493 127 G N 1.530 110.366 108.800 0.060 0.000 2.448 127 G HA2 0.702 4.661 3.960 -0.001 0.000 0.285 127 G HA3 0.702 4.661 3.960 -0.001 0.000 0.285 127 G C -1.276 173.646 174.900 0.036 0.000 1.176 127 G CA -0.385 44.728 45.100 0.020 0.000 0.852 127 G HN 0.925 nan 8.290 nan 0.000 0.530 128 A N 0.719 123.547 122.820 0.014 0.000 2.612 128 A HA 0.675 4.995 4.320 -0.001 0.000 0.293 128 A C -0.805 176.780 177.584 0.002 0.000 1.075 128 A CA -0.682 51.359 52.037 0.008 0.000 0.680 128 A CB 0.893 19.894 19.000 0.002 0.000 1.279 128 A HN 0.711 nan 8.150 nan 0.000 0.411 129 L N 1.150 122.373 121.223 0.001 0.000 2.379 129 L HA 0.424 4.763 4.340 -0.001 0.000 0.269 129 L C 0.942 177.816 176.870 0.007 0.000 1.084 129 L CA -0.626 54.216 54.840 0.004 0.000 0.802 129 L CB 1.133 43.194 42.059 0.004 0.000 1.175 129 L HN 0.839 nan 8.230 nan 0.000 0.448 130 Q N 0.830 120.638 119.800 0.014 0.000 2.619 130 Q HA 0.169 4.508 4.340 -0.001 0.000 0.230 130 Q C -0.593 175.421 176.000 0.024 0.000 0.871 130 Q CA 0.540 56.354 55.803 0.019 0.000 0.934 130 Q CB 0.998 29.751 28.738 0.024 0.000 1.183 130 Q HN 0.915 nan 8.270 nan 0.000 0.631 131 D N -2.221 118.200 120.400 0.034 0.000 2.759 131 D HA 0.454 5.094 4.640 -0.001 0.000 0.321 131 D C 0.060 176.381 176.300 0.034 0.000 1.267 131 D CA -0.126 53.899 54.000 0.042 0.000 0.933 131 D CB 0.106 40.945 40.800 0.065 0.000 1.431 131 D HN -0.049 nan 8.370 nan 0.000 0.504 132 A N -1.037 121.800 122.820 0.027 0.000 2.194 132 A HA -0.166 4.153 4.320 -0.001 0.000 0.220 132 A C 0.927 178.341 177.584 -0.283 0.000 1.162 132 A CA 1.252 53.231 52.037 -0.097 0.000 0.674 132 A CB -0.825 18.113 19.000 -0.104 0.000 0.789 132 A HN 0.610 nan 8.150 nan 0.000 0.470 133 H N -2.097 116.983 119.070 0.017 0.000 3.233 133 H HA 0.150 4.705 4.556 -0.001 0.000 0.263 133 H C -0.674 174.673 175.328 0.032 0.000 1.168 133 H CA 0.389 56.449 56.048 0.019 0.000 1.159 133 H CB 0.812 30.575 29.762 0.002 0.000 1.593 133 H HN 0.303 nan 8.280 nan 0.000 0.580 134 T N 2.069 116.687 114.554 0.107 0.000 2.890 134 T HA 0.344 4.694 4.350 -0.001 0.000 0.295 134 T C -0.201 174.522 174.700 0.039 0.000 0.993 134 T CA -0.405 61.740 62.100 0.075 0.000 0.979 134 T CB 2.483 71.391 68.868 0.067 0.000 0.967 134 T HN -0.150 nan 8.240 nan 0.000 0.441 135 V N 4.098 124.027 119.914 0.024 0.000 2.384 135 V HA 0.443 4.562 4.120 -0.001 0.000 0.287 135 V C -0.009 176.076 176.094 -0.015 0.000 1.020 135 V CA -0.750 61.547 62.300 -0.005 0.000 0.850 135 V CB 1.741 33.545 31.823 -0.031 0.000 0.987 135 V HN 0.676 nan 8.190 nan 0.000 0.436 136 V N 6.047 125.956 119.914 -0.008 0.000 2.407 136 V HA 0.344 4.463 4.120 -0.001 0.000 0.278 136 V C -0.000 176.088 176.094 -0.009 0.000 1.037 136 V CA -0.434 61.863 62.300 -0.005 0.000 0.900 136 V CB 1.976 33.803 31.823 0.006 0.000 0.983 136 V HN 0.629 nan 8.190 nan 0.000 0.459 137 V N 7.105 127.009 119.914 -0.017 0.000 2.348 137 V HA 0.423 4.542 4.120 -0.001 0.000 0.270 137 V C 0.459 176.564 176.094 0.018 0.000 1.037 137 V CA -0.518 61.775 62.300 -0.012 0.000 0.872 137 V CB 0.765 32.559 31.823 -0.049 0.000 1.002 137 V HN 0.777 nan 8.190 nan 0.000 0.464 138 R N 2.647 123.180 120.500 0.054 0.000 2.596 138 R HA 0.385 4.724 4.340 -0.001 0.000 0.267 138 R C 1.250 177.609 176.300 0.098 0.000 1.026 138 R CA -0.687 55.448 56.100 0.058 0.000 1.087 138 R CB 1.286 31.607 30.300 0.035 0.000 1.132 138 R HN 0.550 nan 8.270 nan 0.000 0.531 139 K N 0.247 120.684 120.400 0.062 0.000 2.057 139 K HA -0.077 4.242 4.320 -0.001 0.000 0.206 139 K C 0.560 177.232 176.600 0.119 0.000 1.050 139 K CA 1.410 57.741 56.287 0.073 0.000 0.935 139 K CB 0.184 32.702 32.500 0.031 0.000 0.715 139 K HN 0.576 nan 8.250 nan 0.000 0.439 140 S N -1.838 113.859 115.700 -0.006 0.000 2.811 140 S HA 0.173 4.642 4.470 -0.001 0.000 0.311 140 S C 0.665 174.875 174.600 -0.651 0.000 1.152 140 S CA -0.866 57.168 58.200 -0.276 0.000 0.864 140 S CB 1.459 64.514 63.200 -0.242 0.000 1.226 140 S HN 0.200 nan 8.310 nan 0.000 0.541 141 E N 0.226 119.674 120.200 -1.254 0.000 2.204 141 E HA -0.094 4.255 4.350 -0.001 0.000 0.194 141 E C -0.148 176.196 176.600 -0.427 0.000 0.989 141 E CA 0.790 56.606 56.400 -0.973 0.000 0.824 141 E CB -0.155 28.984 29.700 -0.934 0.000 0.756 141 E HN 0.684 nan 8.360 nan 0.000 0.477 142 D N 0.478 120.674 120.400 -0.341 0.000 2.451 142 D HA -0.040 4.599 4.640 -0.001 0.000 0.254 142 D C -1.895 174.288 176.300 -0.196 0.000 1.204 142 D CA -1.498 52.372 54.000 -0.217 0.000 0.896 142 D CB 1.185 41.896 40.800 -0.148 0.000 1.136 142 D HN -0.049 nan 8.370 nan 0.000 0.499 143 P HA -0.099 nan 4.420 nan 0.000 0.236 143 P C 0.019 177.147 177.300 -0.285 0.000 1.172 143 P CA 0.850 63.785 63.100 -0.276 0.000 0.759 143 P CB 0.122 31.611 31.700 -0.352 0.000 0.843 144 H N -2.182 116.857 119.070 -0.051 0.000 2.505 144 H HA 0.315 4.871 4.556 -0.001 0.000 0.286 144 H C 0.523 175.827 175.328 -0.039 0.000 1.072 144 H CA -0.188 55.837 56.048 -0.038 0.000 1.141 144 H CB 0.029 29.770 29.762 -0.035 0.000 1.550 144 H HN 0.044 nan 8.280 nan 0.000 0.547 145 S N 0.934 116.652 115.700 0.031 0.000 2.600 145 S HA 0.021 4.490 4.470 -0.001 0.000 0.265 145 S C 0.235 174.848 174.600 0.021 0.000 1.325 145 S CA -0.570 57.635 58.200 0.008 0.000 1.002 145 S CB 0.849 64.030 63.200 -0.033 0.000 0.921 145 S HN 0.231 nan 8.310 nan 0.000 0.554 146 D N 1.535 121.944 120.400 0.015 0.000 2.458 146 D HA 0.110 4.750 4.640 -0.001 0.000 0.243 146 D C -0.343 175.968 176.300 0.019 0.000 1.146 146 D CA 0.093 54.103 54.000 0.017 0.000 0.877 146 D CB 0.341 41.148 40.800 0.012 0.000 1.176 146 D HN 0.098 nan 8.370 nan 0.000 0.461 147 V N 4.676 124.602 119.914 0.019 0.000 2.439 147 V HA -0.010 4.109 4.120 -0.001 0.000 0.271 147 V C 1.660 177.764 176.094 0.017 0.000 1.040 147 V CA 0.011 62.322 62.300 0.018 0.000 1.002 147 V CB 0.600 32.434 31.823 0.018 0.000 1.000 147 V HN 0.488 nan 8.190 nan 0.000 0.477 148 L N 4.044 125.276 121.223 0.016 0.000 2.127 148 L HA 0.150 4.489 4.340 -0.001 0.000 0.203 148 L C 0.973 177.854 176.870 0.019 0.000 1.080 148 L CA 1.029 55.877 54.840 0.013 0.000 0.768 148 L CB 0.088 42.150 42.059 0.005 0.000 0.924 148 L HN 0.840 nan 8.230 nan 0.000 0.444 149 E N -1.961 118.250 120.200 0.017 0.000 2.407 149 E HA 0.341 4.690 4.350 -0.001 0.000 0.279 149 E C -1.332 175.276 176.600 0.014 0.000 1.012 149 E CA -0.775 55.641 56.400 0.028 0.000 0.800 149 E CB 1.473 31.207 29.700 0.057 0.000 1.276 149 E HN -0.286 nan 8.360 nan 0.000 0.452 150 T N 1.982 116.552 114.554 0.027 0.000 2.791 150 T HA 0.391 4.741 4.350 -0.001 0.000 0.288 150 T C -0.279 174.451 174.700 0.051 0.000 0.999 150 T CA -0.631 61.485 62.100 0.027 0.000 0.952 150 T CB 0.250 69.136 68.868 0.030 0.000 0.938 150 T HN 0.270 nan 8.240 nan 0.000 0.444 151 L N 3.376 124.620 121.223 0.034 0.000 2.262 151 L HA 0.430 4.769 4.340 -0.001 0.000 0.288 151 L C 0.137 177.093 176.870 0.142 0.000 1.035 151 L CA -0.907 53.993 54.840 0.100 0.000 0.820 151 L CB 0.690 42.693 42.059 -0.094 0.000 1.204 151 L HN 0.562 nan 8.230 nan 0.000 0.424 152 D N 2.352 122.863 120.400 0.184 0.000 2.339 152 D HA 0.245 4.885 4.640 -0.001 0.000 0.241 152 D C -0.278 176.146 176.300 0.207 0.000 1.183 152 D CA 0.196 54.283 54.000 0.145 0.000 0.859 152 D CB 1.074 41.918 40.800 0.074 0.000 1.067 152 D HN 0.430 nan 8.370 nan 0.000 0.484 153 T N 2.147 116.827 114.554 0.209 0.000 2.906 153 T HA 0.262 4.611 4.350 -0.001 0.000 0.295 153 T C 0.792 175.630 174.700 0.230 0.000 1.075 153 T CA -0.553 61.688 62.100 0.236 0.000 1.005 153 T CB 1.610 70.608 68.868 0.216 0.000 1.136 153 T HN 0.390 nan 8.240 nan 0.000 0.498 154 E N 1.099 121.415 120.200 0.193 0.000 2.033 154 E HA 0.053 4.402 4.350 -0.001 0.000 0.189 154 E C -0.491 175.980 176.600 -0.216 0.000 0.979 154 E CA 1.019 57.443 56.400 0.040 0.000 0.802 154 E CB 0.225 29.922 29.700 -0.005 0.000 0.763 154 E HN 0.554 nan 8.360 nan 0.000 0.449 155 Y N -0.508 119.915 120.300 0.205 0.000 2.485 155 Y HA 0.442 4.991 4.550 -0.001 0.000 0.345 155 Y C -0.234 175.777 175.900 0.185 0.000 0.998 155 Y CA -0.723 57.500 58.100 0.204 0.000 1.059 155 Y CB 1.431 40.082 38.460 0.319 0.000 1.234 155 Y HN -0.137 nan 8.280 nan 0.000 0.461 156 I N 4.099 124.861 120.570 0.320 0.000 2.406 156 I HA 0.305 4.474 4.170 -0.001 0.000 0.290 156 I C -1.358 174.868 176.117 0.183 0.000 0.999 156 I CA -0.859 60.556 61.300 0.191 0.000 1.124 156 I CB 1.704 39.758 38.000 0.090 0.000 1.289 156 I HN 0.297 nan 8.210 nan 0.000 0.441 157 L N 8.401 129.673 121.223 0.082 0.000 2.305 157 L HA 0.579 4.918 4.340 -0.001 0.000 0.284 157 L C -0.728 176.117 176.870 -0.041 0.000 1.013 157 L CA -0.158 54.641 54.840 -0.069 0.000 0.819 157 L CB 1.138 43.018 42.059 -0.298 0.000 1.227 157 L HN 0.400 nan 8.230 nan 0.000 0.417 158 I N 5.735 126.287 120.570 -0.029 0.000 2.312 158 I HA 0.504 4.673 4.170 -0.001 0.000 0.291 158 I C 0.516 176.622 176.117 -0.018 0.000 1.031 158 I CA 0.104 61.398 61.300 -0.011 0.000 1.293 158 I CB 1.357 39.360 38.000 0.005 0.000 1.403 158 I HN 0.826 nan 8.210 nan 0.000 0.484 159 A N 3.537 126.354 122.820 -0.006 0.000 3.045 159 A HA 0.226 4.546 4.320 -0.001 0.000 0.244 159 A C 0.919 178.519 177.584 0.028 0.000 0.917 159 A CA -0.303 51.738 52.037 0.007 0.000 1.075 159 A CB -0.373 18.624 19.000 -0.005 0.000 1.202 159 A HN 0.714 nan 8.150 nan 0.000 0.486 160 T N -3.084 111.490 114.554 0.033 0.000 3.148 160 T HA 0.425 4.774 4.350 -0.001 0.000 0.253 160 T C 1.399 176.145 174.700 0.078 0.000 1.134 160 T CA 1.047 63.173 62.100 0.043 0.000 1.051 160 T CB -0.257 68.629 68.868 0.031 0.000 0.959 160 T HN 1.987 nan 8.240 nan 0.000 0.525 161 G N 1.836 110.686 108.800 0.083 0.000 2.564 161 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.273 161 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.273 161 G C 0.041 175.028 174.900 0.146 0.000 1.242 161 G CA 0.185 45.354 45.100 0.114 0.000 0.951 161 G HN 1.483 nan 8.290 nan 0.000 0.564 162 S N -1.456 114.359 115.700 0.192 0.000 2.810 162 S HA 0.823 5.292 4.470 -0.001 0.000 0.315 162 S C -0.827 174.001 174.600 0.379 0.000 1.138 162 S CA 0.126 58.465 58.200 0.232 0.000 0.889 162 S CB 2.681 65.989 63.200 0.179 0.000 1.236 162 S HN 1.718 nan 8.310 nan 0.000 0.548 163 W N 0.818 122.161 121.300 0.071 0.000 3.479 163 W HA 0.381 5.040 4.660 -0.001 0.000 0.304 163 W C -3.430 173.119 176.519 0.050 0.000 1.243 163 W CA -2.049 55.336 57.345 0.066 0.000 1.202 163 W CB 1.803 31.306 29.460 0.072 0.000 1.346 163 W HN 0.493 nan 8.180 nan 0.000 0.539 164 P HA 0.034 nan 4.420 nan 0.000 0.267 164 P C 0.175 177.426 177.300 -0.081 0.000 1.205 164 P CA 0.754 63.708 63.100 -0.244 0.000 0.765 164 P CB 0.669 32.117 31.700 -0.419 0.000 0.828 165 T N 2.038 116.590 114.554 -0.003 0.000 2.899 165 T HA 0.364 4.713 4.350 -0.001 0.000 0.295 165 T C 0.328 175.033 174.700 0.008 0.000 1.033 165 T CA -0.658 61.466 62.100 0.040 0.000 1.084 165 T CB 0.861 69.760 68.868 0.051 0.000 0.979 165 T HN 0.214 nan 8.240 nan 0.000 0.532 166 R N 0.951 121.468 120.500 0.029 0.000 2.797 166 R HA 0.460 4.799 4.340 -0.001 0.000 0.251 166 R C 0.829 177.140 176.300 0.019 0.000 1.107 166 R CA -1.025 55.083 56.100 0.014 0.000 1.084 166 R CB 0.882 31.197 30.300 0.024 0.000 1.205 166 R HN 0.494 nan 8.270 nan 0.000 0.515 167 L N 0.939 122.170 121.223 0.013 0.000 2.341 167 L HA 0.165 4.504 4.340 -0.001 0.000 0.214 167 L C 0.639 177.523 176.870 0.023 0.000 1.115 167 L CA 1.500 56.351 54.840 0.017 0.000 0.820 167 L CB -0.410 41.656 42.059 0.012 0.000 0.944 167 L HN 1.047 nan 8.230 nan 0.000 0.452 168 G N 0.306 109.121 108.800 0.024 0.000 2.359 168 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.298 168 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.298 168 G C -0.254 174.661 174.900 0.025 0.000 1.030 168 G CA 0.453 45.568 45.100 0.025 0.000 1.149 168 G HN 0.270 nan 8.290 nan 0.000 0.512 169 V N 1.532 121.463 119.914 0.029 0.000 2.888 169 V HA 0.564 4.683 4.120 -0.001 0.000 0.309 169 V C -2.031 174.091 176.094 0.046 0.000 1.114 169 V CA -1.634 60.685 62.300 0.031 0.000 0.940 169 V CB 2.773 34.611 31.823 0.026 0.000 1.021 169 V HN 0.230 nan 8.190 nan 0.000 0.426 170 P HA 0.087 nan 4.420 nan 0.000 0.253 170 P C 0.792 178.162 177.300 0.116 0.000 1.159 170 P CA 1.673 64.814 63.100 0.068 0.000 0.779 170 P CB -0.060 31.665 31.700 0.042 0.000 0.745 171 G N 3.428 112.342 108.800 0.190 0.000 2.141 171 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.231 171 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.231 171 G C 0.862 175.949 174.900 0.311 0.000 0.984 171 G CA 0.258 45.591 45.100 0.389 0.000 0.660 171 G HN 0.542 nan 8.290 nan 0.000 0.525 172 D N 1.317 121.796 120.400 0.132 0.000 2.149 172 D HA -0.162 4.478 4.640 -0.001 0.000 0.198 172 D C 2.139 178.455 176.300 0.027 0.000 0.990 172 D CA 1.524 55.564 54.000 0.066 0.000 0.839 172 D CB -0.047 40.773 40.800 0.033 0.000 0.948 172 D HN 0.613 nan 8.370 nan 0.000 0.460 173 E N 0.116 120.281 120.200 -0.058 0.000 2.472 173 E HA -0.157 4.193 4.350 -0.001 0.000 0.200 173 E C 1.587 178.039 176.600 -0.247 0.000 1.046 173 E CA 0.333 56.629 56.400 -0.173 0.000 0.871 173 E CB -1.025 28.520 29.700 -0.258 0.000 0.806 173 E HN 0.385 nan 8.360 nan 0.000 0.533 174 F N 1.040 120.990 119.950 -0.001 0.000 2.780 174 F HA 0.100 4.627 4.527 -0.001 0.000 0.299 174 F C 1.087 176.871 175.800 -0.026 0.000 1.146 174 F CA -0.222 57.774 58.000 -0.007 0.000 1.428 174 F CB 0.074 39.071 39.000 -0.005 0.000 1.115 174 F HN -0.040 nan 8.300 nan 0.000 0.583 175 C N 1.121 120.478 119.300 0.093 0.000 2.351 175 C HA 0.653 5.112 4.460 -0.001 0.000 0.359 175 C C 0.635 175.609 174.990 -0.026 0.000 1.193 175 C CA -1.360 57.667 59.018 0.015 0.000 2.270 175 C CB 0.640 28.373 27.740 -0.012 0.000 2.369 175 C HN 0.308 nan 8.230 nan 0.000 0.553 176 I N 0.236 120.764 120.570 -0.070 0.000 2.982 176 I HA 0.839 5.008 4.170 -0.001 0.000 0.312 176 I C 0.264 176.280 176.117 -0.169 0.000 1.041 176 I CA -0.127 61.114 61.300 -0.099 0.000 1.053 176 I CB 1.885 39.832 38.000 -0.090 0.000 1.248 176 I HN 0.749 nan 8.210 nan 0.000 0.471 177 T N -1.028 113.388 114.554 -0.229 0.000 2.718 177 T HA 0.322 4.671 4.350 -0.001 0.000 0.267 177 T C 1.107 175.555 174.700 -0.420 0.000 0.957 177 T CA 0.011 61.922 62.100 -0.315 0.000 1.025 177 T CB 0.921 69.581 68.868 -0.346 0.000 1.355 177 T HN 0.807 nan 8.240 nan 0.000 0.572 178 S N 1.106 116.511 115.700 -0.492 0.000 2.370 178 S HA -0.209 4.260 4.470 -0.001 0.000 0.226 178 S C 1.752 176.169 174.600 -0.306 0.000 1.033 178 S CA 1.353 59.190 58.200 -0.604 0.000 1.011 178 S CB -1.140 61.852 63.200 -0.347 0.000 0.852 178 S HN 0.663 nan 8.310 nan 0.000 0.457 179 N N 2.259 120.756 118.700 -0.339 0.000 2.021 179 N HA -0.135 4.604 4.740 -0.001 0.000 0.198 179 N C 1.736 177.107 175.510 -0.233 0.000 1.041 179 N CA 2.065 54.817 53.050 -0.497 0.000 0.862 179 N CB -0.691 36.928 38.487 -1.448 0.000 1.048 179 N HN 0.586 nan 8.380 nan 0.000 0.427 180 E N 0.415 120.461 120.200 -0.255 0.000 2.208 180 E HA 0.098 4.447 4.350 -0.001 0.000 0.193 180 E C 1.880 178.609 176.600 0.216 0.000 0.988 180 E CA 0.811 57.296 56.400 0.142 0.000 0.828 180 E CB -0.269 29.478 29.700 0.078 0.000 0.763 180 E HN 0.384 nan 8.360 nan 0.000 0.478 181 A N 0.228 123.056 122.820 0.013 0.000 1.940 181 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 181 A C 1.636 179.321 177.584 0.169 0.000 1.176 181 A CA 1.050 53.119 52.037 0.053 0.000 0.631 181 A CB -0.738 18.119 19.000 -0.238 0.000 0.814 181 A HN 0.242 nan 8.150 nan 0.000 0.446 182 F N -2.110 117.927 119.950 0.145 0.000 2.546 182 F HA -0.042 4.484 4.527 -0.002 0.000 0.298 182 F C 0.964 176.562 175.800 -0.336 0.000 1.120 182 F CA 0.950 58.873 58.000 -0.129 0.000 1.456 182 F CB -0.259 38.535 39.000 -0.343 0.000 1.088 182 F HN 0.344 nan 8.300 nan 0.000 0.572 183 Y N -1.121 119.436 120.300 0.429 0.000 2.707 183 Y HA 0.322 4.872 4.550 -0.001 0.000 0.249 183 Y C 0.310 176.417 175.900 0.345 0.000 1.166 183 Y CA -0.895 57.421 58.100 0.361 0.000 1.184 183 Y CB -0.251 38.419 38.460 0.351 0.000 1.240 183 Y HN -0.269 nan 8.280 nan 0.000 0.547 184 L N 1.311 122.838 121.223 0.506 0.000 2.499 184 L HA -0.030 4.309 4.340 -0.001 0.000 0.273 184 L C 1.693 178.850 176.870 0.479 0.000 1.195 184 L CA 0.437 55.519 54.840 0.402 0.000 0.882 184 L CB 0.930 43.148 42.059 0.265 0.000 1.133 184 L HN 0.365 nan 8.230 nan 0.000 0.483 185 E N 1.587 121.960 120.200 0.287 0.000 2.051 185 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 185 E C -0.055 176.710 176.600 0.274 0.000 0.991 185 E CA 1.101 57.659 56.400 0.263 0.000 0.799 185 E CB 0.418 30.213 29.700 0.159 0.000 0.748 185 E HN 0.603 nan 8.360 nan 0.000 0.449 186 D N -1.341 119.097 120.400 0.063 0.000 2.527 186 D HA 0.319 4.958 4.640 -0.001 0.000 0.233 186 D C -1.299 174.641 176.300 -0.599 0.000 1.063 186 D CA -0.372 53.561 54.000 -0.111 0.000 0.880 186 D CB 1.867 42.642 40.800 -0.042 0.000 1.457 186 D HN 0.129 nan 8.370 nan 0.000 0.475 187 A N 2.724 125.070 122.820 -0.790 0.000 2.444 187 A HA 0.353 4.672 4.320 -0.001 0.000 0.273 187 A C -2.047 175.308 177.584 -0.382 0.000 1.136 187 A CA -0.816 50.719 52.037 -0.838 0.000 0.799 187 A CB -0.261 18.538 19.000 -0.334 0.000 1.081 187 A HN 0.253 nan 8.150 nan 0.000 0.509 188 P HA 0.030 nan 4.420 nan 0.000 0.266 188 P C 0.283 177.448 177.300 -0.225 0.000 1.195 188 P CA -0.021 62.896 63.100 -0.306 0.000 0.768 188 P CB 0.941 32.382 31.700 -0.431 0.000 0.838 189 K N 2.897 123.179 120.400 -0.195 0.000 2.098 189 K HA -0.003 4.316 4.320 -0.001 0.000 0.203 189 K C 0.500 176.897 176.600 -0.338 0.000 1.051 189 K CA 0.728 56.903 56.287 -0.187 0.000 0.957 189 K CB 0.253 32.675 32.500 -0.130 0.000 0.738 189 K HN 0.340 nan 8.250 nan 0.000 0.447 190 R N 1.168 121.444 120.500 -0.373 0.000 2.352 190 R HA 0.239 4.578 4.340 -0.001 0.000 0.304 190 R C -1.123 175.052 176.300 -0.208 0.000 1.104 190 R CA -0.589 55.173 56.100 -0.564 0.000 0.991 190 R CB 1.366 31.369 30.300 -0.494 0.000 1.140 190 R HN 0.087 nan 8.270 nan 0.000 0.540 191 M N 3.551 123.005 119.600 -0.242 0.000 2.336 191 M HA 0.418 4.898 4.480 -0.001 0.000 0.342 191 M C -1.756 174.377 176.300 -0.279 0.000 1.128 191 M CA -1.325 53.805 55.300 -0.285 0.000 1.016 191 M CB 1.378 33.709 32.600 -0.449 0.000 1.665 191 M HN 0.460 nan 8.290 nan 0.000 0.445 192 L N 5.724 126.651 121.223 -0.495 0.000 2.349 192 L HA 0.647 4.987 4.340 -0.001 0.000 0.278 192 L C -1.743 174.925 176.870 -0.336 0.000 0.996 192 L CA -0.016 54.461 54.840 -0.605 0.000 0.825 192 L CB 1.441 42.772 42.059 -1.213 0.000 1.243 192 L HN 0.877 nan 8.230 nan 0.000 0.412 193 C N 4.896 124.084 119.300 -0.188 0.000 2.264 193 C HA 0.657 5.116 4.460 -0.001 0.000 0.324 193 C C 0.075 175.031 174.990 -0.056 0.000 1.267 193 C CA -1.023 57.935 59.018 -0.099 0.000 1.618 193 C CB 0.650 28.385 27.740 -0.009 0.000 2.278 193 C HN 0.569 nan 8.230 nan 0.000 0.499 194 V N 4.091 123.974 119.914 -0.050 0.000 2.439 194 V HA 0.913 5.032 4.120 -0.001 0.000 0.282 194 V C 0.678 176.793 176.094 0.035 0.000 1.039 194 V CA 0.686 62.995 62.300 0.013 0.000 0.913 194 V CB 0.686 32.514 31.823 0.009 0.000 0.983 194 V HN 1.346 nan 8.190 nan 0.000 0.460 195 G N 3.289 112.158 108.800 0.115 0.000 2.381 195 G HA2 0.411 4.370 3.960 -0.001 0.000 0.672 195 G HA3 0.411 4.370 3.960 -0.001 0.000 0.672 195 G C 0.011 174.933 174.900 0.036 0.000 1.324 195 G CA -0.206 44.977 45.100 0.138 0.000 0.975 195 G HN 1.258 nan 8.290 nan 0.000 0.593 196 G N -0.796 107.902 108.800 -0.169 0.000 4.385 196 G HA2 0.684 4.643 3.960 -0.001 0.000 0.283 196 G HA3 0.684 4.643 3.960 -0.001 0.000 0.283 196 G C 0.646 175.354 174.900 -0.319 0.000 1.020 196 G CA 1.180 45.913 45.100 -0.612 0.000 0.790 196 G HN 1.517 nan 8.290 nan 0.000 0.420 197 G N -0.234 108.504 108.800 -0.103 0.000 2.580 197 G HA2 0.379 4.338 3.960 -0.001 0.000 0.278 197 G HA3 0.379 4.338 3.960 -0.001 0.000 0.278 197 G C 0.894 175.813 174.900 0.031 0.000 1.212 197 G CA -0.126 44.997 45.100 0.039 0.000 0.939 197 G HN 0.335 nan 8.290 nan 0.000 0.513 198 Y N -0.694 119.614 120.300 0.013 0.000 2.207 198 Y HA -0.116 4.433 4.550 -0.001 0.000 0.287 198 Y C 2.291 178.219 175.900 0.046 0.000 1.156 198 Y CA 1.339 59.435 58.100 -0.006 0.000 1.182 198 Y CB -0.638 37.857 38.460 0.059 0.000 0.979 198 Y HN 0.261 nan 8.280 nan 0.000 0.521 199 I N 1.056 121.187 120.570 -0.732 0.000 2.179 199 I HA -0.310 3.860 4.170 -0.001 0.000 0.242 199 I C 2.862 178.966 176.117 -0.021 0.000 1.088 199 I CA 1.423 62.472 61.300 -0.418 0.000 1.357 199 I CB -0.799 36.950 38.000 -0.419 0.000 1.051 199 I HN 0.430 nan 8.210 nan 0.000 0.409 200 A N 0.428 123.210 122.820 -0.063 0.000 1.883 200 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 200 A C 2.423 180.028 177.584 0.034 0.000 1.186 200 A CA 1.983 54.018 52.037 -0.003 0.000 0.624 200 A CB -1.003 17.973 19.000 -0.040 0.000 0.822 200 A HN 0.254 nan 8.150 nan 0.000 0.444 201 V N -0.091 119.813 119.914 -0.017 0.000 2.307 201 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 201 V C 2.404 178.498 176.094 0.000 0.000 1.045 201 V CA 2.274 64.560 62.300 -0.023 0.000 1.024 201 V CB -0.887 30.890 31.823 -0.077 0.000 0.651 201 V HN 0.640 nan 8.190 nan 0.000 0.449 202 E N -0.574 119.620 120.200 -0.009 0.000 2.077 202 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 202 E C 2.069 178.580 176.600 -0.148 0.000 0.989 202 E CA 1.471 57.831 56.400 -0.067 0.000 0.800 202 E CB -0.194 29.453 29.700 -0.088 0.000 0.746 202 E HN 0.584 nan 8.360 nan 0.000 0.452 203 F N 0.695 120.587 119.950 -0.097 0.000 2.163 203 F HA -0.075 4.451 4.527 -0.001 0.000 0.297 203 F C 2.390 178.192 175.800 0.003 0.000 1.094 203 F CA 0.941 58.860 58.000 -0.135 0.000 1.290 203 F CB -0.465 38.479 39.000 -0.093 0.000 1.017 203 F HN -0.011 nan 8.300 nan 0.000 0.483 204 A N 0.274 123.247 122.820 0.255 0.000 1.917 204 A HA -0.197 4.123 4.320 -0.001 0.000 0.219 204 A C 2.537 180.214 177.584 0.155 0.000 1.182 204 A CA 2.040 54.208 52.037 0.218 0.000 0.633 204 A CB -1.665 17.405 19.000 0.117 0.000 0.819 204 A HN 0.425 nan 8.150 nan 0.000 0.448 205 G N -0.428 108.413 108.800 0.069 0.000 2.422 205 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.218 205 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.218 205 G C 1.505 176.426 174.900 0.035 0.000 1.140 205 G CA 1.042 46.165 45.100 0.038 0.000 0.775 205 G HN 0.507 nan 8.290 nan 0.000 0.545 206 I N -0.328 120.210 120.570 -0.053 0.000 2.233 206 I HA -0.052 4.118 4.170 -0.001 0.000 0.243 206 I C 2.341 178.489 176.117 0.051 0.000 1.093 206 I CA 0.767 62.008 61.300 -0.098 0.000 1.380 206 I CB -0.244 37.511 38.000 -0.408 0.000 1.067 206 I HN 0.042 nan 8.210 nan 0.000 0.413 207 F N 0.981 121.044 119.950 0.187 0.000 2.186 207 F HA -0.188 4.338 4.527 -0.001 0.000 0.299 207 F C 2.301 178.176 175.800 0.124 0.000 1.090 207 F CA 1.325 59.411 58.000 0.143 0.000 1.307 207 F CB -1.105 37.920 39.000 0.042 0.000 1.019 207 F HN 0.122 nan 8.300 nan 0.000 0.489 208 N N 0.259 119.118 118.700 0.265 0.000 2.272 208 N HA -0.115 4.624 4.740 -0.001 0.000 0.185 208 N C 2.031 177.624 175.510 0.138 0.000 1.014 208 N CA 1.377 54.529 53.050 0.170 0.000 0.870 208 N CB -0.483 38.078 38.487 0.123 0.000 0.975 208 N HN 0.255 nan 8.380 nan 0.000 0.433 209 G N -2.342 106.558 108.800 0.166 0.000 2.492 209 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.214 209 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.214 209 G C 0.731 175.629 174.900 -0.002 0.000 1.147 209 G CA 0.205 45.358 45.100 0.087 0.000 0.809 209 G HN 0.358 nan 8.290 nan 0.000 0.533 210 Y N 1.155 121.560 120.300 0.175 0.000 2.467 210 Y HA 0.245 4.794 4.550 -0.001 0.000 0.250 210 Y C 1.139 177.142 175.900 0.173 0.000 1.155 210 Y CA -0.711 57.531 58.100 0.237 0.000 1.249 210 Y CB 0.332 39.068 38.460 0.461 0.000 1.146 210 Y HN 0.101 nan 8.280 nan 0.000 0.524 211 K N 1.876 122.403 120.400 0.212 0.000 2.485 211 K HA 0.102 4.422 4.320 -0.001 0.000 0.277 211 K C -2.640 174.004 176.600 0.074 0.000 0.990 211 K CA -1.295 55.057 56.287 0.108 0.000 0.994 211 K CB -0.132 32.416 32.500 0.079 0.000 0.906 211 K HN -0.040 nan 8.250 nan 0.000 0.488 212 P HA 0.044 nan 4.420 nan 0.000 0.289 212 P C -0.267 177.052 177.300 0.032 0.000 1.299 212 P CA -0.813 62.310 63.100 0.037 0.000 0.766 212 P CB 0.412 32.125 31.700 0.021 0.000 1.226 213 C N -0.862 118.457 119.300 0.031 0.000 2.634 213 C HA 0.331 4.790 4.460 -0.001 0.000 0.417 213 C C 2.085 177.099 174.990 0.041 0.000 1.334 213 C CA 1.757 60.796 59.018 0.034 0.000 1.829 213 C CB -1.208 26.550 27.740 0.029 0.000 2.665 213 C HN 0.971 nan 8.230 nan 0.000 0.614 214 G N 2.547 111.381 108.800 0.057 0.000 2.196 214 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.268 214 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.268 214 G C 0.529 175.513 174.900 0.140 0.000 0.975 214 G CA 0.476 45.628 45.100 0.088 0.000 0.648 214 G HN 1.354 nan 8.290 nan 0.000 0.538 215 G N -0.379 108.469 108.800 0.081 0.000 2.594 215 G HA2 0.640 4.599 3.960 -0.001 0.000 0.243 215 G HA3 0.640 4.599 3.960 -0.001 0.000 0.243 215 G C -0.300 174.685 174.900 0.142 0.000 1.229 215 G CA 0.358 45.472 45.100 0.025 0.000 0.843 215 G HN 1.653 nan 8.290 nan 0.000 0.578 216 Y N -2.065 118.255 120.300 0.034 0.000 2.624 216 Y HA 0.639 5.188 4.550 -0.001 0.000 0.334 216 Y C -1.313 174.625 175.900 0.064 0.000 1.155 216 Y CA -1.670 56.457 58.100 0.046 0.000 1.046 216 Y CB 1.494 39.977 38.460 0.038 0.000 1.316 216 Y HN 0.718 nan 8.280 nan 0.000 0.457 217 V N 2.265 122.320 119.914 0.234 0.000 2.531 217 V HA 0.602 4.721 4.120 -0.001 0.000 0.301 217 V C -1.694 174.514 176.094 0.190 0.000 1.034 217 V CA -0.333 62.054 62.300 0.146 0.000 0.865 217 V CB 1.655 33.544 31.823 0.111 0.000 0.995 217 V HN 0.868 nan 8.190 nan 0.000 0.424 218 D N 5.386 125.882 120.400 0.160 0.000 2.217 218 D HA 0.449 5.088 4.640 -0.001 0.000 0.243 218 D C -0.524 175.787 176.300 0.018 0.000 1.054 218 D CA 0.168 54.237 54.000 0.115 0.000 0.838 218 D CB 2.295 43.208 40.800 0.188 0.000 1.162 218 D HN 0.622 nan 8.370 nan 0.000 0.472 219 L N 2.403 123.641 121.223 0.024 0.000 2.280 219 L HA 0.376 4.715 4.340 -0.001 0.000 0.287 219 L C -0.922 175.962 176.870 0.023 0.000 1.023 219 L CA -0.588 54.261 54.840 0.015 0.000 0.819 219 L CB 0.753 42.823 42.059 0.018 0.000 1.212 219 L HN 0.461 nan 8.230 nan 0.000 0.420 220 C N 5.897 125.219 119.300 0.036 0.000 2.281 220 C HA 0.536 4.996 4.460 -0.001 0.000 0.323 220 C C -0.874 174.211 174.990 0.158 0.000 1.270 220 C CA -0.473 58.583 59.018 0.063 0.000 1.559 220 C CB 0.111 27.903 27.740 0.087 0.000 2.239 220 C HN 0.756 nan 8.230 nan 0.000 0.488 221 Y N 6.055 126.351 120.300 -0.008 0.000 2.462 221 Y HA 0.549 5.099 4.550 -0.001 0.000 0.346 221 Y C 1.123 177.029 175.900 0.010 0.000 0.976 221 Y CA -1.107 56.996 58.100 0.006 0.000 1.044 221 Y CB 1.347 39.809 38.460 0.004 0.000 1.230 221 Y HN 0.797 nan 8.280 nan 0.000 0.455 222 R N 1.917 122.109 120.500 -0.513 0.000 2.275 222 R HA 0.342 4.681 4.340 -0.001 0.000 0.199 222 R C 0.568 176.525 176.300 -0.573 0.000 0.989 222 R CA 0.644 56.489 56.100 -0.425 0.000 1.016 222 R CB 0.058 30.207 30.300 -0.252 0.000 0.918 222 R HN 0.651 nan 8.270 nan 0.000 0.473 223 G N -0.021 108.078 108.800 -1.169 0.000 2.613 223 G HA2 0.131 4.090 3.960 -0.001 0.000 0.303 223 G HA3 0.131 4.090 3.960 -0.001 0.000 0.303 223 G C -0.582 174.222 174.900 -0.160 0.000 1.312 223 G CA -0.529 44.220 45.100 -0.585 0.000 1.036 223 G HN -0.077 nan 8.290 nan 0.000 0.513 224 D N -1.195 119.217 120.400 0.020 0.000 2.123 224 D HA 0.034 4.674 4.640 -0.001 0.000 0.200 224 D C 0.656 177.044 176.300 0.148 0.000 0.976 224 D CA 0.941 54.983 54.000 0.070 0.000 0.831 224 D CB 0.257 41.088 40.800 0.052 0.000 0.974 224 D HN 0.009 nan 8.370 nan 0.000 0.469 225 L N 1.020 122.382 121.223 0.231 0.000 2.431 225 L HA 0.347 4.686 4.340 -0.001 0.000 0.266 225 L C -0.417 176.552 176.870 0.164 0.000 0.978 225 L CA -1.003 53.939 54.840 0.170 0.000 0.822 225 L CB 2.300 44.418 42.059 0.098 0.000 1.310 225 L HN -0.095 nan 8.230 nan 0.000 0.409 226 I N 1.775 122.328 120.570 -0.029 0.000 2.938 226 I HA 0.201 4.370 4.170 -0.001 0.000 0.285 226 I C 0.226 176.217 176.117 -0.209 0.000 1.182 226 I CA -0.366 60.735 61.300 -0.333 0.000 1.388 226 I CB 0.455 38.285 38.000 -0.283 0.000 1.390 226 I HN 0.700 nan 8.210 nan 0.000 0.600 227 L N 2.220 123.290 121.223 -0.255 0.000 3.573 227 L HA -0.166 4.174 4.340 -0.001 0.000 0.578 227 L C 0.343 177.332 176.870 0.198 0.000 1.299 227 L CA 0.292 55.098 54.840 -0.057 0.000 0.914 227 L CB -1.482 40.386 42.059 -0.318 0.000 1.563 227 L HN 0.763 nan 8.230 nan 0.000 0.860 228 R N 0.607 121.203 120.500 0.160 0.000 2.585 228 R HA 0.257 4.597 4.340 -0.001 0.000 0.275 228 R C 1.423 177.842 176.300 0.198 0.000 1.018 228 R CA 1.217 57.426 56.100 0.182 0.000 1.072 228 R CB 0.361 30.764 30.300 0.172 0.000 0.953 228 R HN 0.604 nan 8.270 nan 0.000 0.419 229 G N 1.852 110.714 108.800 0.103 0.000 2.194 229 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.236 229 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.236 229 G C -0.160 174.629 174.900 -0.185 0.000 0.987 229 G CA -0.453 44.620 45.100 -0.046 0.000 0.635 229 G HN 0.455 nan 8.290 nan 0.000 0.520 230 F N 1.245 121.179 119.950 -0.027 0.000 2.411 230 F HA 0.529 5.055 4.527 -0.001 0.000 0.324 230 F C 0.793 176.519 175.800 -0.124 0.000 1.086 230 F CA -0.745 57.221 58.000 -0.056 0.000 1.028 230 F CB 0.673 39.649 39.000 -0.040 0.000 1.284 230 F HN -0.015 nan 8.300 nan 0.000 0.501 231 D N 0.874 121.254 120.400 -0.034 0.000 2.487 231 D HA -0.058 4.581 4.640 -0.001 0.000 0.243 231 D C 0.930 177.214 176.300 -0.027 0.000 1.154 231 D CA 0.411 54.296 54.000 -0.190 0.000 0.876 231 D CB 1.220 41.809 40.800 -0.353 0.000 1.161 231 D HN 0.586 nan 8.370 nan 0.000 0.478 232 T N 3.950 118.496 114.554 -0.013 0.000 2.720 232 T HA -0.166 4.183 4.350 -0.001 0.000 0.268 232 T C 1.483 176.195 174.700 0.021 0.000 1.037 232 T CA 0.921 63.035 62.100 0.023 0.000 1.144 232 T CB 0.090 68.982 68.868 0.039 0.000 0.864 232 T HN 0.483 nan 8.240 nan 0.000 0.444 233 E N 0.682 120.897 120.200 0.024 0.000 2.106 233 E HA -0.034 4.315 4.350 -0.001 0.000 0.192 233 E C 2.497 179.098 176.600 0.003 0.000 0.984 233 E CA 0.507 56.922 56.400 0.026 0.000 0.806 233 E CB -0.595 29.137 29.700 0.053 0.000 0.750 233 E HN 0.325 nan 8.360 nan 0.000 0.458 234 V N 1.349 121.260 119.914 -0.005 0.000 2.295 234 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 234 V C 2.369 178.432 176.094 -0.051 0.000 1.049 234 V CA 1.841 64.124 62.300 -0.028 0.000 1.024 234 V CB -0.391 31.431 31.823 -0.003 0.000 0.648 234 V HN 0.183 nan 8.190 nan 0.000 0.447 235 R N 0.033 120.513 120.500 -0.033 0.000 2.081 235 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 235 R C 2.388 178.662 176.300 -0.043 0.000 1.131 235 R CA 1.497 57.565 56.100 -0.053 0.000 0.960 235 R CB -0.336 29.956 30.300 -0.014 0.000 0.856 235 R HN 0.464 nan 8.270 nan 0.000 0.436 236 K N -0.178 120.210 120.400 -0.020 0.000 2.057 236 K HA -0.052 4.268 4.320 -0.001 0.000 0.206 236 K C 2.283 178.870 176.600 -0.022 0.000 1.050 236 K CA 1.344 57.623 56.287 -0.013 0.000 0.935 236 K CB -0.120 32.380 32.500 0.001 0.000 0.715 236 K HN 0.004 nan 8.250 nan 0.000 0.439 237 S N 0.831 116.513 115.700 -0.030 0.000 2.406 237 S HA -0.065 4.404 4.470 -0.001 0.000 0.228 237 S C 1.806 176.375 174.600 -0.051 0.000 1.020 237 S CA 0.602 58.779 58.200 -0.038 0.000 0.965 237 S CB -0.047 63.124 63.200 -0.048 0.000 0.798 237 S HN 0.211 nan 8.310 nan 0.000 0.488 238 L N 1.351 122.532 121.223 -0.069 0.000 2.072 238 L HA 0.059 4.398 4.340 -0.001 0.000 0.205 238 L C 2.329 179.165 176.870 -0.056 0.000 1.079 238 L CA 2.012 56.804 54.840 -0.079 0.000 0.752 238 L CB -1.233 40.754 42.059 -0.120 0.000 0.906 238 L HN 0.203 nan 8.230 nan 0.000 0.436 239 T N -0.380 114.144 114.554 -0.051 0.000 2.720 239 T HA -0.264 4.085 4.350 -0.001 0.000 0.268 239 T C 1.914 176.600 174.700 -0.023 0.000 1.037 239 T CA 1.916 63.995 62.100 -0.036 0.000 1.144 239 T CB -0.213 68.639 68.868 -0.026 0.000 0.864 239 T HN 0.300 nan 8.240 nan 0.000 0.444 240 K N 0.532 120.920 120.400 -0.019 0.000 2.057 240 K HA -0.077 4.242 4.320 -0.001 0.000 0.207 240 K C 2.475 179.073 176.600 -0.002 0.000 1.049 240 K CA 1.225 57.506 56.287 -0.011 0.000 0.931 240 K CB -0.026 32.470 32.500 -0.006 0.000 0.714 240 K HN 0.352 nan 8.250 nan 0.000 0.440 241 Q N 0.072 119.879 119.800 0.012 0.000 2.245 241 Q HA -0.005 4.334 4.340 -0.001 0.000 0.201 241 Q C 2.033 178.055 176.000 0.036 0.000 0.955 241 Q CA 0.668 56.513 55.803 0.070 0.000 0.870 241 Q CB 0.189 28.966 28.738 0.065 0.000 0.945 241 Q HN 0.310 nan 8.270 nan 0.000 0.461 242 L N -0.566 120.656 121.223 -0.001 0.000 2.056 242 L HA -0.107 4.232 4.340 -0.001 0.000 0.207 242 L C 2.310 179.169 176.870 -0.019 0.000 1.078 242 L CA 1.121 55.957 54.840 -0.007 0.000 0.749 242 L CB -0.775 41.275 42.059 -0.014 0.000 0.901 242 L HN 0.345 nan 8.230 nan 0.000 0.433 243 G N -0.123 108.660 108.800 -0.028 0.000 2.459 243 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.217 243 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.217 243 G C 1.741 176.596 174.900 -0.076 0.000 1.183 243 G CA 0.832 45.908 45.100 -0.040 0.000 0.776 243 G HN 0.464 nan 8.290 nan 0.000 0.552 244 A N 0.598 123.345 122.820 -0.121 0.000 2.019 244 A HA -0.077 4.242 4.320 -0.001 0.000 0.219 244 A C 2.071 179.468 177.584 -0.311 0.000 1.164 244 A CA 1.913 53.794 52.037 -0.260 0.000 0.644 244 A CB -0.362 18.387 19.000 -0.418 0.000 0.805 244 A HN 0.410 nan 8.150 nan 0.000 0.449 245 N N -1.495 117.095 118.700 -0.183 0.000 2.336 245 N HA 0.210 4.949 4.740 -0.001 0.000 0.189 245 N C 0.947 176.436 175.510 -0.036 0.000 1.113 245 N CA 1.120 54.112 53.050 -0.096 0.000 0.858 245 N CB 0.315 38.801 38.487 -0.002 0.000 0.970 245 N HN 0.533 nan 8.380 nan 0.000 0.471 246 G N -0.157 108.621 108.800 -0.037 0.000 2.201 246 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.212 246 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.212 246 G C -0.015 174.904 174.900 0.032 0.000 0.994 246 G CA -0.141 44.960 45.100 0.001 0.000 0.644 246 G HN 0.251 nan 8.290 nan 0.000 0.508 247 I N 1.939 122.526 120.570 0.028 0.000 2.396 247 I HA 0.274 4.443 4.170 -0.001 0.000 0.289 247 I C 1.071 177.205 176.117 0.029 0.000 1.056 247 I CA -0.470 60.858 61.300 0.047 0.000 1.365 247 I CB 0.986 39.012 38.000 0.044 0.000 1.407 247 I HN 0.144 nan 8.210 nan 0.000 0.509 248 R N 6.756 127.283 120.500 0.045 0.000 2.248 248 R HA 0.353 4.692 4.340 -0.001 0.000 0.337 248 R C -1.204 175.105 176.300 0.015 0.000 1.085 248 R CA -0.430 55.682 56.100 0.019 0.000 0.934 248 R CB 0.544 30.854 30.300 0.016 0.000 1.034 248 R HN 0.453 nan 8.270 nan 0.000 0.465 249 V N 6.270 126.184 119.914 0.001 0.000 2.432 249 V HA 0.309 4.428 4.120 -0.001 0.000 0.271 249 V C 0.357 176.447 176.094 -0.007 0.000 1.046 249 V CA -0.286 62.016 62.300 0.002 0.000 0.945 249 V CB 1.120 32.944 31.823 0.001 0.000 0.992 249 V HN 0.755 nan 8.190 nan 0.000 0.471 250 R N 2.669 123.164 120.500 -0.009 0.000 2.562 250 R HA 0.696 5.036 4.340 -0.001 0.000 0.298 250 R C -0.502 175.800 176.300 0.002 0.000 0.961 250 R CA -0.439 55.637 56.100 -0.040 0.000 0.881 250 R CB 2.149 32.377 30.300 -0.120 0.000 1.159 250 R HN 0.682 nan 8.270 nan 0.000 0.450 251 T N 2.162 116.711 114.554 -0.009 0.000 2.887 251 T HA 0.240 4.589 4.350 -0.001 0.000 0.288 251 T C -0.288 174.390 174.700 -0.036 0.000 1.021 251 T CA -0.701 61.411 62.100 0.019 0.000 1.000 251 T CB 0.900 69.791 68.868 0.038 0.000 1.034 251 T HN 0.680 nan 8.240 nan 0.000 0.467 252 N N 0.898 119.554 118.700 -0.073 0.000 2.725 252 N HA -0.158 4.582 4.740 -0.001 0.000 0.251 252 N C -1.054 174.417 175.510 -0.066 0.000 1.031 252 N CA 0.419 53.416 53.050 -0.089 0.000 0.720 252 N CB -0.954 37.498 38.487 -0.058 0.000 0.930 252 N HN 0.421 nan 8.380 nan 0.000 0.543 253 L N 0.058 121.244 121.223 -0.062 0.000 2.409 253 L HA 0.689 5.028 4.340 -0.001 0.000 0.262 253 L C -0.848 176.057 176.870 0.058 0.000 0.992 253 L CA -0.587 54.239 54.840 -0.022 0.000 0.817 253 L CB 2.214 44.199 42.059 -0.124 0.000 1.350 253 L HN 0.095 nan 8.230 nan 0.000 0.411 254 N N 2.428 121.234 118.700 0.177 0.000 2.452 254 N HA 0.449 5.188 4.740 -0.001 0.000 0.277 254 N C -2.963 172.701 175.510 0.256 0.000 1.078 254 N CA -1.283 51.875 53.050 0.180 0.000 0.947 254 N CB 3.100 41.633 38.487 0.077 0.000 1.655 254 N HN 0.211 nan 8.380 nan 0.000 0.490 255 P HA 0.171 nan 4.420 nan 0.000 0.268 255 P C 0.206 177.506 177.300 -0.001 0.000 1.204 255 P CA 0.085 63.155 63.100 -0.049 0.000 0.768 255 P CB 0.809 32.444 31.700 -0.109 0.000 0.842 256 T N 1.692 116.239 114.554 -0.010 0.000 3.046 256 T HA 0.075 4.425 4.350 -0.001 0.000 0.242 256 T C 0.467 175.173 174.700 0.010 0.000 1.018 256 T CA 0.668 62.779 62.100 0.018 0.000 1.131 256 T CB -0.004 68.884 68.868 0.034 0.000 0.904 256 T HN 0.504 nan 8.240 nan 0.000 0.459 257 K N 0.294 120.709 120.400 0.026 0.000 2.575 257 K HA 0.632 4.951 4.320 -0.001 0.000 0.279 257 K C -2.313 174.340 176.600 0.088 0.000 0.969 257 K CA -0.952 55.366 56.287 0.051 0.000 0.868 257 K CB 1.280 33.794 32.500 0.023 0.000 1.457 257 K HN -0.050 nan 8.250 nan 0.000 0.426 258 I N 1.349 121.961 120.570 0.070 0.000 2.498 258 I HA 0.376 4.545 4.170 -0.001 0.000 0.290 258 I C -0.745 175.337 176.117 -0.058 0.000 1.032 258 I CA -0.376 60.931 61.300 0.012 0.000 1.073 258 I CB 2.314 40.318 38.000 0.006 0.000 1.251 258 I HN 0.798 nan 8.210 nan 0.000 0.426 259 T N 1.493 115.972 114.554 -0.126 0.000 2.861 259 T HA 0.505 4.854 4.350 -0.001 0.000 0.287 259 T C -0.539 173.914 174.700 -0.412 0.000 1.003 259 T CA -1.034 60.899 62.100 -0.277 0.000 0.977 259 T CB 1.615 70.446 68.868 -0.062 0.000 0.996 259 T HN 0.514 nan 8.240 nan 0.000 0.448 260 K N 3.033 123.011 120.400 -0.704 0.000 2.310 260 K HA 0.196 4.516 4.320 -0.001 0.000 0.290 260 K C -0.141 176.324 176.600 -0.226 0.000 1.077 260 K CA -0.635 55.349 56.287 -0.504 0.000 0.922 260 K CB 0.189 32.338 32.500 -0.585 0.000 1.057 260 K HN 0.539 nan 8.250 nan 0.000 0.479 261 N N 2.997 121.610 118.700 -0.145 0.000 2.454 261 N HA -0.066 4.673 4.740 -0.001 0.000 0.254 261 N C 0.336 175.806 175.510 -0.068 0.000 1.228 261 N CA 0.317 53.309 53.050 -0.097 0.000 0.900 261 N CB 0.729 39.174 38.487 -0.071 0.000 1.089 261 N HN 0.573 nan 8.380 nan 0.000 0.449 262 E N -0.029 120.139 120.200 -0.055 0.000 2.516 262 E HA -0.125 4.224 4.350 -0.001 0.000 0.199 262 E C 0.541 177.129 176.600 -0.020 0.000 1.069 262 E CA 0.496 56.878 56.400 -0.031 0.000 0.876 262 E CB 0.112 29.796 29.700 -0.028 0.000 0.843 262 E HN 0.559 nan 8.360 nan 0.000 0.530 263 D N -1.471 118.914 120.400 -0.026 0.000 2.350 263 D HA 0.021 4.660 4.640 -0.001 0.000 0.213 263 D C 1.382 177.674 176.300 -0.013 0.000 1.031 263 D CA 0.899 54.888 54.000 -0.018 0.000 0.861 263 D CB 0.726 41.513 40.800 -0.022 0.000 0.926 263 D HN 0.204 nan 8.370 nan 0.000 0.520 264 G N 0.700 109.492 108.800 -0.014 0.000 2.541 264 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.201 264 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.201 264 G C 0.531 175.423 174.900 -0.014 0.000 1.026 264 G CA 0.257 45.355 45.100 -0.004 0.000 0.687 264 G HN 0.683 nan 8.290 nan 0.000 0.492 265 S N 1.036 116.718 115.700 -0.029 0.000 2.612 265 S HA 0.520 4.989 4.470 -0.001 0.000 0.253 265 S C -0.033 174.539 174.600 -0.046 0.000 1.346 265 S CA 0.297 58.476 58.200 -0.035 0.000 0.976 265 S CB 0.749 63.926 63.200 -0.040 0.000 0.949 265 S HN 0.524 nan 8.310 nan 0.000 0.584 266 N N 0.500 119.178 118.700 -0.037 0.000 2.354 266 N HA 0.238 4.977 4.740 -0.001 0.000 0.287 266 N C -1.605 173.882 175.510 -0.037 0.000 1.016 266 N CA -0.371 52.644 53.050 -0.058 0.000 0.871 266 N CB 1.335 39.800 38.487 -0.038 0.000 1.299 266 N HN 0.771 nan 8.380 nan 0.000 0.482 267 H N 0.888 119.854 119.070 -0.174 0.000 2.604 267 H HA 0.390 4.945 4.556 -0.001 0.000 0.306 267 H C -0.830 174.346 175.328 -0.253 0.000 1.075 267 H CA -0.181 55.738 56.048 -0.215 0.000 1.357 267 H CB 0.617 30.243 29.762 -0.227 0.000 1.426 267 H HN 0.122 nan 8.280 nan 0.000 0.470 268 V N 6.491 126.067 119.914 -0.563 0.000 2.448 268 V HA 0.181 4.300 4.120 -0.001 0.000 0.295 268 V C -0.128 175.522 176.094 -0.740 0.000 1.025 268 V CA -0.893 61.095 62.300 -0.520 0.000 0.859 268 V CB 1.206 32.763 31.823 -0.443 0.000 0.988 268 V HN 0.837 nan 8.190 nan 0.000 0.431 269 H N 4.160 123.000 119.070 -0.383 0.000 2.527 269 H HA 0.486 5.041 4.556 -0.001 0.000 0.321 269 H C -0.895 174.245 175.328 -0.312 0.000 1.087 269 H CA -0.118 55.781 56.048 -0.248 0.000 1.337 269 H CB 1.496 31.206 29.762 -0.086 0.000 1.440 269 H HN 0.439 nan 8.280 nan 0.000 0.490 270 F N 0.972 120.977 119.950 0.091 0.000 2.509 270 F HA 0.092 4.618 4.527 -0.001 0.000 0.334 270 F C 1.876 177.705 175.800 0.049 0.000 1.060 270 F CA -0.759 57.274 58.000 0.055 0.000 0.997 270 F CB 0.634 39.654 39.000 0.033 0.000 1.271 270 F HN 0.450 nan 8.300 nan 0.000 0.488 271 N N 1.012 119.895 118.700 0.305 0.000 2.104 271 N HA -0.195 4.545 4.740 -0.001 0.000 0.190 271 N C 1.197 176.773 175.510 0.110 0.000 1.024 271 N CA 1.865 55.006 53.050 0.152 0.000 0.853 271 N CB -0.314 38.240 38.487 0.111 0.000 1.008 271 N HN 0.692 nan 8.380 nan 0.000 0.424 272 D N -1.763 118.703 120.400 0.110 0.000 2.349 272 D HA 0.091 4.730 4.640 -0.001 0.000 0.224 272 D C 1.193 177.541 176.300 0.080 0.000 1.029 272 D CA 0.941 54.980 54.000 0.064 0.000 0.879 272 D CB -0.313 40.499 40.800 0.021 0.000 0.906 272 D HN 0.339 nan 8.370 nan 0.000 0.528 273 G N 0.258 109.133 108.800 0.125 0.000 2.195 273 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.224 273 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.224 273 G C 0.524 175.512 174.900 0.146 0.000 0.990 273 G CA 0.302 45.474 45.100 0.120 0.000 0.639 273 G HN 0.738 nan 8.290 nan 0.000 0.514 274 T N -0.849 113.807 114.554 0.170 0.000 2.860 274 T HA 0.594 4.943 4.350 -0.001 0.000 0.299 274 T C -0.148 174.671 174.700 0.199 0.000 1.045 274 T CA 0.278 62.478 62.100 0.168 0.000 1.071 274 T CB 2.050 71.000 68.868 0.137 0.000 0.985 274 T HN 0.423 nan 8.240 nan 0.000 0.537 275 E N 0.351 120.599 120.200 0.080 0.000 2.272 275 E HA 0.540 4.889 4.350 -0.001 0.000 0.269 275 E C -0.862 175.619 176.600 -0.197 0.000 0.877 275 E CA -0.707 55.599 56.400 -0.156 0.000 0.755 275 E CB 2.417 32.028 29.700 -0.147 0.000 1.192 275 E HN 0.777 nan 8.360 nan 0.000 0.422 276 E N 1.382 121.350 120.200 -0.387 0.000 2.413 276 E HA 0.222 4.571 4.350 -0.001 0.000 0.277 276 E C -1.609 174.678 176.600 -0.521 0.000 0.958 276 E CA -0.744 55.450 56.400 -0.342 0.000 0.779 276 E CB 1.628 31.227 29.700 -0.169 0.000 1.278 276 E HN 0.292 nan 8.360 nan 0.000 0.456 277 D N 1.580 121.716 120.400 -0.439 0.000 2.233 277 D HA 0.301 4.941 4.640 -0.001 0.000 0.240 277 D C -1.237 174.762 176.300 -0.502 0.000 1.074 277 D CA 0.128 53.938 54.000 -0.317 0.000 0.838 277 D CB 0.706 41.437 40.800 -0.116 0.000 1.124 277 D HN 0.256 nan 8.370 nan 0.000 0.475 278 Y N 0.756 121.003 120.300 -0.088 0.000 2.391 278 Y HA 0.155 4.704 4.550 -0.001 0.000 0.341 278 Y C 1.279 177.096 175.900 -0.138 0.000 0.965 278 Y CA -0.864 57.162 58.100 -0.122 0.000 1.067 278 Y CB 1.759 40.147 38.460 -0.120 0.000 1.199 278 Y HN 0.210 nan 8.280 nan 0.000 0.450 279 D N 1.016 121.403 120.400 -0.023 0.000 2.178 279 D HA -0.134 4.505 4.640 -0.001 0.000 0.201 279 D C 0.217 176.463 176.300 -0.091 0.000 0.980 279 D CA 1.614 55.568 54.000 -0.077 0.000 0.842 279 D CB 0.482 41.205 40.800 -0.128 0.000 0.948 279 D HN 0.491 nan 8.370 nan 0.000 0.472 280 Q N -0.821 118.906 119.800 -0.122 0.000 2.391 280 Q HA 0.389 4.729 4.340 -0.001 0.000 0.279 280 Q C -1.828 174.044 176.000 -0.212 0.000 1.028 280 Q CA -0.512 55.186 55.803 -0.175 0.000 0.836 280 Q CB 2.909 31.476 28.738 -0.285 0.000 1.414 280 Q HN -0.243 nan 8.270 nan 0.000 0.397 281 V N 3.592 123.397 119.914 -0.182 0.000 2.447 281 V HA 0.518 4.638 4.120 -0.001 0.000 0.292 281 V C -0.667 175.313 176.094 -0.190 0.000 1.021 281 V CA -0.535 61.639 62.300 -0.209 0.000 0.850 281 V CB 1.590 33.325 31.823 -0.146 0.000 1.005 281 V HN 0.884 nan 8.190 nan 0.000 0.426 282 M N 6.194 125.658 119.600 -0.226 0.000 2.238 282 M HA 0.614 5.093 4.480 -0.001 0.000 0.350 282 M C -1.527 174.674 176.300 -0.166 0.000 1.138 282 M CA -0.542 54.632 55.300 -0.209 0.000 1.040 282 M CB 1.249 33.702 32.600 -0.246 0.000 1.639 282 M HN 0.521 nan 8.290 nan 0.000 0.451 283 L N 5.308 126.438 121.223 -0.155 0.000 2.265 283 L HA 0.591 4.930 4.340 -0.001 0.000 0.289 283 L C -0.096 176.690 176.870 -0.140 0.000 1.033 283 L CA -0.539 54.232 54.840 -0.115 0.000 0.814 283 L CB 1.314 43.321 42.059 -0.087 0.000 1.203 283 L HN 0.877 nan 8.230 nan 0.000 0.423 284 A N 5.046 127.804 122.820 -0.103 0.000 3.204 284 A HA 0.481 4.801 4.320 -0.001 0.000 0.327 284 A C 0.523 178.087 177.584 -0.034 0.000 0.998 284 A CA -0.370 51.605 52.037 -0.103 0.000 0.891 284 A CB -0.194 18.732 19.000 -0.124 0.000 1.061 284 A HN 0.861 nan 8.150 nan 0.000 0.478 285 I N -2.775 117.787 120.570 -0.014 0.000 4.082 285 I HA 0.649 4.819 4.170 -0.001 0.000 0.337 285 I C 0.557 176.704 176.117 0.050 0.000 1.352 285 I CA 0.019 61.342 61.300 0.039 0.000 1.097 285 I CB 0.729 38.754 38.000 0.043 0.000 1.048 285 I HN 0.459 nan 8.210 nan 0.000 0.393 286 G N 1.339 110.158 108.800 0.032 0.000 2.352 286 G HA2 0.286 4.245 3.960 -0.001 0.000 0.303 286 G HA3 0.286 4.245 3.960 -0.001 0.000 0.303 286 G C -1.567 173.359 174.900 0.044 0.000 1.593 286 G CA -1.111 44.022 45.100 0.056 0.000 0.963 286 G HN 0.145 nan 8.290 nan 0.000 0.685 287 R N 0.525 121.070 120.500 0.075 0.000 2.435 287 R HA 0.560 4.899 4.340 -0.001 0.000 0.308 287 R C 0.219 176.588 176.300 0.114 0.000 0.975 287 R CA -0.774 55.378 56.100 0.086 0.000 0.867 287 R CB 2.053 32.410 30.300 0.095 0.000 1.171 287 R HN 0.777 nan 8.270 nan 0.000 0.470 288 V N 1.133 121.127 119.914 0.132 0.000 2.567 288 V HA 0.504 4.624 4.120 -0.001 0.000 0.289 288 V C -2.302 173.884 176.094 0.154 0.000 1.049 288 V CA -2.899 59.480 62.300 0.131 0.000 0.969 288 V CB 1.052 32.948 31.823 0.122 0.000 0.995 288 V HN 0.508 nan 8.190 nan 0.000 0.471 289 P HA 0.119 nan 4.420 nan 0.000 0.264 289 P C -0.508 176.860 177.300 0.113 0.000 1.183 289 P CA 0.119 63.287 63.100 0.113 0.000 0.763 289 P CB 0.265 32.013 31.700 0.080 0.000 0.807 290 R N 2.537 123.105 120.500 0.114 0.000 2.593 290 R HA 0.219 4.558 4.340 -0.001 0.000 0.282 290 R C 0.405 176.727 176.300 0.037 0.000 1.300 290 R CA 0.164 56.310 56.100 0.076 0.000 1.221 290 R CB -0.399 29.951 30.300 0.083 0.000 1.157 290 R HN 0.565 nan 8.270 nan 0.000 0.555 291 S N 1.057 116.773 115.700 0.027 0.000 2.684 291 S HA -0.086 4.383 4.470 -0.001 0.000 0.268 291 S C 1.462 176.064 174.600 0.003 0.000 1.075 291 S CA -0.588 57.621 58.200 0.017 0.000 1.184 291 S CB 0.296 63.510 63.200 0.024 0.000 1.129 291 S HN 0.555 nan 8.310 nan 0.000 0.630 292 Q N 2.579 122.377 119.800 -0.003 0.000 2.170 292 Q HA 0.122 4.462 4.340 -0.001 0.000 0.203 292 Q C 1.372 177.354 176.000 -0.031 0.000 0.976 292 Q CA 1.831 57.625 55.803 -0.014 0.000 0.858 292 Q CB -0.830 27.900 28.738 -0.012 0.000 0.907 292 Q HN 0.704 nan 8.270 nan 0.000 0.433 293 A N 0.393 123.191 122.820 -0.038 0.000 2.507 293 A HA 0.415 4.735 4.320 -0.001 0.000 0.270 293 A C 1.336 178.905 177.584 -0.025 0.000 1.318 293 A CA -0.391 51.616 52.037 -0.050 0.000 0.924 293 A CB -0.130 18.825 19.000 -0.075 0.000 1.061 293 A HN 0.274 nan 8.150 nan 0.000 0.516 294 L N -1.319 119.895 121.223 -0.014 0.000 2.640 294 L HA 0.139 4.478 4.340 -0.001 0.000 0.230 294 L C 0.427 177.292 176.870 -0.009 0.000 1.123 294 L CA 0.014 54.852 54.840 -0.003 0.000 0.900 294 L CB -0.117 41.944 42.059 0.004 0.000 1.146 294 L HN 0.511 nan 8.230 nan 0.000 0.484 295 Q N 0.350 120.139 119.800 -0.019 0.000 2.439 295 Q HA -0.225 4.114 4.340 -0.001 0.000 0.325 295 Q C 1.017 177.012 176.000 -0.010 0.000 1.372 295 Q CA 0.112 55.904 55.803 -0.019 0.000 0.909 295 Q CB -1.410 27.315 28.738 -0.022 0.000 1.167 295 Q HN 0.543 nan 8.270 nan 0.000 0.418 296 L N -0.034 121.185 121.223 -0.007 0.000 2.217 296 L HA -0.178 4.161 4.340 -0.001 0.000 0.211 296 L C 2.267 179.135 176.870 -0.004 0.000 1.107 296 L CA 1.447 56.285 54.840 -0.004 0.000 0.783 296 L CB -0.399 41.659 42.059 -0.002 0.000 0.919 296 L HN 0.492 nan 8.230 nan 0.000 0.442 297 D N 0.197 120.593 120.400 -0.005 0.000 2.106 297 D HA -0.255 4.384 4.640 -0.001 0.000 0.191 297 D C 1.775 178.074 176.300 -0.002 0.000 0.997 297 D CA 1.143 55.141 54.000 -0.004 0.000 0.834 297 D CB -0.352 40.444 40.800 -0.005 0.000 0.956 297 D HN 0.240 nan 8.370 nan 0.000 0.448 298 K N 0.926 121.324 120.400 -0.002 0.000 2.034 298 K HA -0.144 4.175 4.320 -0.001 0.000 0.214 298 K C 2.255 178.858 176.600 0.004 0.000 1.051 298 K CA 1.706 57.993 56.287 0.001 0.000 0.931 298 K CB -0.398 32.102 32.500 0.001 0.000 0.715 298 K HN 0.257 nan 8.250 nan 0.000 0.446 299 A N -0.230 122.592 122.820 0.003 0.000 2.169 299 A HA 0.169 4.488 4.320 -0.001 0.000 0.212 299 A C 1.066 178.649 177.584 -0.001 0.000 1.153 299 A CA 1.064 53.102 52.037 0.003 0.000 0.756 299 A CB -0.057 18.943 19.000 -0.000 0.000 0.813 299 A HN 0.449 nan 8.150 nan 0.000 0.471 300 G N -0.636 108.163 108.800 -0.002 0.000 2.326 300 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.286 300 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.286 300 G C -0.225 174.671 174.900 -0.008 0.000 1.096 300 G CA 0.076 45.174 45.100 -0.004 0.000 1.003 300 G HN 0.871 nan 8.290 nan 0.000 0.503 301 V N 0.597 120.506 119.914 -0.008 0.000 2.370 301 V HA 0.455 4.574 4.120 -0.001 0.000 0.279 301 V C 1.065 177.154 176.094 -0.008 0.000 1.029 301 V CA -0.846 61.447 62.300 -0.012 0.000 0.870 301 V CB 1.458 33.274 31.823 -0.011 0.000 0.984 301 V HN 0.492 nan 8.190 nan 0.000 0.451 302 R N 2.796 123.290 120.500 -0.010 0.000 2.401 302 R HA 0.391 4.730 4.340 -0.001 0.000 0.299 302 R C 0.252 176.551 176.300 -0.003 0.000 1.064 302 R CA -0.007 56.089 56.100 -0.006 0.000 1.000 302 R CB 0.703 30.998 30.300 -0.008 0.000 0.973 302 R HN 0.896 nan 8.270 nan 0.000 0.438 303 T N 0.069 114.624 114.554 0.002 0.000 2.809 303 T HA 0.412 4.761 4.350 -0.001 0.000 0.296 303 T C 0.834 175.539 174.700 0.009 0.000 1.015 303 T CA -0.863 61.241 62.100 0.007 0.000 0.954 303 T CB 1.810 70.683 68.868 0.009 0.000 0.950 303 T HN 0.575 nan 8.240 nan 0.000 0.450 304 G N 2.780 111.586 108.800 0.009 0.000 3.078 304 G HA2 0.233 4.192 3.960 -0.001 0.000 0.163 304 G HA3 0.233 4.192 3.960 -0.001 0.000 0.163 304 G C -0.176 174.734 174.900 0.016 0.000 1.894 304 G CA -0.780 44.326 45.100 0.010 0.000 0.951 304 G HN 0.755 nan 8.290 nan 0.000 0.446 305 K N 1.468 121.879 120.400 0.018 0.000 2.349 305 K HA 0.152 4.471 4.320 -0.001 0.000 0.289 305 K C -0.181 176.438 176.600 0.032 0.000 1.064 305 K CA 0.073 56.375 56.287 0.024 0.000 0.947 305 K CB 0.381 32.895 32.500 0.024 0.000 1.007 305 K HN 0.420 nan 8.250 nan 0.000 0.478 306 N N 2.075 120.795 118.700 0.034 0.000 2.782 306 N HA -0.203 4.536 4.740 -0.001 0.000 0.251 306 N C 0.580 176.117 175.510 0.044 0.000 1.101 306 N CA 1.174 54.250 53.050 0.043 0.000 0.764 306 N CB -1.117 37.402 38.487 0.052 0.000 1.122 306 N HN 1.070 nan 8.380 nan 0.000 0.561 307 G N -1.426 107.395 108.800 0.034 0.000 2.157 307 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.248 307 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.248 307 G C 0.264 175.183 174.900 0.032 0.000 0.979 307 G CA 0.775 45.894 45.100 0.031 0.000 0.650 307 G HN 1.190 nan 8.290 nan 0.000 0.529 308 A N 0.233 123.073 122.820 0.033 0.000 2.520 308 A HA 0.549 4.868 4.320 -0.001 0.000 0.245 308 A C 0.881 178.478 177.584 0.022 0.000 1.072 308 A CA 0.539 52.595 52.037 0.032 0.000 0.761 308 A CB 0.552 19.572 19.000 0.032 0.000 1.004 308 A HN 1.238 nan 8.150 nan 0.000 0.499 309 V N 4.826 124.753 119.914 0.021 0.000 2.446 309 V HA 0.020 4.139 4.120 -0.001 0.000 0.276 309 V C 0.636 176.734 176.094 0.006 0.000 1.030 309 V CA 0.205 62.512 62.300 0.011 0.000 1.033 309 V CB 0.177 32.007 31.823 0.012 0.000 0.993 309 V HN 0.954 nan 8.190 nan 0.000 0.477 310 Q N 3.773 123.571 119.800 -0.002 0.000 2.296 310 Q HA 0.513 4.853 4.340 -0.001 0.000 0.262 310 Q C -0.378 175.613 176.000 -0.015 0.000 0.981 310 Q CA -0.198 55.600 55.803 -0.007 0.000 0.905 310 Q CB 1.459 30.192 28.738 -0.009 0.000 1.186 310 Q HN 0.777 nan 8.270 nan 0.000 0.399 311 V N -1.139 118.768 119.914 -0.012 0.000 3.049 311 V HA 0.497 4.617 4.120 -0.001 0.000 0.309 311 V C -0.793 175.300 176.094 -0.001 0.000 1.148 311 V CA -1.373 60.921 62.300 -0.010 0.000 0.990 311 V CB 1.990 33.820 31.823 0.013 0.000 1.039 311 V HN 0.829 nan 8.190 nan 0.000 0.430 312 D N 2.523 122.934 120.400 0.020 0.000 2.478 312 D HA 0.593 5.233 4.640 -0.001 0.000 0.269 312 D C 1.273 177.604 176.300 0.052 0.000 1.232 312 D CA -0.017 54.011 54.000 0.046 0.000 1.059 312 D CB 1.048 41.901 40.800 0.089 0.000 1.104 312 D HN 0.853 nan 8.370 nan 0.000 0.566 313 A N -1.208 121.626 122.820 0.024 0.000 2.234 313 A HA -0.118 4.202 4.320 -0.001 0.000 0.216 313 A C 0.845 178.279 177.584 -0.251 0.000 1.167 313 A CA 0.929 52.887 52.037 -0.131 0.000 0.698 313 A CB -1.007 17.861 19.000 -0.221 0.000 0.779 313 A HN 0.601 nan 8.150 nan 0.000 0.475 314 Y N -1.813 118.552 120.300 0.109 0.000 2.612 314 Y HA 0.274 4.823 4.550 -0.001 0.000 0.250 314 Y C 1.285 177.366 175.900 0.301 0.000 1.175 314 Y CA 0.257 58.468 58.100 0.184 0.000 1.205 314 Y CB 0.325 38.890 38.460 0.176 0.000 1.201 314 Y HN 0.238 nan 8.280 nan 0.000 0.532 315 S N -0.148 115.728 115.700 0.294 0.000 3.228 315 S HA -0.244 4.225 4.470 -0.001 0.000 0.282 315 S C 0.469 175.155 174.600 0.143 0.000 1.286 315 S CA 0.761 59.119 58.200 0.263 0.000 1.066 315 S CB -1.057 62.344 63.200 0.334 0.000 1.277 315 S HN 0.513 nan 8.310 nan 0.000 0.661 316 K N 2.469 122.828 120.400 -0.068 0.000 2.350 316 K HA 0.294 4.613 4.320 -0.001 0.000 0.279 316 K C 1.051 177.479 176.600 -0.287 0.000 1.027 316 K CA 0.611 56.550 56.287 -0.580 0.000 0.969 316 K CB 0.511 32.782 32.500 -0.382 0.000 0.954 316 K HN 0.443 nan 8.250 nan 0.000 0.474 317 T N -0.504 113.865 114.554 -0.310 0.000 2.833 317 T HA 0.047 4.396 4.350 -0.001 0.000 0.292 317 T C 1.441 176.074 174.700 -0.111 0.000 1.031 317 T CA 0.015 62.029 62.100 -0.144 0.000 0.937 317 T CB 0.930 69.738 68.868 -0.101 0.000 1.256 317 T HN 0.576 nan 8.240 nan 0.000 0.551 318 S N -0.925 114.735 115.700 -0.066 0.000 2.442 318 S HA 0.019 4.489 4.470 -0.001 0.000 0.236 318 S C 0.737 175.308 174.600 -0.047 0.000 1.007 318 S CA 0.085 58.257 58.200 -0.047 0.000 0.965 318 S CB -0.702 62.480 63.200 -0.029 0.000 0.773 318 S HN 0.585 nan 8.310 nan 0.000 0.504 319 V N 3.179 123.059 119.914 -0.057 0.000 2.427 319 V HA 0.248 4.367 4.120 -0.001 0.000 0.286 319 V C 0.636 176.689 176.094 -0.069 0.000 1.034 319 V CA -0.679 61.592 62.300 -0.048 0.000 0.893 319 V CB 1.523 33.323 31.823 -0.037 0.000 0.982 319 V HN 0.201 nan 8.190 nan 0.000 0.452 320 D N 3.232 123.607 120.400 -0.042 0.000 2.218 320 D HA -0.136 4.504 4.640 -0.001 0.000 0.204 320 D C 1.507 177.831 176.300 0.040 0.000 0.976 320 D CA 1.600 55.584 54.000 -0.027 0.000 0.853 320 D CB 0.126 40.931 40.800 0.009 0.000 0.939 320 D HN 0.779 nan 8.370 nan 0.000 0.481 321 N N 0.306 119.044 118.700 0.062 0.000 2.205 321 N HA -0.004 4.735 4.740 -0.001 0.000 0.201 321 N C 0.377 176.087 175.510 0.333 0.000 1.128 321 N CA -0.082 53.102 53.050 0.222 0.000 0.867 321 N CB 0.626 39.062 38.487 -0.085 0.000 0.996 321 N HN 0.136 nan 8.380 nan 0.000 0.503 322 I N 1.089 121.737 120.570 0.131 0.000 2.392 322 I HA 0.306 4.475 4.170 -0.001 0.000 0.295 322 I C -0.767 175.381 176.117 0.052 0.000 0.985 322 I CA -0.786 60.598 61.300 0.139 0.000 1.221 322 I CB 0.807 38.822 38.000 0.025 0.000 1.366 322 I HN -0.143 nan 8.210 nan 0.000 0.467 323 Y N 3.442 123.771 120.300 0.049 0.000 2.602 323 Y HA 0.792 5.341 4.550 -0.001 0.000 0.342 323 Y C -0.058 175.787 175.900 -0.092 0.000 1.029 323 Y CA -0.903 57.190 58.100 -0.013 0.000 1.080 323 Y CB 2.193 40.617 38.460 -0.060 0.000 1.284 323 Y HN 0.553 nan 8.280 nan 0.000 0.485 324 A N 2.303 125.169 122.820 0.076 0.000 2.488 324 A HA 0.854 5.173 4.320 -0.001 0.000 0.298 324 A C -1.400 176.199 177.584 0.025 0.000 1.044 324 A CA -0.565 51.481 52.037 0.016 0.000 0.693 324 A CB 0.895 19.905 19.000 0.017 0.000 1.272 324 A HN 0.725 nan 8.150 nan 0.000 0.402 325 I N -0.795 119.775 120.570 0.000 0.000 3.074 325 I HA 0.950 5.119 4.170 -0.001 0.000 0.310 325 I C 0.555 176.697 176.117 0.042 0.000 1.153 325 I CA -0.317 61.000 61.300 0.028 0.000 0.993 325 I CB 1.981 39.983 38.000 0.003 0.000 1.237 325 I HN 1.933 nan 8.210 nan 0.000 0.443 326 G N 2.819 111.657 108.800 0.064 0.000 2.598 326 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.244 326 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.244 326 G C 0.022 174.968 174.900 0.077 0.000 1.302 326 G CA 0.603 45.744 45.100 0.068 0.000 0.903 326 G HN 0.859 nan 8.290 nan 0.000 0.575 327 D N -0.701 119.749 120.400 0.083 0.000 2.271 327 D HA -0.051 4.588 4.640 -0.001 0.000 0.207 327 D C 2.382 178.736 176.300 0.089 0.000 0.983 327 D CA 1.305 55.362 54.000 0.094 0.000 0.878 327 D CB -0.174 40.694 40.800 0.112 0.000 0.920 327 D HN 0.516 nan 8.370 nan 0.000 0.479 328 V N 0.779 120.739 119.914 0.077 0.000 2.626 328 V HA -0.175 3.945 4.120 -0.001 0.000 0.252 328 V C 2.266 178.393 176.094 0.055 0.000 1.067 328 V CA 2.227 64.567 62.300 0.066 0.000 1.081 328 V CB -0.526 31.329 31.823 0.053 0.000 0.686 328 V HN 0.405 nan 8.190 nan 0.000 0.468 329 T N -2.911 111.677 114.554 0.055 0.000 3.067 329 T HA -0.044 4.305 4.350 -0.001 0.000 0.261 329 T C 1.201 175.928 174.700 0.045 0.000 1.110 329 T CA 0.699 62.826 62.100 0.046 0.000 1.113 329 T CB -0.418 68.480 68.868 0.050 0.000 0.917 329 T HN 0.489 nan 8.240 nan 0.000 0.499 330 N N 1.092 119.828 118.700 0.060 0.000 2.758 330 N HA -0.157 4.583 4.740 -0.001 0.000 0.248 330 N C 0.236 175.777 175.510 0.051 0.000 1.076 330 N CA 0.475 53.561 53.050 0.060 0.000 0.696 330 N CB -1.030 37.489 38.487 0.053 0.000 0.979 330 N HN 0.679 nan 8.380 nan 0.000 0.550 331 R N -1.069 119.470 120.500 0.065 0.000 1.589 331 R HA 0.433 4.772 4.340 -0.001 0.000 0.112 331 R C 0.173 176.530 176.300 0.095 0.000 1.790 331 R CA 0.066 56.206 56.100 0.067 0.000 1.885 331 R CB -0.068 30.278 30.300 0.077 0.000 1.244 331 R HN -0.019 nan 8.270 nan 0.000 0.571 332 V N 3.007 123.011 119.914 0.150 0.000 2.372 332 V HA 0.148 4.267 4.120 -0.001 0.000 0.261 332 V C 0.323 176.459 176.094 0.070 0.000 1.055 332 V CA 0.224 62.581 62.300 0.094 0.000 0.930 332 V CB 1.011 32.886 31.823 0.086 0.000 1.031 332 V HN 0.447 nan 8.190 nan 0.000 0.479 333 M N 6.399 126.035 119.600 0.061 0.000 3.596 333 M HA 0.269 4.748 4.480 -0.001 0.000 0.219 333 M C -1.129 175.205 176.300 0.056 0.000 1.471 333 M CA 0.139 55.484 55.300 0.075 0.000 1.644 333 M CB -0.370 32.295 32.600 0.108 0.000 1.083 333 M HN 0.372 nan 8.290 nan 0.000 0.579 334 L N -0.326 120.918 121.223 0.034 0.000 2.370 334 L HA 0.408 4.747 4.340 -0.001 0.000 0.266 334 L C 1.283 178.171 176.870 0.030 0.000 1.002 334 L CA 0.033 54.885 54.840 0.021 0.000 0.818 334 L CB 1.852 43.902 42.059 -0.015 0.000 1.325 334 L HN 0.234 nan 8.230 nan 0.000 0.418 335 T N 1.936 116.514 114.554 0.040 0.000 2.652 335 T HA -0.084 4.265 4.350 -0.001 0.000 0.267 335 T C -1.153 173.559 174.700 0.020 0.000 1.039 335 T CA 2.038 64.160 62.100 0.037 0.000 1.153 335 T CB -0.549 68.343 68.868 0.041 0.000 0.863 335 T HN 0.523 nan 8.240 nan 0.000 0.428 336 P HA 0.065 nan 4.420 nan 0.000 0.223 336 P C 1.477 178.766 177.300 -0.019 0.000 1.151 336 P CA 0.376 63.475 63.100 -0.002 0.000 0.787 336 P CB -0.148 31.549 31.700 -0.005 0.000 0.788 337 V N 0.593 120.488 119.914 -0.032 0.000 2.270 337 V HA -0.238 3.881 4.120 -0.001 0.000 0.245 337 V C 2.536 178.611 176.094 -0.033 0.000 1.043 337 V CA 2.306 64.562 62.300 -0.072 0.000 1.014 337 V CB -1.703 30.068 31.823 -0.087 0.000 0.645 337 V HN 0.099 nan 8.190 nan 0.000 0.447 338 A N -0.072 122.753 122.820 0.008 0.000 1.883 338 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 338 A C 2.192 179.797 177.584 0.035 0.000 1.186 338 A CA 2.183 54.239 52.037 0.032 0.000 0.624 338 A CB -0.654 18.371 19.000 0.042 0.000 0.822 338 A HN 0.509 nan 8.150 nan 0.000 0.444 339 I N -0.509 120.078 120.570 0.029 0.000 2.163 339 I HA -0.313 3.856 4.170 -0.001 0.000 0.243 339 I C 2.456 178.600 176.117 0.045 0.000 1.085 339 I CA 1.935 63.258 61.300 0.038 0.000 1.347 339 I CB -0.457 37.559 38.000 0.027 0.000 1.044 339 I HN 0.519 nan 8.210 nan 0.000 0.408 340 N N 0.678 119.391 118.700 0.021 0.000 2.084 340 N HA -0.218 4.521 4.740 -0.001 0.000 0.190 340 N C 1.791 177.327 175.510 0.044 0.000 1.030 340 N CA 1.402 54.463 53.050 0.018 0.000 0.849 340 N CB 0.032 38.502 38.487 -0.028 0.000 1.012 340 N HN 0.273 nan 8.380 nan 0.000 0.423 341 E N -0.836 119.388 120.200 0.041 0.000 2.085 341 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 341 E C 1.979 178.661 176.600 0.136 0.000 0.994 341 E CA 1.094 57.547 56.400 0.088 0.000 0.801 341 E CB -0.306 29.448 29.700 0.091 0.000 0.743 341 E HN 0.547 nan 8.360 nan 0.000 0.453 342 G N 0.991 109.861 108.800 0.117 0.000 2.402 342 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.216 342 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.216 342 G C 1.678 176.719 174.900 0.235 0.000 1.162 342 G CA 0.784 45.983 45.100 0.164 0.000 0.777 342 G HN 0.345 nan 8.290 nan 0.000 0.539 343 A N 1.196 124.115 122.820 0.164 0.000 1.902 343 A HA 0.276 4.595 4.320 -0.001 0.000 0.217 343 A C 2.809 180.477 177.584 0.140 0.000 1.181 343 A CA 2.227 54.354 52.037 0.150 0.000 0.623 343 A CB -0.771 18.295 19.000 0.109 0.000 0.818 343 A HN 0.740 nan 8.150 nan 0.000 0.443 344 A N -0.852 122.049 122.820 0.135 0.000 1.877 344 A HA -0.039 4.280 4.320 -0.001 0.000 0.216 344 A C 2.046 179.708 177.584 0.130 0.000 1.186 344 A CA 1.614 53.723 52.037 0.121 0.000 0.620 344 A CB -0.814 18.254 19.000 0.112 0.000 0.822 344 A HN 0.824 nan 8.150 nan 0.000 0.443 345 F N 1.086 121.046 119.950 0.016 0.000 2.091 345 F HA -0.224 4.302 4.527 -0.001 0.000 0.299 345 F C 2.099 177.815 175.800 -0.140 0.000 1.103 345 F CA 2.300 60.248 58.000 -0.087 0.000 1.228 345 F CB -0.526 38.419 39.000 -0.091 0.000 0.984 345 F HN 0.031 nan 8.300 nan 0.000 0.477 346 V N 0.719 120.518 119.914 -0.191 0.000 2.307 346 V HA -0.283 3.836 4.120 -0.001 0.000 0.245 346 V C 2.312 178.271 176.094 -0.226 0.000 1.045 346 V CA 2.320 64.492 62.300 -0.213 0.000 1.024 346 V CB -0.859 31.020 31.823 0.094 0.000 0.651 346 V HN 0.366 nan 8.190 nan 0.000 0.449 347 E N 0.003 120.154 120.200 -0.082 0.000 2.085 347 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 347 E C 2.255 178.774 176.600 -0.135 0.000 0.994 347 E CA 1.962 58.332 56.400 -0.051 0.000 0.801 347 E CB -0.304 29.416 29.700 0.032 0.000 0.743 347 E HN 0.631 nan 8.360 nan 0.000 0.453 348 T N 0.472 114.926 114.554 -0.168 0.000 2.588 348 T HA -0.127 4.222 4.350 -0.001 0.000 0.261 348 T C 2.103 176.574 174.700 -0.382 0.000 1.069 348 T CA 1.388 63.372 62.100 -0.193 0.000 1.172 348 T CB -0.330 68.483 68.868 -0.092 0.000 0.863 348 T HN -0.029 nan 8.240 nan 0.000 0.408 349 V N 0.268 119.762 119.914 -0.699 0.000 2.323 349 V HA -0.012 4.107 4.120 -0.001 0.000 0.244 349 V C 2.017 177.525 176.094 -0.977 0.000 1.041 349 V CA 1.608 63.298 62.300 -1.016 0.000 1.025 349 V CB -0.607 30.154 31.823 -1.771 0.000 0.656 349 V HN 0.400 nan 8.190 nan 0.000 0.451 350 F N 0.433 120.016 119.950 -0.612 0.000 2.678 350 F HA 0.332 4.858 4.527 -0.001 0.000 0.291 350 F C 2.202 177.608 175.800 -0.656 0.000 1.123 350 F CA 0.745 58.397 58.000 -0.580 0.000 1.395 350 F CB -0.649 37.968 39.000 -0.638 0.000 1.121 350 F HN 0.152 nan 8.300 nan 0.000 0.592 351 G N -0.845 107.682 108.800 -0.455 0.000 2.744 351 G HA2 0.295 4.254 3.960 -0.001 0.000 0.211 351 G HA3 0.295 4.254 3.960 -0.001 0.000 0.211 351 G C 1.653 176.501 174.900 -0.086 0.000 1.146 351 G CA 0.403 45.373 45.100 -0.217 0.000 0.787 351 G HN 0.530 nan 8.290 nan 0.000 0.534 352 G N -0.023 108.690 108.800 -0.144 0.000 2.166 352 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.260 352 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.260 352 G C 0.317 175.179 174.900 -0.063 0.000 0.986 352 G CA 0.633 45.673 45.100 -0.100 0.000 0.683 352 G HN 0.561 nan 8.290 nan 0.000 0.527 353 K N 1.021 121.390 120.400 -0.052 0.000 2.562 353 K HA 0.373 4.693 4.320 -0.001 0.000 0.206 353 K C -2.673 173.931 176.600 0.007 0.000 1.033 353 K CA -1.872 54.408 56.287 -0.011 0.000 1.029 353 K CB 1.958 34.467 32.500 0.015 0.000 1.393 353 K HN 0.070 nan 8.250 nan 0.000 0.539 354 P HA 0.003 nan 4.420 nan 0.000 0.266 354 P C -0.807 176.627 177.300 0.222 0.000 1.193 354 P CA -0.009 63.144 63.100 0.089 0.000 0.770 354 P CB 0.571 32.263 31.700 -0.012 0.000 0.836 355 R N 1.499 122.199 120.500 0.333 0.000 2.566 355 R HA 0.687 5.026 4.340 -0.001 0.000 0.271 355 R C -1.666 174.655 176.300 0.036 0.000 1.071 355 R CA -0.745 55.469 56.100 0.191 0.000 0.915 355 R CB 1.515 31.874 30.300 0.098 0.000 1.228 355 R HN 0.503 nan 8.270 nan 0.000 0.449 356 A N 2.177 124.885 122.820 -0.187 0.000 2.312 356 A HA 0.508 4.827 4.320 -0.001 0.000 0.326 356 A C -0.480 177.047 177.584 -0.096 0.000 1.172 356 A CA -0.466 51.366 52.037 -0.342 0.000 0.821 356 A CB 1.426 20.110 19.000 -0.527 0.000 1.166 356 A HN 0.649 nan 8.150 nan 0.000 0.493 357 T N 1.951 116.494 114.554 -0.018 0.000 2.814 357 T HA 0.144 4.493 4.350 -0.001 0.000 0.297 357 T C -0.202 174.540 174.700 0.071 0.000 0.956 357 T CA 0.295 62.404 62.100 0.015 0.000 1.123 357 T CB 0.286 69.157 68.868 0.006 0.000 0.902 357 T HN 0.595 nan 8.240 nan 0.000 0.528 358 D N 1.664 122.061 120.400 -0.005 0.000 2.352 358 D HA 0.089 4.728 4.640 -0.001 0.000 0.245 358 D C 0.561 176.846 176.300 -0.025 0.000 1.224 358 D CA -0.106 53.908 54.000 0.024 0.000 0.879 358 D CB 0.572 41.371 40.800 -0.002 0.000 1.057 358 D HN 0.548 nan 8.370 nan 0.000 0.491 359 H N 0.586 119.643 119.070 -0.021 0.000 2.553 359 H HA 0.102 4.657 4.556 -0.001 0.000 0.265 359 H C 0.522 175.839 175.328 -0.018 0.000 0.964 359 H CA 0.349 56.386 56.048 -0.018 0.000 1.156 359 H CB 0.451 30.203 29.762 -0.017 0.000 1.411 359 H HN 0.295 nan 8.280 nan 0.000 0.558 360 T N -1.433 113.169 114.554 0.080 0.000 2.928 360 T HA 0.266 4.615 4.350 -0.001 0.000 0.284 360 T C 0.338 175.044 174.700 0.009 0.000 1.008 360 T CA -1.024 61.100 62.100 0.040 0.000 1.057 360 T CB 1.606 70.498 68.868 0.040 0.000 1.018 360 T HN 0.226 nan 8.240 nan 0.000 0.493 361 K N -0.172 120.226 120.400 -0.004 0.000 3.069 361 K HA -0.113 4.207 4.320 -0.001 0.000 0.267 361 K C -0.509 176.074 176.600 -0.029 0.000 1.082 361 K CA 0.207 56.482 56.287 -0.020 0.000 0.782 361 K CB -1.947 30.544 32.500 -0.014 0.000 1.230 361 K HN 0.551 nan 8.250 nan 0.000 0.488 362 V N 1.117 121.010 119.914 -0.035 0.000 2.432 362 V HA 0.362 4.481 4.120 -0.001 0.000 0.271 362 V C 0.834 176.899 176.094 -0.049 0.000 1.046 362 V CA -0.119 62.154 62.300 -0.046 0.000 0.945 362 V CB 1.275 33.063 31.823 -0.058 0.000 0.992 362 V HN 0.372 nan 8.190 nan 0.000 0.471 363 A N 5.220 128.014 122.820 -0.043 0.000 2.354 363 A HA 0.669 4.988 4.320 -0.001 0.000 0.269 363 A C 0.199 177.759 177.584 -0.039 0.000 1.109 363 A CA -0.140 51.871 52.037 -0.043 0.000 0.800 363 A CB 0.347 19.327 19.000 -0.033 0.000 1.045 363 A HN 1.311 nan 8.150 nan 0.000 0.489 364 C N -0.166 119.109 119.300 -0.041 0.000 3.285 364 C HA 1.000 5.459 4.460 -0.001 0.000 0.320 364 C C -0.037 174.930 174.990 -0.038 0.000 1.411 364 C CA -0.107 58.889 59.018 -0.036 0.000 1.429 364 C CB 1.024 28.729 27.740 -0.059 0.000 1.812 364 C HN 1.793 nan 8.230 nan 0.000 0.454 365 A N 0.365 123.149 122.820 -0.060 0.000 2.454 365 A HA 0.856 5.176 4.320 -0.001 0.000 0.302 365 A C -1.315 176.175 177.584 -0.157 0.000 1.079 365 A CA -0.506 51.420 52.037 -0.184 0.000 0.731 365 A CB 1.488 20.226 19.000 -0.437 0.000 1.299 365 A HN 1.584 nan 8.150 nan 0.000 0.413 366 V N 1.269 121.052 119.914 -0.220 0.000 2.378 366 V HA 0.328 4.447 4.120 -0.001 0.000 0.288 366 V C -0.825 175.127 176.094 -0.235 0.000 1.016 366 V CA -0.037 62.199 62.300 -0.107 0.000 0.840 366 V CB 0.878 32.623 31.823 -0.130 0.000 0.994 366 V HN 0.760 nan 8.190 nan 0.000 0.431 367 F N 3.182 123.142 119.950 0.017 0.000 2.913 367 F HA 0.184 4.710 4.527 -0.002 0.000 0.306 367 F C 1.579 177.343 175.800 -0.059 0.000 1.205 367 F CA -0.213 57.770 58.000 -0.029 0.000 1.359 367 F CB -0.089 38.891 39.000 -0.033 0.000 1.260 367 F HN 0.593 nan 8.300 nan 0.000 0.545 368 S N -0.170 115.535 115.700 0.009 0.000 2.626 368 S HA 0.540 5.010 4.470 -0.001 0.000 0.257 368 S C -0.184 174.403 174.600 -0.023 0.000 1.288 368 S CA -0.603 57.583 58.200 -0.024 0.000 0.980 368 S CB 1.185 64.339 63.200 -0.076 0.000 0.975 368 S HN 0.233 nan 8.310 nan 0.000 0.577 369 I N 2.061 122.616 120.570 -0.024 0.000 2.420 369 I HA 0.356 4.525 4.170 -0.001 0.000 0.282 369 I C -2.316 173.785 176.117 -0.026 0.000 1.019 369 I CA -2.170 59.118 61.300 -0.019 0.000 1.130 369 I CB 1.790 39.791 38.000 0.002 0.000 1.262 369 I HN 0.507 nan 8.210 nan 0.000 0.454 370 P HA 0.337 nan 4.420 nan 0.000 0.276 370 P C -2.732 174.498 177.300 -0.117 0.000 1.244 370 P CA -1.719 61.330 63.100 -0.085 0.000 0.801 370 P CB 0.247 31.872 31.700 -0.123 0.000 1.006 371 P HA 0.327 nan 4.420 nan 0.000 0.276 371 P C -0.351 176.807 177.300 -0.238 0.000 1.244 371 P CA -0.151 62.832 63.100 -0.196 0.000 0.801 371 P CB 0.832 32.394 31.700 -0.231 0.000 1.006 372 I N 0.474 120.891 120.570 -0.256 0.000 2.412 372 I HA 0.498 4.667 4.170 -0.001 0.000 0.296 372 I C 0.816 176.824 176.117 -0.181 0.000 0.987 372 I CA -0.433 60.746 61.300 -0.201 0.000 1.180 372 I CB 1.798 39.694 38.000 -0.172 0.000 1.340 372 I HN 0.348 nan 8.210 nan 0.000 0.455 373 G N 2.956 111.686 108.800 -0.117 0.000 2.574 373 G HA2 0.553 4.512 3.960 -0.001 0.000 0.306 373 G HA3 0.553 4.512 3.960 -0.001 0.000 0.306 373 G C -0.936 173.961 174.900 -0.005 0.000 1.334 373 G CA -0.294 44.761 45.100 -0.074 0.000 0.954 373 G HN 0.480 nan 8.290 nan 0.000 0.500 374 T N -0.039 114.523 114.554 0.014 0.000 2.912 374 T HA 0.561 4.910 4.350 -0.001 0.000 0.299 374 T C -1.290 173.372 174.700 -0.063 0.000 1.052 374 T CA -0.573 61.535 62.100 0.013 0.000 0.996 374 T CB 1.536 70.511 68.868 0.178 0.000 1.070 374 T HN 0.991 nan 8.240 nan 0.000 0.465 375 C N 3.920 123.127 119.300 -0.155 0.000 2.705 375 C HA 0.850 5.309 4.460 -0.001 0.000 0.369 375 C C 0.564 175.443 174.990 -0.184 0.000 1.069 375 C CA 1.050 59.989 59.018 -0.131 0.000 1.260 375 C CB -0.183 27.506 27.740 -0.085 0.000 1.764 375 C HN 1.661 nan 8.230 nan 0.000 0.469 376 G N 5.777 114.507 108.800 -0.117 0.000 2.378 376 G HA2 0.019 3.978 3.960 -0.001 0.000 0.198 376 G HA3 0.019 3.978 3.960 -0.001 0.000 0.198 376 G C -0.834 174.055 174.900 -0.018 0.000 1.223 376 G CA -0.305 44.743 45.100 -0.086 0.000 1.088 376 G HN 0.901 nan 8.290 nan 0.000 0.530 377 M N 1.724 121.331 119.600 0.013 0.000 2.277 377 M HA 0.471 4.950 4.480 -0.001 0.000 0.350 377 M C 1.184 177.594 176.300 0.182 0.000 1.180 377 M CA -0.116 55.220 55.300 0.059 0.000 1.103 377 M CB 1.575 34.177 32.600 0.004 0.000 1.577 377 M HN 0.910 nan 8.290 nan 0.000 0.459 378 T N -1.619 112.974 114.554 0.066 0.000 2.899 378 T HA 0.130 4.479 4.350 -0.001 0.000 0.295 378 T C 1.071 175.737 174.700 -0.057 0.000 1.033 378 T CA -0.623 61.438 62.100 -0.064 0.000 1.084 378 T CB 0.674 69.465 68.868 -0.129 0.000 0.979 378 T HN 0.834 nan 8.240 nan 0.000 0.532 379 E N 1.342 121.494 120.200 -0.079 0.000 2.097 379 E HA -0.305 4.045 4.350 -0.001 0.000 0.196 379 E C 1.549 177.972 176.600 -0.295 0.000 1.000 379 E CA 1.595 57.913 56.400 -0.137 0.000 0.804 379 E CB -0.390 29.304 29.700 -0.009 0.000 0.740 379 E HN 0.790 nan 8.360 nan 0.000 0.454 380 E N 1.066 121.150 120.200 -0.193 0.000 2.085 380 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 380 E C 1.999 178.514 176.600 -0.141 0.000 0.994 380 E CA 1.615 57.909 56.400 -0.177 0.000 0.801 380 E CB -0.091 29.569 29.700 -0.067 0.000 0.743 380 E HN 0.474 nan 8.360 nan 0.000 0.453 381 E N -0.060 120.086 120.200 -0.090 0.000 2.028 381 E HA -0.125 4.224 4.350 -0.001 0.000 0.190 381 E C 2.069 178.656 176.600 -0.022 0.000 0.984 381 E CA 0.822 57.198 56.400 -0.041 0.000 0.800 381 E CB -0.123 29.566 29.700 -0.018 0.000 0.758 381 E HN 0.226 nan 8.360 nan 0.000 0.448 382 A N 1.415 124.209 122.820 -0.044 0.000 1.948 382 A HA -0.189 4.130 4.320 -0.001 0.000 0.220 382 A C 2.368 179.958 177.584 0.011 0.000 1.177 382 A CA 2.040 54.066 52.037 -0.017 0.000 0.636 382 A CB -0.777 18.151 19.000 -0.119 0.000 0.815 382 A HN 0.415 nan 8.150 nan 0.000 0.449 383 A N -0.629 122.101 122.820 -0.151 0.000 2.015 383 A HA -0.113 4.206 4.320 -0.001 0.000 0.219 383 A C 2.060 179.639 177.584 -0.009 0.000 1.163 383 A CA 1.674 53.616 52.037 -0.159 0.000 0.646 383 A CB -0.315 18.343 19.000 -0.570 0.000 0.806 383 A HN 0.572 nan 8.150 nan 0.000 0.448 384 K N -0.883 119.514 120.400 -0.006 0.000 2.305 384 K HA 0.007 4.326 4.320 -0.001 0.000 0.199 384 K C 0.602 177.228 176.600 0.043 0.000 1.047 384 K CA 1.129 57.428 56.287 0.022 0.000 0.976 384 K CB 0.004 32.508 32.500 0.007 0.000 0.765 384 K HN 0.414 nan 8.250 nan 0.000 0.474 385 N N -0.965 117.792 118.700 0.095 0.000 2.205 385 N HA 0.091 4.830 4.740 -0.001 0.000 0.201 385 N C -0.962 174.520 175.510 -0.046 0.000 1.128 385 N CA 0.148 53.228 53.050 0.051 0.000 0.867 385 N CB 0.574 39.119 38.487 0.097 0.000 0.996 385 N HN 0.033 nan 8.380 nan 0.000 0.503 386 Y N -0.349 119.955 120.300 0.007 0.000 2.512 386 Y HA 0.247 4.797 4.550 -0.001 0.000 0.348 386 Y C 0.880 176.803 175.900 0.038 0.000 0.990 386 Y CA -1.036 57.077 58.100 0.022 0.000 1.033 386 Y CB 1.891 40.366 38.460 0.025 0.000 1.259 386 Y HN -0.181 nan 8.280 nan 0.000 0.461 387 E N 0.290 120.592 120.200 0.170 0.000 2.012 387 E HA -0.079 4.270 4.350 -0.001 0.000 0.197 387 E C 0.053 176.745 176.600 0.153 0.000 1.007 387 E CA 1.752 58.225 56.400 0.121 0.000 0.816 387 E CB -0.149 29.602 29.700 0.084 0.000 0.762 387 E HN 0.561 nan 8.360 nan 0.000 0.451 388 T N -1.046 113.615 114.554 0.178 0.000 2.841 388 T HA 0.655 5.004 4.350 -0.001 0.000 0.285 388 T C -0.598 174.228 174.700 0.209 0.000 0.991 388 T CA -1.005 61.203 62.100 0.179 0.000 0.966 388 T CB 1.668 70.609 68.868 0.120 0.000 0.962 388 T HN -0.097 nan 8.240 nan 0.000 0.438 389 V N 2.103 122.170 119.914 0.254 0.000 2.487 389 V HA 0.804 4.923 4.120 -0.001 0.000 0.298 389 V C 0.159 176.398 176.094 0.243 0.000 1.028 389 V CA -1.018 61.404 62.300 0.203 0.000 0.860 389 V CB 1.512 33.434 31.823 0.165 0.000 0.991 389 V HN 1.252 nan 8.190 nan 0.000 0.427 390 A N 4.564 127.449 122.820 0.107 0.000 2.304 390 A HA 0.822 5.141 4.320 -0.001 0.000 0.323 390 A C -0.644 176.770 177.584 -0.283 0.000 1.195 390 A CA -0.508 51.411 52.037 -0.197 0.000 0.826 390 A CB 1.264 20.170 19.000 -0.157 0.000 1.184 390 A HN 0.683 nan 8.150 nan 0.000 0.496 391 V N 3.507 123.057 119.914 -0.606 0.000 2.370 391 V HA 0.323 4.442 4.120 -0.001 0.000 0.283 391 V C -1.075 174.668 176.094 -0.585 0.000 1.023 391 V CA -0.275 61.709 62.300 -0.526 0.000 0.857 391 V CB 0.410 31.711 31.823 -0.870 0.000 0.985 391 V HN 0.748 nan 8.190 nan 0.000 0.443 392 Y N 2.783 122.944 120.300 -0.231 0.000 2.360 392 Y HA 0.774 5.323 4.550 -0.001 0.000 0.337 392 Y C 0.399 176.272 175.900 -0.045 0.000 1.039 392 Y CA -0.597 57.427 58.100 -0.128 0.000 1.109 392 Y CB 1.964 40.391 38.460 -0.055 0.000 1.201 392 Y HN 0.713 nan 8.280 nan 0.000 0.458 393 A N 1.838 124.736 122.820 0.130 0.000 2.455 393 A HA 0.746 5.065 4.320 -0.001 0.000 0.300 393 A C -1.047 176.634 177.584 0.163 0.000 1.040 393 A CA -0.642 51.480 52.037 0.141 0.000 0.697 393 A CB 1.761 20.831 19.000 0.116 0.000 1.265 393 A HN 0.545 nan 8.150 nan 0.000 0.407 394 S N 1.044 116.864 115.700 0.200 0.000 2.668 394 S HA 0.681 5.150 4.470 -0.001 0.000 0.277 394 S C -0.921 173.865 174.600 0.309 0.000 1.170 394 S CA -0.236 58.109 58.200 0.242 0.000 0.994 394 S CB 1.139 64.490 63.200 0.252 0.000 1.051 394 S HN 0.911 nan 8.310 nan 0.000 0.484 395 S N 3.781 119.643 115.700 0.269 0.000 2.501 395 S HA 0.934 5.404 4.470 -0.001 0.000 0.301 395 S C -1.071 173.741 174.600 0.353 0.000 1.096 395 S CA -0.577 57.758 58.200 0.225 0.000 1.063 395 S CB 0.764 64.029 63.200 0.109 0.000 1.042 395 S HN 0.711 nan 8.310 nan 0.000 0.494 396 F N -1.186 118.843 119.950 0.133 0.000 2.678 396 F HA 0.630 5.156 4.527 -0.002 0.000 0.308 396 F C -0.858 175.021 175.800 0.131 0.000 1.118 396 F CA -0.871 57.196 58.000 0.112 0.000 0.959 396 F CB 0.806 39.861 39.000 0.093 0.000 1.305 396 F HN 0.276 nan 8.300 nan 0.000 0.443 397 T N 3.258 117.930 114.554 0.197 0.000 2.770 397 T HA 0.485 4.834 4.350 -0.001 0.000 0.297 397 T C -2.639 172.206 174.700 0.243 0.000 0.997 397 T CA -1.141 61.043 62.100 0.140 0.000 0.949 397 T CB 0.948 69.885 68.868 0.115 0.000 0.941 397 T HN 0.362 nan 8.240 nan 0.000 0.457 398 P HA 0.103 nan 4.420 nan 0.000 0.265 398 P C 0.915 178.280 177.300 0.108 0.000 1.187 398 P CA -0.102 63.112 63.100 0.190 0.000 0.766 398 P CB 0.581 32.334 31.700 0.089 0.000 0.820 399 L N 2.219 123.486 121.223 0.073 0.000 2.131 399 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 399 L C 2.291 179.181 176.870 0.034 0.000 1.092 399 L CA 1.486 56.360 54.840 0.057 0.000 0.759 399 L CB -0.691 41.395 42.059 0.045 0.000 0.903 399 L HN 0.517 nan 8.230 nan 0.000 0.435 400 M N -1.933 117.658 119.600 -0.015 0.000 2.346 400 M HA -0.199 4.280 4.480 -0.001 0.000 0.263 400 M C 1.631 177.936 176.300 0.008 0.000 1.064 400 M CA 1.739 57.056 55.300 0.029 0.000 1.083 400 M CB -0.719 31.866 32.600 -0.025 0.000 1.399 400 M HN 0.143 nan 8.290 nan 0.000 0.435 401 H N 0.894 120.025 119.070 0.101 0.000 2.547 401 H HA 0.175 4.731 4.556 -0.001 0.000 0.266 401 H C 1.243 176.591 175.328 0.034 0.000 0.988 401 H CA 0.483 56.570 56.048 0.065 0.000 1.147 401 H CB -0.387 29.390 29.762 0.026 0.000 1.365 401 H HN 0.591 nan 8.280 nan 0.000 0.589 402 N N 0.631 119.395 118.700 0.107 0.000 2.171 402 N HA -0.061 4.679 4.740 -0.001 0.000 0.184 402 N C 1.978 177.477 175.510 -0.017 0.000 1.021 402 N CA 0.681 53.758 53.050 0.044 0.000 0.854 402 N CB 0.221 38.722 38.487 0.024 0.000 0.994 402 N HN 0.370 nan 8.380 nan 0.000 0.426 403 I N 0.764 121.278 120.570 -0.093 0.000 2.277 403 I HA -0.161 4.008 4.170 -0.001 0.000 0.243 403 I C 2.502 178.484 176.117 -0.225 0.000 1.094 403 I CA 0.791 61.914 61.300 -0.295 0.000 1.393 403 I CB -0.343 37.239 38.000 -0.698 0.000 1.078 403 I HN 0.105 nan 8.210 nan 0.000 0.417 404 S N 0.586 116.283 115.700 -0.006 0.000 2.402 404 S HA -0.036 4.433 4.470 -0.001 0.000 0.229 404 S C 1.868 176.563 174.600 0.158 0.000 1.021 404 S CA 1.226 59.551 58.200 0.209 0.000 0.974 404 S CB -0.112 63.344 63.200 0.426 0.000 0.800 404 S HN 0.655 nan 8.310 nan 0.000 0.484 405 G N 0.134 109.010 108.800 0.126 0.000 2.254 405 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.225 405 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.225 405 G C 0.487 175.461 174.900 0.124 0.000 1.003 405 G CA 0.162 45.323 45.100 0.102 0.000 0.622 405 G HN 0.749 nan 8.290 nan 0.000 0.507 406 S N 1.412 117.192 115.700 0.134 0.000 4.085 406 S HA 0.259 4.728 4.470 -0.001 0.000 0.189 406 S C 1.433 175.942 174.600 -0.151 0.000 1.392 406 S CA 0.433 58.646 58.200 0.022 0.000 0.972 406 S CB 0.373 63.469 63.200 -0.172 0.000 1.482 406 S HN 0.562 nan 8.310 nan 0.000 0.446 407 K N 1.197 121.626 120.400 0.048 0.000 2.442 407 K HA -0.093 4.226 4.320 -0.001 0.000 0.198 407 K C 1.838 178.432 176.600 -0.009 0.000 1.042 407 K CA 0.729 57.032 56.287 0.026 0.000 0.958 407 K CB -0.100 32.441 32.500 0.067 0.000 0.766 407 K HN 0.674 nan 8.250 nan 0.000 0.474 408 H N -0.064 118.955 119.070 -0.086 0.000 2.547 408 H HA 0.071 4.627 4.556 -0.001 0.000 0.272 408 H C 0.075 175.328 175.328 -0.125 0.000 0.989 408 H CA 0.387 56.384 56.048 -0.085 0.000 1.214 408 H CB -0.025 29.694 29.762 -0.072 0.000 1.389 408 H HN -0.074 nan 8.280 nan 0.000 0.577 409 K N 2.340 122.313 120.400 -0.712 0.000 2.278 409 K HA 0.078 4.398 4.320 -0.001 0.000 0.237 409 K C -0.234 176.193 176.600 -0.289 0.000 1.229 409 K CA -0.072 55.844 56.287 -0.618 0.000 1.155 409 K CB 0.334 32.279 32.500 -0.925 0.000 1.590 409 K HN 0.362 nan 8.250 nan 0.000 0.290 410 E N 1.200 121.285 120.200 -0.191 0.000 2.344 410 E HA 0.014 4.364 4.350 -0.001 0.000 0.270 410 E C -0.765 175.713 176.600 -0.203 0.000 1.021 410 E CA -0.160 56.151 56.400 -0.148 0.000 0.887 410 E CB 0.552 30.190 29.700 -0.103 0.000 0.997 410 E HN 0.194 nan 8.360 nan 0.000 0.429 411 F N 3.759 123.414 119.950 -0.493 0.000 2.410 411 F HA 0.263 4.790 4.527 -0.001 0.000 0.348 411 F C -0.033 175.463 175.800 -0.507 0.000 1.106 411 F CA -0.208 57.440 58.000 -0.587 0.000 1.163 411 F CB 0.702 39.131 39.000 -0.952 0.000 1.129 411 F HN 0.334 nan 8.300 nan 0.000 0.516 412 M N 7.709 127.085 119.600 -0.373 0.000 2.326 412 M HA 0.567 5.046 4.480 -0.001 0.000 0.306 412 M C -1.887 174.429 176.300 0.028 0.000 1.054 412 M CA -0.386 54.862 55.300 -0.087 0.000 0.922 412 M CB 1.314 33.852 32.600 -0.104 0.000 1.632 412 M HN 0.516 nan 8.290 nan 0.000 0.436 413 I N 4.530 125.239 120.570 0.232 0.000 2.465 413 I HA 0.525 4.694 4.170 -0.001 0.000 0.291 413 I C -0.733 175.508 176.117 0.206 0.000 1.014 413 I CA -0.776 60.673 61.300 0.249 0.000 1.093 413 I CB 2.095 40.303 38.000 0.347 0.000 1.267 413 I HN 0.675 nan 8.210 nan 0.000 0.431 414 R N 6.752 127.370 120.500 0.196 0.000 2.483 414 R HA 0.622 4.961 4.340 -0.001 0.000 0.303 414 R C -1.278 175.147 176.300 0.209 0.000 0.987 414 R CA -0.664 55.556 56.100 0.200 0.000 0.881 414 R CB 2.174 32.586 30.300 0.188 0.000 1.177 414 R HN 0.535 nan 8.270 nan 0.000 0.451 415 I N 4.325 125.001 120.570 0.177 0.000 2.336 415 I HA 0.364 4.534 4.170 -0.001 0.000 0.292 415 I C -0.007 176.187 176.117 0.128 0.000 0.991 415 I CA -0.866 60.496 61.300 0.103 0.000 1.227 415 I CB 1.347 39.336 38.000 -0.018 0.000 1.366 415 I HN 0.335 nan 8.210 nan 0.000 0.466 416 I N 5.473 126.081 120.570 0.065 0.000 2.339 416 I HA 0.363 4.532 4.170 -0.001 0.000 0.290 416 I C 0.329 176.422 176.117 -0.040 0.000 0.994 416 I CA -0.268 61.056 61.300 0.040 0.000 1.191 416 I CB 1.251 39.282 38.000 0.052 0.000 1.343 416 I HN 0.592 nan 8.210 nan 0.000 0.458 417 T N 1.962 116.510 114.554 -0.009 0.000 2.908 417 T HA 0.402 4.752 4.350 -0.001 0.000 0.290 417 T C -0.267 174.381 174.700 -0.085 0.000 1.034 417 T CA -0.932 61.131 62.100 -0.062 0.000 1.010 417 T CB 2.083 70.961 68.868 0.016 0.000 1.068 417 T HN 0.428 nan 8.240 nan 0.000 0.481 418 N N 1.037 119.642 118.700 -0.157 0.000 2.405 418 N HA 0.097 4.836 4.740 -0.001 0.000 0.260 418 N C 1.051 176.588 175.510 0.046 0.000 1.152 418 N CA -0.270 52.725 53.050 -0.092 0.000 0.948 418 N CB 1.353 39.773 38.487 -0.110 0.000 1.111 418 N HN 0.888 nan 8.380 nan 0.000 0.485 419 E N 2.912 123.181 120.200 0.115 0.000 2.110 419 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 419 E C 1.023 177.694 176.600 0.118 0.000 0.988 419 E CA 1.646 58.142 56.400 0.160 0.000 0.804 419 E CB -0.180 29.655 29.700 0.226 0.000 0.745 419 E HN 0.628 nan 8.360 nan 0.000 0.458 420 S N 1.078 116.843 115.700 0.109 0.000 2.369 420 S HA -0.246 4.224 4.470 -0.001 0.000 0.225 420 S C 1.522 176.164 174.600 0.070 0.000 1.043 420 S CA 1.833 60.085 58.200 0.087 0.000 1.074 420 S CB -0.591 62.670 63.200 0.102 0.000 0.962 420 S HN 0.694 nan 8.310 nan 0.000 0.433 421 N N -0.395 118.345 118.700 0.067 0.000 2.159 421 N HA 0.201 4.940 4.740 -0.001 0.000 0.217 421 N C 0.938 176.463 175.510 0.025 0.000 1.223 421 N CA 0.929 54.006 53.050 0.045 0.000 0.896 421 N CB 0.416 38.928 38.487 0.042 0.000 1.064 421 N HN 0.520 nan 8.380 nan 0.000 0.518 422 G N 0.709 109.526 108.800 0.027 0.000 2.176 422 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.253 422 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.253 422 G C -0.285 174.566 174.900 -0.082 0.000 0.979 422 G CA 0.240 45.337 45.100 -0.005 0.000 0.641 422 G HN 0.558 nan 8.290 nan 0.000 0.530 423 E N 0.652 120.810 120.200 -0.071 0.000 2.415 423 E HA 0.311 4.660 4.350 -0.001 0.000 0.263 423 E C 0.472 176.969 176.600 -0.172 0.000 0.995 423 E CA -0.258 56.076 56.400 -0.110 0.000 0.915 423 E CB 0.624 30.291 29.700 -0.056 0.000 0.951 423 E HN 0.147 nan 8.360 nan 0.000 0.449 424 V N 7.441 127.213 119.914 -0.237 0.000 2.439 424 V HA -0.021 4.098 4.120 -0.001 0.000 0.271 424 V C 1.214 177.193 176.094 -0.191 0.000 1.040 424 V CA 0.266 62.401 62.300 -0.276 0.000 1.002 424 V CB 0.644 32.202 31.823 -0.441 0.000 1.000 424 V HN 0.709 nan 8.190 nan 0.000 0.477 425 L N 4.181 125.291 121.223 -0.187 0.000 2.408 425 L HA 0.448 4.787 4.340 -0.001 0.000 0.215 425 L C 1.099 177.896 176.870 -0.121 0.000 1.081 425 L CA 0.665 55.400 54.840 -0.175 0.000 0.840 425 L CB 0.093 41.983 42.059 -0.283 0.000 1.002 425 L HN 0.754 nan 8.230 nan 0.000 0.468 426 G N -0.438 108.290 108.800 -0.120 0.000 2.746 426 G HA2 0.554 4.513 3.960 -0.001 0.000 0.297 426 G HA3 0.554 4.513 3.960 -0.001 0.000 0.297 426 G C -1.854 172.888 174.900 -0.264 0.000 1.426 426 G CA -0.261 44.733 45.100 -0.177 0.000 0.989 426 G HN -0.274 nan 8.290 nan 0.000 0.520 427 V N 3.028 122.669 119.914 -0.455 0.000 2.531 427 V HA 0.548 4.668 4.120 -0.001 0.000 0.301 427 V C -1.036 174.734 176.094 -0.540 0.000 1.034 427 V CA -0.864 61.250 62.300 -0.310 0.000 0.865 427 V CB 1.709 33.501 31.823 -0.052 0.000 0.995 427 V HN 0.795 nan 8.190 nan 0.000 0.424 428 H N 5.696 124.799 119.070 0.055 0.000 2.727 428 H HA 0.609 5.165 4.556 -0.001 0.000 0.330 428 H C -0.873 174.469 175.328 0.023 0.000 0.986 428 H CA -0.483 55.591 56.048 0.042 0.000 1.251 428 H CB 1.902 31.694 29.762 0.049 0.000 1.493 428 H HN 0.486 nan 8.280 nan 0.000 0.515 429 M N 3.360 122.997 119.600 0.062 0.000 2.395 429 M HA 0.304 4.783 4.480 -0.001 0.000 0.307 429 M C -1.064 175.094 176.300 -0.237 0.000 1.091 429 M CA -1.043 54.210 55.300 -0.079 0.000 0.919 429 M CB 3.051 35.634 32.600 -0.028 0.000 1.662 429 M HN 0.264 nan 8.290 nan 0.000 0.440 430 L N 2.344 123.297 121.223 -0.450 0.000 2.362 430 L HA 1.002 5.341 4.340 -0.001 0.000 0.275 430 L C -0.284 176.054 176.870 -0.886 0.000 0.998 430 L CA 0.440 54.988 54.840 -0.487 0.000 0.820 430 L CB 1.886 43.762 42.059 -0.306 0.000 1.270 430 L HN 0.846 nan 8.230 nan 0.000 0.415 431 G N 2.892 111.314 108.800 -0.630 0.000 2.351 431 G HA2 0.023 3.982 3.960 -0.001 0.000 0.353 431 G HA3 0.023 3.982 3.960 -0.001 0.000 0.353 431 G C -1.703 173.120 174.900 -0.128 0.000 1.358 431 G CA -0.928 43.884 45.100 -0.481 0.000 0.995 431 G HN 0.598 nan 8.290 nan 0.000 0.611 432 D N 0.150 120.616 120.400 0.109 0.000 2.443 432 D HA 0.404 5.043 4.640 -0.001 0.000 0.239 432 D C 1.188 177.625 176.300 0.227 0.000 1.136 432 D CA 1.548 55.627 54.000 0.131 0.000 0.879 432 D CB 1.048 41.918 40.800 0.117 0.000 1.195 432 D HN 0.938 nan 8.370 nan 0.000 0.443 433 S N 0.001 115.772 115.700 0.119 0.000 2.929 433 S HA -0.287 4.182 4.470 -0.001 0.000 0.271 433 S C 1.426 176.098 174.600 0.120 0.000 1.295 433 S CA 0.778 59.043 58.200 0.109 0.000 1.277 433 S CB -1.186 62.070 63.200 0.095 0.000 1.557 433 S HN 0.726 nan 8.310 nan 0.000 0.666 434 A N 1.509 124.390 122.820 0.103 0.000 1.908 434 A HA -0.029 4.290 4.320 -0.001 0.000 0.218 434 A C -0.015 177.545 177.584 -0.040 0.000 1.181 434 A CA 2.099 54.158 52.037 0.037 0.000 0.627 434 A CB -1.595 17.330 19.000 -0.126 0.000 0.818 434 A HN 0.544 nan 8.150 nan 0.000 0.445 435 P HA -0.124 nan 4.420 nan 0.000 0.218 435 P C 1.210 178.497 177.300 -0.022 0.000 1.149 435 P CA 1.127 64.136 63.100 -0.152 0.000 0.817 435 P CB 0.007 31.512 31.700 -0.325 0.000 0.785 436 E N -0.575 119.635 120.200 0.017 0.000 2.072 436 E HA -0.056 4.293 4.350 -0.001 0.000 0.190 436 E C 2.141 178.750 176.600 0.015 0.000 0.982 436 E CA 0.895 57.313 56.400 0.030 0.000 0.803 436 E CB -0.681 29.041 29.700 0.036 0.000 0.755 436 E HN 0.325 nan 8.360 nan 0.000 0.453 437 I N 0.810 121.395 120.570 0.026 0.000 2.202 437 I HA -0.236 3.933 4.170 -0.001 0.000 0.242 437 I C 2.483 178.600 176.117 -0.000 0.000 1.091 437 I CA 0.565 61.876 61.300 0.018 0.000 1.368 437 I CB -0.195 37.843 38.000 0.062 0.000 1.058 437 I HN 0.019 nan 8.210 nan 0.000 0.410 438 I N 0.934 121.507 120.570 0.004 0.000 2.423 438 I HA -0.313 3.856 4.170 -0.001 0.000 0.254 438 I C 2.449 178.556 176.117 -0.017 0.000 1.151 438 I CA 1.523 62.817 61.300 -0.011 0.000 1.421 438 I CB -0.372 37.614 38.000 -0.022 0.000 1.079 438 I HN 0.243 nan 8.210 nan 0.000 0.431 439 Q N 0.564 120.357 119.800 -0.012 0.000 2.030 439 Q HA -0.202 4.137 4.340 -0.001 0.000 0.204 439 Q C 2.317 178.307 176.000 -0.016 0.000 0.986 439 Q CA 2.743 58.539 55.803 -0.010 0.000 0.843 439 Q CB -0.517 28.220 28.738 -0.001 0.000 0.904 439 Q HN 0.636 nan 8.270 nan 0.000 0.420 440 S N -1.240 114.445 115.700 -0.024 0.000 2.481 440 S HA -0.037 4.432 4.470 -0.001 0.000 0.231 440 S C 1.943 176.518 174.600 -0.043 0.000 0.996 440 S CA 0.808 58.988 58.200 -0.035 0.000 0.942 440 S CB -0.344 62.828 63.200 -0.046 0.000 0.768 440 S HN 0.198 nan 8.310 nan 0.000 0.520 441 V N 2.453 122.342 119.914 -0.041 0.000 2.358 441 V HA -0.059 4.061 4.120 -0.001 0.000 0.246 441 V C 2.834 178.936 176.094 0.014 0.000 1.047 441 V CA 1.879 64.165 62.300 -0.022 0.000 1.035 441 V CB -1.559 30.258 31.823 -0.010 0.000 0.658 441 V HN 0.629 nan 8.190 nan 0.000 0.452 442 G N -0.207 108.591 108.800 -0.004 0.000 2.448 442 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.219 442 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.219 442 G C 1.541 176.440 174.900 -0.000 0.000 1.127 442 G CA 0.930 46.027 45.100 -0.006 0.000 0.766 442 G HN 0.506 nan 8.290 nan 0.000 0.552 443 I N 0.252 120.822 120.570 -0.001 0.000 2.202 443 I HA -0.182 3.987 4.170 -0.001 0.000 0.242 443 I C 2.828 178.953 176.117 0.013 0.000 1.091 443 I CA 0.565 61.866 61.300 0.001 0.000 1.368 443 I CB -0.429 37.567 38.000 -0.006 0.000 1.058 443 I HN 0.171 nan 8.210 nan 0.000 0.410 444 C N 0.588 119.905 119.300 0.028 0.000 2.413 444 C HA -0.219 4.240 4.460 -0.001 0.000 0.277 444 C C 2.958 177.986 174.990 0.063 0.000 1.228 444 C CA 1.111 60.170 59.018 0.068 0.000 1.731 444 C CB -0.832 26.995 27.740 0.145 0.000 2.042 444 C HN 0.478 nan 8.230 nan 0.000 0.468 445 M N 0.174 119.807 119.600 0.055 0.000 2.229 445 M HA -0.141 4.338 4.480 -0.001 0.000 0.264 445 M C 2.206 178.509 176.300 0.004 0.000 1.063 445 M CA 1.462 56.772 55.300 0.018 0.000 1.114 445 M CB -0.442 32.160 32.600 0.003 0.000 1.387 445 M HN 0.253 nan 8.290 nan 0.000 0.420 446 K N 1.181 121.585 120.400 0.006 0.000 2.063 446 K HA -0.065 4.254 4.320 -0.001 0.000 0.208 446 K C 1.459 178.062 176.600 0.006 0.000 1.048 446 K CA 1.551 57.840 56.287 0.003 0.000 0.928 446 K CB -0.144 32.357 32.500 0.001 0.000 0.713 446 K HN 0.287 nan 8.250 nan 0.000 0.442 447 M N -0.289 119.317 119.600 0.010 0.000 2.682 447 M HA 0.127 4.606 4.480 -0.001 0.000 0.235 447 M C 0.515 176.819 176.300 0.006 0.000 1.114 447 M CA 0.707 56.012 55.300 0.009 0.000 1.053 447 M CB 0.062 32.670 32.600 0.013 0.000 1.599 447 M HN 0.379 nan 8.290 nan 0.000 0.520 448 G N 1.802 110.602 108.800 0.001 0.000 2.333 448 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.296 448 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.296 448 G C 0.068 174.952 174.900 -0.027 0.000 1.059 448 G CA 0.061 45.155 45.100 -0.011 0.000 1.050 448 G HN 0.722 nan 8.290 nan 0.000 0.508 449 A N -0.245 122.558 122.820 -0.029 0.000 2.445 449 A HA 0.659 4.978 4.320 -0.001 0.000 0.242 449 A C 0.723 178.208 177.584 -0.165 0.000 1.075 449 A CA 0.505 52.513 52.037 -0.049 0.000 0.777 449 A CB 0.529 19.563 19.000 0.056 0.000 1.013 449 A HN 0.589 nan 8.150 nan 0.000 0.493 450 K N 0.975 121.261 120.400 -0.189 0.000 2.166 450 K HA 0.386 4.705 4.320 -0.001 0.000 0.245 450 K C 0.767 177.109 176.600 -0.431 0.000 0.967 450 K CA -0.792 55.344 56.287 -0.252 0.000 0.863 450 K CB 1.604 34.019 32.500 -0.141 0.000 1.107 450 K HN 0.535 nan 8.250 nan 0.000 0.436 451 I N 1.673 121.970 120.570 -0.454 0.000 2.423 451 I HA -0.296 3.873 4.170 -0.001 0.000 0.254 451 I C 1.700 177.497 176.117 -0.534 0.000 1.151 451 I CA 1.799 62.763 61.300 -0.560 0.000 1.421 451 I CB -0.105 37.619 38.000 -0.460 0.000 1.079 451 I HN 0.711 nan 8.210 nan 0.000 0.431 452 S N -0.844 114.608 115.700 -0.413 0.000 2.447 452 S HA -0.143 4.326 4.470 -0.001 0.000 0.233 452 S C 1.736 176.074 174.600 -0.437 0.000 1.006 452 S CA 1.087 58.954 58.200 -0.555 0.000 0.957 452 S CB -0.569 62.544 63.200 -0.145 0.000 0.773 452 S HN 0.494 nan 8.310 nan 0.000 0.507 453 D N 0.643 120.907 120.400 -0.226 0.000 2.224 453 D HA 0.039 4.678 4.640 -0.001 0.000 0.205 453 D C 1.282 177.644 176.300 0.103 0.000 0.965 453 D CA 0.762 54.742 54.000 -0.034 0.000 0.852 453 D CB -0.142 40.688 40.800 0.050 0.000 0.947 453 D HN 0.333 nan 8.370 nan 0.000 0.494 454 F N 1.238 121.019 119.950 -0.283 0.000 2.053 454 F HA -0.086 4.440 4.527 -0.001 0.000 0.292 454 F C 2.419 178.124 175.800 -0.158 0.000 1.125 454 F CA 1.022 58.901 58.000 -0.201 0.000 1.193 454 F CB -1.363 37.523 39.000 -0.190 0.000 0.996 454 F HN 0.145 nan 8.300 nan 0.000 0.470 455 H N -1.319 117.832 119.070 0.136 0.000 2.563 455 H HA 0.109 4.664 4.556 -0.002 0.000 0.272 455 H C 1.655 177.000 175.328 0.029 0.000 1.005 455 H CA 0.769 56.848 56.048 0.052 0.000 1.171 455 H CB -1.014 28.766 29.762 0.030 0.000 1.351 455 H HN 0.147 nan 8.280 nan 0.000 0.602 456 S N -1.070 114.651 115.700 0.034 0.000 2.501 456 S HA 0.025 4.494 4.470 -0.001 0.000 0.220 456 S C 0.733 175.349 174.600 0.026 0.000 0.997 456 S CA -0.105 58.130 58.200 0.058 0.000 0.919 456 S CB -0.354 62.852 63.200 0.011 0.000 0.778 456 S HN 0.327 nan 8.310 nan 0.000 0.523 457 T N 3.404 117.962 114.554 0.006 0.000 2.794 457 T HA 0.415 4.764 4.350 -0.001 0.000 0.296 457 T C 0.130 174.820 174.700 -0.016 0.000 0.949 457 T CA -0.361 61.729 62.100 -0.017 0.000 1.101 457 T CB 0.560 69.396 68.868 -0.053 0.000 0.905 457 T HN 0.259 nan 8.240 nan 0.000 0.516 458 I N 2.937 123.496 120.570 -0.018 0.000 2.618 458 I HA 0.220 4.389 4.170 -0.001 0.000 0.284 458 I C 1.455 177.553 176.117 -0.032 0.000 1.146 458 I CA -0.036 61.251 61.300 -0.021 0.000 1.425 458 I CB 0.401 38.390 38.000 -0.018 0.000 1.383 458 I HN 0.699 nan 8.210 nan 0.000 0.562 459 G N 5.512 114.291 108.800 -0.034 0.000 2.634 459 G HA2 0.419 4.378 3.960 -0.001 0.000 0.255 459 G HA3 0.419 4.378 3.960 -0.001 0.000 0.255 459 G C -0.513 174.377 174.900 -0.017 0.000 1.205 459 G CA -0.425 44.654 45.100 -0.036 0.000 0.884 459 G HN 0.406 nan 8.290 nan 0.000 0.549 460 V N 0.971 120.876 119.914 -0.015 0.000 2.370 460 V HA 0.360 4.479 4.120 -0.001 0.000 0.283 460 V C -0.458 175.659 176.094 0.039 0.000 1.023 460 V CA -0.641 61.659 62.300 0.000 0.000 0.857 460 V CB 1.012 32.816 31.823 -0.031 0.000 0.985 460 V HN 0.859 nan 8.190 nan 0.000 0.443 461 H N 5.646 124.680 119.070 -0.059 0.000 2.538 461 H HA 0.763 5.317 4.556 -0.002 0.000 0.353 461 H C -2.540 172.760 175.328 -0.048 0.000 1.109 461 H CA -1.656 54.356 56.048 -0.060 0.000 1.192 461 H CB 2.174 31.903 29.762 -0.056 0.000 1.555 461 H HN 0.569 nan 8.280 nan 0.000 0.518 462 P HA 0.306 nan 4.420 nan 0.000 0.297 462 P C -1.156 175.988 177.300 -0.260 0.000 1.319 462 P CA -0.646 62.065 63.100 -0.648 0.000 0.810 462 P CB 1.492 32.765 31.700 -0.712 0.000 0.947 463 T N -2.097 112.355 114.554 -0.171 0.000 2.838 463 T HA 0.393 4.743 4.350 -0.001 0.000 0.292 463 T C 0.789 175.401 174.700 -0.147 0.000 1.113 463 T CA -0.525 61.493 62.100 -0.135 0.000 1.008 463 T CB 1.206 70.008 68.868 -0.110 0.000 1.259 463 T HN 0.002 nan 8.240 nan 0.000 0.520 464 S N -0.116 115.470 115.700 -0.190 0.000 2.425 464 S HA 0.155 4.624 4.470 -0.001 0.000 0.225 464 S C 2.349 176.760 174.600 -0.315 0.000 1.024 464 S CA 0.706 58.715 58.200 -0.319 0.000 0.951 464 S CB -0.713 62.021 63.200 -0.778 0.000 0.796 464 S HN 0.886 nan 8.310 nan 0.000 0.498 465 A N 2.103 124.793 122.820 -0.217 0.000 2.015 465 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 465 A C 1.893 179.407 177.584 -0.117 0.000 1.163 465 A CA 1.474 53.434 52.037 -0.128 0.000 0.646 465 A CB -0.577 18.366 19.000 -0.094 0.000 0.806 465 A HN 0.746 nan 8.150 nan 0.000 0.448 466 E N -0.115 120.009 120.200 -0.127 0.000 2.333 466 E HA -0.231 4.118 4.350 -0.001 0.000 0.198 466 E C 1.503 178.030 176.600 -0.121 0.000 1.007 466 E CA 1.320 57.655 56.400 -0.108 0.000 0.845 466 E CB -0.205 29.453 29.700 -0.070 0.000 0.766 466 E HN 0.513 nan 8.360 nan 0.000 0.507 467 E N 1.110 121.213 120.200 -0.161 0.000 2.418 467 E HA -0.039 4.310 4.350 -0.001 0.000 0.197 467 E C 1.770 178.361 176.600 -0.016 0.000 1.026 467 E CA 0.403 56.709 56.400 -0.157 0.000 0.862 467 E CB -0.198 29.306 29.700 -0.327 0.000 0.799 467 E HN 0.426 nan 8.360 nan 0.000 0.518 468 L N -0.618 120.598 121.223 -0.012 0.000 2.131 468 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 468 L C 1.820 178.707 176.870 0.028 0.000 1.092 468 L CA 1.000 55.843 54.840 0.006 0.000 0.759 468 L CB -0.176 41.790 42.059 -0.156 0.000 0.903 468 L HN 0.293 nan 8.230 nan 0.000 0.435 469 C N -1.652 117.636 119.300 -0.020 0.000 2.626 469 C HA 0.093 4.553 4.460 -0.001 0.000 0.266 469 C C 1.865 176.898 174.990 0.072 0.000 1.317 469 C CA -0.081 58.954 59.018 0.029 0.000 1.716 469 C CB -0.789 26.937 27.740 -0.024 0.000 1.819 469 C HN 0.306 nan 8.230 nan 0.000 0.578 470 S N 0.497 116.222 115.700 0.042 0.000 2.624 470 S HA 0.367 4.837 4.470 -0.001 0.000 0.246 470 S C 0.079 174.713 174.600 0.056 0.000 1.072 470 S CA -0.011 58.205 58.200 0.027 0.000 1.045 470 S CB -0.180 63.001 63.200 -0.033 0.000 0.851 470 S HN 0.537 nan 8.310 nan 0.000 0.480 471 M N 1.266 120.928 119.600 0.104 0.000 2.027 471 M HA 0.417 4.896 4.480 -0.001 0.000 0.329 471 M C 0.711 177.113 176.300 0.171 0.000 0.971 471 M CA -0.187 55.200 55.300 0.145 0.000 0.933 471 M CB 1.286 33.979 32.600 0.155 0.000 1.392 471 M HN 0.042 nan 8.290 nan 0.000 0.394 472 R N -0.232 120.355 120.500 0.144 0.000 2.140 472 R HA 0.189 4.528 4.340 -0.001 0.000 0.200 472 R C 0.158 176.604 176.300 0.244 0.000 1.069 472 R CA 0.610 56.756 56.100 0.076 0.000 1.088 472 R CB 0.489 30.699 30.300 -0.150 0.000 1.012 472 R HN 0.429 nan 8.270 nan 0.000 0.500 473 T N 3.885 118.520 114.554 0.134 0.000 2.761 473 T HA 0.244 4.593 4.350 -0.001 0.000 0.296 473 T C -2.444 172.168 174.700 -0.147 0.000 0.934 473 T CA -1.295 60.822 62.100 0.027 0.000 1.091 473 T CB 1.390 70.261 68.868 0.005 0.000 0.896 473 T HN -0.077 nan 8.240 nan 0.000 0.515 474 P HA 0.242 nan 4.420 nan 0.000 0.269 474 P C 0.433 177.391 177.300 -0.569 0.000 1.209 474 P CA -0.324 62.150 63.100 -1.044 0.000 0.776 474 P CB 0.530 31.448 31.700 -1.303 0.000 0.876 475 A N 2.730 125.246 122.820 -0.507 0.000 1.897 475 A HA 0.047 4.366 4.320 -0.001 0.000 0.215 475 A C 0.481 178.009 177.584 -0.094 0.000 1.181 475 A CA 1.666 53.584 52.037 -0.198 0.000 0.620 475 A CB -0.895 18.067 19.000 -0.063 0.000 0.821 475 A HN 0.719 nan 8.150 nan 0.000 0.443 476 Y N -5.725 114.321 120.300 -0.422 0.000 2.953 476 Y HA 0.721 5.270 4.550 -0.001 0.000 0.321 476 Y C -0.972 174.537 175.900 -0.651 0.000 1.514 476 Y CA -2.616 55.262 58.100 -0.370 0.000 1.091 476 Y CB 0.369 38.711 38.460 -0.197 0.000 1.700 476 Y HN -0.056 nan 8.280 nan 0.000 0.436 477 F N -0.865 119.091 119.950 0.010 0.000 2.664 477 F HA 0.645 5.171 4.527 -0.001 0.000 0.317 477 F C -1.568 174.163 175.800 -0.114 0.000 1.108 477 F CA -1.193 56.773 58.000 -0.058 0.000 0.957 477 F CB 2.151 41.135 39.000 -0.025 0.000 1.365 477 F HN 0.385 nan 8.300 nan 0.000 0.475 478 Y N 0.710 121.182 120.300 0.287 0.000 2.332 478 Y HA 0.327 4.876 4.550 -0.001 0.000 0.326 478 Y C -0.563 175.436 175.900 0.164 0.000 0.978 478 Y CA -0.738 57.483 58.100 0.200 0.000 1.205 478 Y CB 1.766 40.315 38.460 0.149 0.000 1.131 478 Y HN 0.449 nan 8.280 nan 0.000 0.462 479 E N 2.676 123.017 120.200 0.235 0.000 2.055 479 E HA 0.253 4.602 4.350 -0.001 0.000 0.274 479 E C -0.196 176.489 176.600 0.142 0.000 0.949 479 E CA -0.245 56.243 56.400 0.147 0.000 0.775 479 E CB 0.465 30.205 29.700 0.067 0.000 1.097 479 E HN 0.716 nan 8.360 nan 0.000 0.404 480 S N 2.861 118.644 115.700 0.139 0.000 3.378 480 S HA -0.258 4.211 4.470 -0.001 0.000 0.365 480 S C 0.978 175.652 174.600 0.124 0.000 0.951 480 S CA 0.595 58.863 58.200 0.114 0.000 1.274 480 S CB -2.179 61.065 63.200 0.073 0.000 0.915 480 S HN 1.234 nan 8.310 nan 0.000 0.513 481 G N -0.281 108.622 108.800 0.171 0.000 2.213 481 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.236 481 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.236 481 G C -0.107 174.946 174.900 0.256 0.000 0.991 481 G CA 0.384 45.583 45.100 0.165 0.000 0.629 481 G HN 0.944 nan 8.290 nan 0.000 0.517 482 K N 0.081 120.644 120.400 0.272 0.000 2.316 482 K HA 0.572 4.891 4.320 -0.001 0.000 0.251 482 K C 0.142 176.827 176.600 0.141 0.000 0.934 482 K CA -0.920 55.502 56.287 0.224 0.000 0.802 482 K CB 1.496 34.063 32.500 0.113 0.000 1.171 482 K HN 0.143 nan 8.250 nan 0.000 0.426 483 R N 2.642 123.130 120.500 -0.021 0.000 2.351 483 R HA 0.131 4.470 4.340 -0.001 0.000 0.318 483 R C -0.582 175.638 176.300 -0.133 0.000 1.055 483 R CA -0.195 55.710 56.100 -0.326 0.000 0.968 483 R CB 0.057 30.147 30.300 -0.349 0.000 0.974 483 R HN 0.430 nan 8.270 nan 0.000 0.439 484 V N 1.417 121.291 119.914 -0.065 0.000 2.769 484 V HA 0.377 4.496 4.120 -0.001 0.000 0.312 484 V C 0.531 176.683 176.094 0.097 0.000 1.061 484 V CA -0.847 61.463 62.300 0.016 0.000 0.931 484 V CB 2.163 34.006 31.823 0.033 0.000 1.010 484 V HN 0.644 nan 8.190 nan 0.000 0.433 485 E N 2.866 123.109 120.200 0.071 0.000 2.016 485 E HA -0.002 4.347 4.350 -0.001 0.000 0.190 485 E C 0.593 177.325 176.600 0.220 0.000 0.985 485 E CA 1.539 58.006 56.400 0.113 0.000 0.802 485 E CB -0.138 29.589 29.700 0.043 0.000 0.762 485 E HN 0.922 nan 8.360 nan 0.000 0.448 486 K N -0.080 120.396 120.400 0.127 0.000 2.280 486 K HA 0.568 4.887 4.320 -0.001 0.000 0.234 486 K C -0.642 175.900 176.600 -0.096 0.000 1.028 486 K CA -0.952 55.383 56.287 0.080 0.000 0.882 486 K CB 1.298 33.819 32.500 0.036 0.000 1.194 486 K HN -0.117 nan 8.250 nan 0.000 0.458 487 L N 1.066 122.114 121.223 -0.292 0.000 2.298 487 L HA 0.339 4.678 4.340 -0.001 0.000 0.284 487 L C -0.803 175.946 176.870 -0.203 0.000 1.013 487 L CA 0.125 54.737 54.840 -0.380 0.000 0.824 487 L CB 1.543 43.144 42.059 -0.762 0.000 1.221 487 L HN 0.811 nan 8.230 nan 0.000 0.418 488 S N 2.740 118.361 115.700 -0.132 0.000 2.509 488 S HA 0.919 5.388 4.470 -0.001 0.000 0.297 488 S C -0.406 174.153 174.600 -0.069 0.000 1.118 488 S CA -0.065 58.086 58.200 -0.082 0.000 1.074 488 S CB 0.891 64.060 63.200 -0.051 0.000 1.038 488 S HN 0.819 nan 8.310 nan 0.000 0.498 489 S N 0.000 115.668 115.700 -0.054 0.000 2.498 489 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 489 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 489 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 489 S HN 0.000 nan 8.310 nan 0.000 0.517