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 3cel_1_A DATA FIRST_RESID 2 DATA SEQUENCE SAcTLQSETH PPLTWQKcSS GGTcTQQTGS VVIDANWRWT HATNSSTNcY DATA SEQUENCE DGNTWSSTLc PDNETcAKNc cLDGAAYAST YGVTTSGNSL SIDFVTQSAQ DATA SEQUENCE KNVGARLYLM ASDTTYQEFT LLGNEFSFDV DVSQLPcGLN GALYFVSMDA DATA SEQUENCE DGGVSKYPTN TAGAKYGTGY cDSQcPRDLK FINGQANVEG WEPSSNNANT DATA SEQUENCE GIGGHGSccS QMDIWEANSI SEALTPHPcT TVGQEIcEGD GcGGTYSDNR DATA SEQUENCE YGGTcDPDGc DWNPYRLGNT SFYGPGSSFT LDTTKKLTVV TQFETSGAIN DATA SEQUENCE RYYVQNGVTF QQPNAELGSY SGNELNDDYc TAEEAEFGGS SFSDKGGLTQ DATA SEQUENCE FKKATSGGMV LVMSLWDDYY ANMLWLDSTY PTNETSSTPG AVRGScSTSS DATA SEQUENCE GVPAQVESQS PNAKVTFSNI KFGPIGSTGN PSG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.361 174.600 -0.399 0.000 1.055 2 S CA 0.000 58.035 58.200 -0.276 0.000 1.107 2 S CB 0.000 63.078 63.200 -0.203 0.000 0.593 3 A N -0.185 122.389 122.820 -0.411 0.000 2.350 3 A HA 0.833 5.153 4.320 0.000 0.000 0.324 3 A C -0.266 177.068 177.584 -0.416 0.000 1.118 3 A CA -0.682 50.969 52.037 -0.642 0.000 0.783 3 A CB 0.900 19.326 19.000 -0.957 0.000 1.236 3 A HN 1.115 nan 8.150 nan 0.000 0.457 4 c N 0.305 118.662 118.600 -0.405 0.000 2.505 4 c HA 0.832 5.402 4.570 0.000 0.000 0.358 4 c C 1.179 175.230 174.090 -0.066 0.000 1.226 4 c CA 0.283 56.491 56.329 -0.203 0.000 1.900 4 c CB 1.839 44.213 42.510 -0.226 0.000 2.306 4 c HN 0.940 nan 8.230 nan 0.000 0.512 5 T N -0.962 113.609 114.554 0.029 0.000 3.533 5 T HA 0.266 4.616 4.350 0.000 0.000 0.275 5 T C 0.643 175.416 174.700 0.121 0.000 1.000 5 T CA -0.165 61.992 62.100 0.095 0.000 1.015 5 T CB -0.482 68.435 68.868 0.082 0.000 1.153 5 T HN 0.513 nan 8.240 nan 0.000 0.504 6 L N -0.029 121.290 121.223 0.160 0.000 2.217 6 L HA 0.165 4.505 4.340 0.000 0.000 0.211 6 L C 0.881 177.877 176.870 0.210 0.000 1.107 6 L CA 0.954 55.906 54.840 0.187 0.000 0.783 6 L CB -0.159 42.050 42.059 0.249 0.000 0.919 6 L HN 0.433 nan 8.230 nan 0.000 0.442 7 Q N -0.241 119.703 119.800 0.239 0.000 2.304 7 Q HA 0.276 4.616 4.340 0.000 0.000 0.270 7 Q C -0.365 175.750 176.000 0.192 0.000 1.035 7 Q CA -0.443 55.491 55.803 0.218 0.000 0.781 7 Q CB 2.241 31.146 28.738 0.278 0.000 1.261 7 Q HN 0.121 nan 8.270 nan 0.000 0.444 8 S N 0.978 116.764 115.700 0.144 0.000 2.572 8 S HA 0.166 4.636 4.470 0.000 0.000 0.279 8 S C -0.009 174.659 174.600 0.112 0.000 1.341 8 S CA -0.608 57.661 58.200 0.115 0.000 1.043 8 S CB 1.046 64.292 63.200 0.078 0.000 0.887 8 S HN 0.596 nan 8.310 nan 0.000 0.516 9 E N 1.388 121.618 120.200 0.050 0.000 2.070 9 E HA 0.342 4.692 4.350 0.000 0.000 0.261 9 E C -1.190 175.287 176.600 -0.205 0.000 0.926 9 E CA -0.326 56.039 56.400 -0.058 0.000 0.760 9 E CB 0.393 29.944 29.700 -0.249 0.000 1.133 9 E HN 0.628 nan 8.360 nan 0.000 0.420 10 T N 4.774 119.282 114.554 -0.077 0.000 2.842 10 T HA 0.262 4.612 4.350 0.000 0.000 0.308 10 T C -0.683 173.911 174.700 -0.176 0.000 1.041 10 T CA -0.589 61.428 62.100 -0.138 0.000 0.964 10 T CB 0.044 68.900 68.868 -0.019 0.000 0.972 10 T HN 0.446 nan 8.240 nan 0.000 0.460 11 H N 3.336 122.325 119.070 -0.135 0.000 2.899 11 H HA 0.233 4.789 4.556 0.000 0.000 0.303 11 H C -2.225 172.923 175.328 -0.298 0.000 1.042 11 H CA -1.749 54.114 56.048 -0.310 0.000 1.479 11 H CB 0.231 29.888 29.762 -0.176 0.000 1.493 11 H HN 0.282 nan 8.280 nan 0.000 0.534 12 P HA 0.003 nan 4.420 nan 0.000 0.267 12 P C -2.403 174.848 177.300 -0.082 0.000 1.205 12 P CA -1.087 61.901 63.100 -0.187 0.000 0.765 12 P CB 0.419 31.974 31.700 -0.242 0.000 0.828 13 P HA 0.191 nan 4.420 nan 0.000 0.274 13 P C -1.120 176.203 177.300 0.038 0.000 1.231 13 P CA -0.029 63.082 63.100 0.018 0.000 0.790 13 P CB 0.730 32.445 31.700 0.025 0.000 0.951 14 L N 2.216 123.487 121.223 0.080 0.000 2.562 14 L HA 0.398 4.738 4.340 0.000 0.000 0.266 14 L C -0.381 176.616 176.870 0.212 0.000 0.949 14 L CA -0.075 54.838 54.840 0.122 0.000 0.879 14 L CB 1.762 43.884 42.059 0.105 0.000 1.278 14 L HN 0.528 nan 8.230 nan 0.000 0.404 15 T N 1.428 116.094 114.554 0.188 0.000 2.928 15 T HA 0.806 5.156 4.350 0.000 0.000 0.284 15 T C -0.561 174.335 174.700 0.328 0.000 1.008 15 T CA -0.484 61.731 62.100 0.192 0.000 1.057 15 T CB 1.224 70.133 68.868 0.069 0.000 1.018 15 T HN 0.714 nan 8.240 nan 0.000 0.493 16 W N -0.221 121.123 121.300 0.074 0.000 3.018 16 W HA 0.552 5.212 4.660 0.000 0.000 0.352 16 W C -1.415 175.161 176.519 0.095 0.000 1.230 16 W CA -1.107 56.294 57.345 0.092 0.000 1.162 16 W CB 0.812 30.357 29.460 0.142 0.000 1.483 16 W HN 0.476 nan 8.180 nan 0.000 0.584 17 Q N 1.580 121.563 119.800 0.305 0.000 2.312 17 Q HA 0.351 4.691 4.340 0.000 0.000 0.263 17 Q C -1.077 175.065 176.000 0.236 0.000 0.995 17 Q CA -0.890 54.977 55.803 0.107 0.000 0.853 17 Q CB 3.068 31.872 28.738 0.110 0.000 1.300 17 Q HN 0.399 nan 8.270 nan 0.000 0.448 18 K N 1.490 121.908 120.400 0.030 0.000 2.339 18 K HA 0.425 4.745 4.320 0.000 0.000 0.264 18 K C -1.360 175.289 176.600 0.081 0.000 0.986 18 K CA -0.181 56.197 56.287 0.151 0.000 0.866 18 K CB 0.521 33.011 32.500 -0.016 0.000 1.103 18 K HN 0.618 nan 8.250 nan 0.000 0.441 19 c N 2.580 121.236 118.600 0.094 0.000 2.399 19 c HA 0.818 5.389 4.570 0.000 0.000 0.348 19 c C -0.193 173.900 174.090 0.005 0.000 1.183 19 c CA -0.687 55.663 56.329 0.034 0.000 2.023 19 c CB 1.162 43.690 42.510 0.030 0.000 2.361 19 c HN 0.968 nan 8.230 nan 0.000 0.521 20 S N -0.025 115.675 115.700 -0.001 0.000 2.634 20 S HA 0.458 4.928 4.470 0.000 0.000 0.296 20 S C 0.650 175.245 174.600 -0.009 0.000 1.104 20 S CA 0.111 58.306 58.200 -0.008 0.000 0.920 20 S CB 1.381 64.580 63.200 -0.002 0.000 1.111 20 S HN 0.977 nan 8.310 nan 0.000 0.493 21 S N 0.399 116.093 115.700 -0.010 0.000 2.442 21 S HA -0.008 4.462 4.470 0.000 0.000 0.236 21 S C 1.804 176.402 174.600 -0.003 0.000 1.007 21 S CA 0.962 59.158 58.200 -0.006 0.000 0.965 21 S CB -1.342 61.855 63.200 -0.005 0.000 0.773 21 S HN 1.189 nan 8.310 nan 0.000 0.504 22 G N 0.787 109.586 108.800 -0.003 0.000 2.559 22 G HA2 0.343 4.303 3.960 0.000 0.000 0.216 22 G HA3 0.343 4.303 3.960 0.000 0.000 0.216 22 G C 1.107 176.006 174.900 -0.002 0.000 1.126 22 G CA 0.179 45.278 45.100 -0.002 0.000 0.778 22 G HN 1.489 nan 8.290 nan 0.000 0.543 23 G N -1.135 107.665 108.800 -0.001 0.000 2.159 23 G HA2 -0.130 3.830 3.960 0.000 0.000 0.227 23 G HA3 -0.130 3.830 3.960 0.000 0.000 0.227 23 G C 0.380 175.281 174.900 0.001 0.000 0.986 23 G CA 0.822 45.922 45.100 0.001 0.000 0.651 23 G HN 1.393 nan 8.290 nan 0.000 0.523 24 T N -2.288 112.266 114.554 0.000 0.000 2.932 24 T HA 0.686 5.036 4.350 0.000 0.000 0.289 24 T C -0.188 174.513 174.700 0.001 0.000 1.039 24 T CA -0.355 61.744 62.100 -0.001 0.000 1.024 24 T CB 2.767 71.632 68.868 -0.005 0.000 1.090 24 T HN 0.713 nan 8.240 nan 0.000 0.496 25 c N 2.479 121.080 118.600 0.001 0.000 2.441 25 c HA 0.856 5.426 4.570 0.000 0.000 0.318 25 c C 0.484 174.564 174.090 -0.017 0.000 1.222 25 c CA -0.714 55.617 56.329 0.003 0.000 1.474 25 c CB 1.000 43.520 42.510 0.018 0.000 2.125 25 c HN 1.162 nan 8.230 nan 0.000 0.479 26 T N 0.362 114.893 114.554 -0.038 0.000 2.856 26 T HA 0.488 4.838 4.350 0.000 0.000 0.283 26 T C -0.758 173.867 174.700 -0.125 0.000 1.008 26 T CA -0.514 61.544 62.100 -0.070 0.000 0.997 26 T CB 1.419 70.242 68.868 -0.075 0.000 0.992 26 T HN 0.746 nan 8.240 nan 0.000 0.454 27 Q N 1.660 121.386 119.800 -0.124 0.000 2.304 27 Q HA 0.208 4.548 4.340 0.000 0.000 0.260 27 Q C -0.511 175.319 176.000 -0.283 0.000 0.965 27 Q CA -0.408 55.292 55.803 -0.172 0.000 0.898 27 Q CB 0.527 29.206 28.738 -0.099 0.000 1.196 27 Q HN 0.556 nan 8.270 nan 0.000 0.402 28 Q N 1.804 121.303 119.800 -0.502 0.000 2.297 28 Q HA 0.450 4.790 4.340 0.000 0.000 0.268 28 Q C -1.063 174.688 176.000 -0.415 0.000 1.045 28 Q CA -0.478 54.931 55.803 -0.657 0.000 0.861 28 Q CB 2.314 30.125 28.738 -1.546 0.000 1.344 28 Q HN 0.567 nan 8.270 nan 0.000 0.452 29 T N 0.908 115.346 114.554 -0.193 0.000 2.833 29 T HA 0.663 5.013 4.350 0.000 0.000 0.297 29 T C -0.154 174.614 174.700 0.112 0.000 1.015 29 T CA -0.557 61.534 62.100 -0.016 0.000 0.963 29 T CB 1.286 70.146 68.868 -0.013 0.000 0.955 29 T HN 0.687 nan 8.240 nan 0.000 0.449 30 G N 1.668 110.613 108.800 0.241 0.000 3.209 30 G HA2 0.873 4.833 3.960 0.000 0.000 0.236 30 G HA3 0.873 4.833 3.960 0.000 0.000 0.236 30 G C -0.792 174.193 174.900 0.142 0.000 1.329 30 G CA -0.682 44.570 45.100 0.255 0.000 1.015 30 G HN 0.940 nan 8.290 nan 0.000 0.571 31 S N -2.431 113.320 115.700 0.085 0.000 2.643 31 S HA 0.702 5.172 4.470 0.000 0.000 0.270 31 S C -0.982 173.586 174.600 -0.054 0.000 1.166 31 S CA -0.133 58.075 58.200 0.013 0.000 0.815 31 S CB 1.194 64.403 63.200 0.014 0.000 1.139 31 S HN 1.865 nan 8.310 nan 0.000 0.472 32 V N -1.416 118.429 119.914 -0.115 0.000 2.864 32 V HA 0.999 5.119 4.120 0.000 0.000 0.314 32 V C -0.489 175.485 176.094 -0.200 0.000 1.073 32 V CA -0.772 61.440 62.300 -0.148 0.000 0.956 32 V CB 1.250 32.992 31.823 -0.134 0.000 1.023 32 V HN 1.286 nan 8.190 nan 0.000 0.435 33 V N 4.845 124.687 119.914 -0.119 0.000 2.709 33 V HA 0.622 4.742 4.120 0.000 0.000 0.308 33 V C -0.493 175.621 176.094 0.034 0.000 1.062 33 V CA -0.753 61.562 62.300 0.026 0.000 0.901 33 V CB 1.810 33.589 31.823 -0.072 0.000 1.003 33 V HN 1.056 nan 8.190 nan 0.000 0.425 34 I N 5.024 125.666 120.570 0.120 0.000 2.472 34 I HA 0.312 4.482 4.170 0.000 0.000 0.290 34 I C 0.576 176.618 176.117 -0.124 0.000 1.016 34 I CA -0.162 61.011 61.300 -0.212 0.000 1.348 34 I CB 0.883 38.600 38.000 -0.472 0.000 1.417 34 I HN 0.818 nan 8.210 nan 0.000 0.521 35 D N 5.397 125.644 120.400 -0.255 0.000 2.449 35 D HA -0.056 4.584 4.640 0.000 0.000 0.236 35 D C 0.925 177.388 176.300 0.273 0.000 1.149 35 D CA 0.554 54.615 54.000 0.101 0.000 0.878 35 D CB 1.529 42.340 40.800 0.017 0.000 1.198 35 D HN 0.750 nan 8.370 nan 0.000 0.446 36 A N 4.426 127.436 122.820 0.317 0.000 1.948 36 A HA -0.268 4.052 4.320 0.000 0.000 0.220 36 A C 1.931 179.680 177.584 0.275 0.000 1.177 36 A CA 1.616 53.821 52.037 0.280 0.000 0.636 36 A CB -0.475 18.680 19.000 0.260 0.000 0.815 36 A HN 0.722 nan 8.150 nan 0.000 0.449 37 N N -1.116 117.761 118.700 0.296 0.000 2.272 37 N HA -0.137 4.603 4.740 0.000 0.000 0.185 37 N C 1.297 176.826 175.510 0.031 0.000 1.014 37 N CA 1.088 54.195 53.050 0.096 0.000 0.870 37 N CB -0.207 38.251 38.487 -0.049 0.000 0.975 37 N HN 0.744 nan 8.380 nan 0.000 0.433 38 W N 1.022 122.332 121.300 0.017 0.000 2.905 38 W HA 0.118 4.778 4.660 0.000 0.000 0.251 38 W C 0.283 176.894 176.519 0.152 0.000 1.305 38 W CA -0.256 57.126 57.345 0.061 0.000 1.465 38 W CB 0.154 29.561 29.460 -0.090 0.000 1.122 38 W HN -0.010 nan 8.180 nan 0.000 0.659 39 R N -0.248 120.444 120.500 0.319 0.000 2.543 39 R HA 0.077 4.417 4.340 0.000 0.000 0.268 39 R C -0.402 176.109 176.300 0.351 0.000 1.067 39 R CA -0.804 55.492 56.100 0.328 0.000 1.142 39 R CB 0.528 30.983 30.300 0.259 0.000 1.110 39 R HN -0.236 nan 8.270 nan 0.000 0.549 40 W N 2.208 123.618 121.300 0.183 0.000 2.304 40 W HA 0.112 4.772 4.660 0.000 0.000 0.313 40 W C -0.929 175.676 176.519 0.144 0.000 1.323 40 W CA -0.141 57.305 57.345 0.169 0.000 1.223 40 W CB 0.635 30.213 29.460 0.197 0.000 1.237 40 W HN 0.334 nan 8.180 nan 0.000 0.535 41 T N 7.636 122.277 114.554 0.145 0.000 2.772 41 T HA 0.377 4.727 4.350 0.000 0.000 0.288 41 T C -0.780 173.832 174.700 -0.146 0.000 0.994 41 T CA -0.229 61.830 62.100 -0.069 0.000 0.951 41 T CB 0.663 69.611 68.868 0.133 0.000 0.933 41 T HN 0.501 nan 8.240 nan 0.000 0.447 42 H N 0.712 119.541 119.070 -0.401 0.000 2.941 42 H HA 0.823 5.379 4.556 0.000 0.000 0.344 42 H C -0.351 174.859 175.328 -0.196 0.000 1.235 42 H CA -1.291 54.562 56.048 -0.325 0.000 1.149 42 H CB 0.512 29.889 29.762 -0.641 0.000 1.885 42 H HN 0.633 nan 8.280 nan 0.000 0.558 43 A N 0.381 123.261 122.820 0.099 0.000 2.498 43 A HA 0.209 4.529 4.320 0.000 0.000 0.239 43 A C 1.528 179.144 177.584 0.054 0.000 1.068 43 A CA 0.189 52.260 52.037 0.055 0.000 0.766 43 A CB -0.433 18.610 19.000 0.072 0.000 1.003 43 A HN 0.986 nan 8.150 nan 0.000 0.497 44 T N -0.372 114.163 114.554 -0.031 0.000 2.833 44 T HA -0.193 4.157 4.350 0.000 0.000 0.269 44 T C 0.879 175.583 174.700 0.006 0.000 1.054 44 T CA 1.627 63.697 62.100 -0.050 0.000 1.135 44 T CB -0.509 68.318 68.868 -0.069 0.000 0.869 44 T HN 0.848 nan 8.240 nan 0.000 0.466 45 N N 1.211 119.923 118.700 0.020 0.000 2.230 45 N HA 0.211 4.951 4.740 0.000 0.000 0.202 45 N C 0.159 175.686 175.510 0.029 0.000 1.119 45 N CA 0.031 53.093 53.050 0.021 0.000 0.851 45 N CB 0.502 38.996 38.487 0.012 0.000 0.990 45 N HN 0.644 nan 8.380 nan 0.000 0.497 46 S N -2.023 113.703 115.700 0.044 0.000 2.703 46 S HA 0.361 4.832 4.470 0.000 0.000 0.273 46 S C -0.126 174.461 174.600 -0.022 0.000 1.178 46 S CA -0.241 57.974 58.200 0.024 0.000 0.838 46 S CB 0.367 63.588 63.200 0.034 0.000 1.178 46 S HN 0.111 nan 8.310 nan 0.000 0.494 47 S N -0.237 115.450 115.700 -0.021 0.000 2.605 47 S HA 0.241 4.711 4.470 0.000 0.000 0.217 47 S C 0.385 175.079 174.600 0.157 0.000 0.958 47 S CA -0.208 57.983 58.200 -0.016 0.000 0.919 47 S CB -0.704 62.577 63.200 0.135 0.000 0.780 47 S HN 0.765 nan 8.310 nan 0.000 0.507 48 T N 4.725 119.350 114.554 0.117 0.000 2.853 48 T HA 0.154 4.504 4.350 0.000 0.000 0.298 48 T C 0.160 174.983 174.700 0.206 0.000 0.978 48 T CA -0.275 61.913 62.100 0.146 0.000 1.152 48 T CB 0.062 68.987 68.868 0.095 0.000 0.914 48 T HN 0.316 nan 8.240 nan 0.000 0.539 49 N N 1.658 120.507 118.700 0.247 0.000 2.492 49 N HA 0.071 4.811 4.740 0.000 0.000 0.260 49 N C 0.673 176.285 175.510 0.171 0.000 1.215 49 N CA -0.424 52.790 53.050 0.273 0.000 0.923 49 N CB 0.712 39.348 38.487 0.248 0.000 1.092 49 N HN 0.629 nan 8.380 nan 0.000 0.448 50 c N 0.845 119.550 118.600 0.174 0.000 2.551 50 c HA 0.154 4.724 4.570 0.000 0.000 0.277 50 c C 0.400 174.593 174.090 0.173 0.000 1.349 50 c CA 0.010 56.459 56.329 0.200 0.000 1.750 50 c CB -0.963 41.702 42.510 0.258 0.000 2.058 50 c HN 0.707 nan 8.230 nan 0.000 0.518 51 Y N 0.724 120.948 120.300 -0.126 0.000 2.421 51 Y HA 0.587 5.137 4.550 0.000 0.000 0.339 51 Y C -1.480 174.304 175.900 -0.193 0.000 0.996 51 Y CA -0.667 57.185 58.100 -0.412 0.000 1.046 51 Y CB 0.981 38.933 38.460 -0.847 0.000 1.226 51 Y HN 0.076 nan 8.280 nan 0.000 0.445 52 D N 3.564 123.603 120.400 -0.602 0.000 2.990 52 D HA 0.522 5.162 4.640 0.000 0.000 0.227 52 D C 0.433 176.434 176.300 -0.499 0.000 1.249 52 D CA 0.987 54.775 54.000 -0.354 0.000 0.891 52 D CB 1.789 42.497 40.800 -0.154 0.000 1.647 52 D HN 0.984 nan 8.370 nan 0.000 0.530 53 G N 4.001 112.607 108.800 -0.323 0.000 2.601 53 G HA2 -0.309 3.651 3.960 0.000 0.000 0.306 53 G HA3 -0.309 3.651 3.960 0.000 0.000 0.306 53 G C 0.397 175.081 174.900 -0.360 0.000 1.172 53 G CA 0.753 45.704 45.100 -0.249 0.000 0.966 53 G HN 1.044 nan 8.290 nan 0.000 0.542 54 N N 0.909 119.396 118.700 -0.354 0.000 2.387 54 N HA 0.376 5.116 4.740 0.000 0.000 0.259 54 N C 0.056 175.509 175.510 -0.095 0.000 1.369 54 N CA 1.103 54.044 53.050 -0.182 0.000 0.867 54 N CB 0.191 38.727 38.487 0.081 0.000 1.341 54 N HN 1.315 nan 8.380 nan 0.000 0.495 55 T N -3.997 110.247 114.554 -0.517 0.000 2.903 55 T HA 0.624 4.974 4.350 0.000 0.000 0.299 55 T C -1.040 173.371 174.700 -0.482 0.000 1.093 55 T CA -0.712 61.237 62.100 -0.251 0.000 1.002 55 T CB 1.226 70.067 68.868 -0.044 0.000 1.127 55 T HN 0.143 nan 8.240 nan 0.000 0.488 56 W N 0.935 122.091 121.300 -0.241 0.000 2.375 56 W HA 0.593 5.253 4.660 0.000 0.000 0.336 56 W C 0.955 177.409 176.519 -0.108 0.000 1.160 56 W CA -0.585 56.654 57.345 -0.176 0.000 1.266 56 W CB 1.161 30.486 29.460 -0.225 0.000 1.195 56 W HN 0.744 nan 8.180 nan 0.000 0.599 57 S N 1.310 117.132 115.700 0.202 0.000 2.443 57 S HA 0.020 4.490 4.470 0.000 0.000 0.284 57 S C 1.311 175.972 174.600 0.101 0.000 1.206 57 S CA 0.078 58.346 58.200 0.113 0.000 1.074 57 S CB 0.202 63.467 63.200 0.109 0.000 0.963 57 S HN 0.525 nan 8.310 nan 0.000 0.501 58 S N 3.532 119.272 115.700 0.067 0.000 2.442 58 S HA -0.142 4.328 4.470 0.000 0.000 0.236 58 S C 1.795 176.407 174.600 0.021 0.000 1.007 58 S CA 1.411 59.634 58.200 0.039 0.000 0.965 58 S CB -0.964 62.255 63.200 0.032 0.000 0.773 58 S HN 0.917 nan 8.310 nan 0.000 0.504 59 T N 0.214 114.785 114.554 0.028 0.000 2.939 59 T HA 0.272 4.622 4.350 0.000 0.000 0.254 59 T C 1.781 176.492 174.700 0.019 0.000 1.041 59 T CA 0.335 62.447 62.100 0.019 0.000 1.142 59 T CB -0.624 68.257 68.868 0.021 0.000 0.874 59 T HN 0.345 nan 8.240 nan 0.000 0.452 60 L N 0.210 121.455 121.223 0.036 0.000 2.240 60 L HA 0.231 4.571 4.340 0.000 0.000 0.211 60 L C 0.823 177.707 176.870 0.023 0.000 1.106 60 L CA 0.296 55.160 54.840 0.041 0.000 0.793 60 L CB 0.032 42.135 42.059 0.073 0.000 0.927 60 L HN 0.368 nan 8.230 nan 0.000 0.446 61 c N 0.428 119.036 118.600 0.013 0.000 3.273 61 c HA 0.260 4.830 4.570 0.000 0.000 0.227 61 c C -0.923 173.100 174.090 -0.110 0.000 1.409 61 c CA -0.937 55.349 56.329 -0.072 0.000 1.516 61 c CB 0.060 42.512 42.510 -0.096 0.000 1.853 61 c HN 0.215 nan 8.230 nan 0.000 0.472 62 P HA -0.021 nan 4.420 nan 0.000 0.223 62 P C 0.008 177.242 177.300 -0.110 0.000 1.151 62 P CA 1.678 64.734 63.100 -0.073 0.000 0.787 62 P CB 0.430 32.103 31.700 -0.045 0.000 0.788 63 D N -3.153 117.159 120.400 -0.147 0.000 2.665 63 D HA 0.057 4.697 4.640 0.000 0.000 0.287 63 D C 0.554 176.718 176.300 -0.226 0.000 1.266 63 D CA -0.714 53.182 54.000 -0.174 0.000 0.830 63 D CB -0.352 40.381 40.800 -0.112 0.000 1.356 63 D HN -0.400 nan 8.370 nan 0.000 0.437 64 N N 0.129 118.688 118.700 -0.235 0.000 2.061 64 N HA -0.148 4.592 4.740 0.000 0.000 0.193 64 N C 1.121 176.548 175.510 -0.139 0.000 1.030 64 N CA 1.651 54.556 53.050 -0.241 0.000 0.856 64 N CB -0.207 38.170 38.487 -0.183 0.000 1.023 64 N HN 0.512 nan 8.380 nan 0.000 0.424 65 E N -0.097 120.052 120.200 -0.086 0.000 2.028 65 E HA -0.046 4.304 4.350 0.000 0.000 0.191 65 E C 2.075 178.652 176.600 -0.037 0.000 0.988 65 E CA 1.442 57.817 56.400 -0.042 0.000 0.799 65 E CB -0.705 28.977 29.700 -0.029 0.000 0.755 65 E HN 0.296 nan 8.360 nan 0.000 0.447 66 T N 0.188 114.711 114.554 -0.051 0.000 2.788 66 T HA -0.215 4.135 4.350 0.000 0.000 0.268 66 T C 2.050 176.730 174.700 -0.034 0.000 1.044 66 T CA 1.241 63.318 62.100 -0.039 0.000 1.139 66 T CB -0.694 68.147 68.868 -0.044 0.000 0.867 66 T HN 0.316 nan 8.240 nan 0.000 0.454 67 c N 1.686 120.243 118.600 -0.071 0.000 2.413 67 c HA 0.041 4.611 4.570 0.000 0.000 0.276 67 c C 3.148 177.278 174.090 0.067 0.000 1.236 67 c CA 0.811 57.107 56.329 -0.056 0.000 1.735 67 c CB -1.459 40.896 42.510 -0.258 0.000 2.031 67 c HN 0.609 nan 8.230 nan 0.000 0.474 68 A N 0.280 123.150 122.820 0.083 0.000 1.933 68 A HA -0.156 4.164 4.320 0.000 0.000 0.218 68 A C 2.234 179.843 177.584 0.041 0.000 1.175 68 A CA 1.747 53.879 52.037 0.158 0.000 0.628 68 A CB -0.521 18.553 19.000 0.123 0.000 0.814 68 A HN 0.778 nan 8.150 nan 0.000 0.444 69 K N -0.472 119.936 120.400 0.013 0.000 2.103 69 K HA -0.053 4.267 4.320 0.000 0.000 0.204 69 K C 1.156 177.746 176.600 -0.016 0.000 1.052 69 K CA 1.211 57.492 56.287 -0.010 0.000 0.945 69 K CB -0.193 32.300 32.500 -0.011 0.000 0.722 69 K HN 0.352 nan 8.250 nan 0.000 0.443 70 N N 0.126 118.826 118.700 -0.000 0.000 2.424 70 N HA -0.008 4.732 4.740 0.000 0.000 0.178 70 N C 0.307 175.813 175.510 -0.007 0.000 1.060 70 N CA 0.403 53.453 53.050 -0.000 0.000 0.901 70 N CB 0.084 38.580 38.487 0.015 0.000 0.979 70 N HN 0.096 nan 8.380 nan 0.000 0.451 71 c N 0.505 119.110 118.600 0.009 0.000 2.454 71 c HA 0.752 5.322 4.570 0.000 0.000 0.336 71 c C 0.664 174.652 174.090 -0.170 0.000 1.189 71 c CA -1.421 54.895 56.329 -0.022 0.000 1.877 71 c CB 0.876 43.489 42.510 0.173 0.000 2.348 71 c HN 0.523 nan 8.230 nan 0.000 0.508 72 c N 0.883 119.290 118.600 -0.322 0.000 3.080 72 c HA 0.868 5.438 4.570 0.000 0.000 0.307 72 c C -0.922 172.845 174.090 -0.538 0.000 1.311 72 c CA -0.914 55.140 56.329 -0.459 0.000 1.533 72 c CB -0.184 42.041 42.510 -0.475 0.000 1.970 72 c HN 0.860 nan 8.230 nan 0.000 0.467 73 L N 1.724 122.636 121.223 -0.518 0.000 2.334 73 L HA 0.576 4.916 4.340 0.000 0.000 0.275 73 L C 0.084 176.724 176.870 -0.383 0.000 1.036 73 L CA 0.145 54.762 54.840 -0.372 0.000 0.807 73 L CB 1.178 43.081 42.059 -0.261 0.000 1.231 73 L HN 0.759 nan 8.230 nan 0.000 0.438 74 D N 0.045 120.380 120.400 -0.108 0.000 2.525 74 D HA 0.391 5.031 4.640 0.000 0.000 0.249 74 D C -0.218 176.294 176.300 0.353 0.000 1.072 74 D CA -0.297 53.752 54.000 0.082 0.000 1.067 74 D CB 2.326 43.233 40.800 0.177 0.000 1.282 74 D HN 0.580 nan 8.370 nan 0.000 0.587 75 G N -0.816 108.215 108.800 0.384 0.000 2.684 75 G HA2 0.482 4.442 3.960 0.000 0.000 0.255 75 G HA3 0.482 4.442 3.960 0.000 0.000 0.255 75 G C -0.886 174.172 174.900 0.262 0.000 1.219 75 G CA 0.020 45.316 45.100 0.327 0.000 0.901 75 G HN 0.440 nan 8.290 nan 0.000 0.548 76 A N -1.008 121.902 122.820 0.151 0.000 2.414 76 A HA 0.743 5.063 4.320 0.000 0.000 0.306 76 A C 0.023 177.656 177.584 0.080 0.000 1.054 76 A CA -0.085 52.016 52.037 0.107 0.000 0.724 76 A CB 1.710 20.560 19.000 -0.251 0.000 1.267 76 A HN 1.850 nan 8.150 nan 0.000 0.418 77 A N 1.757 124.678 122.820 0.168 0.000 2.923 77 A HA 0.516 4.836 4.320 0.000 0.000 0.306 77 A C 0.385 178.094 177.584 0.208 0.000 1.542 77 A CA -0.406 51.725 52.037 0.158 0.000 1.225 77 A CB -0.950 18.099 19.000 0.081 0.000 1.147 77 A HN 0.825 nan 8.150 nan 0.000 0.542 78 Y N 1.666 122.121 120.300 0.259 0.000 2.062 78 Y HA -0.383 4.167 4.550 0.000 0.000 0.276 78 Y C 2.614 178.638 175.900 0.207 0.000 1.189 78 Y CA 2.839 61.095 58.100 0.259 0.000 1.130 78 Y CB -0.401 38.139 38.460 0.133 0.000 0.959 78 Y HN 0.641 nan 8.280 nan 0.000 0.499 79 A N -0.464 122.525 122.820 0.282 0.000 1.840 79 A HA -0.163 4.157 4.320 0.000 0.000 0.214 79 A C 2.419 180.067 177.584 0.107 0.000 1.198 79 A CA 2.013 54.154 52.037 0.174 0.000 0.608 79 A CB -1.235 17.845 19.000 0.132 0.000 0.839 79 A HN 0.475 nan 8.150 nan 0.000 0.443 80 S N -1.371 114.372 115.700 0.072 0.000 2.428 80 S HA -0.079 4.391 4.470 0.000 0.000 0.230 80 S C 1.673 176.240 174.600 -0.055 0.000 1.014 80 S CA 1.805 60.013 58.200 0.013 0.000 0.957 80 S CB -0.629 62.576 63.200 0.008 0.000 0.784 80 S HN 0.459 nan 8.310 nan 0.000 0.499 81 T N 0.161 114.643 114.554 -0.119 0.000 3.021 81 T HA 0.237 4.587 4.350 0.000 0.000 0.245 81 T C 0.749 175.152 174.700 -0.495 0.000 1.028 81 T CA 0.598 62.470 62.100 -0.381 0.000 1.139 81 T CB -0.224 68.253 68.868 -0.652 0.000 0.884 81 T HN 0.554 nan 8.240 nan 0.000 0.457 82 Y N 0.453 120.774 120.300 0.036 0.000 2.444 82 Y HA 0.453 5.003 4.550 0.000 0.000 0.249 82 Y C 1.758 177.703 175.900 0.075 0.000 1.134 82 Y CA -0.472 57.661 58.100 0.055 0.000 1.261 82 Y CB 0.134 38.591 38.460 -0.005 0.000 1.143 82 Y HN 0.266 nan 8.280 nan 0.000 0.523 83 G N 1.097 110.001 108.800 0.174 0.000 2.249 83 G HA2 -0.256 3.704 3.960 0.000 0.000 0.273 83 G HA3 -0.256 3.704 3.960 0.000 0.000 0.273 83 G C -0.400 174.600 174.900 0.168 0.000 1.036 83 G CA 0.335 45.523 45.100 0.146 0.000 0.824 83 G HN 0.149 nan 8.290 nan 0.000 0.504 84 V N 1.426 121.468 119.914 0.213 0.000 2.347 84 V HA 0.782 4.902 4.120 0.000 0.000 0.280 84 V C 0.633 176.832 176.094 0.175 0.000 1.021 84 V CA 0.323 62.743 62.300 0.200 0.000 0.847 84 V CB 1.440 33.422 31.823 0.266 0.000 0.990 84 V HN 0.840 nan 8.190 nan 0.000 0.444 85 T N 0.937 115.562 114.554 0.119 0.000 2.906 85 T HA 0.855 5.205 4.350 0.000 0.000 0.295 85 T C -0.352 174.389 174.700 0.067 0.000 1.075 85 T CA -0.557 61.596 62.100 0.089 0.000 1.005 85 T CB 2.252 71.168 68.868 0.081 0.000 1.136 85 T HN 0.717 nan 8.240 nan 0.000 0.498 86 T N -2.103 112.480 114.554 0.050 0.000 2.887 86 T HA 0.808 5.158 4.350 0.000 0.000 0.292 86 T C -0.652 174.075 174.700 0.046 0.000 1.087 86 T CA -0.954 61.174 62.100 0.047 0.000 1.009 86 T CB 1.785 70.671 68.868 0.031 0.000 1.203 86 T HN 1.071 nan 8.240 nan 0.000 0.518 87 S N -0.057 115.673 115.700 0.051 0.000 2.392 87 S HA 0.550 5.020 4.470 0.000 0.000 0.246 87 S C 0.656 175.286 174.600 0.051 0.000 0.999 87 S CA 0.655 58.882 58.200 0.046 0.000 1.059 87 S CB -0.044 63.182 63.200 0.043 0.000 1.194 87 S HN 2.259 nan 8.310 nan 0.000 0.421 88 G N 5.471 114.301 108.800 0.049 0.000 2.601 88 G HA2 -0.383 3.577 3.960 0.000 0.000 0.306 88 G HA3 -0.383 3.577 3.960 0.000 0.000 0.306 88 G C 0.386 175.330 174.900 0.074 0.000 1.172 88 G CA 0.949 46.081 45.100 0.053 0.000 0.966 88 G HN 1.510 nan 8.290 nan 0.000 0.542 89 N N 0.673 119.422 118.700 0.082 0.000 2.235 89 N HA 0.435 5.175 4.740 0.000 0.000 0.209 89 N C 0.340 175.920 175.510 0.117 0.000 1.122 89 N CA 1.074 54.191 53.050 0.113 0.000 0.845 89 N CB 0.896 39.451 38.487 0.114 0.000 1.004 89 N HN 0.721 nan 8.380 nan 0.000 0.499 90 S N 0.204 115.963 115.700 0.098 0.000 2.501 90 S HA 0.671 5.141 4.470 0.000 0.000 0.301 90 S C -1.271 173.391 174.600 0.102 0.000 1.096 90 S CA -0.832 57.430 58.200 0.103 0.000 1.063 90 S CB 0.592 63.840 63.200 0.080 0.000 1.042 90 S HN 0.290 nan 8.310 nan 0.000 0.494 91 L N 3.823 125.124 121.223 0.130 0.000 2.409 91 L HA 0.733 5.073 4.340 0.000 0.000 0.272 91 L C -1.010 175.937 176.870 0.129 0.000 0.980 91 L CA 0.129 55.046 54.840 0.129 0.000 0.826 91 L CB 2.012 44.163 42.059 0.153 0.000 1.268 91 L HN 0.617 nan 8.230 nan 0.000 0.407 92 S N 5.607 121.365 115.700 0.097 0.000 2.513 92 S HA 0.783 5.253 4.470 0.000 0.000 0.299 92 S C -0.703 173.955 174.600 0.097 0.000 1.087 92 S CA -0.425 57.821 58.200 0.075 0.000 1.012 92 S CB 1.470 64.704 63.200 0.057 0.000 1.044 92 S HN 0.523 nan 8.310 nan 0.000 0.485 93 I N 2.161 122.790 120.570 0.097 0.000 2.478 93 I HA 0.345 4.515 4.170 0.000 0.000 0.287 93 I C -0.897 175.303 176.117 0.138 0.000 1.042 93 I CA -0.751 60.626 61.300 0.129 0.000 1.067 93 I CB 1.835 39.926 38.000 0.151 0.000 1.233 93 I HN 0.408 nan 8.210 nan 0.000 0.431 94 D N 3.813 124.306 120.400 0.154 0.000 2.313 94 D HA 0.115 4.755 4.640 0.000 0.000 0.247 94 D C 0.540 177.000 176.300 0.266 0.000 1.094 94 D CA -0.261 53.843 54.000 0.173 0.000 0.925 94 D CB 1.537 42.418 40.800 0.134 0.000 1.188 94 D HN 0.324 nan 8.370 nan 0.000 0.430 95 F N 1.492 121.494 119.950 0.087 0.000 2.074 95 F HA -0.012 4.515 4.527 0.000 0.000 0.293 95 F C 0.426 176.300 175.800 0.123 0.000 1.116 95 F CA 0.787 58.851 58.000 0.106 0.000 1.212 95 F CB 0.125 39.169 39.000 0.073 0.000 0.998 95 F HN 0.040 nan 8.300 nan 0.000 0.471 96 V N 1.079 120.951 119.914 -0.070 0.000 2.487 96 V HA 0.366 4.486 4.120 0.000 0.000 0.298 96 V C -0.577 175.495 176.094 -0.036 0.000 1.028 96 V CA -0.630 61.563 62.300 -0.178 0.000 0.860 96 V CB 1.455 33.099 31.823 -0.298 0.000 0.991 96 V HN 0.128 nan 8.190 nan 0.000 0.427 97 T N 4.237 118.779 114.554 -0.020 0.000 2.809 97 T HA 0.444 4.795 4.350 0.000 0.000 0.284 97 T C -0.626 174.049 174.700 -0.041 0.000 0.992 97 T CA -0.395 61.698 62.100 -0.011 0.000 0.957 97 T CB 1.521 70.393 68.868 0.007 0.000 0.942 97 T HN 0.636 nan 8.240 nan 0.000 0.439 98 Q N 2.623 122.399 119.800 -0.039 0.000 2.347 98 Q HA 0.614 4.954 4.340 0.000 0.000 0.262 98 Q C 0.105 176.074 176.000 -0.053 0.000 0.980 98 Q CA -0.266 55.508 55.803 -0.048 0.000 0.867 98 Q CB 0.710 29.425 28.738 -0.038 0.000 1.242 98 Q HN 0.805 nan 8.270 nan 0.000 0.453 99 S N 2.232 117.890 115.700 -0.071 0.000 4.383 99 S HA 0.629 5.099 4.470 0.000 0.000 0.216 99 S C 0.976 175.529 174.600 -0.079 0.000 1.122 99 S CA -0.011 58.144 58.200 -0.076 0.000 1.745 99 S CB -0.419 62.720 63.200 -0.102 0.000 1.094 99 S HN 0.517 nan 8.310 nan 0.000 0.754 100 A N 1.007 123.769 122.820 -0.096 0.000 2.119 100 A HA 0.240 4.560 4.320 0.000 0.000 0.217 100 A C 1.031 178.555 177.584 -0.099 0.000 1.153 100 A CA 0.958 52.936 52.037 -0.098 0.000 0.692 100 A CB -0.727 18.201 19.000 -0.121 0.000 0.799 100 A HN 0.730 nan 8.150 nan 0.000 0.458 101 Q N -1.061 118.677 119.800 -0.103 0.000 2.553 101 Q HA 0.460 4.800 4.340 0.000 0.000 0.293 101 Q C -1.267 174.685 176.000 -0.081 0.000 1.038 101 Q CA -0.973 54.775 55.803 -0.091 0.000 0.777 101 Q CB 0.979 29.657 28.738 -0.101 0.000 1.487 101 Q HN 0.125 nan 8.270 nan 0.000 0.426 102 K N 1.445 121.808 120.400 -0.062 0.000 2.234 102 K HA 0.321 4.641 4.320 0.000 0.000 0.277 102 K C -1.232 175.346 176.600 -0.036 0.000 1.038 102 K CA -0.256 55.999 56.287 -0.053 0.000 0.888 102 K CB 0.857 33.329 32.500 -0.046 0.000 1.091 102 K HN 0.662 nan 8.250 nan 0.000 0.467 103 N N 2.714 121.398 118.700 -0.027 0.000 2.362 103 N HA 0.301 5.041 4.740 0.000 0.000 0.298 103 N C -1.795 173.755 175.510 0.065 0.000 1.048 103 N CA -0.654 52.425 53.050 0.048 0.000 0.858 103 N CB 1.732 40.255 38.487 0.060 0.000 1.218 103 N HN 0.203 nan 8.380 nan 0.000 0.488 104 V N 3.017 123.017 119.914 0.144 0.000 2.407 104 V HA 0.764 4.884 4.120 0.000 0.000 0.291 104 V C 0.935 177.278 176.094 0.416 0.000 1.018 104 V CA 0.063 62.440 62.300 0.129 0.000 0.842 104 V CB 0.244 32.114 31.823 0.078 0.000 0.996 104 V HN 1.050 nan 8.190 nan 0.000 0.426 105 G N 4.170 113.232 108.800 0.436 0.000 2.697 105 G HA2 0.325 4.285 3.960 0.000 0.000 0.240 105 G HA3 0.325 4.285 3.960 0.000 0.000 0.240 105 G C -0.119 175.037 174.900 0.426 0.000 1.346 105 G CA 0.157 45.566 45.100 0.514 0.000 0.887 105 G HN 2.186 nan 8.290 nan 0.000 0.569 106 A N -0.994 121.904 122.820 0.129 0.000 2.590 106 A HA 0.846 5.166 4.320 0.000 0.000 0.294 106 A C -0.442 176.714 177.584 -0.713 0.000 1.046 106 A CA 0.639 52.304 52.037 -0.621 0.000 0.684 106 A CB 1.489 20.257 19.000 -0.386 0.000 1.279 106 A HN 1.637 nan 8.150 nan 0.000 0.415 107 R N 1.190 120.895 120.500 -1.327 0.000 2.476 107 R HA 0.753 5.093 4.340 0.000 0.000 0.305 107 R C -1.746 173.970 176.300 -0.974 0.000 0.965 107 R CA -0.434 55.110 56.100 -0.926 0.000 0.867 107 R CB 0.872 30.643 30.300 -0.880 0.000 1.176 107 R HN 0.695 nan 8.270 nan 0.000 0.447 108 L N 4.038 124.770 121.223 -0.819 0.000 2.341 108 L HA 0.602 4.942 4.340 0.000 0.000 0.267 108 L C -1.223 175.113 176.870 -0.889 0.000 1.009 108 L CA -1.133 53.250 54.840 -0.762 0.000 0.819 108 L CB 1.753 43.581 42.059 -0.386 0.000 1.323 108 L HN 0.528 nan 8.230 nan 0.000 0.425 109 Y N 1.019 121.169 120.300 -0.250 0.000 2.485 109 Y HA 0.535 5.085 4.550 0.000 0.000 0.345 109 Y C -0.348 175.432 175.900 -0.199 0.000 0.998 109 Y CA -1.023 56.898 58.100 -0.299 0.000 1.059 109 Y CB 1.786 40.015 38.460 -0.386 0.000 1.234 109 Y HN 0.285 nan 8.280 nan 0.000 0.461 110 L N 3.838 125.027 121.223 -0.057 0.000 2.331 110 L HA 0.476 4.816 4.340 0.000 0.000 0.278 110 L C -0.703 176.205 176.870 0.064 0.000 1.106 110 L CA -0.081 54.734 54.840 -0.042 0.000 0.824 110 L CB 0.214 42.207 42.059 -0.110 0.000 1.142 110 L HN 0.618 nan 8.230 nan 0.000 0.443 111 M N 4.199 123.830 119.600 0.052 0.000 2.472 111 M HA 0.426 4.906 4.480 0.000 0.000 0.331 111 M C 0.877 177.221 176.300 0.074 0.000 1.170 111 M CA -0.407 54.931 55.300 0.063 0.000 1.009 111 M CB 1.834 34.398 32.600 -0.061 0.000 1.672 111 M HN 0.782 nan 8.290 nan 0.000 0.453 112 A N 1.309 124.164 122.820 0.058 0.000 1.911 112 A HA 0.125 4.445 4.320 0.000 0.000 0.212 112 A C 0.976 178.588 177.584 0.047 0.000 1.189 112 A CA 1.322 53.399 52.037 0.067 0.000 0.639 112 A CB 0.026 19.045 19.000 0.032 0.000 0.839 112 A HN 0.853 nan 8.150 nan 0.000 0.449 113 S N -2.562 113.146 115.700 0.013 0.000 2.840 113 S HA 0.346 4.816 4.470 0.000 0.000 0.307 113 S C 0.005 174.609 174.600 0.007 0.000 1.180 113 S CA -0.031 58.176 58.200 0.013 0.000 0.846 113 S CB 0.577 63.777 63.200 0.001 0.000 1.233 113 S HN 0.135 nan 8.310 nan 0.000 0.548 114 D N 0.679 121.104 120.400 0.042 0.000 2.348 114 D HA 0.008 4.649 4.640 0.000 0.000 0.216 114 D C 0.927 177.267 176.300 0.066 0.000 0.970 114 D CA 1.720 55.788 54.000 0.113 0.000 0.889 114 D CB 0.101 40.956 40.800 0.092 0.000 0.912 114 D HN 0.767 nan 8.370 nan 0.000 0.524 115 T N -3.100 111.443 114.554 -0.019 0.000 3.111 115 T HA 0.116 4.466 4.350 0.000 0.000 0.284 115 T C 0.501 175.104 174.700 -0.162 0.000 0.983 115 T CA -0.402 61.657 62.100 -0.068 0.000 0.900 115 T CB 0.736 69.585 68.868 -0.033 0.000 1.132 115 T HN -0.018 nan 8.240 nan 0.000 0.531 116 T N -0.416 114.035 114.554 -0.172 0.000 2.903 116 T HA 0.688 5.038 4.350 0.000 0.000 0.299 116 T C -1.433 173.165 174.700 -0.169 0.000 1.093 116 T CA -0.769 61.203 62.100 -0.214 0.000 1.002 116 T CB 1.468 70.277 68.868 -0.098 0.000 1.127 116 T HN 0.046 nan 8.240 nan 0.000 0.488 117 Y N 1.056 121.321 120.300 -0.059 0.000 2.301 117 Y HA 0.551 5.101 4.550 0.000 0.000 0.325 117 Y C 0.749 176.612 175.900 -0.063 0.000 1.203 117 Y CA -0.882 57.178 58.100 -0.067 0.000 1.255 117 Y CB 1.038 39.442 38.460 -0.093 0.000 1.232 117 Y HN 0.714 nan 8.280 nan 0.000 0.501 118 Q N 2.796 122.667 119.800 0.117 0.000 2.288 118 Q HA 0.176 4.516 4.340 0.000 0.000 0.258 118 Q C -1.046 174.915 176.000 -0.065 0.000 0.957 118 Q CA -0.062 55.722 55.803 -0.032 0.000 0.919 118 Q CB 0.494 29.179 28.738 -0.088 0.000 1.185 118 Q HN 0.482 nan 8.270 nan 0.000 0.408 119 E N 3.510 123.624 120.200 -0.144 0.000 2.204 119 E HA 0.362 4.712 4.350 0.000 0.000 0.276 119 E C -0.931 175.503 176.600 -0.276 0.000 0.974 119 E CA -0.417 55.930 56.400 -0.088 0.000 0.815 119 E CB 1.026 30.696 29.700 -0.050 0.000 1.119 119 E HN 0.512 nan 8.360 nan 0.000 0.393 120 F N 0.099 119.934 119.950 -0.193 0.000 2.529 120 F HA 0.239 4.766 4.527 0.000 0.000 0.320 120 F C 0.432 176.055 175.800 -0.295 0.000 1.118 120 F CA -0.640 57.143 58.000 -0.362 0.000 0.915 120 F CB 2.051 40.641 39.000 -0.684 0.000 1.161 120 F HN 0.037 nan 8.300 nan 0.000 0.445 121 T N 5.147 119.731 114.554 0.050 0.000 2.781 121 T HA 0.322 4.672 4.350 0.000 0.000 0.305 121 T C 1.360 176.126 174.700 0.110 0.000 1.001 121 T CA -0.326 61.791 62.100 0.029 0.000 0.950 121 T CB 0.447 69.354 68.868 0.064 0.000 0.955 121 T HN 0.498 nan 8.240 nan 0.000 0.471 122 L N 2.541 123.673 121.223 -0.152 0.000 2.109 122 L HA 0.146 4.486 4.340 0.000 0.000 0.207 122 L C 1.111 177.940 176.870 -0.069 0.000 1.086 122 L CA 0.306 55.002 54.840 -0.240 0.000 0.760 122 L CB -0.245 41.235 42.059 -0.966 0.000 0.910 122 L HN 0.448 nan 8.230 nan 0.000 0.437 123 L N 1.223 122.411 121.223 -0.058 0.000 2.559 123 L HA 0.152 4.492 4.340 0.000 0.000 0.274 123 L C 1.148 178.076 176.870 0.097 0.000 1.205 123 L CA 1.318 56.193 54.840 0.059 0.000 0.907 123 L CB 0.322 42.395 42.059 0.023 0.000 1.153 123 L HN 0.353 nan 8.230 nan 0.000 0.490 124 G N 2.444 111.327 108.800 0.138 0.000 2.205 124 G HA2 -0.276 3.684 3.960 0.000 0.000 0.261 124 G HA3 -0.276 3.684 3.960 0.000 0.000 0.261 124 G C 0.472 175.423 174.900 0.084 0.000 0.980 124 G CA 0.285 45.443 45.100 0.098 0.000 0.632 124 G HN 0.671 nan 8.290 nan 0.000 0.533 125 N N 0.495 119.271 118.700 0.126 0.000 2.592 125 N HA 0.607 5.347 4.740 0.000 0.000 0.292 125 N C -0.306 175.336 175.510 0.220 0.000 1.260 125 N CA 0.028 53.107 53.050 0.048 0.000 0.910 125 N CB 1.429 39.843 38.487 -0.121 0.000 1.257 125 N HN 0.726 nan 8.380 nan 0.000 0.569 126 E N -0.528 119.756 120.200 0.140 0.000 2.343 126 E HA 0.511 4.861 4.350 0.000 0.000 0.270 126 E C -1.678 175.167 176.600 0.409 0.000 0.895 126 E CA -0.728 55.834 56.400 0.271 0.000 0.767 126 E CB 2.126 31.900 29.700 0.122 0.000 1.248 126 E HN 0.348 nan 8.360 nan 0.000 0.440 127 F N 1.596 121.736 119.950 0.318 0.000 2.518 127 F HA 0.499 5.026 4.527 0.000 0.000 0.323 127 F C -0.923 175.022 175.800 0.241 0.000 1.129 127 F CA -0.434 57.788 58.000 0.370 0.000 0.920 127 F CB 2.173 41.427 39.000 0.425 0.000 1.160 127 F HN 0.524 nan 8.300 nan 0.000 0.440 128 S N 6.374 121.942 115.700 -0.219 0.000 2.536 128 S HA 0.895 5.365 4.470 0.000 0.000 0.298 128 S C -1.329 173.153 174.600 -0.196 0.000 1.083 128 S CA -0.342 57.752 58.200 -0.177 0.000 0.995 128 S CB 1.022 64.136 63.200 -0.144 0.000 1.058 128 S HN 0.701 nan 8.310 nan 0.000 0.488 129 F N 0.466 120.280 119.950 -0.226 0.000 2.703 129 F HA 0.650 5.177 4.527 0.000 0.000 0.308 129 F C -1.587 174.162 175.800 -0.084 0.000 1.126 129 F CA -1.059 56.854 58.000 -0.146 0.000 0.959 129 F CB 0.487 39.439 39.000 -0.079 0.000 1.297 129 F HN 0.321 nan 8.300 nan 0.000 0.441 130 D N 1.626 122.028 120.400 0.004 0.000 2.181 130 D HA 0.649 5.289 4.640 0.000 0.000 0.248 130 D C -1.105 175.246 176.300 0.084 0.000 1.020 130 D CA -0.318 53.642 54.000 -0.068 0.000 0.891 130 D CB 2.407 43.209 40.800 0.003 0.000 1.187 130 D HN 0.658 nan 8.370 nan 0.000 0.443 131 V N 1.101 120.997 119.914 -0.031 0.000 2.932 131 V HA 0.320 4.440 4.120 0.000 0.000 0.307 131 V C -1.883 174.201 176.094 -0.017 0.000 1.147 131 V CA -0.710 61.600 62.300 0.017 0.000 0.951 131 V CB 2.524 34.387 31.823 0.067 0.000 1.031 131 V HN 0.455 nan 8.190 nan 0.000 0.426 132 D N 3.842 124.213 120.400 -0.047 0.000 2.453 132 D HA 0.348 4.988 4.640 0.000 0.000 0.238 132 D C 0.398 176.677 176.300 -0.036 0.000 1.088 132 D CA 0.036 54.016 54.000 -0.033 0.000 0.854 132 D CB 1.829 42.605 40.800 -0.040 0.000 1.076 132 D HN 0.549 nan 8.370 nan 0.000 0.533 133 V N 1.806 121.733 119.914 0.021 0.000 3.542 133 V HA 0.102 4.222 4.120 0.000 0.000 0.296 133 V C 1.743 177.816 176.094 -0.035 0.000 1.364 133 V CA 0.660 62.980 62.300 0.033 0.000 1.118 133 V CB -0.343 31.585 31.823 0.176 0.000 0.972 133 V HN 0.442 nan 8.190 nan 0.000 0.430 134 S N 0.554 116.222 115.700 -0.053 0.000 2.419 134 S HA -0.211 4.259 4.470 0.000 0.000 0.235 134 S C 1.606 176.165 174.600 -0.068 0.000 1.019 134 S CA 1.417 59.573 58.200 -0.073 0.000 0.982 134 S CB -0.522 62.642 63.200 -0.060 0.000 0.789 134 S HN 0.637 nan 8.310 nan 0.000 0.490 135 Q N 0.676 120.441 119.800 -0.058 0.000 2.222 135 Q HA 0.422 4.762 4.340 0.000 0.000 0.206 135 Q C -0.440 175.514 176.000 -0.078 0.000 0.877 135 Q CA 0.113 55.884 55.803 -0.052 0.000 0.958 135 Q CB 0.108 28.829 28.738 -0.028 0.000 1.075 135 Q HN 0.597 nan 8.270 nan 0.000 0.483 136 L N 3.364 124.527 121.223 -0.100 0.000 2.301 136 L HA 0.379 4.719 4.340 0.000 0.000 0.278 136 L C -2.147 174.626 176.870 -0.162 0.000 1.022 136 L CA -1.602 53.149 54.840 -0.148 0.000 0.854 136 L CB 1.335 43.312 42.059 -0.138 0.000 1.226 136 L HN -0.109 nan 8.230 nan 0.000 0.429 137 P HA 0.175 nan 4.420 nan 0.000 0.306 137 P C -0.317 176.862 177.300 -0.202 0.000 1.309 137 P CA -0.747 62.257 63.100 -0.161 0.000 0.759 137 P CB 0.855 32.480 31.700 -0.124 0.000 1.314 138 c N -0.953 117.536 118.600 -0.185 0.000 2.597 138 c HA 0.372 4.942 4.570 0.000 0.000 0.412 138 c C 1.982 175.932 174.090 -0.234 0.000 1.348 138 c CA 1.998 58.199 56.329 -0.213 0.000 1.769 138 c CB -1.241 41.164 42.510 -0.174 0.000 2.641 138 c HN 0.973 nan 8.230 nan 0.000 0.612 139 G N 1.849 110.474 108.800 -0.291 0.000 2.217 139 G HA2 -0.204 3.756 3.960 0.000 0.000 0.246 139 G HA3 -0.204 3.756 3.960 0.000 0.000 0.246 139 G C -0.348 174.333 174.900 -0.366 0.000 0.990 139 G CA 0.096 45.018 45.100 -0.297 0.000 0.627 139 G HN 0.548 nan 8.290 nan 0.000 0.522 140 L N 0.389 121.365 121.223 -0.412 0.000 2.334 140 L HA 0.806 5.146 4.340 0.000 0.000 0.270 140 L C 0.039 176.605 176.870 -0.505 0.000 1.018 140 L CA -1.038 53.507 54.840 -0.491 0.000 0.811 140 L CB 1.837 43.576 42.059 -0.533 0.000 1.271 140 L HN 0.178 nan 8.230 nan 0.000 0.443 141 N N 0.329 118.699 118.700 -0.550 0.000 2.549 141 N HA 0.411 5.151 4.740 0.000 0.000 0.290 141 N C -0.853 174.550 175.510 -0.178 0.000 1.122 141 N CA -0.366 52.375 53.050 -0.515 0.000 0.885 141 N CB 1.815 39.697 38.487 -1.007 0.000 1.455 141 N HN 0.645 nan 8.380 nan 0.000 0.521 142 G N 1.726 110.547 108.800 0.036 0.000 2.475 142 G HA2 0.628 4.588 3.960 0.000 0.000 0.322 142 G HA3 0.628 4.588 3.960 0.000 0.000 0.322 142 G C -0.445 174.788 174.900 0.554 0.000 1.044 142 G CA -0.368 44.909 45.100 0.294 0.000 1.047 142 G HN 0.638 nan 8.290 nan 0.000 0.436 143 A N 2.758 125.952 122.820 0.624 0.000 2.324 143 A HA 0.818 5.138 4.320 0.000 0.000 0.330 143 A C -0.704 177.136 177.584 0.426 0.000 1.165 143 A CA -0.707 51.703 52.037 0.622 0.000 0.813 143 A CB 1.523 20.932 19.000 0.683 0.000 1.197 143 A HN 0.958 nan 8.150 nan 0.000 0.484 144 L N 3.097 124.505 121.223 0.307 0.000 2.404 144 L HA 0.761 5.101 4.340 0.000 0.000 0.272 144 L C -1.421 175.463 176.870 0.023 0.000 0.980 144 L CA -0.569 54.127 54.840 -0.240 0.000 0.836 144 L CB 1.238 42.830 42.059 -0.778 0.000 1.238 144 L HN 0.911 nan 8.230 nan 0.000 0.408 145 Y N 2.207 122.294 120.300 -0.356 0.000 2.744 145 Y HA 0.719 5.269 4.550 0.000 0.000 0.330 145 Y C -1.921 173.675 175.900 -0.507 0.000 1.263 145 Y CA -1.807 56.155 58.100 -0.231 0.000 1.065 145 Y CB 0.965 39.435 38.460 0.017 0.000 1.306 145 Y HN 0.269 nan 8.280 nan 0.000 0.459 146 F N 1.104 121.054 119.950 0.001 0.000 2.551 146 F HA 0.735 5.262 4.527 0.000 0.000 0.316 146 F C -0.447 175.362 175.800 0.016 0.000 1.089 146 F CA -1.042 56.870 58.000 -0.148 0.000 0.915 146 F CB 2.511 41.366 39.000 -0.241 0.000 1.186 146 F HN 0.550 nan 8.300 nan 0.000 0.456 147 V N -1.093 118.882 119.914 0.100 0.000 2.876 147 V HA 0.545 4.665 4.120 0.000 0.000 0.312 147 V C -0.361 175.714 176.094 -0.032 0.000 1.085 147 V CA -0.982 61.340 62.300 0.037 0.000 0.945 147 V CB 1.579 33.370 31.823 -0.053 0.000 1.017 147 V HN 0.650 nan 8.190 nan 0.000 0.428 148 S N 4.533 120.204 115.700 -0.048 0.000 4.175 148 S HA 0.413 4.883 4.470 0.000 0.000 0.193 148 S C -0.027 174.524 174.600 -0.080 0.000 1.373 148 S CA -0.115 58.046 58.200 -0.065 0.000 0.908 148 S CB -0.936 62.225 63.200 -0.065 0.000 1.547 148 S HN 0.677 nan 8.310 nan 0.000 0.440 149 M N 1.627 121.165 119.600 -0.103 0.000 2.359 149 M HA 0.275 4.755 4.480 0.000 0.000 0.322 149 M C -0.106 176.177 176.300 -0.029 0.000 1.166 149 M CA -0.703 54.535 55.300 -0.104 0.000 1.067 149 M CB 0.713 33.174 32.600 -0.231 0.000 1.523 149 M HN 0.162 nan 8.290 nan 0.000 0.467 150 D N 0.953 121.367 120.400 0.023 0.000 2.341 150 D HA 0.182 4.822 4.640 0.000 0.000 0.245 150 D C 0.520 176.896 176.300 0.126 0.000 1.106 150 D CA 0.088 54.116 54.000 0.046 0.000 0.905 150 D CB 1.328 42.151 40.800 0.037 0.000 1.202 150 D HN 0.703 nan 8.370 nan 0.000 0.426 151 A N 2.115 124.984 122.820 0.081 0.000 2.067 151 A HA -0.166 4.154 4.320 0.000 0.000 0.219 151 A C 1.271 178.839 177.584 -0.026 0.000 1.158 151 A CA 1.257 53.352 52.037 0.098 0.000 0.661 151 A CB -0.154 18.862 19.000 0.027 0.000 0.801 151 A HN 0.585 nan 8.150 nan 0.000 0.452 152 D N -2.513 117.861 120.400 -0.044 0.000 2.349 152 D HA 0.274 4.914 4.640 0.000 0.000 0.214 152 D C 1.141 177.373 176.300 -0.115 0.000 1.063 152 D CA 0.758 54.688 54.000 -0.117 0.000 0.847 152 D CB -0.544 40.213 40.800 -0.071 0.000 0.933 152 D HN 0.683 nan 8.370 nan 0.000 0.513 153 G N -0.259 108.538 108.800 -0.005 0.000 2.179 153 G HA2 -0.155 3.805 3.960 0.000 0.000 0.260 153 G HA3 -0.155 3.805 3.960 0.000 0.000 0.260 153 G C 1.168 176.148 174.900 0.134 0.000 0.977 153 G CA 0.429 45.601 45.100 0.120 0.000 0.641 153 G HN 1.408 nan 8.290 nan 0.000 0.533 154 G N -2.378 106.483 108.800 0.100 0.000 2.201 154 G HA2 -0.123 3.837 3.960 0.000 0.000 0.212 154 G HA3 -0.123 3.837 3.960 0.000 0.000 0.212 154 G C 1.351 176.299 174.900 0.079 0.000 0.994 154 G CA 1.065 46.257 45.100 0.154 0.000 0.644 154 G HN 1.411 nan 8.290 nan 0.000 0.508 155 V N 2.154 122.089 119.914 0.035 0.000 2.278 155 V HA -0.263 3.857 4.120 0.000 0.000 0.251 155 V C 3.124 179.186 176.094 -0.054 0.000 1.062 155 V CA 3.477 65.780 62.300 0.006 0.000 1.038 155 V CB -0.867 30.948 31.823 -0.013 0.000 0.646 155 V HN 1.109 nan 8.190 nan 0.000 0.447 156 S N -0.235 115.409 115.700 -0.093 0.000 2.402 156 S HA -0.200 4.270 4.470 0.000 0.000 0.229 156 S C 1.884 176.361 174.600 -0.206 0.000 1.021 156 S CA 1.402 59.530 58.200 -0.120 0.000 0.974 156 S CB -0.342 62.796 63.200 -0.102 0.000 0.800 156 S HN 0.662 nan 8.310 nan 0.000 0.484 157 K N -0.160 120.012 120.400 -0.379 0.000 2.186 157 K HA 0.117 4.437 4.320 0.000 0.000 0.202 157 K C -0.541 175.598 176.600 -0.768 0.000 1.052 157 K CA 0.597 56.471 56.287 -0.688 0.000 0.965 157 K CB 0.064 31.893 32.500 -1.117 0.000 0.746 157 K HN 0.475 nan 8.250 nan 0.000 0.457 158 Y N 0.842 121.135 120.300 -0.011 0.000 2.686 158 Y HA 0.215 4.765 4.550 0.000 0.000 0.331 158 Y C -1.977 173.915 175.900 -0.013 0.000 0.996 158 Y CA -3.119 54.976 58.100 -0.008 0.000 1.293 158 Y CB 0.844 39.305 38.460 0.001 0.000 1.092 158 Y HN -0.039 nan 8.280 nan 0.000 0.524 159 P HA -0.188 nan 4.420 nan 0.000 0.218 159 P C 1.192 178.512 177.300 0.034 0.000 1.146 159 P CA 1.838 64.956 63.100 0.030 0.000 0.813 159 P CB 0.041 31.748 31.700 0.012 0.000 0.778 160 T N -4.271 110.317 114.554 0.057 0.000 3.113 160 T HA -0.044 4.306 4.350 0.000 0.000 0.263 160 T C 0.908 175.612 174.700 0.007 0.000 1.143 160 T CA 0.083 62.200 62.100 0.028 0.000 1.090 160 T CB -0.921 67.968 68.868 0.034 0.000 0.922 160 T HN 0.013 nan 8.240 nan 0.000 0.521 161 N N 2.337 121.059 118.700 0.036 0.000 2.527 161 N HA 0.182 4.922 4.740 0.000 0.000 0.236 161 N C 0.679 176.182 175.510 -0.013 0.000 0.999 161 N CA -0.179 52.873 53.050 0.003 0.000 0.935 161 N CB 1.366 39.897 38.487 0.073 0.000 1.132 161 N HN 0.311 nan 8.380 nan 0.000 0.511 162 T N -0.239 114.280 114.554 -0.058 0.000 3.044 162 T HA 0.324 4.674 4.350 0.000 0.000 0.260 162 T C 1.319 175.989 174.700 -0.051 0.000 1.019 162 T CA 0.236 62.307 62.100 -0.049 0.000 0.921 162 T CB 0.264 69.096 68.868 -0.059 0.000 1.053 162 T HN 0.293 nan 8.240 nan 0.000 0.533 163 A N 1.656 124.432 122.820 -0.075 0.000 1.903 163 A HA 0.599 4.919 4.320 0.000 0.000 0.213 163 A C 1.847 179.510 177.584 0.131 0.000 1.185 163 A CA 0.866 52.886 52.037 -0.029 0.000 0.628 163 A CB -1.253 17.651 19.000 -0.160 0.000 0.830 163 A HN 1.295 nan 8.150 nan 0.000 0.446 164 G N -1.567 107.268 108.800 0.059 0.000 2.601 164 G HA2 0.032 3.992 3.960 0.000 0.000 0.261 164 G HA3 0.032 3.992 3.960 0.000 0.000 0.261 164 G C 1.163 176.061 174.900 -0.002 0.000 1.289 164 G CA 0.937 46.051 45.100 0.024 0.000 0.920 164 G HN 1.490 nan 8.290 nan 0.000 0.571 165 A N -0.507 122.180 122.820 -0.222 0.000 1.978 165 A HA -0.024 4.296 4.320 0.000 0.000 0.220 165 A C 2.264 179.691 177.584 -0.262 0.000 1.170 165 A CA 2.687 54.369 52.037 -0.591 0.000 0.636 165 A CB -0.459 17.783 19.000 -1.263 0.000 0.810 165 A HN 1.064 nan 8.150 nan 0.000 0.448 166 K N -1.779 118.555 120.400 -0.110 0.000 2.211 166 K HA -0.160 4.160 4.320 0.000 0.000 0.204 166 K C 0.410 176.913 176.600 -0.162 0.000 1.047 166 K CA 1.492 57.750 56.287 -0.048 0.000 0.935 166 K CB -0.216 32.267 32.500 -0.028 0.000 0.728 166 K HN 0.595 nan 8.250 nan 0.000 0.452 167 Y N -0.377 119.995 120.300 0.119 0.000 2.681 167 Y HA 0.264 4.814 4.550 0.000 0.000 0.267 167 Y C 0.749 176.751 175.900 0.171 0.000 1.166 167 Y CA 0.012 58.193 58.100 0.135 0.000 1.209 167 Y CB 1.151 39.642 38.460 0.050 0.000 1.161 167 Y HN 0.208 nan 8.280 nan 0.000 0.534 168 G N 1.713 110.694 108.800 0.300 0.000 2.295 168 G HA2 -0.311 3.649 3.960 0.000 0.000 0.287 168 G HA3 -0.311 3.649 3.960 0.000 0.000 0.287 168 G C 0.295 175.438 174.900 0.405 0.000 1.055 168 G CA 0.559 45.930 45.100 0.451 0.000 0.922 168 G HN 0.445 nan 8.290 nan 0.000 0.503 169 T N -3.493 111.244 114.554 0.305 0.000 2.881 169 T HA 0.718 5.068 4.350 0.000 0.000 0.278 169 T C 1.555 176.396 174.700 0.235 0.000 0.982 169 T CA 0.549 62.792 62.100 0.239 0.000 0.989 169 T CB 1.970 70.928 68.868 0.150 0.000 1.058 169 T HN 2.059 nan 8.240 nan 0.000 0.529 170 G N -0.406 108.509 108.800 0.192 0.000 2.157 170 G HA2 -0.251 3.709 3.960 0.000 0.000 0.248 170 G HA3 -0.251 3.709 3.960 0.000 0.000 0.248 170 G C -0.147 174.804 174.900 0.085 0.000 0.979 170 G CA 0.101 45.289 45.100 0.147 0.000 0.650 170 G HN 1.110 nan 8.290 nan 0.000 0.529 171 Y N 1.356 121.650 120.300 -0.010 0.000 2.683 171 Y HA 0.339 4.889 4.550 0.000 0.000 0.340 171 Y C 1.029 176.932 175.900 0.005 0.000 1.245 171 Y CA 0.299 58.379 58.100 -0.032 0.000 1.485 171 Y CB 0.423 38.952 38.460 0.116 0.000 1.328 171 Y HN 1.000 nan 8.280 nan 0.000 0.603 172 c N 3.825 121.901 118.600 -0.875 0.000 3.284 172 c HA 0.805 5.375 4.570 0.000 0.000 0.338 172 c C -1.488 172.112 174.090 -0.816 0.000 1.237 172 c CA -0.580 55.374 56.329 -0.624 0.000 1.276 172 c CB 1.068 43.413 42.510 -0.275 0.000 1.601 172 c HN 1.018 nan 8.230 nan 0.000 0.494 173 D N -0.344 119.794 120.400 -0.437 0.000 2.713 173 D HA 0.431 5.071 4.640 0.000 0.000 0.306 173 D C 0.574 176.791 176.300 -0.138 0.000 1.299 173 D CA 0.227 54.075 54.000 -0.255 0.000 0.823 173 D CB 0.715 41.407 40.800 -0.179 0.000 1.353 173 D HN 0.996 nan 8.370 nan 0.000 0.447 174 S N -1.195 114.425 115.700 -0.133 0.000 2.547 174 S HA -0.147 4.323 4.470 0.000 0.000 0.235 174 S C 0.995 175.545 174.600 -0.084 0.000 0.980 174 S CA 0.615 58.760 58.200 -0.092 0.000 0.941 174 S CB -0.390 62.744 63.200 -0.110 0.000 0.763 174 S HN 0.433 nan 8.310 nan 0.000 0.532 175 Q N 0.017 119.759 119.800 -0.097 0.000 2.425 175 Q HA 0.232 4.572 4.340 0.000 0.000 0.204 175 Q C 0.643 176.660 176.000 0.029 0.000 0.933 175 Q CA 0.145 55.918 55.803 -0.051 0.000 0.939 175 Q CB -0.755 27.962 28.738 -0.036 0.000 1.044 175 Q HN 0.688 nan 8.270 nan 0.000 0.513 176 c N 2.406 121.007 118.600 0.001 0.000 4.056 176 c HA -0.108 4.463 4.570 0.000 0.000 0.302 176 c C -2.084 172.024 174.090 0.029 0.000 1.356 176 c CA -0.928 55.402 56.329 0.002 0.000 2.074 176 c CB -2.122 40.392 42.510 0.006 0.000 1.328 176 c HN 0.338 nan 8.230 nan 0.000 0.684 177 P HA 0.007 nan 4.420 nan 0.000 0.258 177 P C 0.535 177.664 177.300 -0.284 0.000 1.172 177 P CA 1.074 64.061 63.100 -0.187 0.000 0.762 177 P CB 0.380 32.046 31.700 -0.057 0.000 0.764 178 R N 2.177 122.360 120.500 -0.528 0.000 2.362 178 R HA 0.024 4.364 4.340 0.000 0.000 0.227 178 R C 1.225 177.360 176.300 -0.274 0.000 0.905 178 R CA 0.223 56.167 56.100 -0.260 0.000 1.067 178 R CB 0.099 30.328 30.300 -0.118 0.000 1.078 178 R HN 0.540 nan 8.270 nan 0.000 0.516 179 D N 0.379 120.475 120.400 -0.507 0.000 2.340 179 D HA -0.048 4.592 4.640 0.000 0.000 0.220 179 D C 0.333 176.647 176.300 0.023 0.000 1.039 179 D CA 0.072 53.932 54.000 -0.233 0.000 0.866 179 D CB 0.141 40.753 40.800 -0.314 0.000 0.913 179 D HN 0.126 nan 8.370 nan 0.000 0.523 180 L N 0.850 122.087 121.223 0.023 0.000 2.410 180 L HA 0.176 4.516 4.340 0.000 0.000 0.273 180 L C 1.646 178.592 176.870 0.126 0.000 1.152 180 L CA -0.358 54.537 54.840 0.092 0.000 0.855 180 L CB 0.946 43.078 42.059 0.121 0.000 1.129 180 L HN -0.265 nan 8.230 nan 0.000 0.463 181 K N 2.443 122.869 120.400 0.043 0.000 2.167 181 K HA 0.094 4.414 4.320 0.000 0.000 0.203 181 K C -0.376 176.045 176.600 -0.299 0.000 1.052 181 K CA 1.060 57.298 56.287 -0.083 0.000 0.956 181 K CB 0.159 32.475 32.500 -0.306 0.000 0.735 181 K HN 0.256 nan 8.250 nan 0.000 0.451 182 F N 0.686 120.693 119.950 0.095 0.000 2.536 182 F HA 0.443 4.970 4.527 0.000 0.000 0.322 182 F C -0.450 175.365 175.800 0.026 0.000 1.144 182 F CA -0.841 57.187 58.000 0.046 0.000 0.924 182 F CB 1.394 40.420 39.000 0.043 0.000 1.181 182 F HN -0.250 nan 8.300 nan 0.000 0.438 183 I N 3.332 123.980 120.570 0.129 0.000 2.569 183 I HA 0.296 4.466 4.170 0.000 0.000 0.290 183 I C -0.705 175.327 176.117 -0.142 0.000 1.088 183 I CA -1.031 60.275 61.300 0.011 0.000 1.047 183 I CB 1.895 39.898 38.000 0.005 0.000 1.237 183 I HN 0.549 nan 8.210 nan 0.000 0.421 184 N N 4.371 122.842 118.700 -0.382 0.000 2.738 184 N HA -0.185 4.555 4.740 0.000 0.000 0.249 184 N C 0.827 176.040 175.510 -0.496 0.000 1.047 184 N CA 1.433 53.879 53.050 -1.006 0.000 0.707 184 N CB -1.110 36.767 38.487 -1.016 0.000 0.937 184 N HN 1.175 nan 8.380 nan 0.000 0.545 185 G N -1.617 107.102 108.800 -0.135 0.000 2.166 185 G HA2 -0.351 3.609 3.960 0.000 0.000 0.260 185 G HA3 -0.351 3.609 3.960 0.000 0.000 0.260 185 G C -0.097 174.842 174.900 0.064 0.000 0.986 185 G CA 0.945 46.065 45.100 0.033 0.000 0.683 185 G HN 0.617 nan 8.290 nan 0.000 0.527 186 Q N -0.813 119.030 119.800 0.072 0.000 2.451 186 Q HA 0.748 5.088 4.340 0.000 0.000 0.281 186 Q C 0.257 176.306 176.000 0.082 0.000 1.099 186 Q CA -0.442 55.407 55.803 0.076 0.000 0.806 186 Q CB 2.062 30.803 28.738 0.005 0.000 1.419 186 Q HN 0.659 nan 8.270 nan 0.000 0.427 187 A N 0.994 123.735 122.820 -0.132 0.000 2.280 187 A HA 0.262 4.582 4.320 0.000 0.000 0.268 187 A C 0.161 177.433 177.584 -0.520 0.000 1.111 187 A CA -0.137 51.511 52.037 -0.648 0.000 0.814 187 A CB 0.179 18.580 19.000 -0.997 0.000 1.093 187 A HN 0.710 nan 8.150 nan 0.000 0.498 188 N N -0.126 118.194 118.700 -0.634 0.000 2.467 188 N HA 0.114 4.854 4.740 0.000 0.000 0.278 188 N C 0.573 175.843 175.510 -0.400 0.000 1.306 188 N CA 0.185 53.048 53.050 -0.311 0.000 0.905 188 N CB 0.485 38.979 38.487 0.012 0.000 1.236 188 N HN 0.323 nan 8.380 nan 0.000 0.509 189 V N -0.188 119.188 119.914 -0.897 0.000 2.548 189 V HA 0.076 4.196 4.120 0.000 0.000 0.249 189 V C 0.354 176.261 176.094 -0.311 0.000 1.055 189 V CA 1.102 62.834 62.300 -0.947 0.000 1.065 189 V CB -0.122 30.907 31.823 -1.322 0.000 0.681 189 V HN 0.303 nan 8.190 nan 0.000 0.462 190 E N 0.247 120.276 120.200 -0.284 0.000 2.351 190 E HA 0.391 4.741 4.350 0.000 0.000 0.266 190 E C 1.050 177.600 176.600 -0.084 0.000 1.031 190 E CA 0.631 56.929 56.400 -0.170 0.000 0.911 190 E CB 0.388 29.961 29.700 -0.213 0.000 0.986 190 E HN 0.562 nan 8.360 nan 0.000 0.446 191 G N 3.637 112.434 108.800 -0.004 0.000 2.148 191 G HA2 -0.277 3.683 3.960 0.000 0.000 0.254 191 G HA3 -0.277 3.683 3.960 0.000 0.000 0.254 191 G C -0.161 174.804 174.900 0.109 0.000 0.981 191 G CA -0.278 44.838 45.100 0.027 0.000 0.670 191 G HN 0.664 nan 8.290 nan 0.000 0.528 192 W N 1.616 122.902 121.300 -0.023 0.000 2.264 192 W HA 0.457 5.117 4.660 0.000 0.000 0.331 192 W C -0.257 176.307 176.519 0.075 0.000 1.364 192 W CA 0.592 57.975 57.345 0.064 0.000 1.253 192 W CB 0.364 29.930 29.460 0.176 0.000 1.215 192 W HN 0.348 nan 8.180 nan 0.000 0.561 193 E N 6.797 126.730 120.200 -0.446 0.000 2.220 193 E HA 0.258 4.608 4.350 0.000 0.000 0.256 193 E C -2.325 173.967 176.600 -0.513 0.000 0.881 193 E CA -1.990 54.225 56.400 -0.309 0.000 0.766 193 E CB 1.837 31.421 29.700 -0.194 0.000 1.187 193 E HN 0.090 nan 8.360 nan 0.000 0.419 194 P HA 0.011 nan 4.420 nan 0.000 0.272 194 P C -0.684 176.534 177.300 -0.136 0.000 1.223 194 P CA -0.164 62.851 63.100 -0.141 0.000 0.784 194 P CB 0.703 32.429 31.700 0.042 0.000 0.923 195 S N 0.798 116.428 115.700 -0.116 0.000 2.531 195 S HA 0.053 4.523 4.470 0.000 0.000 0.279 195 S C 1.400 175.961 174.600 -0.064 0.000 1.305 195 S CA -0.127 58.013 58.200 -0.099 0.000 1.058 195 S CB 0.061 63.185 63.200 -0.126 0.000 0.899 195 S HN 0.533 nan 8.310 nan 0.000 0.493 196 S N 2.185 117.855 115.700 -0.051 0.000 2.489 196 S HA -0.093 4.377 4.470 0.000 0.000 0.228 196 S C 1.133 175.726 174.600 -0.012 0.000 0.995 196 S CA 0.629 58.813 58.200 -0.026 0.000 0.934 196 S CB -0.261 62.928 63.200 -0.018 0.000 0.771 196 S HN 0.831 nan 8.310 nan 0.000 0.522 197 N N 0.587 119.279 118.700 -0.013 0.000 2.171 197 N HA 0.127 4.867 4.740 0.000 0.000 0.212 197 N C -0.540 175.020 175.510 0.082 0.000 1.184 197 N CA -0.222 52.858 53.050 0.050 0.000 0.888 197 N CB -0.223 38.315 38.487 0.084 0.000 1.038 197 N HN 0.280 nan 8.380 nan 0.000 0.517 198 N N 0.515 119.177 118.700 -0.064 0.000 2.461 198 N HA 0.417 5.157 4.740 0.000 0.000 0.284 198 N C -0.137 175.304 175.510 -0.115 0.000 1.049 198 N CA -0.272 52.661 53.050 -0.195 0.000 0.889 198 N CB 2.047 40.179 38.487 -0.591 0.000 1.365 198 N HN 0.115 nan 8.380 nan 0.000 0.499 199 A N 3.123 125.903 122.820 -0.067 0.000 2.209 199 A HA -0.013 4.307 4.320 0.000 0.000 0.212 199 A C 0.930 178.485 177.584 -0.048 0.000 1.158 199 A CA 0.854 52.864 52.037 -0.046 0.000 0.742 199 A CB -0.064 18.918 19.000 -0.030 0.000 0.790 199 A HN 0.688 nan 8.150 nan 0.000 0.472 200 N N -0.526 118.139 118.700 -0.059 0.000 2.184 200 N HA 0.057 4.797 4.740 0.000 0.000 0.206 200 N C 0.268 175.830 175.510 0.086 0.000 1.151 200 N CA 0.979 54.026 53.050 -0.006 0.000 0.878 200 N CB 0.790 39.253 38.487 -0.040 0.000 1.014 200 N HN 0.627 nan 8.380 nan 0.000 0.512 201 T N -3.051 111.532 114.554 0.048 0.000 2.831 201 T HA 0.874 5.224 4.350 0.000 0.000 0.287 201 T C 0.204 174.969 174.700 0.109 0.000 1.070 201 T CA -0.782 61.388 62.100 0.116 0.000 1.010 201 T CB 2.597 71.437 68.868 -0.045 0.000 1.264 201 T HN 0.030 nan 8.240 nan 0.000 0.532 202 G N -0.478 108.279 108.800 -0.071 0.000 2.554 202 G HA2 0.555 4.515 3.960 0.000 0.000 0.306 202 G HA3 0.555 4.515 3.960 0.000 0.000 0.306 202 G C -2.133 172.185 174.900 -0.971 0.000 1.320 202 G CA -0.774 43.899 45.100 -0.711 0.000 0.800 202 G HN 0.737 nan 8.290 nan 0.000 0.481 203 I N 1.377 121.255 120.570 -1.154 0.000 2.478 203 I HA 0.527 4.697 4.170 0.000 0.000 0.287 203 I C 0.847 176.657 176.117 -0.512 0.000 1.042 203 I CA -0.552 60.386 61.300 -0.604 0.000 1.067 203 I CB 0.796 38.662 38.000 -0.222 0.000 1.233 203 I HN 0.726 nan 8.210 nan 0.000 0.431 204 G N 3.278 112.022 108.800 -0.094 0.000 2.535 204 G HA2 0.472 4.432 3.960 0.000 0.000 0.303 204 G HA3 0.472 4.432 3.960 0.000 0.000 0.303 204 G C 0.833 175.765 174.900 0.054 0.000 1.237 204 G CA -0.211 45.028 45.100 0.232 0.000 0.986 204 G HN 0.705 nan 8.290 nan 0.000 0.494 205 G N -1.928 106.864 108.800 -0.013 0.000 2.848 205 G HA2 0.173 4.133 3.960 0.000 0.000 0.208 205 G HA3 0.173 4.133 3.960 0.000 0.000 0.208 205 G C 0.501 175.393 174.900 -0.012 0.000 1.152 205 G CA 0.228 45.281 45.100 -0.080 0.000 0.789 205 G HN 0.609 nan 8.290 nan 0.000 0.531 206 H N -1.887 117.189 119.070 0.010 0.000 2.747 206 H HA 0.574 5.130 4.556 0.000 0.000 0.371 206 H C -0.007 175.310 175.328 -0.018 0.000 1.161 206 H CA -0.721 55.319 56.048 -0.013 0.000 1.167 206 H CB 2.266 32.008 29.762 -0.032 0.000 1.732 206 H HN 0.181 nan 8.280 nan 0.000 0.544 207 G N -0.290 108.571 108.800 0.103 0.000 2.730 207 G HA2 0.411 4.371 3.960 0.000 0.000 0.289 207 G HA3 0.411 4.371 3.960 0.000 0.000 0.289 207 G C -1.324 173.568 174.900 -0.013 0.000 1.341 207 G CA -0.615 44.499 45.100 0.022 0.000 0.932 207 G HN 0.448 nan 8.290 nan 0.000 0.481 208 S N -0.936 114.748 115.700 -0.027 0.000 2.774 208 S HA 0.503 4.973 4.470 0.000 0.000 0.297 208 S C -0.323 174.233 174.600 -0.073 0.000 1.143 208 S CA -0.654 57.516 58.200 -0.050 0.000 1.090 208 S CB -0.300 62.878 63.200 -0.037 0.000 1.019 208 S HN 0.749 nan 8.310 nan 0.000 0.482 209 c N 3.796 122.359 118.600 -0.061 0.000 2.365 209 c HA 0.970 5.540 4.570 0.000 0.000 0.349 209 c C 0.400 174.450 174.090 -0.066 0.000 1.191 209 c CA -0.713 55.580 56.329 -0.059 0.000 2.114 209 c CB -0.516 41.977 42.510 -0.029 0.000 2.367 209 c HN 1.094 nan 8.230 nan 0.000 0.530 210 c N -0.156 118.407 118.600 -0.063 0.000 3.045 210 c HA 0.542 5.112 4.570 0.000 0.000 0.338 210 c C -0.447 173.638 174.090 -0.008 0.000 1.267 210 c CA -0.695 55.606 56.329 -0.047 0.000 1.177 210 c CB -0.063 42.399 42.510 -0.080 0.000 1.380 210 c HN 0.842 nan 8.230 nan 0.000 0.469 211 S N 1.366 117.082 115.700 0.026 0.000 2.568 211 S HA 0.411 4.881 4.470 0.000 0.000 0.282 211 S C -0.396 174.295 174.600 0.152 0.000 1.338 211 S CA 0.120 58.391 58.200 0.119 0.000 1.045 211 S CB 0.479 63.713 63.200 0.057 0.000 0.873 211 S HN 0.910 nan 8.310 nan 0.000 0.516 212 Q N 1.466 121.451 119.800 0.307 0.000 2.289 212 Q HA 0.552 4.892 4.340 0.000 0.000 0.270 212 Q C -1.616 174.679 176.000 0.491 0.000 1.038 212 Q CA -0.725 55.255 55.803 0.296 0.000 0.812 212 Q CB 1.224 30.014 28.738 0.086 0.000 1.300 212 Q HN 0.567 nan 8.270 nan 0.000 0.427 213 M N 4.217 124.117 119.600 0.500 0.000 2.060 213 M HA 0.335 4.815 4.480 0.000 0.000 0.342 213 M C -1.608 174.968 176.300 0.460 0.000 1.031 213 M CA -0.270 55.363 55.300 0.555 0.000 0.981 213 M CB 0.890 33.831 32.600 0.569 0.000 1.376 213 M HN 0.443 nan 8.290 nan 0.000 0.397 214 D N 5.975 126.603 120.400 0.380 0.000 2.435 214 D HA 0.160 4.800 4.640 0.000 0.000 0.230 214 D C 1.231 177.747 176.300 0.360 0.000 1.215 214 D CA 0.215 54.409 54.000 0.324 0.000 0.947 214 D CB 0.497 41.443 40.800 0.244 0.000 1.048 214 D HN 0.698 nan 8.370 nan 0.000 0.512 215 I N 0.471 121.289 120.570 0.413 0.000 2.252 215 I HA -0.078 4.092 4.170 0.000 0.000 0.245 215 I C 0.928 177.393 176.117 0.581 0.000 1.102 215 I CA 0.837 62.412 61.300 0.458 0.000 1.385 215 I CB 0.355 38.617 38.000 0.436 0.000 1.064 215 I HN 0.329 nan 8.210 nan 0.000 0.414 216 W N 2.210 123.683 121.300 0.288 0.000 2.884 216 W HA 0.371 5.031 4.660 0.000 0.000 0.336 216 W C -1.373 175.331 176.519 0.308 0.000 1.038 216 W CA -0.473 57.072 57.345 0.333 0.000 1.247 216 W CB 1.585 31.332 29.460 0.477 0.000 1.351 216 W HN -0.070 nan 8.180 nan 0.000 0.446 217 E N 4.205 124.338 120.200 -0.111 0.000 2.279 217 E HA 0.634 4.984 4.350 0.000 0.000 0.252 217 E C -0.670 175.670 176.600 -0.433 0.000 0.894 217 E CA -0.271 56.084 56.400 -0.074 0.000 0.785 217 E CB 1.875 31.671 29.700 0.159 0.000 1.237 217 E HN 0.432 nan 8.360 nan 0.000 0.418 218 A N 3.213 125.759 122.820 -0.457 0.000 2.564 218 A HA 0.691 5.012 4.320 0.000 0.000 0.291 218 A C -1.422 176.040 177.584 -0.205 0.000 1.102 218 A CA -0.899 50.858 52.037 -0.465 0.000 0.660 218 A CB 1.461 19.941 19.000 -0.867 0.000 1.283 218 A HN 0.634 nan 8.150 nan 0.000 0.430 219 N N -1.674 116.944 118.700 -0.136 0.000 3.387 219 N HA 0.440 5.180 4.740 0.000 0.000 0.322 219 N C 0.507 176.009 175.510 -0.013 0.000 1.588 219 N CA 0.101 53.093 53.050 -0.097 0.000 0.778 219 N CB 0.366 38.728 38.487 -0.209 0.000 1.883 219 N HN 0.762 nan 8.380 nan 0.000 0.628 220 S N -1.278 114.359 115.700 -0.104 0.000 2.555 220 S HA 0.067 4.538 4.470 0.000 0.000 0.230 220 S C 1.031 175.461 174.600 -0.283 0.000 0.978 220 S CA 0.279 58.360 58.200 -0.198 0.000 0.934 220 S CB -0.504 62.576 63.200 -0.201 0.000 0.766 220 S HN 0.478 nan 8.310 nan 0.000 0.533 221 I N 0.615 121.081 120.570 -0.173 0.000 2.899 221 I HA 0.274 4.444 4.170 0.000 0.000 0.257 221 I C 0.699 176.791 176.117 -0.042 0.000 1.115 221 I CA 0.420 61.605 61.300 -0.191 0.000 1.451 221 I CB -1.059 36.807 38.000 -0.223 0.000 1.251 221 I HN 0.219 nan 8.210 nan 0.000 0.456 222 S N 0.274 115.959 115.700 -0.025 0.000 2.595 222 S HA 0.575 5.045 4.470 0.000 0.000 0.281 222 S C -0.858 173.593 174.600 -0.248 0.000 1.117 222 S CA -0.652 57.502 58.200 -0.077 0.000 0.873 222 S CB 2.877 65.934 63.200 -0.237 0.000 1.108 222 S HN 0.323 nan 8.310 nan 0.000 0.477 223 E N -0.117 119.809 120.200 -0.456 0.000 2.331 223 E HA 0.830 5.180 4.350 0.000 0.000 0.275 223 E C -1.214 175.189 176.600 -0.329 0.000 0.895 223 E CA -1.123 54.876 56.400 -0.668 0.000 0.753 223 E CB 1.654 30.594 29.700 -1.267 0.000 1.216 223 E HN 0.667 nan 8.360 nan 0.000 0.434 224 A N 2.043 124.721 122.820 -0.237 0.000 2.475 224 A HA 0.724 5.044 4.320 0.000 0.000 0.301 224 A C -1.812 175.832 177.584 0.101 0.000 1.059 224 A CA -0.905 51.145 52.037 0.022 0.000 0.710 224 A CB 1.512 20.583 19.000 0.117 0.000 1.288 224 A HN 0.661 nan 8.150 nan 0.000 0.408 225 L N 1.387 122.722 121.223 0.187 0.000 2.325 225 L HA 0.842 5.182 4.340 0.000 0.000 0.281 225 L C -0.850 176.126 176.870 0.176 0.000 1.004 225 L CA 0.366 55.327 54.840 0.201 0.000 0.823 225 L CB 1.857 44.008 42.059 0.153 0.000 1.236 225 L HN 0.615 nan 8.230 nan 0.000 0.415 226 T N 6.268 120.923 114.554 0.168 0.000 3.143 226 T HA 0.485 4.835 4.350 0.000 0.000 0.312 226 T C -2.980 171.740 174.700 0.033 0.000 0.986 226 T CA -0.744 61.395 62.100 0.064 0.000 1.024 226 T CB 1.833 70.743 68.868 0.070 0.000 1.030 226 T HN 0.430 nan 8.240 nan 0.000 0.448 227 P HA 0.380 nan 4.420 nan 0.000 0.288 227 P C -1.122 175.976 177.300 -0.337 0.000 1.267 227 P CA -0.563 62.268 63.100 -0.448 0.000 0.815 227 P CB 0.925 32.113 31.700 -0.854 0.000 0.989 228 H N 3.385 122.368 119.070 -0.146 0.000 2.860 228 H HA 0.304 4.860 4.556 0.000 0.000 0.312 228 H C -2.234 173.243 175.328 0.248 0.000 0.995 228 H CA -1.739 54.372 56.048 0.106 0.000 1.311 228 H CB 2.315 32.144 29.762 0.111 0.000 1.478 228 H HN 0.352 nan 8.280 nan 0.000 0.508 229 P HA 0.259 nan 4.420 nan 0.000 0.278 229 P C -0.410 176.984 177.300 0.157 0.000 1.258 229 P CA -0.396 62.875 63.100 0.285 0.000 0.811 229 P CB 1.545 33.289 31.700 0.074 0.000 1.063 230 c N 0.271 118.937 118.600 0.110 0.000 2.797 230 c HA 0.317 4.887 4.570 0.000 0.000 0.306 230 c C 2.078 176.185 174.090 0.028 0.000 1.207 230 c CA 0.003 56.368 56.329 0.061 0.000 1.507 230 c CB 1.273 43.814 42.510 0.052 0.000 2.028 230 c HN 0.727 nan 8.230 nan 0.000 0.475 231 T N -1.303 113.260 114.554 0.015 0.000 2.881 231 T HA -0.077 4.273 4.350 0.000 0.000 0.270 231 T C 0.636 175.336 174.700 -0.001 0.000 1.068 231 T CA 1.482 63.583 62.100 0.002 0.000 1.131 231 T CB -0.358 68.511 68.868 0.002 0.000 0.871 231 T HN 0.689 nan 8.240 nan 0.000 0.479 232 T N 1.846 116.401 114.554 0.001 0.000 2.788 232 T HA 0.498 4.848 4.350 0.000 0.000 0.296 232 T C 1.260 175.955 174.700 -0.009 0.000 1.009 232 T CA -0.613 61.483 62.100 -0.006 0.000 0.949 232 T CB 1.771 70.635 68.868 -0.006 0.000 0.946 232 T HN -0.029 nan 8.240 nan 0.000 0.453 233 V N 3.134 123.037 119.914 -0.019 0.000 2.231 233 V HA -0.065 4.055 4.120 0.000 0.000 0.248 233 V C 1.932 178.005 176.094 -0.034 0.000 1.054 233 V CA 2.105 64.385 62.300 -0.032 0.000 1.015 233 V CB -0.904 30.887 31.823 -0.053 0.000 0.638 233 V HN 0.922 nan 8.190 nan 0.000 0.444 234 G N -1.305 107.475 108.800 -0.033 0.000 2.588 234 G HA2 0.293 4.253 3.960 0.000 0.000 0.281 234 G HA3 0.293 4.253 3.960 0.000 0.000 0.281 234 G C -0.320 174.565 174.900 -0.025 0.000 1.236 234 G CA -0.285 44.796 45.100 -0.032 0.000 0.969 234 G HN 0.222 nan 8.290 nan 0.000 0.504 235 Q N 0.075 119.861 119.800 -0.023 0.000 2.286 235 Q HA 0.061 4.401 4.340 0.000 0.000 0.290 235 Q C -0.427 175.579 176.000 0.009 0.000 1.049 235 Q CA 0.881 56.674 55.803 -0.016 0.000 0.923 235 Q CB 0.475 29.215 28.738 0.004 0.000 1.183 235 Q HN 0.656 nan 8.270 nan 0.000 0.383 236 E N 4.302 124.496 120.200 -0.010 0.000 2.347 236 E HA 0.285 4.635 4.350 0.000 0.000 0.285 236 E C -1.215 175.359 176.600 -0.043 0.000 0.925 236 E CA -0.539 55.856 56.400 -0.008 0.000 0.779 236 E CB 1.388 31.083 29.700 -0.009 0.000 1.233 236 E HN 0.738 nan 8.360 nan 0.000 0.414 237 I N 3.654 124.180 120.570 -0.074 0.000 2.779 237 I HA 0.235 4.405 4.170 0.000 0.000 0.285 237 I C -0.106 175.944 176.117 -0.111 0.000 1.134 237 I CA -0.170 61.048 61.300 -0.137 0.000 1.398 237 I CB 0.244 38.088 38.000 -0.260 0.000 1.404 237 I HN 0.745 nan 8.210 nan 0.000 0.587 238 c N 4.847 123.389 118.600 -0.097 0.000 2.971 238 c HA 0.651 5.221 4.570 0.000 0.000 0.310 238 c C -0.861 173.227 174.090 -0.003 0.000 1.285 238 c CA -0.905 55.398 56.329 -0.043 0.000 1.593 238 c CB 1.595 44.099 42.510 -0.011 0.000 2.076 238 c HN 0.656 nan 8.230 nan 0.000 0.472 239 E N 1.144 121.365 120.200 0.035 0.000 2.133 239 E HA 0.491 4.841 4.350 0.000 0.000 0.274 239 E C 1.052 177.700 176.600 0.079 0.000 0.930 239 E CA 0.839 57.300 56.400 0.102 0.000 0.770 239 E CB 1.324 31.069 29.700 0.075 0.000 1.104 239 E HN 1.365 nan 8.360 nan 0.000 0.403 240 G N 5.039 113.895 108.800 0.092 0.000 2.684 240 G HA2 -0.401 3.559 3.960 0.000 0.000 0.342 240 G HA3 -0.401 3.559 3.960 0.000 0.000 0.342 240 G C 0.683 175.606 174.900 0.038 0.000 1.316 240 G CA 0.715 45.846 45.100 0.051 0.000 0.994 240 G HN 0.594 nan 8.290 nan 0.000 0.541 241 D N 1.436 121.852 120.400 0.027 0.000 2.350 241 D HA 0.044 4.684 4.640 0.000 0.000 0.216 241 D C 2.383 178.694 176.300 0.018 0.000 0.968 241 D CA 1.280 55.291 54.000 0.019 0.000 0.894 241 D CB -0.765 40.044 40.800 0.015 0.000 0.909 241 D HN 0.574 nan 8.370 nan 0.000 0.520 242 G N -0.111 108.703 108.800 0.023 0.000 2.679 242 G HA2 -0.170 3.790 3.960 0.000 0.000 0.212 242 G HA3 -0.170 3.790 3.960 0.000 0.000 0.212 242 G C 1.718 176.629 174.900 0.019 0.000 1.137 242 G CA 0.145 45.258 45.100 0.021 0.000 0.787 242 G HN 0.295 nan 8.290 nan 0.000 0.534 243 c N -0.446 118.166 118.600 0.020 0.000 2.457 243 c HA 0.431 5.001 4.570 0.000 0.000 0.278 243 c C 2.107 176.202 174.090 0.008 0.000 1.309 243 c CA 0.558 56.898 56.329 0.017 0.000 1.735 243 c CB -1.073 41.453 42.510 0.028 0.000 1.992 243 c HN 0.866 nan 8.230 nan 0.000 0.493 244 G N -0.468 108.330 108.800 -0.004 0.000 2.642 244 G HA2 0.344 4.304 3.960 0.000 0.000 0.231 244 G HA3 0.344 4.304 3.960 0.000 0.000 0.231 244 G C 0.264 175.127 174.900 -0.063 0.000 1.338 244 G CA -0.301 44.776 45.100 -0.039 0.000 0.883 244 G HN 1.962 nan 8.290 nan 0.000 0.570 245 G N -3.464 105.262 108.800 -0.123 0.000 2.782 245 G HA2 0.167 4.127 3.960 0.000 0.000 0.228 245 G HA3 0.167 4.127 3.960 0.000 0.000 0.228 245 G C 1.007 175.761 174.900 -0.243 0.000 1.372 245 G CA 0.889 45.897 45.100 -0.153 0.000 0.862 245 G HN 2.088 nan 8.290 nan 0.000 0.547 246 T N -0.008 114.316 114.554 -0.383 0.000 2.833 246 T HA -0.109 4.241 4.350 0.000 0.000 0.269 246 T C 1.875 176.122 174.700 -0.755 0.000 1.054 246 T CA 2.630 64.348 62.100 -0.637 0.000 1.135 246 T CB -0.232 68.072 68.868 -0.939 0.000 0.869 246 T HN 0.479 nan 8.240 nan 0.000 0.466 247 Y N 1.397 121.498 120.300 -0.332 0.000 2.529 247 Y HA 0.338 4.888 4.550 0.000 0.000 0.290 247 Y C 1.248 177.080 175.900 -0.113 0.000 1.177 247 Y CA -0.397 57.557 58.100 -0.244 0.000 1.305 247 Y CB -0.040 38.304 38.460 -0.194 0.000 1.047 247 Y HN 0.041 nan 8.280 nan 0.000 0.522 248 S N -0.403 115.281 115.700 -0.026 0.000 2.648 248 S HA 0.154 4.624 4.470 0.000 0.000 0.305 248 S C 0.259 174.840 174.600 -0.031 0.000 1.094 248 S CA -0.801 57.393 58.200 -0.011 0.000 0.983 248 S CB 1.345 64.537 63.200 -0.013 0.000 1.101 248 S HN 0.143 nan 8.310 nan 0.000 0.514 249 D N 1.242 121.635 120.400 -0.011 0.000 2.123 249 D HA -0.031 4.609 4.640 0.000 0.000 0.200 249 D C 0.434 176.718 176.300 -0.025 0.000 0.976 249 D CA 1.144 55.139 54.000 -0.009 0.000 0.831 249 D CB -0.146 40.657 40.800 0.005 0.000 0.974 249 D HN 0.299 nan 8.370 nan 0.000 0.469 250 N N 0.636 119.319 118.700 -0.028 0.000 2.527 250 N HA 0.069 4.809 4.740 0.000 0.000 0.236 250 N C 0.732 176.183 175.510 -0.098 0.000 0.999 250 N CA -0.186 52.843 53.050 -0.034 0.000 0.935 250 N CB 0.877 39.367 38.487 0.005 0.000 1.132 250 N HN -0.103 nan 8.380 nan 0.000 0.511 251 R N 2.795 123.163 120.500 -0.219 0.000 2.105 251 R HA -0.123 4.217 4.340 0.000 0.000 0.239 251 R C 0.124 176.131 176.300 -0.487 0.000 1.135 251 R CA 1.672 57.508 56.100 -0.441 0.000 0.967 251 R CB 0.045 29.910 30.300 -0.725 0.000 0.861 251 R HN 0.564 nan 8.270 nan 0.000 0.442 252 Y N -1.307 118.998 120.300 0.009 0.000 2.571 252 Y HA 0.328 4.878 4.550 0.000 0.000 0.275 252 Y C 1.602 177.509 175.900 0.013 0.000 1.179 252 Y CA 0.020 58.129 58.100 0.014 0.000 1.242 252 Y CB 0.648 39.118 38.460 0.017 0.000 1.126 252 Y HN 0.140 nan 8.280 nan 0.000 0.524 253 G N -0.377 108.474 108.800 0.085 0.000 2.985 253 G HA2 0.228 4.188 3.960 0.000 0.000 0.209 253 G HA3 0.228 4.188 3.960 0.000 0.000 0.209 253 G C 0.936 175.865 174.900 0.049 0.000 1.165 253 G CA 0.448 45.588 45.100 0.066 0.000 0.776 253 G HN 0.464 nan 8.290 nan 0.000 0.541 254 G N -0.350 108.478 108.800 0.046 0.000 2.606 254 G HA2 0.383 4.343 3.960 0.000 0.000 0.262 254 G HA3 0.383 4.343 3.960 0.000 0.000 0.262 254 G C 1.096 176.021 174.900 0.042 0.000 1.394 254 G CA 0.662 45.783 45.100 0.035 0.000 1.044 254 G HN 0.201 nan 8.290 nan 0.000 0.553 255 T N -3.768 110.804 114.554 0.031 0.000 3.060 255 T HA 0.198 4.548 4.350 0.000 0.000 0.249 255 T C 0.594 175.317 174.700 0.038 0.000 1.079 255 T CA -0.136 61.982 62.100 0.028 0.000 1.013 255 T CB -0.472 68.405 68.868 0.015 0.000 0.975 255 T HN 0.298 nan 8.240 nan 0.000 0.518 256 c N 1.881 120.511 118.600 0.049 0.000 2.562 256 c HA 0.688 5.258 4.570 0.000 0.000 0.332 256 c C -0.183 173.973 174.090 0.110 0.000 1.201 256 c CA -0.997 55.374 56.329 0.071 0.000 1.803 256 c CB 1.455 43.997 42.510 0.052 0.000 2.328 256 c HN 0.556 nan 8.230 nan 0.000 0.500 257 D N 1.855 122.349 120.400 0.157 0.000 2.396 257 D HA 0.279 4.919 4.640 0.000 0.000 0.225 257 D C -1.263 175.216 176.300 0.298 0.000 1.121 257 D CA -1.828 52.303 54.000 0.219 0.000 0.853 257 D CB 1.037 41.963 40.800 0.209 0.000 1.043 257 D HN 0.249 nan 8.370 nan 0.000 0.500 258 P HA -0.018 nan 4.420 nan 0.000 0.229 258 P C 0.047 177.472 177.300 0.208 0.000 1.160 258 P CA 0.582 63.761 63.100 0.130 0.000 0.777 258 P CB 0.782 32.456 31.700 -0.043 0.000 0.814 259 D N -0.359 120.189 120.400 0.245 0.000 2.414 259 D HA 0.218 4.858 4.640 0.000 0.000 0.237 259 D C 1.289 177.551 176.300 -0.063 0.000 0.975 259 D CA 1.483 55.569 54.000 0.143 0.000 0.917 259 D CB -0.576 40.330 40.800 0.177 0.000 1.061 259 D HN 0.159 nan 8.370 nan 0.000 0.480 260 G N -0.243 108.467 108.800 -0.150 0.000 2.795 260 G HA2 -0.236 3.724 3.960 0.000 0.000 0.664 260 G HA3 -0.236 3.724 3.960 0.000 0.000 0.664 260 G C -0.163 174.517 174.900 -0.367 0.000 1.381 260 G CA -0.434 44.403 45.100 -0.438 0.000 0.853 260 G HN 0.514 nan 8.290 nan 0.000 0.545 261 c N 2.653 120.864 118.600 -0.650 0.000 2.116 261 c HA 0.561 5.131 4.570 0.000 0.000 0.367 261 c C 0.651 174.597 174.090 -0.239 0.000 1.039 261 c CA -0.440 55.437 56.329 -0.753 0.000 1.465 261 c CB -2.068 39.564 42.510 -1.462 0.000 1.783 261 c HN 0.818 nan 8.230 nan 0.000 0.470 262 D N 3.102 123.457 120.400 -0.075 0.000 2.304 262 D HA 0.110 4.750 4.640 0.000 0.000 0.247 262 D C -0.577 175.876 176.300 0.255 0.000 1.089 262 D CA -0.230 53.828 54.000 0.097 0.000 0.910 262 D CB 1.034 41.903 40.800 0.114 0.000 1.199 262 D HN 0.698 nan 8.370 nan 0.000 0.426 263 W N 2.978 124.312 121.300 0.056 0.000 2.521 263 W HA 0.254 4.914 4.660 0.000 0.000 0.310 263 W C -1.576 174.969 176.519 0.042 0.000 1.000 263 W CA -0.821 56.532 57.345 0.013 0.000 1.353 263 W CB 0.866 30.227 29.460 -0.164 0.000 1.276 263 W HN 0.394 nan 8.180 nan 0.000 0.417 264 N N 7.330 126.165 118.700 0.226 0.000 2.483 264 N HA 0.351 5.091 4.740 0.000 0.000 0.267 264 N C -1.964 173.664 175.510 0.196 0.000 0.998 264 N CA -2.068 51.109 53.050 0.211 0.000 0.918 264 N CB 2.568 41.136 38.487 0.136 0.000 1.215 264 N HN -0.004 nan 8.380 nan 0.000 0.500 265 P HA -0.160 nan 4.420 nan 0.000 0.216 265 P C 0.906 178.333 177.300 0.212 0.000 1.157 265 P CA 1.236 64.491 63.100 0.259 0.000 0.880 265 P CB 0.040 31.924 31.700 0.306 0.000 0.791 266 Y N 0.417 120.796 120.300 0.132 0.000 2.145 266 Y HA -0.192 4.358 4.550 0.000 0.000 0.286 266 Y C 2.706 178.647 175.900 0.067 0.000 1.145 266 Y CA 1.649 59.815 58.100 0.110 0.000 1.148 266 Y CB -0.558 37.957 38.460 0.092 0.000 0.981 266 Y HN -0.268 nan 8.280 nan 0.000 0.507 267 R N -0.001 120.679 120.500 0.300 0.000 2.120 267 R HA -0.145 4.195 4.340 0.000 0.000 0.234 267 R C 1.874 178.262 176.300 0.145 0.000 1.123 267 R CA 1.588 57.796 56.100 0.180 0.000 0.975 267 R CB -0.408 29.966 30.300 0.124 0.000 0.866 267 R HN 0.435 nan 8.270 nan 0.000 0.446 268 L N -1.171 120.116 121.223 0.107 0.000 2.554 268 L HA 0.133 4.473 4.340 0.000 0.000 0.226 268 L C 1.364 178.265 176.870 0.051 0.000 1.137 268 L CA 0.760 55.639 54.840 0.066 0.000 0.863 268 L CB 0.423 42.404 42.059 -0.129 0.000 0.985 268 L HN 0.642 nan 8.230 nan 0.000 0.451 269 G N -0.748 108.066 108.800 0.023 0.000 2.336 269 G HA2 -0.233 3.727 3.960 0.000 0.000 0.194 269 G HA3 -0.233 3.727 3.960 0.000 0.000 0.194 269 G C 0.202 175.065 174.900 -0.061 0.000 0.999 269 G CA -0.432 44.656 45.100 -0.020 0.000 0.669 269 G HN 0.218 nan 8.290 nan 0.000 0.482 270 N N 2.085 120.769 118.700 -0.026 0.000 2.602 270 N HA 0.352 5.092 4.740 0.000 0.000 0.238 270 N C 1.507 176.996 175.510 -0.036 0.000 1.084 270 N CA 0.715 53.766 53.050 0.001 0.000 0.952 270 N CB 0.883 39.411 38.487 0.068 0.000 1.244 270 N HN 0.387 nan 8.380 nan 0.000 0.512 271 T N -1.385 113.049 114.554 -0.200 0.000 3.129 271 T HA 0.105 4.455 4.350 0.000 0.000 0.251 271 T C 0.958 175.689 174.700 0.051 0.000 1.117 271 T CA 0.145 62.023 62.100 -0.369 0.000 1.034 271 T CB 0.065 68.552 68.868 -0.634 0.000 0.968 271 T HN 0.166 nan 8.240 nan 0.000 0.526 272 S N -0.284 115.472 115.700 0.094 0.000 2.559 272 S HA 0.329 4.799 4.470 0.000 0.000 0.226 272 S C 0.734 175.498 174.600 0.275 0.000 1.000 272 S CA -0.690 57.551 58.200 0.068 0.000 0.948 272 S CB -0.229 62.935 63.200 -0.060 0.000 0.870 272 S HN 0.512 nan 8.310 nan 0.000 0.497 273 F N 1.608 121.672 119.950 0.190 0.000 2.149 273 F HA 0.238 4.765 4.527 0.000 0.000 0.294 273 F C 0.368 176.287 175.800 0.199 0.000 1.095 273 F CA 0.550 58.629 58.000 0.131 0.000 1.276 273 F CB 0.123 39.168 39.000 0.075 0.000 1.023 273 F HN 0.206 nan 8.300 nan 0.000 0.480 274 Y N 0.737 121.026 120.300 -0.018 0.000 2.326 274 Y HA 0.575 5.125 4.550 0.000 0.000 0.329 274 Y C -0.256 175.327 175.900 -0.528 0.000 0.973 274 Y CA -0.344 57.574 58.100 -0.304 0.000 1.162 274 Y CB 1.063 39.436 38.460 -0.145 0.000 1.147 274 Y HN 0.198 nan 8.280 nan 0.000 0.456 275 G N 5.491 113.529 108.800 -1.270 0.000 2.466 275 G HA2 0.296 4.256 3.960 0.000 0.000 0.291 275 G HA3 0.296 4.256 3.960 0.000 0.000 0.291 275 G C -3.534 170.577 174.900 -1.315 0.000 1.460 275 G CA -1.349 42.547 45.100 -2.006 0.000 0.791 275 G HN 0.285 nan 8.290 nan 0.000 0.505 276 P HA 0.510 nan 4.420 nan 0.000 0.280 276 P C 0.391 177.681 177.300 -0.017 0.000 1.300 276 P CA 0.732 63.641 63.100 -0.318 0.000 0.785 276 P CB 0.982 32.544 31.700 -0.230 0.000 0.874 277 G N 2.591 111.411 108.800 0.033 0.000 2.375 277 G HA2 -0.037 3.923 3.960 0.000 0.000 0.663 277 G HA3 -0.037 3.923 3.960 0.000 0.000 0.663 277 G C 0.546 175.528 174.900 0.138 0.000 1.391 277 G CA -0.093 45.077 45.100 0.116 0.000 0.949 277 G HN 0.346 nan 8.290 nan 0.000 0.646 278 S N -0.934 114.801 115.700 0.058 0.000 2.595 278 S HA 0.028 4.499 4.470 0.000 0.000 0.235 278 S C 2.200 176.797 174.600 -0.005 0.000 0.974 278 S CA 1.581 59.796 58.200 0.025 0.000 0.942 278 S CB -0.103 63.102 63.200 0.008 0.000 0.766 278 S HN 2.042 nan 8.310 nan 0.000 0.536 279 S N -0.099 115.581 115.700 -0.032 0.000 2.603 279 S HA 0.307 4.777 4.470 0.000 0.000 0.220 279 S C 0.017 174.390 174.600 -0.378 0.000 0.967 279 S CA -0.627 57.445 58.200 -0.214 0.000 0.920 279 S CB -0.555 62.457 63.200 -0.313 0.000 0.773 279 S HN 0.404 nan 8.310 nan 0.000 0.529 280 F N 1.140 121.027 119.950 -0.105 0.000 2.507 280 F HA 0.462 4.989 4.527 0.000 0.000 0.327 280 F C 1.814 177.479 175.800 -0.226 0.000 1.068 280 F CA -0.925 56.984 58.000 -0.152 0.000 0.965 280 F CB 1.111 39.996 39.000 -0.191 0.000 1.192 280 F HN -0.147 nan 8.300 nan 0.000 0.476 281 T N 1.299 115.778 114.554 -0.125 0.000 2.684 281 T HA -0.076 4.274 4.350 0.000 0.000 0.267 281 T C 0.669 175.032 174.700 -0.562 0.000 1.036 281 T CA 1.185 63.053 62.100 -0.387 0.000 1.148 281 T CB -0.183 68.400 68.868 -0.475 0.000 0.863 281 T HN 0.207 nan 8.240 nan 0.000 0.436 282 L N 2.149 122.996 121.223 -0.627 0.000 2.298 282 L HA 0.388 4.728 4.340 0.000 0.000 0.284 282 L C -0.600 176.064 176.870 -0.345 0.000 1.013 282 L CA -0.859 53.680 54.840 -0.502 0.000 0.824 282 L CB 1.332 43.000 42.059 -0.651 0.000 1.221 282 L HN 0.017 nan 8.230 nan 0.000 0.418 283 D N 2.024 122.299 120.400 -0.209 0.000 2.365 283 D HA 0.038 4.679 4.640 0.000 0.000 0.237 283 D C 1.303 177.460 176.300 -0.237 0.000 1.190 283 D CA -0.229 53.664 54.000 -0.178 0.000 0.867 283 D CB 1.406 42.162 40.800 -0.074 0.000 1.050 283 D HN 0.605 nan 8.370 nan 0.000 0.491 284 T N -0.401 113.921 114.554 -0.387 0.000 3.163 284 T HA -0.122 4.228 4.350 0.000 0.000 0.260 284 T C 1.471 176.048 174.700 -0.206 0.000 1.156 284 T CA 1.011 62.889 62.100 -0.369 0.000 1.072 284 T CB -0.428 68.075 68.868 -0.607 0.000 0.937 284 T HN 0.382 nan 8.240 nan 0.000 0.528 285 T N -1.994 112.467 114.554 -0.155 0.000 3.107 285 T HA 0.314 4.664 4.350 0.000 0.000 0.249 285 T C 0.448 175.109 174.700 -0.065 0.000 1.096 285 T CA -0.325 61.717 62.100 -0.096 0.000 1.012 285 T CB -0.049 68.775 68.868 -0.073 0.000 0.977 285 T HN 0.363 nan 8.240 nan 0.000 0.527 286 K N 0.775 121.135 120.400 -0.066 0.000 2.340 286 K HA 0.499 4.819 4.320 0.000 0.000 0.244 286 K C -0.643 175.939 176.600 -0.031 0.000 0.973 286 K CA -0.964 55.301 56.287 -0.037 0.000 0.828 286 K CB 2.318 34.803 32.500 -0.025 0.000 1.226 286 K HN 0.012 nan 8.250 nan 0.000 0.437 287 K N 2.473 122.864 120.400 -0.015 0.000 2.355 287 K HA 0.243 4.563 4.320 0.000 0.000 0.270 287 K C -0.687 175.911 176.600 -0.002 0.000 1.003 287 K CA -0.190 56.092 56.287 -0.009 0.000 0.957 287 K CB 0.330 32.827 32.500 -0.005 0.000 0.939 287 K HN 0.537 nan 8.250 nan 0.000 0.482 288 L N -0.714 120.502 121.223 -0.011 0.000 2.415 288 L HA 0.585 4.925 4.340 0.000 0.000 0.256 288 L C -0.966 175.851 176.870 -0.088 0.000 1.010 288 L CA -0.999 53.841 54.840 0.001 0.000 0.826 288 L CB 2.235 44.330 42.059 0.060 0.000 1.405 288 L HN 0.388 nan 8.230 nan 0.000 0.410 289 T N 1.284 115.796 114.554 -0.069 0.000 2.794 289 T HA 0.639 4.989 4.350 0.000 0.000 0.280 289 T C -0.428 174.110 174.700 -0.271 0.000 0.987 289 T CA -0.412 61.568 62.100 -0.199 0.000 0.993 289 T CB 1.734 70.544 68.868 -0.097 0.000 0.939 289 T HN 0.441 nan 8.240 nan 0.000 0.449 290 V N 3.983 123.521 119.914 -0.626 0.000 2.409 290 V HA 0.489 4.609 4.120 0.000 0.000 0.291 290 V C -0.327 175.406 176.094 -0.601 0.000 1.020 290 V CA -0.800 61.098 62.300 -0.670 0.000 0.848 290 V CB 1.648 32.889 31.823 -0.969 0.000 0.990 290 V HN 0.707 nan 8.190 nan 0.000 0.430 291 V N 3.727 123.257 119.914 -0.640 0.000 2.448 291 V HA 0.583 4.703 4.120 0.000 0.000 0.295 291 V C 0.077 175.905 176.094 -0.444 0.000 1.025 291 V CA -0.293 61.649 62.300 -0.597 0.000 0.859 291 V CB 1.996 33.125 31.823 -1.156 0.000 0.988 291 V HN 0.927 nan 8.190 nan 0.000 0.431 292 T N 5.079 119.549 114.554 -0.141 0.000 2.809 292 T HA 0.508 4.858 4.350 0.000 0.000 0.284 292 T C -0.579 174.019 174.700 -0.169 0.000 0.992 292 T CA -0.583 61.423 62.100 -0.157 0.000 0.957 292 T CB 1.269 70.141 68.868 0.006 0.000 0.942 292 T HN 0.686 nan 8.240 nan 0.000 0.439 293 Q N 2.066 121.682 119.800 -0.307 0.000 2.322 293 Q HA 0.491 4.831 4.340 0.000 0.000 0.265 293 Q C -1.170 174.601 176.000 -0.382 0.000 0.985 293 Q CA -0.631 55.061 55.803 -0.184 0.000 0.849 293 Q CB 1.622 30.329 28.738 -0.050 0.000 1.274 293 Q HN 0.587 nan 8.270 nan 0.000 0.449 294 F N 2.238 122.234 119.950 0.078 0.000 2.291 294 F HA 0.173 4.700 4.527 0.000 0.000 0.368 294 F C 0.583 176.423 175.800 0.067 0.000 1.085 294 F CA -0.922 57.127 58.000 0.083 0.000 1.165 294 F CB 0.623 39.677 39.000 0.090 0.000 1.429 294 F HN 0.454 nan 8.300 nan 0.000 0.503 295 E N -0.768 119.521 120.200 0.149 0.000 2.373 295 E HA 0.150 4.500 4.350 0.000 0.000 0.263 295 E C 0.929 177.606 176.600 0.128 0.000 1.073 295 E CA -0.049 56.420 56.400 0.115 0.000 0.894 295 E CB 0.912 30.654 29.700 0.071 0.000 1.008 295 E HN 0.575 nan 8.360 nan 0.000 0.420 296 T N -0.884 113.728 114.554 0.097 0.000 2.946 296 T HA -0.224 4.126 4.350 0.000 0.000 0.271 296 T C 1.782 176.533 174.700 0.084 0.000 1.104 296 T CA 1.215 63.366 62.100 0.085 0.000 1.114 296 T CB -0.516 68.389 68.868 0.061 0.000 0.867 296 T HN 0.530 nan 8.240 nan 0.000 0.513 297 S N 0.736 116.488 115.700 0.086 0.000 2.481 297 S HA 0.335 4.805 4.470 0.000 0.000 0.231 297 S C 2.040 176.706 174.600 0.110 0.000 0.996 297 S CA 0.669 58.921 58.200 0.086 0.000 0.942 297 S CB -0.717 62.531 63.200 0.080 0.000 0.768 297 S HN 1.257 nan 8.310 nan 0.000 0.520 298 G N 0.364 109.247 108.800 0.138 0.000 2.201 298 G HA2 -0.001 3.959 3.960 0.000 0.000 0.212 298 G HA3 -0.001 3.959 3.960 0.000 0.000 0.212 298 G C 0.228 175.255 174.900 0.211 0.000 0.994 298 G CA -0.082 45.130 45.100 0.187 0.000 0.644 298 G HN 1.185 nan 8.290 nan 0.000 0.508 299 A N -0.104 122.809 122.820 0.154 0.000 2.287 299 A HA 0.815 5.135 4.320 0.000 0.000 0.273 299 A C 0.161 177.785 177.584 0.067 0.000 1.091 299 A CA 0.005 52.114 52.037 0.119 0.000 0.817 299 A CB 0.465 19.520 19.000 0.091 0.000 1.069 299 A HN 0.814 nan 8.150 nan 0.000 0.492 300 I N 1.453 122.014 120.570 -0.014 0.000 2.465 300 I HA 0.312 4.482 4.170 0.000 0.000 0.291 300 I C -0.534 175.448 176.117 -0.224 0.000 1.014 300 I CA -0.628 60.568 61.300 -0.174 0.000 1.093 300 I CB 1.913 39.791 38.000 -0.203 0.000 1.267 300 I HN 0.582 nan 8.210 nan 0.000 0.431 301 N N 4.482 123.029 118.700 -0.255 0.000 2.335 301 N HA 0.653 5.393 4.740 0.000 0.000 0.304 301 N C -1.039 174.317 175.510 -0.257 0.000 1.135 301 N CA -0.802 52.116 53.050 -0.219 0.000 0.817 301 N CB 2.687 41.111 38.487 -0.106 0.000 1.294 301 N HN 0.472 nan 8.380 nan 0.000 0.497 302 R N 0.945 121.299 120.500 -0.242 0.000 2.584 302 R HA 0.413 4.753 4.340 0.000 0.000 0.276 302 R C -1.957 174.234 176.300 -0.182 0.000 1.046 302 R CA -0.677 55.243 56.100 -0.299 0.000 0.906 302 R CB 0.516 30.580 30.300 -0.393 0.000 1.215 302 R HN 0.607 nan 8.270 nan 0.000 0.449 303 Y N 0.873 120.970 120.300 -0.337 0.000 2.588 303 Y HA 0.750 5.300 4.550 0.000 0.000 0.343 303 Y C -1.802 173.918 175.900 -0.300 0.000 1.065 303 Y CA -1.311 56.684 58.100 -0.176 0.000 1.038 303 Y CB 1.270 39.708 38.460 -0.037 0.000 1.297 303 Y HN 0.478 nan 8.280 nan 0.000 0.467 304 Y N 0.447 120.972 120.300 0.375 0.000 2.570 304 Y HA 0.789 5.339 4.550 0.000 0.000 0.345 304 Y C -0.955 175.153 175.900 0.347 0.000 1.014 304 Y CA -1.600 56.662 58.100 0.269 0.000 1.063 304 Y CB 2.332 41.009 38.460 0.362 0.000 1.272 304 Y HN 0.576 nan 8.280 nan 0.000 0.477 305 V N 1.622 121.759 119.914 0.372 0.000 2.686 305 V HA 0.512 4.632 4.120 0.000 0.000 0.306 305 V C -1.121 175.100 176.094 0.211 0.000 1.065 305 V CA -0.875 61.581 62.300 0.260 0.000 0.894 305 V CB 1.857 33.781 31.823 0.168 0.000 1.004 305 V HN 0.778 nan 8.190 nan 0.000 0.424 306 Q N 3.292 123.223 119.800 0.218 0.000 2.263 306 Q HA 0.427 4.767 4.340 0.000 0.000 0.262 306 Q C -0.495 175.582 176.000 0.128 0.000 0.984 306 Q CA -0.546 55.355 55.803 0.165 0.000 0.813 306 Q CB 1.325 30.175 28.738 0.186 0.000 1.299 306 Q HN 0.772 nan 8.270 nan 0.000 0.428 307 N N 2.656 121.402 118.700 0.076 0.000 2.740 307 N HA -0.233 4.507 4.740 0.000 0.000 0.248 307 N C 0.503 176.036 175.510 0.039 0.000 1.062 307 N CA 1.726 54.808 53.050 0.054 0.000 0.704 307 N CB -1.399 37.123 38.487 0.059 0.000 0.968 307 N HN 1.099 nan 8.380 nan 0.000 0.547 308 G N -3.175 105.643 108.800 0.030 0.000 2.212 308 G HA2 -0.338 3.622 3.960 0.000 0.000 0.266 308 G HA3 -0.338 3.622 3.960 0.000 0.000 0.266 308 G C 0.081 174.960 174.900 -0.035 0.000 0.978 308 G CA 0.491 45.594 45.100 0.004 0.000 0.632 308 G HN 0.570 nan 8.290 nan 0.000 0.537 309 V N 1.447 121.328 119.914 -0.054 0.000 2.481 309 V HA 0.639 4.759 4.120 0.000 0.000 0.286 309 V C 0.606 176.489 176.094 -0.351 0.000 1.042 309 V CA -0.039 62.127 62.300 -0.224 0.000 0.928 309 V CB 1.696 33.361 31.823 -0.263 0.000 0.986 309 V HN 0.257 nan 8.190 nan 0.000 0.462 310 T N 5.341 119.641 114.554 -0.424 0.000 2.829 310 T HA 0.690 5.040 4.350 0.000 0.000 0.282 310 T C -0.825 173.588 174.700 -0.478 0.000 0.990 310 T CA 0.032 61.964 62.100 -0.280 0.000 1.028 310 T CB 0.498 69.266 68.868 -0.168 0.000 0.951 310 T HN 0.348 nan 8.240 nan 0.000 0.460 311 F N 1.748 121.863 119.950 0.273 0.000 2.536 311 F HA 0.445 4.972 4.527 0.000 0.000 0.322 311 F C 0.259 176.295 175.800 0.394 0.000 1.144 311 F CA -1.205 56.992 58.000 0.329 0.000 0.924 311 F CB 1.895 41.173 39.000 0.462 0.000 1.181 311 F HN 0.352 nan 8.300 nan 0.000 0.438 312 Q N 1.584 121.616 119.800 0.387 0.000 2.368 312 Q HA 0.228 4.568 4.340 0.000 0.000 0.237 312 Q C -0.227 175.929 176.000 0.261 0.000 0.987 312 Q CA -0.418 55.547 55.803 0.270 0.000 0.896 312 Q CB 0.824 29.632 28.738 0.117 0.000 1.241 312 Q HN 0.575 nan 8.270 nan 0.000 0.485 313 Q N 2.877 122.760 119.800 0.139 0.000 2.283 313 Q HA 0.104 4.444 4.340 0.000 0.000 0.301 313 Q C -2.234 173.718 176.000 -0.080 0.000 1.063 313 Q CA -0.669 55.144 55.803 0.016 0.000 0.952 313 Q CB 0.398 28.971 28.738 -0.274 0.000 1.166 313 Q HN 0.378 nan 8.270 nan 0.000 0.381 314 P HA -0.016 nan 4.420 nan 0.000 0.267 314 P C -0.990 176.365 177.300 0.091 0.000 1.200 314 P CA -0.027 62.981 63.100 -0.152 0.000 0.772 314 P CB 0.560 32.048 31.700 -0.353 0.000 0.855 315 N N 0.454 119.207 118.700 0.089 0.000 2.454 315 N HA 0.352 5.092 4.740 0.000 0.000 0.254 315 N C -0.428 175.181 175.510 0.164 0.000 1.228 315 N CA 0.483 53.617 53.050 0.141 0.000 0.900 315 N CB 0.213 38.740 38.487 0.066 0.000 1.089 315 N HN 0.395 nan 8.380 nan 0.000 0.449 316 A N 1.829 124.778 122.820 0.216 0.000 2.401 316 A HA 0.597 4.917 4.320 0.000 0.000 0.310 316 A C -1.057 176.594 177.584 0.112 0.000 1.075 316 A CA -0.677 51.434 52.037 0.124 0.000 0.746 316 A CB 1.075 20.061 19.000 -0.024 0.000 1.277 316 A HN 0.692 nan 8.150 nan 0.000 0.425 317 E N 0.509 120.750 120.200 0.069 0.000 2.220 317 E HA 0.515 4.865 4.350 0.000 0.000 0.256 317 E C -1.667 174.968 176.600 0.059 0.000 0.881 317 E CA -0.294 56.137 56.400 0.051 0.000 0.766 317 E CB 2.154 31.863 29.700 0.014 0.000 1.187 317 E HN 0.363 nan 8.360 nan 0.000 0.419 318 L N 3.298 124.583 121.223 0.103 0.000 2.471 318 L HA 0.594 4.934 4.340 0.000 0.000 0.263 318 L C 0.406 177.270 176.870 -0.009 0.000 0.985 318 L CA 0.536 55.369 54.840 -0.012 0.000 0.868 318 L CB 0.844 42.818 42.059 -0.143 0.000 1.203 318 L HN 0.671 nan 8.230 nan 0.000 0.429 319 G N 3.191 111.975 108.800 -0.026 0.000 2.536 319 G HA2 -0.346 3.614 3.960 0.000 0.000 0.280 319 G HA3 -0.346 3.614 3.960 0.000 0.000 0.280 319 G C 0.609 175.517 174.900 0.013 0.000 1.152 319 G CA 0.447 45.535 45.100 -0.020 0.000 0.970 319 G HN 1.333 nan 8.290 nan 0.000 0.549 320 S N -0.478 115.237 115.700 0.026 0.000 2.671 320 S HA 0.416 4.886 4.470 0.000 0.000 0.220 320 S C 0.409 175.047 174.600 0.064 0.000 0.951 320 S CA 0.878 59.097 58.200 0.031 0.000 0.932 320 S CB 0.102 63.317 63.200 0.025 0.000 0.777 320 S HN 1.195 nan 8.310 nan 0.000 0.508 321 Y N 1.881 122.168 120.300 -0.021 0.000 2.323 321 Y HA 0.623 5.173 4.550 0.000 0.000 0.331 321 Y C -0.285 175.632 175.900 0.029 0.000 1.092 321 Y CA -0.649 57.459 58.100 0.013 0.000 1.150 321 Y CB 1.507 39.978 38.460 0.017 0.000 1.200 321 Y HN 0.134 nan 8.280 nan 0.000 0.472 322 S N 3.940 119.093 115.700 -0.911 0.000 2.614 322 S HA 0.821 5.291 4.470 0.000 0.000 0.275 322 S C -0.675 173.452 174.600 -0.789 0.000 1.161 322 S CA 0.253 58.081 58.200 -0.621 0.000 0.969 322 S CB 0.687 63.733 63.200 -0.258 0.000 1.059 322 S HN 1.488 nan 8.310 nan 0.000 0.482 323 G N 3.220 111.750 108.800 -0.450 0.000 2.343 323 G HA2 0.214 4.174 3.960 0.000 0.000 0.289 323 G HA3 0.214 4.174 3.960 0.000 0.000 0.289 323 G C -1.054 173.993 174.900 0.245 0.000 1.295 323 G CA -0.073 44.952 45.100 -0.125 0.000 0.869 323 G HN 0.932 nan 8.290 nan 0.000 0.522 324 N N -0.825 118.006 118.700 0.217 0.000 2.184 324 N HA 0.201 4.941 4.740 0.000 0.000 0.234 324 N C -0.089 175.300 175.510 -0.201 0.000 1.282 324 N CA 0.183 53.306 53.050 0.121 0.000 0.877 324 N CB 1.219 39.716 38.487 0.017 0.000 1.184 324 N HN 0.744 nan 8.380 nan 0.000 0.510 325 E N 0.967 121.188 120.200 0.035 0.000 2.166 325 E HA 0.265 4.615 4.350 0.000 0.000 0.275 325 E C -1.109 175.495 176.600 0.007 0.000 0.941 325 E CA -0.842 55.517 56.400 -0.067 0.000 0.784 325 E CB 1.262 30.994 29.700 0.054 0.000 1.115 325 E HN 0.237 nan 8.360 nan 0.000 0.399 326 L N 5.798 126.917 121.223 -0.174 0.000 2.363 326 L HA 0.247 4.587 4.340 0.000 0.000 0.286 326 L C -1.009 175.917 176.870 0.095 0.000 1.106 326 L CA -0.123 54.708 54.840 -0.016 0.000 0.859 326 L CB -0.382 41.622 42.059 -0.091 0.000 1.223 326 L HN 0.624 nan 8.230 nan 0.000 0.446 327 N N 1.023 119.827 118.700 0.174 0.000 3.102 327 N HA 0.253 4.993 4.740 0.000 0.000 0.299 327 N C 0.091 175.701 175.510 0.166 0.000 1.482 327 N CA -0.814 52.338 53.050 0.171 0.000 0.785 327 N CB 0.410 39.004 38.487 0.179 0.000 1.680 327 N HN 0.208 nan 8.380 nan 0.000 0.594 328 D N -0.570 119.925 120.400 0.159 0.000 2.149 328 D HA -0.143 4.497 4.640 0.000 0.000 0.198 328 D C 0.192 176.542 176.300 0.083 0.000 0.990 328 D CA 1.423 55.507 54.000 0.139 0.000 0.839 328 D CB -0.039 40.836 40.800 0.125 0.000 0.948 328 D HN 0.506 nan 8.370 nan 0.000 0.460 329 D N -0.167 120.297 120.400 0.107 0.000 2.097 329 D HA -0.147 4.493 4.640 0.000 0.000 0.197 329 D C 1.860 178.109 176.300 -0.085 0.000 0.984 329 D CA 0.589 54.651 54.000 0.104 0.000 0.826 329 D CB -0.479 40.491 40.800 0.283 0.000 0.973 329 D HN 0.285 nan 8.370 nan 0.000 0.460 330 Y N 1.164 121.201 120.300 -0.437 0.000 2.145 330 Y HA -0.257 4.293 4.550 0.000 0.000 0.286 330 Y C 2.300 177.912 175.900 -0.481 0.000 1.145 330 Y CA 1.267 58.822 58.100 -0.907 0.000 1.148 330 Y CB -0.584 37.348 38.460 -0.879 0.000 0.981 330 Y HN 0.005 nan 8.280 nan 0.000 0.507 331 c N -0.093 118.239 118.600 -0.447 0.000 2.422 331 c HA -0.156 4.414 4.570 0.000 0.000 0.279 331 c C 2.606 176.482 174.090 -0.358 0.000 1.305 331 c CA 1.691 57.725 56.329 -0.491 0.000 1.757 331 c CB -1.490 40.855 42.510 -0.274 0.000 1.962 331 c HN 0.663 nan 8.230 nan 0.000 0.499 332 T N 1.056 115.478 114.554 -0.220 0.000 2.812 332 T HA -0.025 4.325 4.350 0.000 0.000 0.264 332 T C 2.194 176.761 174.700 -0.222 0.000 1.042 332 T CA 1.469 63.484 62.100 -0.141 0.000 1.140 332 T CB -0.336 68.498 68.868 -0.056 0.000 0.870 332 T HN 0.623 nan 8.240 nan 0.000 0.445 333 A N 1.486 124.125 122.820 -0.302 0.000 1.902 333 A HA -0.128 4.192 4.320 0.000 0.000 0.217 333 A C 2.200 179.495 177.584 -0.482 0.000 1.181 333 A CA 1.899 53.745 52.037 -0.317 0.000 0.623 333 A CB -0.612 18.231 19.000 -0.261 0.000 0.818 333 A HN 0.615 nan 8.150 nan 0.000 0.443 334 E N -0.012 119.745 120.200 -0.739 0.000 2.058 334 E HA -0.241 4.109 4.350 0.000 0.000 0.194 334 E C 1.881 178.191 176.600 -0.483 0.000 0.997 334 E CA 1.450 57.343 56.400 -0.845 0.000 0.801 334 E CB -0.205 28.904 29.700 -0.986 0.000 0.746 334 E HN 0.723 nan 8.360 nan 0.000 0.450 335 E N -0.106 119.896 120.200 -0.329 0.000 2.160 335 E HA -0.204 4.146 4.350 0.000 0.000 0.195 335 E C 1.952 178.475 176.600 -0.128 0.000 0.991 335 E CA 0.807 57.107 56.400 -0.167 0.000 0.810 335 E CB -0.083 29.550 29.700 -0.111 0.000 0.742 335 E HN 0.376 nan 8.360 nan 0.000 0.466 336 A N 1.397 124.119 122.820 -0.162 0.000 1.872 336 A HA -0.160 4.160 4.320 0.000 0.000 0.214 336 A C 1.990 179.519 177.584 -0.092 0.000 1.187 336 A CA 1.046 53.017 52.037 -0.111 0.000 0.614 336 A CB -0.091 18.843 19.000 -0.109 0.000 0.826 336 A HN 0.035 nan 8.150 nan 0.000 0.442 337 E N -0.422 119.680 120.200 -0.163 0.000 2.033 337 E HA -0.038 4.312 4.350 0.000 0.000 0.189 337 E C 1.651 178.342 176.600 0.153 0.000 0.979 337 E CA 0.931 57.279 56.400 -0.087 0.000 0.802 337 E CB -0.503 29.036 29.700 -0.267 0.000 0.763 337 E HN 0.598 nan 8.360 nan 0.000 0.449 338 F N 0.277 120.174 119.950 -0.088 0.000 2.615 338 F HA 0.323 4.850 4.527 0.000 0.000 0.297 338 F C 1.457 177.224 175.800 -0.056 0.000 1.124 338 F CA 0.633 58.594 58.000 -0.065 0.000 1.451 338 F CB -0.591 38.365 39.000 -0.073 0.000 1.103 338 F HN 0.017 nan 8.300 nan 0.000 0.569 339 G N -0.612 108.249 108.800 0.101 0.000 2.699 339 G HA2 0.449 4.409 3.960 0.000 0.000 0.686 339 G HA3 0.449 4.409 3.960 0.000 0.000 0.686 339 G C -0.174 174.725 174.900 -0.002 0.000 1.301 339 G CA -0.343 44.775 45.100 0.030 0.000 0.816 339 G HN 1.169 nan 8.290 nan 0.000 0.595 340 G N -1.753 107.016 108.800 -0.051 0.000 2.570 340 G HA2 0.529 4.489 3.960 0.000 0.000 0.686 340 G HA3 0.529 4.489 3.960 0.000 0.000 0.686 340 G C 0.497 175.334 174.900 -0.104 0.000 1.257 340 G CA 0.800 45.835 45.100 -0.109 0.000 0.846 340 G HN 2.609 nan 8.290 nan 0.000 0.627 341 S N -1.596 114.016 115.700 -0.148 0.000 2.800 341 S HA 0.400 4.870 4.470 0.000 0.000 0.266 341 S C 1.773 176.334 174.600 -0.066 0.000 1.029 341 S CA 1.299 59.447 58.200 -0.087 0.000 1.302 341 S CB 0.543 63.690 63.200 -0.089 0.000 1.212 341 S HN 1.817 nan 8.310 nan 0.000 0.683 342 S N 1.589 117.225 115.700 -0.107 0.000 2.359 342 S HA -0.117 4.353 4.470 0.000 0.000 0.223 342 S C 1.413 176.065 174.600 0.087 0.000 1.039 342 S CA 1.800 59.996 58.200 -0.007 0.000 1.042 342 S CB -0.696 62.543 63.200 0.065 0.000 0.915 342 S HN 0.574 nan 8.310 nan 0.000 0.439 343 F N 2.593 122.522 119.950 -0.035 0.000 2.069 343 F HA -0.159 4.368 4.527 0.000 0.000 0.298 343 F C 2.730 178.518 175.800 -0.019 0.000 1.113 343 F CA 2.268 60.249 58.000 -0.031 0.000 1.214 343 F CB -0.882 38.078 39.000 -0.068 0.000 0.978 343 F HN 0.404 nan 8.300 nan 0.000 0.474 344 S N -0.707 115.030 115.700 0.062 0.000 2.402 344 S HA -0.185 4.285 4.470 0.000 0.000 0.229 344 S C 1.759 176.315 174.600 -0.073 0.000 1.021 344 S CA 1.262 59.440 58.200 -0.036 0.000 0.974 344 S CB -0.735 62.486 63.200 0.035 0.000 0.800 344 S HN 0.425 nan 8.310 nan 0.000 0.484 345 D N 1.806 122.179 120.400 -0.044 0.000 2.144 345 D HA 0.001 4.641 4.640 0.000 0.000 0.199 345 D C 1.411 177.683 176.300 -0.047 0.000 0.984 345 D CA 1.084 55.063 54.000 -0.035 0.000 0.834 345 D CB -0.192 40.598 40.800 -0.017 0.000 0.955 345 D HN 0.309 nan 8.370 nan 0.000 0.465 346 K N -0.725 119.630 120.400 -0.074 0.000 2.458 346 K HA 0.251 4.571 4.320 0.000 0.000 0.194 346 K C 1.025 177.549 176.600 -0.127 0.000 1.024 346 K CA 0.407 56.648 56.287 -0.077 0.000 1.108 346 K CB 0.412 32.885 32.500 -0.046 0.000 0.846 346 K HN 0.156 nan 8.250 nan 0.000 0.518 347 G N -1.075 107.629 108.800 -0.160 0.000 2.195 347 G HA2 -0.192 3.768 3.960 0.000 0.000 0.224 347 G HA3 -0.192 3.768 3.960 0.000 0.000 0.224 347 G C 0.692 175.443 174.900 -0.248 0.000 0.990 347 G CA 0.015 45.024 45.100 -0.152 0.000 0.639 347 G HN 0.675 nan 8.290 nan 0.000 0.514 348 G N -0.222 108.234 108.800 -0.573 0.000 2.564 348 G HA2 -0.215 3.745 3.960 0.000 0.000 0.273 348 G HA3 -0.215 3.745 3.960 0.000 0.000 0.273 348 G C 1.066 175.707 174.900 -0.433 0.000 1.242 348 G CA 0.542 45.085 45.100 -0.928 0.000 0.951 348 G HN 1.199 nan 8.290 nan 0.000 0.564 349 L N 0.469 121.697 121.223 0.007 0.000 2.275 349 L HA -0.017 4.323 4.340 0.000 0.000 0.215 349 L C 3.264 180.246 176.870 0.186 0.000 1.119 349 L CA 1.883 56.869 54.840 0.243 0.000 0.790 349 L CB -0.743 41.502 42.059 0.309 0.000 0.919 349 L HN 0.705 nan 8.230 nan 0.000 0.443 350 T N -1.100 113.507 114.554 0.087 0.000 2.737 350 T HA -0.252 4.099 4.350 0.000 0.000 0.265 350 T C 1.837 176.566 174.700 0.047 0.000 1.038 350 T CA 1.473 63.611 62.100 0.063 0.000 1.144 350 T CB -0.097 68.790 68.868 0.031 0.000 0.866 350 T HN 0.201 nan 8.240 nan 0.000 0.434 351 Q N 0.260 120.073 119.800 0.022 0.000 2.167 351 Q HA 0.023 4.363 4.340 0.000 0.000 0.202 351 Q C 1.781 177.813 176.000 0.054 0.000 0.970 351 Q CA 1.226 57.037 55.803 0.013 0.000 0.855 351 Q CB -0.643 28.082 28.738 -0.021 0.000 0.911 351 Q HN 0.508 nan 8.270 nan 0.000 0.438 352 F N 0.805 120.739 119.950 -0.027 0.000 2.234 352 F HA -0.027 4.500 4.527 0.000 0.000 0.299 352 F C 1.931 177.755 175.800 0.039 0.000 1.087 352 F CA 1.442 59.458 58.000 0.027 0.000 1.340 352 F CB -0.069 38.985 39.000 0.091 0.000 1.031 352 F HN 0.077 nan 8.300 nan 0.000 0.500 353 K N 0.462 120.876 120.400 0.023 0.000 2.209 353 K HA -0.176 4.144 4.320 0.000 0.000 0.204 353 K C 1.961 178.491 176.600 -0.116 0.000 1.048 353 K CA 1.249 57.517 56.287 -0.032 0.000 0.940 353 K CB -0.038 32.494 32.500 0.052 0.000 0.729 353 K HN 0.211 nan 8.250 nan 0.000 0.451 354 K N -0.293 120.040 120.400 -0.112 0.000 2.148 354 K HA -0.097 4.223 4.320 0.000 0.000 0.204 354 K C 2.038 178.536 176.600 -0.170 0.000 1.050 354 K CA 1.126 57.348 56.287 -0.108 0.000 0.942 354 K CB -0.028 32.428 32.500 -0.073 0.000 0.724 354 K HN 0.191 nan 8.250 nan 0.000 0.446 355 A N 1.245 123.891 122.820 -0.290 0.000 1.874 355 A HA -0.114 4.206 4.320 0.000 0.000 0.214 355 A C 2.247 179.612 177.584 -0.365 0.000 1.189 355 A CA 1.869 53.698 52.037 -0.346 0.000 0.615 355 A CB -0.915 17.784 19.000 -0.502 0.000 0.830 355 A HN 0.419 nan 8.150 nan 0.000 0.443 356 T N -2.815 111.460 114.554 -0.465 0.000 3.072 356 T HA -0.016 4.334 4.350 0.000 0.000 0.266 356 T C 1.696 176.267 174.700 -0.215 0.000 1.127 356 T CA 1.526 63.399 62.100 -0.378 0.000 1.107 356 T CB -0.245 68.406 68.868 -0.361 0.000 0.910 356 T HN 0.216 nan 8.240 nan 0.000 0.513 357 S N 0.689 116.294 115.700 -0.159 0.000 2.470 357 S HA 0.348 4.818 4.470 0.000 0.000 0.225 357 S C 1.371 175.922 174.600 -0.082 0.000 1.006 357 S CA 0.199 58.346 58.200 -0.088 0.000 0.934 357 S CB -0.159 63.003 63.200 -0.063 0.000 0.778 357 S HN 0.836 nan 8.310 nan 0.000 0.517 358 G N 0.229 108.962 108.800 -0.111 0.000 2.642 358 G HA2 0.585 4.545 3.960 0.000 0.000 0.291 358 G HA3 0.585 4.545 3.960 0.000 0.000 0.291 358 G C -0.084 174.759 174.900 -0.095 0.000 1.345 358 G CA -0.507 44.539 45.100 -0.089 0.000 1.043 358 G HN 0.319 nan 8.290 nan 0.000 0.528 359 G N -0.912 107.846 108.800 -0.071 0.000 2.415 359 G HA2 0.502 4.462 3.960 0.000 0.000 0.269 359 G HA3 0.502 4.462 3.960 0.000 0.000 0.269 359 G C -0.416 174.447 174.900 -0.062 0.000 1.209 359 G CA -0.360 44.704 45.100 -0.060 0.000 0.835 359 G HN 0.410 nan 8.290 nan 0.000 0.534 360 M N 1.460 121.037 119.600 -0.039 0.000 2.457 360 M HA 0.305 4.785 4.480 0.000 0.000 0.300 360 M C -0.738 175.662 176.300 0.167 0.000 1.141 360 M CA -0.832 54.476 55.300 0.013 0.000 0.901 360 M CB 2.847 35.412 32.600 -0.058 0.000 1.687 360 M HN 0.179 nan 8.290 nan 0.000 0.449 361 V N 2.956 122.916 119.914 0.077 0.000 2.509 361 V HA 0.321 4.441 4.120 0.000 0.000 0.284 361 V C -0.451 175.531 176.094 -0.187 0.000 1.047 361 V CA -0.798 61.487 62.300 -0.025 0.000 0.952 361 V CB 1.597 33.249 31.823 -0.284 0.000 0.988 361 V HN 0.630 nan 8.190 nan 0.000 0.469 362 L N 6.803 127.803 121.223 -0.371 0.000 2.319 362 L HA 0.503 4.843 4.340 0.000 0.000 0.280 362 L C -0.301 176.164 176.870 -0.675 0.000 1.099 362 L CA 0.633 54.885 54.840 -0.979 0.000 0.828 362 L CB 1.092 42.561 42.059 -0.984 0.000 1.150 362 L HN 0.453 nan 8.230 nan 0.000 0.442 363 V N 6.332 125.720 119.914 -0.878 0.000 2.604 363 V HA 0.567 4.687 4.120 0.000 0.000 0.305 363 V C -0.066 175.534 176.094 -0.823 0.000 1.043 363 V CA -0.611 61.218 62.300 -0.784 0.000 0.888 363 V CB 1.751 32.949 31.823 -1.041 0.000 0.995 363 V HN 0.790 nan 8.190 nan 0.000 0.429 364 M N 4.054 123.294 119.600 -0.600 0.000 2.327 364 M HA 0.682 5.162 4.480 0.000 0.000 0.298 364 M C -0.551 175.632 176.300 -0.195 0.000 1.065 364 M CA -0.165 54.867 55.300 -0.447 0.000 0.916 364 M CB 2.399 34.700 32.600 -0.498 0.000 1.630 364 M HN 0.888 nan 8.290 nan 0.000 0.442 365 S N 2.586 118.338 115.700 0.087 0.000 2.656 365 S HA 0.891 5.361 4.470 0.000 0.000 0.273 365 S C -1.842 173.004 174.600 0.409 0.000 1.168 365 S CA -0.937 57.373 58.200 0.183 0.000 0.817 365 S CB 2.276 65.563 63.200 0.144 0.000 1.146 365 S HN 0.646 nan 8.310 nan 0.000 0.475 366 L N 2.093 123.560 121.223 0.406 0.000 2.476 366 L HA 0.845 5.185 4.340 0.000 0.000 0.269 366 L C -1.651 175.567 176.870 0.580 0.000 0.965 366 L CA -0.155 54.933 54.840 0.413 0.000 0.845 366 L CB 1.557 43.793 42.059 0.294 0.000 1.259 366 L HN 0.972 nan 8.230 nan 0.000 0.403 367 W N 3.188 124.628 121.300 0.233 0.000 3.075 367 W HA 0.649 5.309 4.660 0.000 0.000 0.334 367 W C -1.676 174.974 176.519 0.218 0.000 1.243 367 W CA -0.870 56.660 57.345 0.309 0.000 1.170 367 W CB 0.935 30.595 29.460 0.333 0.000 1.452 367 W HN 0.639 nan 8.180 nan 0.000 0.572 368 D N 0.087 120.797 120.400 0.515 0.000 2.340 368 D HA 0.277 4.917 4.640 0.000 0.000 0.240 368 D C -1.213 175.356 176.300 0.448 0.000 1.001 368 D CA -0.513 53.629 54.000 0.236 0.000 0.888 368 D CB 1.970 42.935 40.800 0.276 0.000 1.310 368 D HN 0.155 nan 8.370 nan 0.000 0.474 369 D N 0.642 121.176 120.400 0.224 0.000 2.428 369 D HA 0.119 4.759 4.640 0.000 0.000 0.221 369 D C -0.261 176.187 176.300 0.246 0.000 1.123 369 D CA -0.488 53.759 54.000 0.411 0.000 0.869 369 D CB 0.135 41.110 40.800 0.292 0.000 1.032 369 D HN 0.311 nan 8.370 nan 0.000 0.506 370 Y N 2.219 122.671 120.300 0.253 0.000 2.583 370 Y HA -0.027 4.523 4.550 0.000 0.000 0.293 370 Y C 0.902 176.700 175.900 -0.169 0.000 1.157 370 Y CA 0.623 58.727 58.100 0.007 0.000 1.315 370 Y CB 0.031 38.428 38.460 -0.105 0.000 1.021 370 Y HN 0.533 nan 8.280 nan 0.000 0.536 371 Y N -2.292 118.150 120.300 0.238 0.000 2.441 371 Y HA 0.331 4.881 4.550 0.000 0.000 0.288 371 Y C 1.880 177.860 175.900 0.133 0.000 1.118 371 Y CA 0.609 58.792 58.100 0.138 0.000 1.215 371 Y CB 0.238 38.725 38.460 0.044 0.000 1.118 371 Y HN -0.061 nan 8.280 nan 0.000 0.547 372 A N -0.802 122.197 122.820 0.298 0.000 2.674 372 A HA 0.233 4.553 4.320 0.000 0.000 0.274 372 A C 0.357 178.006 177.584 0.108 0.000 1.065 372 A CA -0.040 52.133 52.037 0.226 0.000 0.978 372 A CB -0.737 18.407 19.000 0.241 0.000 1.242 372 A HN 0.462 nan 8.150 nan 0.000 0.583 373 N N -1.212 117.528 118.700 0.067 0.000 2.681 373 N HA -0.294 4.446 4.740 0.000 0.000 0.250 373 N C 0.466 175.869 175.510 -0.177 0.000 1.133 373 N CA 0.592 53.610 53.050 -0.053 0.000 0.732 373 N CB -0.817 37.635 38.487 -0.058 0.000 1.107 373 N HN 0.593 nan 8.380 nan 0.000 0.559 374 M N -1.654 117.807 119.600 -0.231 0.000 2.856 374 M HA -0.224 4.256 4.480 0.000 0.000 0.189 374 M C 0.683 176.504 176.300 -0.799 0.000 0.612 374 M CA 0.709 55.607 55.300 -0.670 0.000 0.673 374 M CB -1.219 31.007 32.600 -0.622 0.000 2.440 374 M HN 0.400 nan 8.290 nan 0.000 0.437 375 L N -0.834 120.082 121.223 -0.512 0.000 2.141 375 L HA -0.156 4.184 4.340 0.000 0.000 0.209 375 L C 2.260 178.849 176.870 -0.468 0.000 1.094 375 L CA 1.922 56.538 54.840 -0.373 0.000 0.763 375 L CB -0.828 41.176 42.059 -0.092 0.000 0.908 375 L HN 0.811 nan 8.230 nan 0.000 0.437 376 W N -0.083 120.860 121.300 -0.594 0.000 2.421 376 W HA -0.163 4.497 4.660 0.000 0.000 0.270 376 W C 1.825 178.215 176.519 -0.215 0.000 1.233 376 W CA 0.361 57.419 57.345 -0.477 0.000 1.226 376 W CB -0.611 28.538 29.460 -0.518 0.000 1.121 376 W HN 0.196 nan 8.180 nan 0.000 0.579 377 L N 2.374 122.974 121.223 -1.037 0.000 2.269 377 L HA 0.059 4.399 4.340 0.000 0.000 0.200 377 L C 1.424 177.987 176.870 -0.512 0.000 1.069 377 L CA 2.481 56.808 54.840 -0.854 0.000 0.804 377 L CB -0.641 40.583 42.059 -1.392 0.000 0.987 377 L HN -0.079 nan 8.230 nan 0.000 0.468 378 D N -2.241 117.850 120.400 -0.515 0.000 2.503 378 D HA 0.227 4.867 4.640 0.000 0.000 0.218 378 D C 0.670 176.773 176.300 -0.330 0.000 1.183 378 D CA 0.167 53.926 54.000 -0.402 0.000 0.827 378 D CB 0.297 40.864 40.800 -0.387 0.000 1.034 378 D HN 0.177 nan 8.370 nan 0.000 0.510 379 S N -1.283 114.263 115.700 -0.257 0.000 3.081 379 S HA 0.638 5.108 4.470 0.000 0.000 0.316 379 S C -0.928 173.630 174.600 -0.071 0.000 1.089 379 S CA -0.537 57.568 58.200 -0.158 0.000 0.897 379 S CB 0.801 63.930 63.200 -0.118 0.000 1.358 379 S HN 0.019 nan 8.310 nan 0.000 0.678 380 T N 1.645 116.197 114.554 -0.004 0.000 2.795 380 T HA 0.591 4.941 4.350 0.000 0.000 0.282 380 T C -1.718 173.065 174.700 0.138 0.000 0.980 380 T CA 0.089 62.214 62.100 0.042 0.000 1.012 380 T CB 0.536 69.417 68.868 0.022 0.000 0.936 380 T HN 0.442 nan 8.240 nan 0.000 0.457 381 Y N 3.857 124.142 120.300 -0.024 0.000 2.442 381 Y HA 0.415 4.965 4.550 0.000 0.000 0.330 381 Y C -2.835 173.069 175.900 0.007 0.000 1.100 381 Y CA -2.345 55.760 58.100 0.008 0.000 1.034 381 Y CB 1.659 40.149 38.460 0.050 0.000 1.285 381 Y HN 0.453 nan 8.280 nan 0.000 0.440 382 P HA 0.057 nan 4.420 nan 0.000 0.268 382 P C 0.689 177.880 177.300 -0.183 0.000 1.208 382 P CA 0.465 63.209 63.100 -0.594 0.000 0.777 382 P CB 0.765 32.210 31.700 -0.424 0.000 0.875 383 T N -2.021 112.479 114.554 -0.090 0.000 2.977 383 T HA -0.163 4.187 4.350 0.000 0.000 0.271 383 T C 1.231 175.914 174.700 -0.028 0.000 1.105 383 T CA 1.231 63.326 62.100 -0.009 0.000 1.116 383 T CB -0.837 68.046 68.868 0.025 0.000 0.878 383 T HN 0.462 nan 8.240 nan 0.000 0.509 384 N N 1.088 119.756 118.700 -0.053 0.000 2.416 384 N HA -0.045 4.695 4.740 0.000 0.000 0.177 384 N C 0.408 175.894 175.510 -0.039 0.000 1.036 384 N CA 0.349 53.375 53.050 -0.040 0.000 0.901 384 N CB -0.274 38.186 38.487 -0.044 0.000 0.976 384 N HN 0.361 nan 8.380 nan 0.000 0.444 385 E N 0.776 120.944 120.200 -0.052 0.000 2.409 385 E HA 0.097 4.447 4.350 0.000 0.000 0.257 385 E C 0.458 177.043 176.600 -0.026 0.000 1.150 385 E CA 0.153 56.527 56.400 -0.044 0.000 0.942 385 E CB 0.867 30.532 29.700 -0.060 0.000 0.979 385 E HN 0.480 nan 8.360 nan 0.000 0.447 386 T N -2.987 111.555 114.554 -0.021 0.000 2.870 386 T HA 0.244 4.594 4.350 0.000 0.000 0.277 386 T C 1.095 175.789 174.700 -0.010 0.000 1.000 386 T CA -0.192 61.902 62.100 -0.011 0.000 0.982 386 T CB 0.869 69.732 68.868 -0.008 0.000 1.249 386 T HN 0.282 nan 8.240 nan 0.000 0.589 387 S N -0.035 115.665 115.700 0.000 0.000 2.515 387 S HA -0.049 4.422 4.470 0.000 0.000 0.231 387 S C 2.012 176.611 174.600 -0.000 0.000 0.987 387 S CA 0.700 58.903 58.200 0.005 0.000 0.936 387 S CB -0.915 62.295 63.200 0.017 0.000 0.766 387 S HN 0.915 nan 8.310 nan 0.000 0.528 388 S N 0.926 116.625 115.700 -0.003 0.000 2.470 388 S HA 0.029 4.499 4.470 0.000 0.000 0.225 388 S C 0.759 175.357 174.600 -0.003 0.000 1.006 388 S CA 0.091 58.291 58.200 0.000 0.000 0.934 388 S CB -0.913 62.288 63.200 0.001 0.000 0.778 388 S HN 0.397 nan 8.310 nan 0.000 0.517 389 T N 4.966 119.510 114.554 -0.016 0.000 2.779 389 T HA 0.357 4.707 4.350 0.000 0.000 0.296 389 T C -2.724 171.946 174.700 -0.049 0.000 0.938 389 T CA -0.941 61.143 62.100 -0.026 0.000 1.119 389 T CB 0.839 69.683 68.868 -0.040 0.000 0.891 389 T HN 0.189 nan 8.240 nan 0.000 0.526 390 P HA 0.227 nan 4.420 nan 0.000 0.262 390 P C 1.046 178.106 177.300 -0.400 0.000 1.199 390 P CA 0.685 63.778 63.100 -0.012 0.000 0.763 390 P CB 0.191 32.012 31.700 0.202 0.000 0.790 391 G N 3.235 111.610 108.800 -0.709 0.000 2.179 391 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 391 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 391 G C 1.136 175.734 174.900 -0.504 0.000 0.977 391 G CA 0.357 44.723 45.100 -1.225 0.000 0.641 391 G HN 0.639 nan 8.290 nan 0.000 0.533 392 A N -0.504 122.160 122.820 -0.260 0.000 1.898 392 A HA 0.447 4.767 4.320 0.000 0.000 0.216 392 A C 1.447 179.007 177.584 -0.039 0.000 1.181 392 A CA 1.771 53.743 52.037 -0.108 0.000 0.620 392 A CB -0.057 18.901 19.000 -0.070 0.000 0.819 392 A HN 1.124 nan 8.150 nan 0.000 0.442 393 V N 0.794 120.693 119.914 -0.025 0.000 2.389 393 V HA 0.246 4.366 4.120 0.000 0.000 0.264 393 V C 0.871 177.017 176.094 0.086 0.000 1.049 393 V CA 0.002 62.331 62.300 0.048 0.000 0.932 393 V CB 0.605 32.498 31.823 0.117 0.000 1.011 393 V HN 0.520 nan 8.190 nan 0.000 0.475 394 R N 2.633 123.138 120.500 0.008 0.000 2.373 394 R HA 0.494 4.834 4.340 0.000 0.000 0.221 394 R C 0.782 176.909 176.300 -0.290 0.000 0.893 394 R CA 0.494 56.579 56.100 -0.024 0.000 1.049 394 R CB 1.011 31.281 30.300 -0.051 0.000 1.119 394 R HN 0.823 nan 8.270 nan 0.000 0.535 395 G N -1.168 107.323 108.800 -0.516 0.000 2.550 395 G HA2 0.239 4.199 3.960 0.000 0.000 0.293 395 G HA3 0.239 4.199 3.960 0.000 0.000 0.293 395 G C -0.423 174.091 174.900 -0.643 0.000 1.402 395 G CA -0.217 44.305 45.100 -0.963 0.000 0.784 395 G HN -0.044 nan 8.290 nan 0.000 0.482 396 S N -1.608 113.785 115.700 -0.511 0.000 2.605 396 S HA 0.178 4.648 4.470 0.000 0.000 0.217 396 S C 0.777 175.303 174.600 -0.123 0.000 0.958 396 S CA -0.170 57.933 58.200 -0.163 0.000 0.919 396 S CB -0.622 62.575 63.200 -0.005 0.000 0.780 396 S HN 0.657 nan 8.310 nan 0.000 0.507 397 c N 2.596 121.090 118.600 -0.176 0.000 2.652 397 c HA 0.583 5.153 4.570 0.000 0.000 0.412 397 c C 1.293 175.323 174.090 -0.099 0.000 1.294 397 c CA -0.547 55.699 56.329 -0.139 0.000 2.127 397 c CB 0.287 42.689 42.510 -0.181 0.000 2.691 397 c HN 0.646 nan 8.230 nan 0.000 0.615 398 S N 1.232 116.888 115.700 -0.074 0.000 2.568 398 S HA 0.049 4.519 4.470 0.000 0.000 0.282 398 S C 1.451 176.021 174.600 -0.050 0.000 1.338 398 S CA 0.255 58.425 58.200 -0.050 0.000 1.045 398 S CB 0.598 63.774 63.200 -0.040 0.000 0.873 398 S HN 0.940 nan 8.310 nan 0.000 0.516 399 T N 0.749 115.286 114.554 -0.027 0.000 3.155 399 T HA -0.038 4.312 4.350 0.000 0.000 0.264 399 T C 1.370 176.063 174.700 -0.011 0.000 1.160 399 T CA 0.897 62.991 62.100 -0.010 0.000 1.075 399 T CB -0.518 68.355 68.868 0.008 0.000 0.921 399 T HN 0.650 nan 8.240 nan 0.000 0.533 400 S N 0.553 116.239 115.700 -0.024 0.000 2.540 400 S HA 0.279 4.749 4.470 0.000 0.000 0.218 400 S C 0.887 175.463 174.600 -0.041 0.000 0.977 400 S CA -0.303 57.882 58.200 -0.024 0.000 0.918 400 S CB -0.234 62.954 63.200 -0.020 0.000 0.806 400 S HN 0.645 nan 8.310 nan 0.000 0.496 401 S N 0.271 115.936 115.700 -0.058 0.000 2.669 401 S HA 0.660 5.130 4.470 0.000 0.000 0.270 401 S C 1.237 175.779 174.600 -0.097 0.000 1.225 401 S CA 0.133 58.285 58.200 -0.080 0.000 0.991 401 S CB 0.494 63.633 63.200 -0.102 0.000 0.987 401 S HN 1.489 nan 8.310 nan 0.000 0.552 402 G N -0.795 107.938 108.800 -0.112 0.000 2.159 402 G HA2 -0.221 3.739 3.960 0.000 0.000 0.256 402 G HA3 -0.221 3.739 3.960 0.000 0.000 0.256 402 G C 0.009 174.839 174.900 -0.117 0.000 0.977 402 G CA -0.057 44.964 45.100 -0.132 0.000 0.652 402 G HN 1.195 nan 8.290 nan 0.000 0.531 403 V N 1.476 121.333 119.914 -0.094 0.000 2.450 403 V HA 0.123 4.243 4.120 0.000 0.000 0.281 403 V C 0.109 176.124 176.094 -0.132 0.000 1.019 403 V CA -0.093 62.142 62.300 -0.108 0.000 1.062 403 V CB 1.072 32.854 31.823 -0.070 0.000 0.979 403 V HN 0.123 nan 8.190 nan 0.000 0.477 404 P HA -0.263 nan 4.420 nan 0.000 0.214 404 P C 1.647 178.879 177.300 -0.112 0.000 1.169 404 P CA 2.220 65.133 63.100 -0.311 0.000 0.908 404 P CB 0.139 31.201 31.700 -1.062 0.000 0.791 405 A N -0.699 122.065 122.820 -0.094 0.000 1.948 405 A HA -0.313 4.007 4.320 0.000 0.000 0.220 405 A C 2.396 179.978 177.584 -0.004 0.000 1.177 405 A CA 2.154 54.185 52.037 -0.010 0.000 0.636 405 A CB -1.462 17.541 19.000 0.005 0.000 0.815 405 A HN 0.261 nan 8.150 nan 0.000 0.449 406 Q N -0.107 119.683 119.800 -0.015 0.000 2.049 406 Q HA -0.112 4.228 4.340 0.000 0.000 0.198 406 Q C 2.018 178.033 176.000 0.026 0.000 0.971 406 Q CA 2.239 58.041 55.803 -0.002 0.000 0.833 406 Q CB -0.304 28.425 28.738 -0.016 0.000 0.896 406 Q HN 0.636 nan 8.270 nan 0.000 0.434 407 V N -1.606 118.336 119.914 0.047 0.000 2.515 407 V HA -0.177 3.943 4.120 0.000 0.000 0.250 407 V C 1.631 177.872 176.094 0.245 0.000 1.058 407 V CA 1.972 64.348 62.300 0.127 0.000 1.064 407 V CB -0.777 31.115 31.823 0.115 0.000 0.675 407 V HN 0.291 nan 8.190 nan 0.000 0.461 408 E N 1.723 122.021 120.200 0.163 0.000 2.204 408 E HA -0.134 4.216 4.350 0.000 0.000 0.195 408 E C 2.357 178.949 176.600 -0.013 0.000 0.990 408 E CA 1.648 58.042 56.400 -0.010 0.000 0.821 408 E CB -0.153 29.488 29.700 -0.098 0.000 0.750 408 E HN 0.898 nan 8.360 nan 0.000 0.477 409 S N -0.201 115.511 115.700 0.019 0.000 2.470 409 S HA 0.006 4.476 4.470 0.000 0.000 0.222 409 S C 1.858 176.473 174.600 0.026 0.000 1.024 409 S CA 0.007 58.214 58.200 0.010 0.000 0.931 409 S CB 0.159 63.361 63.200 0.004 0.000 0.791 409 S HN 0.129 nan 8.310 nan 0.000 0.513 410 Q N 0.909 120.735 119.800 0.042 0.000 2.250 410 Q HA 0.261 4.602 4.340 0.000 0.000 0.200 410 Q C 0.271 176.305 176.000 0.056 0.000 0.941 410 Q CA 0.761 56.587 55.803 0.038 0.000 0.872 410 Q CB 0.243 28.996 28.738 0.024 0.000 0.965 410 Q HN 0.454 nan 8.270 nan 0.000 0.480 411 S N 1.002 116.767 115.700 0.108 0.000 2.474 411 S HA 0.164 4.634 4.470 0.000 0.000 0.224 411 S C -2.040 172.708 174.600 0.248 0.000 1.209 411 S CA -0.742 57.543 58.200 0.141 0.000 1.212 411 S CB 0.918 64.185 63.200 0.112 0.000 1.137 411 S HN 0.199 nan 8.310 nan 0.000 0.446 412 P HA -0.063 nan 4.420 nan 0.000 0.220 412 P C 0.581 177.965 177.300 0.140 0.000 1.148 412 P CA 1.018 64.173 63.100 0.093 0.000 0.803 412 P CB 0.093 31.803 31.700 0.015 0.000 0.782 413 N N -0.025 118.748 118.700 0.122 0.000 2.449 413 N HA 0.098 4.838 4.740 0.000 0.000 0.191 413 N C 0.856 176.439 175.510 0.120 0.000 1.161 413 N CA 0.082 53.193 53.050 0.103 0.000 0.863 413 N CB -0.209 38.314 38.487 0.061 0.000 0.980 413 N HN 0.150 nan 8.380 nan 0.000 0.458 414 A N 1.647 124.573 122.820 0.176 0.000 2.448 414 A HA 0.321 4.641 4.320 0.000 0.000 0.239 414 A C 0.665 178.322 177.584 0.122 0.000 1.080 414 A CA 0.245 52.343 52.037 0.103 0.000 0.779 414 A CB 0.208 19.221 19.000 0.021 0.000 1.026 414 A HN 0.417 nan 8.150 nan 0.000 0.499 415 K N -1.199 119.225 120.400 0.041 0.000 2.658 415 K HA 0.668 4.989 4.320 0.000 0.000 0.293 415 K C -1.831 174.758 176.600 -0.018 0.000 1.026 415 K CA -0.838 55.478 56.287 0.047 0.000 0.871 415 K CB 1.448 33.983 32.500 0.059 0.000 1.524 415 K HN 1.002 nan 8.250 nan 0.000 0.400 416 V N 0.498 120.390 119.914 -0.037 0.000 2.841 416 V HA 0.662 4.782 4.120 0.000 0.000 0.310 416 V C -1.701 174.265 176.094 -0.213 0.000 1.090 416 V CA -0.119 62.084 62.300 -0.160 0.000 0.930 416 V CB 2.423 34.110 31.823 -0.226 0.000 1.014 416 V HN 0.904 nan 8.190 nan 0.000 0.425 417 T N 7.064 121.446 114.554 -0.286 0.000 2.847 417 T HA 0.617 4.967 4.350 0.000 0.000 0.291 417 T C -1.065 173.486 174.700 -0.247 0.000 0.998 417 T CA 0.022 62.011 62.100 -0.185 0.000 0.967 417 T CB 0.695 69.530 68.868 -0.055 0.000 0.954 417 T HN 0.398 nan 8.240 nan 0.000 0.441 418 F N 2.501 122.505 119.950 0.090 0.000 2.443 418 F HA 0.725 5.252 4.527 0.000 0.000 0.335 418 F C 0.941 176.798 175.800 0.094 0.000 1.104 418 F CA -0.510 57.556 58.000 0.110 0.000 1.013 418 F CB 1.786 40.815 39.000 0.048 0.000 1.136 418 F HN 0.626 nan 8.300 nan 0.000 0.470 419 S N 0.881 116.766 115.700 0.307 0.000 2.615 419 S HA 0.451 4.921 4.470 0.000 0.000 0.269 419 S C -0.684 174.019 174.600 0.172 0.000 1.161 419 S CA -1.158 57.158 58.200 0.194 0.000 0.817 419 S CB 1.402 64.678 63.200 0.126 0.000 1.131 419 S HN 0.671 nan 8.310 nan 0.000 0.467 420 N N 0.008 118.787 118.700 0.132 0.000 2.688 420 N HA -0.148 4.592 4.740 0.000 0.000 0.258 420 N C -0.862 174.707 175.510 0.099 0.000 1.016 420 N CA 0.619 53.732 53.050 0.105 0.000 0.747 420 N CB -1.574 36.954 38.487 0.068 0.000 0.895 420 N HN 0.702 nan 8.380 nan 0.000 0.543 421 I N 0.709 121.353 120.570 0.124 0.000 2.496 421 I HA 0.063 4.234 4.170 0.000 0.000 0.285 421 I C 0.689 176.861 176.117 0.092 0.000 1.080 421 I CA 0.293 61.607 61.300 0.024 0.000 1.404 421 I CB 0.569 38.593 38.000 0.039 0.000 1.403 421 I HN 0.104 nan 8.210 nan 0.000 0.539 422 K N 6.622 126.992 120.400 -0.051 0.000 2.427 422 K HA 0.587 4.907 4.320 0.000 0.000 0.252 422 K C -1.329 175.365 176.600 0.156 0.000 0.931 422 K CA -0.708 55.649 56.287 0.117 0.000 0.793 422 K CB 2.867 35.404 32.500 0.062 0.000 1.211 422 K HN 0.336 nan 8.250 nan 0.000 0.426 423 F N 0.492 120.573 119.950 0.218 0.000 2.591 423 F HA 0.731 5.258 4.527 0.000 0.000 0.309 423 F C -0.466 175.505 175.800 0.285 0.000 1.098 423 F CA -0.023 58.160 58.000 0.304 0.000 0.937 423 F CB 2.250 41.594 39.000 0.573 0.000 1.250 423 F HN 0.682 nan 8.300 nan 0.000 0.447 424 G N 3.626 112.045 108.800 -0.635 0.000 2.317 424 G HA2 0.380 4.340 3.960 0.000 0.000 0.293 424 G HA3 0.380 4.340 3.960 0.000 0.000 0.293 424 G C -3.460 171.206 174.900 -0.390 0.000 1.287 424 G CA -0.962 43.858 45.100 -0.467 0.000 0.850 424 G HN 0.432 nan 8.290 nan 0.000 0.515 425 P HA 0.301 nan 4.420 nan 0.000 0.270 425 P C 0.363 177.635 177.300 -0.048 0.000 1.223 425 P CA -0.270 62.768 63.100 -0.103 0.000 0.785 425 P CB 0.468 32.136 31.700 -0.053 0.000 0.923 426 I N 1.403 121.971 120.570 -0.003 0.000 2.826 426 I HA -0.031 4.139 4.170 0.000 0.000 0.295 426 I C 1.618 177.753 176.117 0.029 0.000 1.213 426 I CA 1.432 62.751 61.300 0.031 0.000 1.436 426 I CB -0.817 37.210 38.000 0.045 0.000 1.348 426 I HN 0.744 nan 8.210 nan 0.000 0.570 427 G N 3.978 112.809 108.800 0.051 0.000 2.157 427 G HA2 -0.307 3.653 3.960 0.000 0.000 0.248 427 G HA3 -0.307 3.653 3.960 0.000 0.000 0.248 427 G C 0.794 175.714 174.900 0.033 0.000 0.979 427 G CA 0.565 45.692 45.100 0.045 0.000 0.650 427 G HN 0.764 nan 8.290 nan 0.000 0.529 428 S N -0.982 114.733 115.700 0.026 0.000 2.506 428 S HA 0.099 4.569 4.470 0.000 0.000 0.219 428 S C 2.169 176.785 174.600 0.026 0.000 1.031 428 S CA 1.477 59.687 58.200 0.016 0.000 0.911 428 S CB -0.173 63.023 63.200 -0.005 0.000 0.812 428 S HN 1.253 nan 8.310 nan 0.000 0.497 429 T N -1.114 113.462 114.554 0.037 0.000 3.072 429 T HA 0.162 4.512 4.350 0.000 0.000 0.266 429 T C 1.713 176.442 174.700 0.047 0.000 1.127 429 T CA 0.986 63.111 62.100 0.041 0.000 1.107 429 T CB -0.650 68.237 68.868 0.032 0.000 0.910 429 T HN 0.439 nan 8.240 nan 0.000 0.513 430 G N 1.183 110.021 108.800 0.063 0.000 2.813 430 G HA2 0.087 4.047 3.960 0.000 0.000 0.209 430 G HA3 0.087 4.047 3.960 0.000 0.000 0.209 430 G C 0.606 175.528 174.900 0.036 0.000 1.150 430 G CA -0.485 44.653 45.100 0.063 0.000 0.785 430 G HN 0.410 nan 8.290 nan 0.000 0.535 431 N N 0.971 119.688 118.700 0.029 0.000 2.445 431 N HA 0.256 4.996 4.740 0.000 0.000 0.264 431 N C -2.705 172.815 175.510 0.018 0.000 1.227 431 N CA -1.459 51.602 53.050 0.018 0.000 0.963 431 N CB 0.468 38.963 38.487 0.014 0.000 1.188 431 N HN -0.143 nan 8.380 nan 0.000 0.491 432 P HA 0.013 nan 4.420 nan 0.000 0.260 432 P C -0.413 176.894 177.300 0.011 0.000 1.185 432 P CA 0.575 63.682 63.100 0.011 0.000 0.763 432 P CB 0.338 32.042 31.700 0.006 0.000 0.776 433 S N 1.677 117.385 115.700 0.014 0.000 2.593 433 S HA 0.519 4.989 4.470 0.000 0.000 0.269 433 S C 0.844 175.446 174.600 0.004 0.000 1.334 433 S CA -0.093 58.115 58.200 0.013 0.000 1.015 433 S CB 0.810 64.023 63.200 0.021 0.000 0.912 433 S HN 0.567 nan 8.310 nan 0.000 0.541 434 G N 0.000 108.797 108.800 -0.005 0.000 5.446 434 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 434 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 434 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 434 G HN 0.000 nan 8.290 nan 0.000 0.925