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 3it0_1_A DATA FIRST_RESID 6 DATA SEQUENCE SKLIFVSMIT RHGDRAPFAN IENANYSWGT ELSELTPIGM NQEYNLGLQL DATA SEQUENCE RKRYIDKFGL LPEHYVDQSI YVLSSHTNRT VVSAQSLLMG LYPAGTGPLI DATA SEQUENCE GDGDPAIKDR FQPIPIMTLS ADSRLIQFPY EQYLAVLKKY VYNSPEWQNK DATA SEQUENCE TKEAAPNFAK WQQILGNRIS GLNDVITVGD VLIVAQAHGK PLPKGLSQED DATA SEQUENCE ADQIIALTDW GLAQQFKSQK VSYIMGGKLT NRMIEDLNNA VNGKSKYKMT DATA SEQUENCE YYSGHDLTLL EVMGTLGVPL DTAPGYASNL EMELYKDGDI YTVKLRYNGK DATA SEQUENCE YVKLPIMDKN NSCSLDALNK YMQSINEKF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.707 174.600 0.178 0.000 1.055 6 S CA 0.000 58.248 58.200 0.079 0.000 1.107 6 S CB 0.000 63.218 63.200 0.030 0.000 0.593 7 K N 1.263 121.793 120.400 0.216 0.000 2.316 7 K HA 0.911 5.196 4.320 -0.058 0.000 0.251 7 K C -0.581 176.175 176.600 0.260 0.000 0.934 7 K CA -0.811 55.628 56.287 0.253 0.000 0.802 7 K CB 1.492 34.084 32.500 0.153 0.000 1.171 7 K HN 1.633 nan 8.250 nan 0.000 0.426 8 L N 3.138 124.475 121.223 0.190 0.000 2.462 8 L HA 0.368 4.673 4.340 -0.058 0.000 0.272 8 L C 0.920 177.742 176.870 -0.081 0.000 1.166 8 L CA 0.089 54.781 54.840 -0.246 0.000 0.880 8 L CB 0.152 41.952 42.059 -0.432 0.000 1.142 8 L HN 0.817 nan 8.230 nan 0.000 0.473 9 I N 1.940 122.467 120.570 -0.072 0.000 4.288 9 I HA 0.472 4.608 4.170 -0.058 0.000 0.331 9 I C -0.237 175.964 176.117 0.140 0.000 1.322 9 I CA -0.300 61.036 61.300 0.062 0.000 1.149 9 I CB 0.358 38.435 38.000 0.128 0.000 1.112 9 I HN 0.445 nan 8.210 nan 0.000 0.403 10 F N 0.894 120.760 119.950 -0.140 0.000 2.688 10 F HA 0.709 5.204 4.527 -0.054 0.000 0.308 10 F C -1.967 173.713 175.800 -0.200 0.000 1.117 10 F CA -0.777 57.152 58.000 -0.119 0.000 0.976 10 F CB 1.834 40.804 39.000 -0.050 0.000 1.291 10 F HN -0.310 nan 8.300 nan 0.000 0.439 11 V N 3.443 122.683 119.914 -1.123 0.000 2.760 11 V HA 0.601 4.686 4.120 -0.058 0.000 0.309 11 V C -0.862 174.657 176.094 -0.959 0.000 1.077 11 V CA -0.767 61.031 62.300 -0.836 0.000 0.910 11 V CB 1.881 33.191 31.823 -0.855 0.000 1.008 11 V HN 0.789 nan 8.190 nan 0.000 0.424 12 S N 5.228 120.727 115.700 -0.335 0.000 2.454 12 S HA 0.829 5.265 4.470 -0.058 0.000 0.306 12 S C -0.723 173.878 174.600 0.002 0.000 1.100 12 S CA -0.522 57.641 58.200 -0.062 0.000 1.087 12 S CB 0.985 64.356 63.200 0.286 0.000 1.019 12 S HN 0.757 nan 8.310 nan 0.000 0.480 13 M N 5.561 125.194 119.600 0.055 0.000 2.457 13 M HA 0.623 5.068 4.480 -0.058 0.000 0.300 13 M C -1.989 174.472 176.300 0.269 0.000 1.141 13 M CA -0.642 54.703 55.300 0.074 0.000 0.901 13 M CB 1.423 33.959 32.600 -0.106 0.000 1.687 13 M HN 0.626 nan 8.290 nan 0.000 0.449 14 I N 2.770 123.475 120.570 0.224 0.000 2.509 14 I HA 0.503 4.639 4.170 -0.058 0.000 0.293 14 I C -0.257 175.980 176.117 0.200 0.000 1.020 14 I CA -0.649 60.811 61.300 0.268 0.000 1.088 14 I CB 2.493 40.606 38.000 0.189 0.000 1.267 14 I HN 0.736 nan 8.210 nan 0.000 0.430 15 T N 2.357 117.069 114.554 0.263 0.000 2.912 15 T HA 0.540 4.855 4.350 -0.058 0.000 0.288 15 T C -0.403 174.345 174.700 0.081 0.000 1.030 15 T CA -0.942 61.248 62.100 0.149 0.000 1.020 15 T CB 2.116 71.094 68.868 0.183 0.000 1.056 15 T HN 0.592 nan 8.240 nan 0.000 0.480 16 R N 1.036 121.541 120.500 0.009 0.000 2.459 16 R HA 0.360 4.666 4.340 -0.058 0.000 0.281 16 R C 0.407 176.651 176.300 -0.092 0.000 1.050 16 R CA -0.555 55.489 56.100 -0.092 0.000 1.055 16 R CB 0.399 30.614 30.300 -0.141 0.000 1.045 16 R HN 0.995 nan 8.270 nan 0.000 0.495 17 H N 0.811 119.887 119.070 0.011 0.000 2.703 17 H HA 0.325 4.847 4.556 -0.057 0.000 0.377 17 H C 0.504 175.871 175.328 0.065 0.000 1.392 17 H CA -0.140 55.913 56.048 0.009 0.000 1.458 17 H CB 0.174 29.908 29.762 -0.047 0.000 1.529 17 H HN 0.700 nan 8.280 nan 0.000 0.619 18 G N -1.012 107.899 108.800 0.185 0.000 2.543 18 G HA2 0.078 4.003 3.960 -0.058 0.000 0.290 18 G HA3 0.078 4.003 3.960 -0.058 0.000 0.290 18 G C -0.534 174.176 174.900 -0.317 0.000 1.310 18 G CA -0.409 44.693 45.100 0.003 0.000 1.025 18 G HN 0.921 nan 8.290 nan 0.000 0.502 19 D N -0.000 119.908 120.400 -0.820 0.000 2.648 19 D HA 0.012 4.618 4.640 -0.058 0.000 0.229 19 D C 0.538 176.484 176.300 -0.590 0.000 1.119 19 D CA 0.646 53.859 54.000 -1.312 0.000 0.850 19 D CB 0.442 40.845 40.800 -0.662 0.000 1.169 19 D HN 0.506 nan 8.370 nan 0.000 0.489 20 R N 1.561 121.752 120.500 -0.515 0.000 2.888 20 R HA 0.757 5.062 4.340 -0.058 0.000 0.264 20 R C -0.693 175.381 176.300 -0.376 0.000 1.045 20 R CA -1.142 54.765 56.100 -0.321 0.000 0.962 20 R CB 0.815 30.933 30.300 -0.303 0.000 1.210 20 R HN 0.242 nan 8.270 nan 0.000 0.479 21 A N 1.323 123.880 122.820 -0.439 0.000 2.386 21 A HA 0.468 4.753 4.320 -0.058 0.000 0.246 21 A C -2.129 175.005 177.584 -0.751 0.000 1.089 21 A CA -1.313 50.299 52.037 -0.709 0.000 0.790 21 A CB -0.402 18.284 19.000 -0.523 0.000 1.042 21 A HN 0.601 nan 8.150 nan 0.000 0.497 22 P HA 0.244 nan 4.420 nan 0.000 0.274 22 P C 0.044 177.050 177.300 -0.489 0.000 1.260 22 P CA -0.127 62.586 63.100 -0.646 0.000 0.793 22 P CB 0.184 31.623 31.700 -0.433 0.000 1.048 23 F N -0.638 119.260 119.950 -0.086 0.000 2.387 23 F HA 0.267 4.760 4.527 -0.057 0.000 0.294 23 F C 1.519 177.308 175.800 -0.019 0.000 1.093 23 F CA 0.644 58.607 58.000 -0.062 0.000 1.420 23 F CB -0.761 38.194 39.000 -0.075 0.000 1.086 23 F HN 0.214 nan 8.300 nan 0.000 0.531 24 A N -0.478 122.447 122.820 0.175 0.000 2.309 24 A HA 0.626 4.911 4.320 -0.058 0.000 0.317 24 A C -0.522 177.168 177.584 0.176 0.000 1.134 24 A CA -0.694 51.438 52.037 0.160 0.000 0.866 24 A CB 0.723 19.819 19.000 0.160 0.000 1.329 24 A HN 0.052 nan 8.150 nan 0.000 0.477 25 N N 0.016 118.822 118.700 0.176 0.000 2.314 25 N HA 0.420 5.126 4.740 -0.058 0.000 0.304 25 N C -1.229 174.383 175.510 0.171 0.000 1.073 25 N CA -0.253 52.923 53.050 0.209 0.000 0.822 25 N CB 1.714 40.298 38.487 0.162 0.000 1.280 25 N HN 0.543 nan 8.380 nan 0.000 0.489 26 I N 2.092 122.779 120.570 0.195 0.000 2.379 26 I HA 0.008 4.144 4.170 -0.058 0.000 0.290 26 I C 1.688 177.835 176.117 0.049 0.000 1.063 26 I CA 0.024 61.396 61.300 0.121 0.000 1.351 26 I CB 0.722 38.808 38.000 0.143 0.000 1.410 26 I HN 0.464 nan 8.210 nan 0.000 0.505 27 E N 4.008 124.234 120.200 0.043 0.000 2.118 27 E HA -0.211 4.105 4.350 -0.058 0.000 0.195 27 E C 0.775 177.368 176.600 -0.013 0.000 0.992 27 E CA 1.213 57.626 56.400 0.022 0.000 0.804 27 E CB 0.037 29.755 29.700 0.031 0.000 0.741 27 E HN 0.593 nan 8.360 nan 0.000 0.458 28 N N -0.200 118.486 118.700 -0.023 0.000 2.268 28 N HA 0.135 4.840 4.740 -0.058 0.000 0.204 28 N C -0.532 174.908 175.510 -0.115 0.000 1.124 28 N CA 0.149 53.171 53.050 -0.048 0.000 0.838 28 N CB 0.887 39.363 38.487 -0.018 0.000 0.994 28 N HN 0.033 nan 8.380 nan 0.000 0.489 29 A N -0.454 122.253 122.820 -0.188 0.000 2.322 29 A HA 0.708 4.993 4.320 -0.058 0.000 0.327 29 A C 0.442 177.802 177.584 -0.374 0.000 1.134 29 A CA -0.350 51.445 52.037 -0.402 0.000 0.831 29 A CB 0.349 18.883 19.000 -0.776 0.000 1.288 29 A HN 0.271 nan 8.150 nan 0.000 0.472 30 N N 0.426 118.861 118.700 -0.443 0.000 2.598 30 N HA 0.466 5.172 4.740 -0.058 0.000 0.309 30 N C -0.742 174.595 175.510 -0.289 0.000 1.645 30 N CA -0.430 52.452 53.050 -0.279 0.000 0.936 30 N CB -0.053 38.326 38.487 -0.180 0.000 1.323 30 N HN 0.498 nan 8.380 nan 0.000 0.497 31 Y N 0.561 120.687 120.300 -0.289 0.000 2.425 31 Y HA 0.450 4.967 4.550 -0.055 0.000 0.331 31 Y C 0.708 176.153 175.900 -0.759 0.000 1.157 31 Y CA -0.739 56.991 58.100 -0.616 0.000 1.372 31 Y CB 1.016 38.937 38.460 -0.898 0.000 1.253 31 Y HN 0.244 nan 8.280 nan 0.000 0.536 32 S N 2.695 118.028 115.700 -0.612 0.000 2.502 32 S HA 0.219 4.654 4.470 -0.058 0.000 0.304 32 S C -0.391 173.866 174.600 -0.572 0.000 1.097 32 S CA -0.903 56.987 58.200 -0.516 0.000 1.045 32 S CB 0.601 63.663 63.200 -0.229 0.000 1.019 32 S HN 0.798 nan 8.310 nan 0.000 0.481 33 W N 1.405 122.666 121.300 -0.066 0.000 3.107 33 W HA 0.359 4.984 4.660 -0.058 0.000 0.293 33 W C 1.684 178.108 176.519 -0.159 0.000 1.239 33 W CA -0.211 57.036 57.345 -0.163 0.000 1.653 33 W CB 0.200 29.549 29.460 -0.186 0.000 1.068 33 W HN 1.015 nan 8.180 nan 0.000 0.615 34 G N 0.520 109.364 108.800 0.072 0.000 2.179 34 G HA2 -0.292 3.633 3.960 -0.058 0.000 0.260 34 G HA3 -0.292 3.633 3.960 -0.058 0.000 0.260 34 G C 0.228 175.149 174.900 0.035 0.000 0.977 34 G CA 0.849 45.970 45.100 0.034 0.000 0.641 34 G HN 0.265 nan 8.290 nan 0.000 0.533 35 T N -0.688 113.905 114.554 0.064 0.000 2.762 35 T HA 0.517 4.832 4.350 -0.058 0.000 0.301 35 T C -1.027 173.705 174.700 0.054 0.000 1.299 35 T CA -0.204 61.914 62.100 0.031 0.000 1.005 35 T CB 1.444 70.305 68.868 -0.012 0.000 1.377 35 T HN 0.114 nan 8.240 nan 0.000 0.504 36 E N 1.527 121.740 120.200 0.022 0.000 2.392 36 E HA 0.261 4.577 4.350 -0.058 0.000 0.259 36 E C 0.111 176.714 176.600 0.005 0.000 1.108 36 E CA -0.233 56.186 56.400 0.031 0.000 0.916 36 E CB 0.304 30.014 29.700 0.016 0.000 0.989 36 E HN 0.544 nan 8.360 nan 0.000 0.432 37 L N 1.878 123.118 121.223 0.029 0.000 2.559 37 L HA -0.183 4.122 4.340 -0.058 0.000 0.282 37 L C 1.319 178.164 176.870 -0.042 0.000 1.232 37 L CA 1.073 55.901 54.840 -0.019 0.000 0.885 37 L CB -0.268 41.820 42.059 0.050 0.000 1.131 37 L HN 0.913 nan 8.230 nan 0.000 0.498 38 S N -0.054 115.552 115.700 -0.157 0.000 2.929 38 S HA -0.184 4.252 4.470 -0.058 0.000 0.271 38 S C 0.268 174.786 174.600 -0.136 0.000 1.295 38 S CA 1.031 59.149 58.200 -0.137 0.000 1.277 38 S CB -1.325 62.005 63.200 0.216 0.000 1.557 38 S HN 0.741 nan 8.310 nan 0.000 0.666 39 E N 0.896 121.017 120.200 -0.132 0.000 2.349 39 E HA 0.518 4.833 4.350 -0.058 0.000 0.265 39 E C 0.210 176.715 176.600 -0.158 0.000 1.064 39 E CA -0.698 55.631 56.400 -0.118 0.000 0.886 39 E CB 0.924 30.579 29.700 -0.075 0.000 1.036 39 E HN 0.455 nan 8.360 nan 0.000 0.413 40 L N 2.281 123.420 121.223 -0.141 0.000 2.455 40 L HA 0.032 4.337 4.340 -0.058 0.000 0.272 40 L C 0.612 177.421 176.870 -0.102 0.000 1.174 40 L CA 0.433 55.192 54.840 -0.135 0.000 0.869 40 L CB 0.457 42.456 42.059 -0.100 0.000 1.130 40 L HN 0.555 nan 8.230 nan 0.000 0.474 41 T N 1.887 116.382 114.554 -0.100 0.000 2.847 41 T HA 0.424 4.739 4.350 -0.058 0.000 0.279 41 T C -1.879 172.804 174.700 -0.030 0.000 0.984 41 T CA -1.584 60.490 62.100 -0.043 0.000 0.988 41 T CB 0.923 69.809 68.868 0.030 0.000 1.040 41 T HN 0.453 nan 8.240 nan 0.000 0.528 42 P HA -0.010 nan 4.420 nan 0.000 0.215 42 P C 1.649 178.941 177.300 -0.015 0.000 1.153 42 P CA 0.902 63.994 63.100 -0.014 0.000 0.853 42 P CB -0.128 31.570 31.700 -0.003 0.000 0.788 43 I N -0.877 119.691 120.570 -0.003 0.000 2.208 43 I HA -0.221 3.915 4.170 -0.058 0.000 0.245 43 I C 2.418 178.498 176.117 -0.062 0.000 1.097 43 I CA 1.894 63.173 61.300 -0.036 0.000 1.363 43 I CB -1.070 36.883 38.000 -0.078 0.000 1.051 43 I HN 0.036 nan 8.210 nan 0.000 0.413 44 G N 0.310 109.055 108.800 -0.092 0.000 2.408 44 G HA2 -0.209 3.716 3.960 -0.058 0.000 0.217 44 G HA3 -0.209 3.716 3.960 -0.058 0.000 0.217 44 G C 1.711 176.587 174.900 -0.040 0.000 1.150 44 G CA 0.381 45.411 45.100 -0.117 0.000 0.776 44 G HN 0.226 nan 8.290 nan 0.000 0.542 45 M N 0.494 120.079 119.600 -0.026 0.000 2.117 45 M HA -0.081 4.365 4.480 -0.058 0.000 0.262 45 M C 2.419 178.749 176.300 0.050 0.000 1.065 45 M CA 1.263 56.566 55.300 0.004 0.000 1.114 45 M CB -0.422 32.164 32.600 -0.022 0.000 1.361 45 M HN 0.285 nan 8.290 nan 0.000 0.408 46 N N 0.276 118.999 118.700 0.038 0.000 2.166 46 N HA -0.191 4.515 4.740 -0.058 0.000 0.186 46 N C 1.638 177.215 175.510 0.112 0.000 1.019 46 N CA 1.391 54.501 53.050 0.099 0.000 0.856 46 N CB 0.040 38.558 38.487 0.052 0.000 0.993 46 N HN 0.518 nan 8.380 nan 0.000 0.426 47 Q N 0.108 119.934 119.800 0.044 0.000 2.084 47 Q HA -0.092 4.213 4.340 -0.058 0.000 0.202 47 Q C 1.738 177.754 176.000 0.026 0.000 0.978 47 Q CA 1.078 56.895 55.803 0.024 0.000 0.844 47 Q CB 0.086 28.829 28.738 0.007 0.000 0.898 47 Q HN 0.372 nan 8.270 nan 0.000 0.426 48 E N -0.092 120.136 120.200 0.048 0.000 2.107 48 E HA -0.172 4.143 4.350 -0.058 0.000 0.191 48 E C 1.778 178.415 176.600 0.061 0.000 0.982 48 E CA 0.755 57.184 56.400 0.047 0.000 0.809 48 E CB -0.287 29.454 29.700 0.068 0.000 0.756 48 E HN 0.410 nan 8.360 nan 0.000 0.459 49 Y N 2.831 123.122 120.300 -0.015 0.000 2.128 49 Y HA -0.207 4.316 4.550 -0.045 0.000 0.284 49 Y C 1.861 177.743 175.900 -0.029 0.000 1.154 49 Y CA 1.702 59.794 58.100 -0.014 0.000 1.149 49 Y CB -0.342 38.113 38.460 -0.008 0.000 0.976 49 Y HN -0.025 nan 8.280 nan 0.000 0.505 50 N N 0.423 119.016 118.700 -0.179 0.000 2.188 50 N HA -0.158 4.547 4.740 -0.058 0.000 0.184 50 N C 1.880 177.259 175.510 -0.219 0.000 1.018 50 N CA 1.357 54.245 53.050 -0.269 0.000 0.858 50 N CB -0.497 37.928 38.487 -0.103 0.000 0.989 50 N HN 0.434 nan 8.380 nan 0.000 0.426 51 L N 1.262 122.399 121.223 -0.143 0.000 2.046 51 L HA 0.001 4.307 4.340 -0.058 0.000 0.208 51 L C 2.115 178.886 176.870 -0.165 0.000 1.077 51 L CA 1.782 56.541 54.840 -0.135 0.000 0.747 51 L CB -1.171 40.828 42.059 -0.099 0.000 0.896 51 L HN 0.089 nan 8.230 nan 0.000 0.432 52 G N -0.228 108.466 108.800 -0.176 0.000 2.446 52 G HA2 -0.270 3.655 3.960 -0.058 0.000 0.217 52 G HA3 -0.270 3.655 3.960 -0.058 0.000 0.217 52 G C 1.621 176.380 174.900 -0.235 0.000 1.168 52 G CA 1.218 46.207 45.100 -0.185 0.000 0.771 52 G HN 0.457 nan 8.290 nan 0.000 0.551 53 L N -0.224 120.799 121.223 -0.332 0.000 2.083 53 L HA -0.143 4.162 4.340 -0.058 0.000 0.209 53 L C 3.170 179.907 176.870 -0.221 0.000 1.083 53 L CA 1.330 55.983 54.840 -0.310 0.000 0.752 53 L CB -0.451 41.371 42.059 -0.395 0.000 0.899 53 L HN 0.293 nan 8.230 nan 0.000 0.433 54 Q N -0.197 119.482 119.800 -0.201 0.000 2.119 54 Q HA -0.161 4.144 4.340 -0.058 0.000 0.201 54 Q C 2.330 178.231 176.000 -0.163 0.000 0.972 54 Q CA 1.219 56.921 55.803 -0.168 0.000 0.847 54 Q CB -0.116 28.530 28.738 -0.153 0.000 0.903 54 Q HN 0.493 nan 8.270 nan 0.000 0.433 55 L N 0.111 121.249 121.223 -0.141 0.000 2.141 55 L HA -0.138 4.168 4.340 -0.058 0.000 0.209 55 L C 2.570 179.396 176.870 -0.073 0.000 1.094 55 L CA 0.913 55.709 54.840 -0.072 0.000 0.763 55 L CB -0.290 41.756 42.059 -0.021 0.000 0.908 55 L HN 0.164 nan 8.230 nan 0.000 0.437 56 R N 0.787 121.200 120.500 -0.146 0.000 2.075 56 R HA -0.164 4.141 4.340 -0.058 0.000 0.232 56 R C 2.239 178.455 176.300 -0.140 0.000 1.126 56 R CA 1.404 57.399 56.100 -0.175 0.000 0.963 56 R CB 0.006 30.166 30.300 -0.234 0.000 0.858 56 R HN 0.227 nan 8.270 nan 0.000 0.435 57 K N -0.237 120.073 120.400 -0.150 0.000 2.147 57 K HA -0.180 4.105 4.320 -0.058 0.000 0.205 57 K C 2.272 178.778 176.600 -0.156 0.000 1.049 57 K CA 1.492 57.694 56.287 -0.141 0.000 0.936 57 K CB -0.090 32.325 32.500 -0.141 0.000 0.722 57 K HN 0.176 nan 8.250 nan 0.000 0.446 58 R N -0.147 120.231 120.500 -0.204 0.000 2.052 58 R HA -0.066 4.239 4.340 -0.058 0.000 0.224 58 R C 1.590 177.792 176.300 -0.164 0.000 1.149 58 R CA 1.190 57.114 56.100 -0.293 0.000 0.962 58 R CB -0.074 29.899 30.300 -0.546 0.000 0.856 58 R HN 0.115 nan 8.270 nan 0.000 0.433 59 Y N -0.183 120.175 120.300 0.098 0.000 2.517 59 Y HA 0.170 4.689 4.550 -0.052 0.000 0.281 59 Y C 1.663 177.600 175.900 0.062 0.000 1.125 59 Y CA 0.313 58.479 58.100 0.111 0.000 1.283 59 Y CB 0.255 38.708 38.460 -0.013 0.000 1.042 59 Y HN 0.089 nan 8.280 nan 0.000 0.547 60 I N -0.988 119.641 120.570 0.098 0.000 2.962 60 I HA -0.095 4.040 4.170 -0.058 0.000 0.246 60 I C 1.582 177.709 176.117 0.017 0.000 1.091 60 I CA 0.548 61.870 61.300 0.037 0.000 1.469 60 I CB -0.026 37.934 38.000 -0.067 0.000 1.324 60 I HN -0.084 nan 8.210 nan 0.000 0.461 61 D N 1.234 121.612 120.400 -0.036 0.000 2.097 61 D HA -0.181 4.424 4.640 -0.058 0.000 0.197 61 D C 1.962 178.221 176.300 -0.068 0.000 0.984 61 D CA 1.394 55.361 54.000 -0.054 0.000 0.826 61 D CB -0.068 40.682 40.800 -0.083 0.000 0.973 61 D HN 0.194 nan 8.370 nan 0.000 0.460 62 K N -0.667 119.666 120.400 -0.113 0.000 2.044 62 K HA -0.019 4.266 4.320 -0.058 0.000 0.204 62 K C 1.854 178.310 176.600 -0.241 0.000 1.045 62 K CA 0.663 56.807 56.287 -0.238 0.000 0.951 62 K CB -0.046 32.213 32.500 -0.401 0.000 0.738 62 K HN -0.031 nan 8.250 nan 0.000 0.443 63 F N 0.161 120.118 119.950 0.011 0.000 2.619 63 F HA 0.247 4.737 4.527 -0.062 0.000 0.293 63 F C 1.394 177.239 175.800 0.074 0.000 1.119 63 F CA 0.812 58.856 58.000 0.073 0.000 1.445 63 F CB 0.327 39.408 39.000 0.135 0.000 1.119 63 F HN 0.358 nan 8.300 nan 0.000 0.573 64 G N 1.095 110.025 108.800 0.218 0.000 2.203 64 G HA2 -0.346 3.579 3.960 -0.058 0.000 0.263 64 G HA3 -0.346 3.579 3.960 -0.058 0.000 0.263 64 G C 1.164 176.160 174.900 0.161 0.000 1.012 64 G CA 0.622 45.812 45.100 0.151 0.000 0.749 64 G HN 0.433 nan 8.290 nan 0.000 0.512 65 L N -0.883 120.461 121.223 0.200 0.000 2.046 65 L HA 0.348 4.654 4.340 -0.058 0.000 0.208 65 L C 1.373 178.307 176.870 0.107 0.000 1.077 65 L CA 1.737 56.655 54.840 0.129 0.000 0.747 65 L CB -0.065 42.044 42.059 0.083 0.000 0.896 65 L HN 0.394 nan 8.230 nan 0.000 0.432 66 L N 0.214 121.513 121.223 0.128 0.000 2.330 66 L HA 0.471 4.776 4.340 -0.058 0.000 0.271 66 L C -2.154 174.806 176.870 0.149 0.000 1.013 66 L CA -2.164 52.764 54.840 0.147 0.000 0.816 66 L CB 1.332 43.503 42.059 0.186 0.000 1.287 66 L HN -0.049 nan 8.230 nan 0.000 0.435 67 P HA 0.209 nan 4.420 nan 0.000 0.279 67 P C -0.268 177.163 177.300 0.219 0.000 1.276 67 P CA -0.490 62.710 63.100 0.167 0.000 0.801 67 P CB 0.834 32.623 31.700 0.149 0.000 1.127 68 E N -1.339 118.934 120.200 0.120 0.000 2.208 68 E HA -0.086 4.229 4.350 -0.058 0.000 0.193 68 E C 0.243 176.828 176.600 -0.024 0.000 0.988 68 E CA 0.904 57.284 56.400 -0.033 0.000 0.828 68 E CB -0.125 29.469 29.700 -0.176 0.000 0.763 68 E HN 0.499 nan 8.360 nan 0.000 0.478 69 H N -0.634 118.602 119.070 0.277 0.000 2.466 69 H HA 0.084 4.607 4.556 -0.055 0.000 0.338 69 H C -0.981 174.367 175.328 0.033 0.000 1.091 69 H CA -0.910 55.257 56.048 0.198 0.000 1.207 69 H CB 0.779 30.589 29.762 0.080 0.000 1.466 69 H HN 0.042 nan 8.280 nan 0.000 0.493 70 Y N 2.837 122.928 120.300 -0.348 0.000 2.620 70 Y HA 0.029 4.544 4.550 -0.058 0.000 0.330 70 Y C -0.396 175.336 175.900 -0.279 0.000 1.186 70 Y CA 0.010 57.652 58.100 -0.763 0.000 1.467 70 Y CB 0.345 38.213 38.460 -0.987 0.000 1.262 70 Y HN 0.292 nan 8.280 nan 0.000 0.550 71 V N 7.151 126.473 119.914 -0.987 0.000 2.383 71 V HA 0.104 4.189 4.120 -0.058 0.000 0.275 71 V C -0.276 175.220 176.094 -0.997 0.000 1.036 71 V CA -1.053 60.834 62.300 -0.688 0.000 0.889 71 V CB 1.056 32.659 31.823 -0.366 0.000 0.985 71 V HN 0.693 nan 8.190 nan 0.000 0.459 72 D N 4.365 124.477 120.400 -0.481 0.000 2.493 72 D HA 0.092 4.698 4.640 -0.058 0.000 0.240 72 D C 0.881 177.104 176.300 -0.128 0.000 1.142 72 D CA 0.653 54.533 54.000 -0.201 0.000 0.872 72 D CB 0.557 41.339 40.800 -0.030 0.000 1.173 72 D HN 0.678 nan 8.370 nan 0.000 0.467 73 Q N 0.021 119.854 119.800 0.056 0.000 2.465 73 Q HA -0.234 4.072 4.340 -0.058 0.000 0.248 73 Q C 0.944 177.036 176.000 0.154 0.000 0.819 73 Q CA 0.985 56.878 55.803 0.150 0.000 1.219 73 Q CB -1.766 26.978 28.738 0.010 0.000 1.472 73 Q HN 0.592 nan 8.270 nan 0.000 0.630 74 S N -0.882 114.861 115.700 0.072 0.000 2.478 74 S HA 0.228 4.663 4.470 -0.058 0.000 0.222 74 S C 0.746 175.559 174.600 0.355 0.000 1.008 74 S CA 0.103 58.370 58.200 0.112 0.000 0.928 74 S CB 0.458 63.581 63.200 -0.128 0.000 0.781 74 S HN 0.370 nan 8.310 nan 0.000 0.518 75 I N 1.283 122.110 120.570 0.429 0.000 2.466 75 I HA 0.396 4.531 4.170 -0.058 0.000 0.289 75 I C -1.458 174.731 176.117 0.119 0.000 1.026 75 I CA -1.013 60.460 61.300 0.288 0.000 1.078 75 I CB 1.927 40.100 38.000 0.288 0.000 1.249 75 I HN 0.145 nan 8.210 nan 0.000 0.429 76 Y N 7.139 127.199 120.300 -0.401 0.000 2.335 76 Y HA 0.613 5.128 4.550 -0.058 0.000 0.339 76 Y C -0.929 174.749 175.900 -0.370 0.000 0.987 76 Y CA -0.543 57.206 58.100 -0.586 0.000 1.140 76 Y CB 1.185 38.928 38.460 -1.194 0.000 1.173 76 Y HN 0.245 nan 8.280 nan 0.000 0.486 77 V N 8.149 127.571 119.914 -0.819 0.000 2.448 77 V HA 0.437 4.522 4.120 -0.058 0.000 0.295 77 V C -1.130 174.432 176.094 -0.887 0.000 1.025 77 V CA -0.823 61.052 62.300 -0.708 0.000 0.859 77 V CB 1.413 32.993 31.823 -0.405 0.000 0.988 77 V HN 0.653 nan 8.190 nan 0.000 0.431 78 L N 4.240 125.016 121.223 -0.744 0.000 2.381 78 L HA 0.819 5.124 4.340 -0.058 0.000 0.274 78 L C -0.296 176.411 176.870 -0.272 0.000 0.988 78 L CA 0.346 54.932 54.840 -0.424 0.000 0.824 78 L CB 2.138 44.123 42.059 -0.123 0.000 1.263 78 L HN 0.684 nan 8.230 nan 0.000 0.410 79 S N 2.055 117.644 115.700 -0.185 0.000 2.568 79 S HA 0.779 5.214 4.470 -0.058 0.000 0.302 79 S C -0.290 174.307 174.600 -0.006 0.000 1.082 79 S CA -0.160 57.961 58.200 -0.131 0.000 1.009 79 S CB 1.189 64.287 63.200 -0.170 0.000 1.069 79 S HN 0.936 nan 8.310 nan 0.000 0.500 80 S N 1.943 117.678 115.700 0.060 0.000 2.580 80 S HA 0.117 4.552 4.470 -0.058 0.000 0.266 80 S C 0.114 174.789 174.600 0.125 0.000 1.354 80 S CA -0.014 58.279 58.200 0.154 0.000 1.008 80 S CB -0.110 63.291 63.200 0.334 0.000 0.898 80 S HN 0.881 nan 8.310 nan 0.000 0.555 81 H N 1.135 120.243 119.070 0.064 0.000 2.768 81 H HA 0.366 4.887 4.556 -0.057 0.000 0.219 81 H C 0.256 175.608 175.328 0.041 0.000 1.898 81 H CA 0.476 56.544 56.048 0.033 0.000 1.313 81 H CB -0.805 28.969 29.762 0.020 0.000 1.701 81 H HN 0.817 nan 8.280 nan 0.000 0.534 82 T N -1.097 113.476 114.554 0.031 0.000 2.909 82 T HA 0.171 4.487 4.350 -0.058 0.000 0.299 82 T C 0.912 175.582 174.700 -0.049 0.000 1.073 82 T CA -1.098 61.022 62.100 0.033 0.000 0.999 82 T CB 1.423 70.366 68.868 0.125 0.000 1.098 82 T HN 0.238 nan 8.240 nan 0.000 0.477 83 N N 1.469 120.139 118.700 -0.051 0.000 2.104 83 N HA -0.124 4.582 4.740 -0.058 0.000 0.190 83 N C 2.136 177.598 175.510 -0.082 0.000 1.024 83 N CA 1.747 54.754 53.050 -0.072 0.000 0.853 83 N CB -0.442 38.011 38.487 -0.057 0.000 1.008 83 N HN 0.819 nan 8.380 nan 0.000 0.424 84 R N 0.460 120.900 120.500 -0.100 0.000 2.120 84 R HA -0.046 4.260 4.340 -0.058 0.000 0.234 84 R C 1.787 178.017 176.300 -0.117 0.000 1.123 84 R CA 1.834 57.837 56.100 -0.161 0.000 0.975 84 R CB -1.037 29.054 30.300 -0.349 0.000 0.866 84 R HN 0.285 nan 8.270 nan 0.000 0.446 85 T N -1.355 113.137 114.554 -0.104 0.000 2.978 85 T HA 0.083 4.399 4.350 -0.058 0.000 0.262 85 T C 2.079 176.730 174.700 -0.080 0.000 1.063 85 T CA 0.683 62.731 62.100 -0.088 0.000 1.140 85 T CB -0.231 68.551 68.868 -0.144 0.000 0.886 85 T HN 0.048 nan 8.240 nan 0.000 0.470 86 V N 1.564 121.425 119.914 -0.088 0.000 2.307 86 V HA -0.109 3.977 4.120 -0.058 0.000 0.245 86 V C 2.910 178.968 176.094 -0.060 0.000 1.045 86 V CA 1.325 63.569 62.300 -0.094 0.000 1.024 86 V CB -0.653 31.105 31.823 -0.109 0.000 0.651 86 V HN 0.365 nan 8.190 nan 0.000 0.449 87 V N -0.227 119.655 119.914 -0.053 0.000 2.490 87 V HA -0.219 3.866 4.120 -0.058 0.000 0.250 87 V C 2.554 178.647 176.094 -0.001 0.000 1.061 87 V CA 2.147 64.427 62.300 -0.033 0.000 1.064 87 V CB -0.581 31.214 31.823 -0.047 0.000 0.670 87 V HN 0.536 nan 8.190 nan 0.000 0.461 88 S N 0.270 115.975 115.700 0.008 0.000 2.368 88 S HA -0.175 4.261 4.470 -0.058 0.000 0.225 88 S C 2.250 176.909 174.600 0.099 0.000 1.030 88 S CA 1.457 59.691 58.200 0.058 0.000 0.999 88 S CB -0.460 62.794 63.200 0.090 0.000 0.844 88 S HN 0.661 nan 8.310 nan 0.000 0.459 89 A N 1.389 124.256 122.820 0.079 0.000 1.877 89 A HA -0.185 4.101 4.320 -0.058 0.000 0.216 89 A C 2.106 179.769 177.584 0.133 0.000 1.186 89 A CA 1.464 53.589 52.037 0.146 0.000 0.620 89 A CB -0.686 18.267 19.000 -0.077 0.000 0.822 89 A HN 0.541 nan 8.150 nan 0.000 0.443 90 Q N -0.282 119.556 119.800 0.065 0.000 2.061 90 Q HA -0.149 4.156 4.340 -0.058 0.000 0.204 90 Q C 2.488 178.559 176.000 0.118 0.000 0.984 90 Q CA 1.888 57.739 55.803 0.081 0.000 0.846 90 Q CB -0.252 28.512 28.738 0.043 0.000 0.902 90 Q HN 0.662 nan 8.270 nan 0.000 0.421 91 S N 1.141 116.901 115.700 0.099 0.000 2.368 91 S HA -0.116 4.319 4.470 -0.058 0.000 0.224 91 S C 1.890 176.592 174.600 0.169 0.000 1.029 91 S CA 0.787 59.062 58.200 0.124 0.000 0.988 91 S CB -0.276 62.978 63.200 0.091 0.000 0.838 91 S HN 0.328 nan 8.310 nan 0.000 0.462 92 L N 1.412 122.711 121.223 0.126 0.000 2.012 92 L HA -0.085 4.221 4.340 -0.058 0.000 0.210 92 L C 1.940 178.847 176.870 0.062 0.000 1.073 92 L CA 1.434 56.316 54.840 0.069 0.000 0.748 92 L CB -0.267 41.811 42.059 0.032 0.000 0.891 92 L HN 0.280 nan 8.230 nan 0.000 0.431 93 L N -0.889 120.396 121.223 0.103 0.000 2.275 93 L HA -0.190 4.116 4.340 -0.058 0.000 0.215 93 L C 2.472 179.414 176.870 0.122 0.000 1.119 93 L CA 0.985 55.878 54.840 0.088 0.000 0.790 93 L CB -0.329 41.770 42.059 0.067 0.000 0.919 93 L HN 0.368 nan 8.230 nan 0.000 0.443 94 M N -0.926 118.794 119.600 0.200 0.000 2.476 94 M HA -0.055 4.391 4.480 -0.058 0.000 0.262 94 M C 2.068 178.563 176.300 0.325 0.000 1.079 94 M CA 1.370 56.843 55.300 0.288 0.000 1.104 94 M CB -0.382 32.407 32.600 0.315 0.000 1.409 94 M HN 0.316 nan 8.290 nan 0.000 0.467 95 G N -0.080 108.836 108.800 0.194 0.000 2.510 95 G HA2 -0.072 3.853 3.960 -0.058 0.000 0.212 95 G HA3 -0.072 3.853 3.960 -0.058 0.000 0.212 95 G C 1.294 176.115 174.900 -0.133 0.000 1.151 95 G CA -0.018 45.024 45.100 -0.097 0.000 0.817 95 G HN 0.278 nan 8.290 nan 0.000 0.534 96 L N -0.603 120.553 121.223 -0.113 0.000 2.056 96 L HA 0.227 4.532 4.340 -0.058 0.000 0.207 96 L C 0.114 176.722 176.870 -0.437 0.000 1.078 96 L CA 1.028 55.724 54.840 -0.239 0.000 0.749 96 L CB -0.205 41.763 42.059 -0.152 0.000 0.901 96 L HN 0.208 nan 8.230 nan 0.000 0.433 97 Y N 0.482 120.760 120.300 -0.037 0.000 2.749 97 Y HA 0.425 4.945 4.550 -0.051 0.000 0.343 97 Y C -2.243 173.636 175.900 -0.034 0.000 1.015 97 Y CA -2.998 55.075 58.100 -0.045 0.000 1.270 97 Y CB 0.305 38.724 38.460 -0.069 0.000 1.097 97 Y HN 0.103 nan 8.280 nan 0.000 0.571 98 P HA 0.246 nan 4.420 nan 0.000 0.276 98 P C -0.227 177.149 177.300 0.127 0.000 1.261 98 P CA -0.546 62.635 63.100 0.136 0.000 0.800 98 P CB 0.843 32.612 31.700 0.114 0.000 1.066 99 A N 0.439 123.357 122.820 0.163 0.000 2.603 99 A HA 0.338 4.623 4.320 -0.058 0.000 0.235 99 A C 1.483 179.131 177.584 0.107 0.000 1.035 99 A CA 1.201 53.326 52.037 0.147 0.000 0.755 99 A CB -1.762 17.320 19.000 0.136 0.000 0.954 99 A HN 0.920 nan 8.150 nan 0.000 0.511 100 G N 0.856 109.718 108.800 0.103 0.000 2.232 100 G HA2 -0.233 3.692 3.960 -0.058 0.000 0.226 100 G HA3 -0.233 3.692 3.960 -0.058 0.000 0.226 100 G C 0.990 175.963 174.900 0.122 0.000 0.996 100 G CA 1.031 46.188 45.100 0.096 0.000 0.626 100 G HN 2.133 nan 8.290 nan 0.000 0.509 101 T N -0.812 113.816 114.554 0.123 0.000 3.023 101 T HA 0.543 4.858 4.350 -0.058 0.000 0.253 101 T C 1.512 176.345 174.700 0.222 0.000 1.038 101 T CA 1.269 63.479 62.100 0.184 0.000 0.962 101 T CB 0.626 69.553 68.868 0.098 0.000 1.018 101 T HN 1.383 nan 8.240 nan 0.000 0.521 102 G N 2.544 111.408 108.800 0.107 0.000 2.651 102 G HA2 0.513 4.438 3.960 -0.058 0.000 0.260 102 G HA3 0.513 4.438 3.960 -0.058 0.000 0.260 102 G C -2.751 172.187 174.900 0.062 0.000 1.216 102 G CA -1.273 43.850 45.100 0.039 0.000 0.913 102 G HN 0.221 nan 8.290 nan 0.000 0.535 103 P HA 0.284 nan 4.420 nan 0.000 0.274 103 P C -0.373 176.941 177.300 0.022 0.000 1.237 103 P CA -0.221 62.891 63.100 0.021 0.000 0.793 103 P CB 0.783 32.491 31.700 0.013 0.000 0.977 104 L N 1.965 123.192 121.223 0.007 0.000 2.334 104 L HA 0.620 4.925 4.340 -0.058 0.000 0.272 104 L C 0.621 177.494 176.870 0.005 0.000 1.020 104 L CA -0.978 53.867 54.840 0.008 0.000 0.812 104 L CB 1.004 43.061 42.059 -0.002 0.000 1.264 104 L HN 0.326 nan 8.230 nan 0.000 0.439 105 I N -2.060 118.515 120.570 0.009 0.000 3.170 105 I HA 0.866 5.001 4.170 -0.058 0.000 0.312 105 I C 0.926 177.046 176.117 0.005 0.000 1.085 105 I CA -0.574 60.730 61.300 0.007 0.000 0.999 105 I CB 1.449 39.456 38.000 0.011 0.000 1.233 105 I HN 0.708 nan 8.210 nan 0.000 0.467 106 G N 1.391 110.193 108.800 0.003 0.000 2.661 106 G HA2 -0.364 3.561 3.960 -0.058 0.000 0.327 106 G HA3 -0.364 3.561 3.960 -0.058 0.000 0.327 106 G C 0.143 175.044 174.900 0.001 0.000 1.320 106 G CA 0.826 45.927 45.100 0.003 0.000 0.997 106 G HN 1.362 nan 8.290 nan 0.000 0.543 107 D N 0.364 120.765 120.400 0.002 0.000 2.564 107 D HA 0.630 5.235 4.640 -0.058 0.000 0.226 107 D C 1.639 177.941 176.300 0.003 0.000 1.149 107 D CA 1.010 55.011 54.000 0.002 0.000 0.994 107 D CB -0.567 40.235 40.800 0.002 0.000 1.029 107 D HN 2.353 nan 8.370 nan 0.000 0.517 108 G N 0.381 109.183 108.800 0.002 0.000 2.225 108 G HA2 0.131 4.056 3.960 -0.058 0.000 0.267 108 G HA3 0.131 4.056 3.960 -0.058 0.000 0.267 108 G C 0.250 175.158 174.900 0.012 0.000 1.024 108 G CA 0.670 45.773 45.100 0.005 0.000 0.784 108 G HN 1.284 nan 8.290 nan 0.000 0.507 109 D N 1.066 121.473 120.400 0.012 0.000 2.225 109 D HA 0.668 5.273 4.640 -0.058 0.000 0.248 109 D C -1.622 174.691 176.300 0.022 0.000 1.096 109 D CA -1.123 52.888 54.000 0.017 0.000 0.863 109 D CB 0.850 41.659 40.800 0.014 0.000 1.156 109 D HN 0.256 nan 8.370 nan 0.000 0.450 110 P HA 0.302 nan 4.420 nan 0.000 0.271 110 P C 0.772 178.097 177.300 0.041 0.000 1.216 110 P CA 0.081 63.205 63.100 0.040 0.000 0.771 110 P CB 1.621 33.351 31.700 0.050 0.000 0.864 111 A N 4.609 127.455 122.820 0.044 0.000 1.933 111 A HA -0.044 4.241 4.320 -0.058 0.000 0.218 111 A C 1.152 178.773 177.584 0.061 0.000 1.175 111 A CA 1.294 53.358 52.037 0.045 0.000 0.628 111 A CB -0.640 18.386 19.000 0.043 0.000 0.814 111 A HN 0.596 nan 8.150 nan 0.000 0.444 112 I N -1.665 118.956 120.570 0.084 0.000 2.730 112 I HA 0.238 4.373 4.170 -0.058 0.000 0.298 112 I C -0.143 176.032 176.117 0.097 0.000 1.089 112 I CA -0.929 60.434 61.300 0.105 0.000 1.041 112 I CB 2.132 40.245 38.000 0.188 0.000 1.235 112 I HN 0.043 nan 8.210 nan 0.000 0.423 113 K N 3.759 124.200 120.400 0.068 0.000 2.527 113 K HA -0.059 4.227 4.320 -0.058 0.000 0.278 113 K C -0.153 176.493 176.600 0.077 0.000 0.981 113 K CA 0.706 57.026 56.287 0.055 0.000 1.009 113 K CB 0.243 32.759 32.500 0.027 0.000 0.895 113 K HN 0.660 nan 8.250 nan 0.000 0.493 114 D N 2.443 122.883 120.400 0.068 0.000 3.079 114 D HA -0.208 4.398 4.640 -0.058 0.000 0.214 114 D C -0.654 175.712 176.300 0.111 0.000 1.145 114 D CA 1.142 55.189 54.000 0.079 0.000 0.958 114 D CB -0.839 40.005 40.800 0.073 0.000 1.117 114 D HN 0.845 nan 8.370 nan 0.000 0.416 115 R N -1.442 119.125 120.500 0.112 0.000 3.333 115 R HA -0.242 4.063 4.340 -0.058 0.000 0.256 115 R C 0.346 176.730 176.300 0.140 0.000 1.010 115 R CA 0.706 56.873 56.100 0.112 0.000 0.680 115 R CB -2.148 28.208 30.300 0.094 0.000 1.102 115 R HN 0.348 nan 8.270 nan 0.000 0.440 116 F N 1.244 121.217 119.950 0.038 0.000 2.553 116 F HA 0.085 4.576 4.527 -0.061 0.000 0.356 116 F C 0.721 176.545 175.800 0.039 0.000 1.142 116 F CA 0.134 58.155 58.000 0.035 0.000 1.322 116 F CB 0.650 39.659 39.000 0.014 0.000 1.126 116 F HN 0.129 nan 8.300 nan 0.000 0.599 117 Q N 7.264 126.356 119.800 -1.181 0.000 2.394 117 Q HA 0.461 4.766 4.340 -0.058 0.000 0.259 117 Q C -2.812 172.379 176.000 -1.349 0.000 1.021 117 Q CA -2.528 52.729 55.803 -0.909 0.000 0.805 117 Q CB 1.269 29.746 28.738 -0.435 0.000 1.226 117 Q HN 0.262 nan 8.270 nan 0.000 0.476 118 P HA 0.257 nan 4.420 nan 0.000 0.276 118 P C -0.846 176.261 177.300 -0.321 0.000 1.230 118 P CA 0.112 63.034 63.100 -0.295 0.000 0.776 118 P CB 0.735 32.454 31.700 0.032 0.000 0.888 119 I N 4.562 124.968 120.570 -0.273 0.000 2.512 119 I HA 0.296 4.431 4.170 -0.058 0.000 0.287 119 I C -2.179 173.835 176.117 -0.173 0.000 1.069 119 I CA -2.518 58.555 61.300 -0.378 0.000 1.056 119 I CB 2.438 40.075 38.000 -0.606 0.000 1.229 119 I HN 0.180 nan 8.210 nan 0.000 0.429 120 P HA 0.319 nan 4.420 nan 0.000 0.271 120 P C -0.874 176.349 177.300 -0.129 0.000 1.216 120 P CA 0.093 63.151 63.100 -0.071 0.000 0.776 120 P CB 1.196 32.886 31.700 -0.018 0.000 0.881 121 I N 3.382 123.874 120.570 -0.130 0.000 2.418 121 I HA 0.291 4.426 4.170 -0.058 0.000 0.287 121 I C 0.477 176.489 176.117 -0.174 0.000 1.008 121 I CA -0.757 60.426 61.300 -0.195 0.000 1.104 121 I CB 1.588 39.492 38.000 -0.161 0.000 1.264 121 I HN 0.092 nan 8.210 nan 0.000 0.438 122 M N 4.446 123.904 119.600 -0.237 0.000 2.409 122 M HA 0.414 4.860 4.480 -0.058 0.000 0.329 122 M C 0.141 176.367 176.300 -0.124 0.000 1.180 122 M CA -0.454 54.759 55.300 -0.145 0.000 1.053 122 M CB 1.500 34.027 32.600 -0.121 0.000 1.586 122 M HN 0.592 nan 8.290 nan 0.000 0.461 123 T N 0.251 114.775 114.554 -0.051 0.000 2.856 123 T HA 0.733 5.048 4.350 -0.058 0.000 0.283 123 T C 0.048 174.792 174.700 0.073 0.000 1.008 123 T CA -0.913 61.180 62.100 -0.013 0.000 0.997 123 T CB 1.243 70.077 68.868 -0.056 0.000 0.992 123 T HN 0.519 nan 8.240 nan 0.000 0.454 124 L N 2.496 123.778 121.223 0.100 0.000 2.474 124 L HA 0.350 4.656 4.340 -0.058 0.000 0.259 124 L C 1.443 178.417 176.870 0.174 0.000 1.232 124 L CA -0.726 54.185 54.840 0.119 0.000 0.821 124 L CB 0.384 42.506 42.059 0.105 0.000 1.108 124 L HN 1.005 nan 8.230 nan 0.000 0.495 125 S N 0.087 115.833 115.700 0.077 0.000 2.614 125 S HA 0.278 4.714 4.470 -0.058 0.000 0.265 125 S C 0.944 175.478 174.600 -0.111 0.000 1.303 125 S CA -0.241 57.934 58.200 -0.043 0.000 1.000 125 S CB 1.409 64.567 63.200 -0.070 0.000 0.935 125 S HN 0.673 nan 8.310 nan 0.000 0.551 126 A N 1.165 123.766 122.820 -0.366 0.000 1.972 126 A HA -0.105 4.181 4.320 -0.058 0.000 0.219 126 A C 1.639 179.159 177.584 -0.107 0.000 1.169 126 A CA 1.665 53.569 52.037 -0.222 0.000 0.635 126 A CB -1.025 17.795 19.000 -0.299 0.000 0.810 126 A HN 0.976 nan 8.150 nan 0.000 0.446 127 D N -0.780 119.550 120.400 -0.116 0.000 2.340 127 D HA 0.088 4.694 4.640 -0.058 0.000 0.220 127 D C 0.724 176.964 176.300 -0.099 0.000 1.039 127 D CA 0.536 54.477 54.000 -0.099 0.000 0.866 127 D CB -0.670 40.072 40.800 -0.096 0.000 0.913 127 D HN 0.170 nan 8.370 nan 0.000 0.523 128 S N 0.113 115.773 115.700 -0.067 0.000 2.562 128 S HA 0.132 4.568 4.470 -0.058 0.000 0.281 128 S C 0.889 175.444 174.600 -0.075 0.000 1.333 128 S CA -0.472 57.696 58.200 -0.053 0.000 1.052 128 S CB 0.657 63.857 63.200 0.000 0.000 0.884 128 S HN 0.189 nan 8.310 nan 0.000 0.506 129 R N 2.727 123.161 120.500 -0.109 0.000 2.393 129 R HA 0.160 4.466 4.340 -0.058 0.000 0.244 129 R C 1.388 177.727 176.300 0.064 0.000 0.920 129 R CA -0.160 55.863 56.100 -0.128 0.000 1.076 129 R CB -0.079 29.968 30.300 -0.422 0.000 1.119 129 R HN 0.583 nan 8.270 nan 0.000 0.524 130 L N 0.579 121.822 121.223 0.033 0.000 2.005 130 L HA -0.033 4.273 4.340 -0.058 0.000 0.207 130 L C 1.687 178.578 176.870 0.035 0.000 1.072 130 L CA 1.925 56.781 54.840 0.027 0.000 0.744 130 L CB 0.049 42.115 42.059 0.012 0.000 0.895 130 L HN 0.092 nan 8.230 nan 0.000 0.433 131 I N -1.642 118.971 120.570 0.072 0.000 3.081 131 I HA 0.026 4.161 4.170 -0.058 0.000 0.274 131 I C 0.254 176.447 176.117 0.127 0.000 1.178 131 I CA 0.148 61.507 61.300 0.098 0.000 1.460 131 I CB 0.223 38.311 38.000 0.148 0.000 1.137 131 I HN 0.387 nan 8.210 nan 0.000 0.443 132 Q N -0.505 119.359 119.800 0.106 0.000 2.391 132 Q HA 0.346 4.652 4.340 -0.058 0.000 0.279 132 Q C -1.342 174.755 176.000 0.162 0.000 1.028 132 Q CA -0.785 55.050 55.803 0.054 0.000 0.836 132 Q CB 1.606 30.219 28.738 -0.208 0.000 1.414 132 Q HN -0.195 nan 8.270 nan 0.000 0.397 133 F N 2.240 122.147 119.950 -0.070 0.000 2.484 133 F HA 0.327 4.819 4.527 -0.058 0.000 0.360 133 F C -1.840 173.947 175.800 -0.022 0.000 1.101 133 F CA -1.763 56.225 58.000 -0.021 0.000 1.251 133 F CB 0.308 39.335 39.000 0.045 0.000 1.132 133 F HN 0.462 nan 8.300 nan 0.000 0.570 134 P HA -0.105 nan 4.420 nan 0.000 0.265 134 P C 0.578 177.971 177.300 0.156 0.000 1.187 134 P CA 0.430 63.558 63.100 0.046 0.000 0.766 134 P CB 0.298 31.977 31.700 -0.034 0.000 0.820 135 Y N 2.603 122.920 120.300 0.029 0.000 2.114 135 Y HA -0.365 4.151 4.550 -0.058 0.000 0.282 135 Y C 2.606 178.590 175.900 0.140 0.000 1.165 135 Y CA 2.705 60.861 58.100 0.094 0.000 1.148 135 Y CB -0.413 38.054 38.460 0.011 0.000 0.972 135 Y HN 0.462 nan 8.280 nan 0.000 0.504 136 E N 0.246 120.471 120.200 0.043 0.000 2.110 136 E HA -0.254 4.061 4.350 -0.058 0.000 0.193 136 E C 1.817 178.383 176.600 -0.057 0.000 0.988 136 E CA 1.673 58.038 56.400 -0.059 0.000 0.804 136 E CB -0.759 28.944 29.700 0.005 0.000 0.745 136 E HN 0.788 nan 8.360 nan 0.000 0.458 137 Q N -1.664 118.151 119.800 0.024 0.000 2.119 137 Q HA -0.071 4.234 4.340 -0.058 0.000 0.201 137 Q C 2.211 178.344 176.000 0.221 0.000 0.972 137 Q CA 1.375 57.229 55.803 0.085 0.000 0.847 137 Q CB -0.287 28.455 28.738 0.006 0.000 0.903 137 Q HN 0.767 nan 8.270 nan 0.000 0.433 138 Y N 1.500 121.861 120.300 0.102 0.000 2.128 138 Y HA -0.225 4.291 4.550 -0.057 0.000 0.284 138 Y C 1.744 177.528 175.900 -0.194 0.000 1.154 138 Y CA 1.409 59.506 58.100 -0.004 0.000 1.149 138 Y CB -0.384 38.069 38.460 -0.012 0.000 0.976 138 Y HN -0.004 nan 8.280 nan 0.000 0.505 139 L N -0.096 120.820 121.223 -0.512 0.000 2.083 139 L HA -0.203 4.103 4.340 -0.058 0.000 0.209 139 L C 2.788 179.390 176.870 -0.446 0.000 1.083 139 L CA 1.122 55.587 54.840 -0.624 0.000 0.752 139 L CB -1.081 40.673 42.059 -0.507 0.000 0.899 139 L HN 0.395 nan 8.230 nan 0.000 0.433 140 A N -0.207 122.454 122.820 -0.264 0.000 1.902 140 A HA -0.146 4.140 4.320 -0.058 0.000 0.217 140 A C 2.330 179.786 177.584 -0.213 0.000 1.181 140 A CA 1.699 53.622 52.037 -0.189 0.000 0.623 140 A CB -0.733 18.216 19.000 -0.085 0.000 0.818 140 A HN 0.201 nan 8.150 nan 0.000 0.443 141 V N 0.327 120.129 119.914 -0.186 0.000 2.295 141 V HA -0.261 3.824 4.120 -0.058 0.000 0.246 141 V C 2.572 178.467 176.094 -0.332 0.000 1.049 141 V CA 1.931 64.147 62.300 -0.140 0.000 1.024 141 V CB -0.806 30.912 31.823 -0.175 0.000 0.648 141 V HN 0.574 nan 8.190 nan 0.000 0.447 142 L N -0.239 120.594 121.223 -0.649 0.000 2.017 142 L HA -0.215 4.090 4.340 -0.058 0.000 0.208 142 L C 2.816 178.970 176.870 -1.194 0.000 1.073 142 L CA 1.809 56.030 54.840 -1.031 0.000 0.745 142 L CB -0.925 40.308 42.059 -1.377 0.000 0.894 142 L HN 0.228 nan 8.230 nan 0.000 0.432 143 K N -0.020 119.818 120.400 -0.938 0.000 2.063 143 K HA -0.222 4.063 4.320 -0.058 0.000 0.208 143 K C 2.031 178.401 176.600 -0.382 0.000 1.048 143 K CA 1.572 57.521 56.287 -0.564 0.000 0.928 143 K CB -0.386 31.960 32.500 -0.257 0.000 0.713 143 K HN 0.382 nan 8.250 nan 0.000 0.442 144 K N -1.350 118.820 120.400 -0.384 0.000 2.076 144 K HA -0.047 4.239 4.320 -0.058 0.000 0.204 144 K C 1.688 177.961 176.600 -0.546 0.000 1.051 144 K CA 1.612 57.630 56.287 -0.449 0.000 0.949 144 K CB -0.015 32.167 32.500 -0.530 0.000 0.726 144 K HN 0.401 nan 8.250 nan 0.000 0.443 145 Y N -1.295 118.832 120.300 -0.288 0.000 2.535 145 Y HA 0.097 4.613 4.550 -0.058 0.000 0.266 145 Y C 1.671 177.408 175.900 -0.273 0.000 1.088 145 Y CA -0.142 57.812 58.100 -0.242 0.000 1.285 145 Y CB 0.865 39.178 38.460 -0.245 0.000 1.166 145 Y HN -0.167 nan 8.280 nan 0.000 0.525 146 V N -1.955 117.779 119.914 -0.301 0.000 2.743 146 V HA -0.107 3.979 4.120 -0.058 0.000 0.237 146 V C 1.569 177.429 176.094 -0.390 0.000 1.113 146 V CA 0.807 62.866 62.300 -0.402 0.000 1.141 146 V CB -0.540 30.863 31.823 -0.701 0.000 0.873 146 V HN 0.146 nan 8.190 nan 0.000 0.486 147 Y N 1.411 121.339 120.300 -0.619 0.000 2.274 147 Y HA -0.069 4.446 4.550 -0.059 0.000 0.290 147 Y C 2.170 178.016 175.900 -0.089 0.000 1.145 147 Y CA 0.750 58.491 58.100 -0.598 0.000 1.203 147 Y CB -0.723 37.513 38.460 -0.373 0.000 0.984 147 Y HN 0.351 nan 8.280 nan 0.000 0.533 148 N N 0.074 118.823 118.700 0.082 0.000 2.270 148 N HA 0.004 4.709 4.740 -0.058 0.000 0.198 148 N C 0.331 175.908 175.510 0.112 0.000 1.117 148 N CA 0.354 53.466 53.050 0.103 0.000 0.845 148 N CB 0.019 38.527 38.487 0.035 0.000 0.980 148 N HN 0.197 nan 8.380 nan 0.000 0.486 149 S N 0.787 116.567 115.700 0.134 0.000 2.576 149 S HA 0.234 4.669 4.470 -0.058 0.000 0.276 149 S C -1.605 173.125 174.600 0.217 0.000 1.339 149 S CA -0.900 57.393 58.200 0.155 0.000 1.039 149 S CB 1.725 65.016 63.200 0.151 0.000 0.902 149 S HN -0.139 nan 8.310 nan 0.000 0.516 150 P HA -0.080 nan 4.420 nan 0.000 0.215 150 P C 1.078 178.502 177.300 0.207 0.000 1.153 150 P CA 1.256 64.451 63.100 0.159 0.000 0.853 150 P CB -0.002 31.768 31.700 0.117 0.000 0.788 151 E N -1.388 118.963 120.200 0.253 0.000 2.077 151 E HA -0.189 4.126 4.350 -0.058 0.000 0.193 151 E C 1.868 178.740 176.600 0.454 0.000 0.989 151 E CA 1.010 57.609 56.400 0.330 0.000 0.800 151 E CB -0.901 29.009 29.700 0.350 0.000 0.746 151 E HN 0.361 nan 8.360 nan 0.000 0.452 152 W N 1.410 122.887 121.300 0.296 0.000 2.379 152 W HA -0.153 4.471 4.660 -0.059 0.000 0.307 152 W C 1.786 178.434 176.519 0.216 0.000 1.200 152 W CA 1.462 59.011 57.345 0.339 0.000 1.297 152 W CB -0.131 29.496 29.460 0.279 0.000 1.140 152 W HN 0.175 nan 8.180 nan 0.000 0.507 153 Q N -0.058 119.967 119.800 0.375 0.000 2.084 153 Q HA -0.225 4.080 4.340 -0.058 0.000 0.202 153 Q C 1.839 177.893 176.000 0.090 0.000 0.978 153 Q CA 1.663 57.594 55.803 0.214 0.000 0.844 153 Q CB -0.418 28.427 28.738 0.179 0.000 0.898 153 Q HN 0.184 nan 8.270 nan 0.000 0.426 154 N N 0.773 119.523 118.700 0.083 0.000 2.084 154 N HA -0.167 4.538 4.740 -0.058 0.000 0.190 154 N C 1.570 177.029 175.510 -0.086 0.000 1.030 154 N CA 1.212 54.268 53.050 0.009 0.000 0.849 154 N CB -0.214 38.294 38.487 0.035 0.000 1.012 154 N HN 0.035 nan 8.380 nan 0.000 0.423 155 K N 0.649 120.958 120.400 -0.153 0.000 2.097 155 K HA 0.042 4.328 4.320 -0.058 0.000 0.205 155 K C 1.748 178.172 176.600 -0.295 0.000 1.050 155 K CA 1.280 57.336 56.287 -0.386 0.000 0.938 155 K CB -0.698 31.280 32.500 -0.870 0.000 0.718 155 K HN 0.073 nan 8.250 nan 0.000 0.442 156 T N 0.455 114.894 114.554 -0.192 0.000 2.684 156 T HA -0.165 4.150 4.350 -0.058 0.000 0.267 156 T C 2.135 176.759 174.700 -0.126 0.000 1.036 156 T CA 2.491 64.550 62.100 -0.068 0.000 1.148 156 T CB -0.400 68.500 68.868 0.053 0.000 0.863 156 T HN 0.497 nan 8.240 nan 0.000 0.436 157 K N 1.619 121.951 120.400 -0.114 0.000 2.097 157 K HA -0.097 4.188 4.320 -0.058 0.000 0.206 157 K C 1.998 178.476 176.600 -0.203 0.000 1.049 157 K CA 1.800 58.000 56.287 -0.145 0.000 0.933 157 K CB -0.899 31.550 32.500 -0.086 0.000 0.717 157 K HN 0.587 nan 8.250 nan 0.000 0.442 158 E N -0.605 119.478 120.200 -0.194 0.000 2.051 158 E HA -0.085 4.230 4.350 -0.058 0.000 0.192 158 E C 2.292 178.745 176.600 -0.245 0.000 0.991 158 E CA 1.089 57.369 56.400 -0.201 0.000 0.799 158 E CB -0.103 29.474 29.700 -0.204 0.000 0.748 158 E HN 0.619 nan 8.360 nan 0.000 0.449 159 A N 0.551 123.208 122.820 -0.271 0.000 2.132 159 A HA 0.222 4.507 4.320 -0.058 0.000 0.213 159 A C 2.190 179.329 177.584 -0.742 0.000 1.154 159 A CA 0.877 52.748 52.037 -0.277 0.000 0.753 159 A CB -0.068 18.947 19.000 0.025 0.000 0.826 159 A HN 0.269 nan 8.150 nan 0.000 0.469 160 A N 1.140 123.365 122.820 -0.992 0.000 1.948 160 A HA -0.090 4.196 4.320 -0.058 0.000 0.220 160 A C -0.019 176.950 177.584 -1.024 0.000 1.177 160 A CA 1.939 53.018 52.037 -1.597 0.000 0.636 160 A CB -1.607 16.915 19.000 -0.796 0.000 0.815 160 A HN 0.442 nan 8.150 nan 0.000 0.449 161 P HA -0.061 nan 4.420 nan 0.000 0.228 161 P C 0.691 177.713 177.300 -0.463 0.000 1.151 161 P CA 0.865 63.713 63.100 -0.420 0.000 0.770 161 P CB -0.037 31.480 31.700 -0.305 0.000 0.786 162 N N -1.938 116.355 118.700 -0.678 0.000 2.325 162 N HA 0.067 4.772 4.740 -0.058 0.000 0.182 162 N C 1.201 176.244 175.510 -0.777 0.000 1.088 162 N CA 0.296 52.772 53.050 -0.956 0.000 0.879 162 N CB -0.226 37.249 38.487 -1.688 0.000 0.983 162 N HN 0.055 nan 8.380 nan 0.000 0.471 163 F N 2.180 121.837 119.950 -0.490 0.000 2.095 163 F HA -0.074 4.418 4.527 -0.058 0.000 0.298 163 F C 2.538 178.286 175.800 -0.087 0.000 1.104 163 F CA 0.384 58.283 58.000 -0.169 0.000 1.232 163 F CB -1.303 37.661 39.000 -0.059 0.000 0.987 163 F HN -0.008 nan 8.300 nan 0.000 0.475 164 A N -0.098 122.768 122.820 0.076 0.000 1.883 164 A HA -0.265 4.020 4.320 -0.058 0.000 0.217 164 A C 2.367 179.973 177.584 0.038 0.000 1.186 164 A CA 2.091 54.156 52.037 0.047 0.000 0.624 164 A CB -0.887 18.112 19.000 -0.001 0.000 0.822 164 A HN 0.355 nan 8.150 nan 0.000 0.444 165 K N -1.450 118.926 120.400 -0.041 0.000 2.009 165 K HA -0.211 4.074 4.320 -0.058 0.000 0.210 165 K C 1.890 178.586 176.600 0.161 0.000 1.049 165 K CA 1.822 58.108 56.287 -0.002 0.000 0.929 165 K CB -0.310 32.122 32.500 -0.112 0.000 0.714 165 K HN 0.628 nan 8.250 nan 0.000 0.440 166 W N 1.598 122.949 121.300 0.085 0.000 2.363 166 W HA -0.153 4.473 4.660 -0.056 0.000 0.296 166 W C 2.306 178.858 176.519 0.056 0.000 1.212 166 W CA 0.994 58.384 57.345 0.075 0.000 1.260 166 W CB -1.090 28.426 29.460 0.095 0.000 1.131 166 W HN 0.421 nan 8.180 nan 0.000 0.530 167 Q N 0.364 120.327 119.800 0.272 0.000 2.084 167 Q HA -0.279 4.026 4.340 -0.058 0.000 0.202 167 Q C 2.271 178.343 176.000 0.120 0.000 0.978 167 Q CA 2.183 58.083 55.803 0.161 0.000 0.844 167 Q CB -0.252 28.558 28.738 0.121 0.000 0.898 167 Q HN 0.141 nan 8.270 nan 0.000 0.426 168 Q N 0.332 120.198 119.800 0.111 0.000 2.172 168 Q HA -0.072 4.233 4.340 -0.058 0.000 0.200 168 Q C 1.719 177.768 176.000 0.083 0.000 0.964 168 Q CA 1.469 57.319 55.803 0.080 0.000 0.855 168 Q CB -0.105 28.670 28.738 0.062 0.000 0.918 168 Q HN 0.565 nan 8.270 nan 0.000 0.444 169 I N -0.511 120.129 120.570 0.116 0.000 2.202 169 I HA -0.238 3.897 4.170 -0.058 0.000 0.242 169 I C 1.836 178.001 176.117 0.081 0.000 1.091 169 I CA 1.015 62.378 61.300 0.105 0.000 1.368 169 I CB -0.121 37.970 38.000 0.151 0.000 1.058 169 I HN 0.206 nan 8.210 nan 0.000 0.410 170 L N -0.455 120.826 121.223 0.098 0.000 2.307 170 L HA 0.150 4.455 4.340 -0.058 0.000 0.211 170 L C 1.954 178.857 176.870 0.055 0.000 1.099 170 L CA 0.866 55.748 54.840 0.070 0.000 0.816 170 L CB -0.477 41.629 42.059 0.078 0.000 0.952 170 L HN 0.531 nan 8.230 nan 0.000 0.455 171 G N -0.242 108.596 108.800 0.062 0.000 2.454 171 G HA2 -0.301 3.625 3.960 -0.058 0.000 0.225 171 G HA3 -0.301 3.625 3.960 -0.058 0.000 0.225 171 G C 0.247 175.180 174.900 0.055 0.000 1.138 171 G CA 0.183 45.312 45.100 0.050 0.000 0.667 171 G HN 0.419 nan 8.290 nan 0.000 0.512 172 N N 1.155 119.891 118.700 0.060 0.000 2.395 172 N HA 0.366 5.071 4.740 -0.058 0.000 0.246 172 N C 0.572 176.117 175.510 0.058 0.000 1.246 172 N CA 0.098 53.184 53.050 0.061 0.000 0.879 172 N CB 0.301 38.828 38.487 0.067 0.000 1.098 172 N HN 0.630 nan 8.380 nan 0.000 0.444 173 R N 2.128 122.657 120.500 0.047 0.000 2.538 173 R HA 0.042 4.347 4.340 -0.058 0.000 0.282 173 R C -0.782 175.525 176.300 0.013 0.000 1.009 173 R CA 0.299 56.420 56.100 0.034 0.000 1.063 173 R CB 0.096 30.413 30.300 0.028 0.000 0.945 173 R HN 0.497 nan 8.270 nan 0.000 0.414 174 I N 5.131 125.699 120.570 -0.003 0.000 2.495 174 I HA 0.067 4.203 4.170 -0.058 0.000 0.277 174 I C 0.341 176.338 176.117 -0.201 0.000 1.045 174 I CA -0.114 61.123 61.300 -0.105 0.000 1.135 174 I CB 1.307 39.308 38.000 0.003 0.000 1.241 174 I HN 0.732 nan 8.210 nan 0.000 0.469 175 S N 2.360 117.915 115.700 -0.242 0.000 2.780 175 S HA 0.615 5.050 4.470 -0.058 0.000 0.248 175 S C 0.476 174.978 174.600 -0.164 0.000 1.036 175 S CA -0.157 57.969 58.200 -0.123 0.000 1.061 175 S CB 1.332 64.527 63.200 -0.007 0.000 1.037 175 S HN 0.702 nan 8.310 nan 0.000 0.584 176 G N 0.290 108.817 108.800 -0.454 0.000 2.506 176 G HA2 0.451 4.377 3.960 -0.058 0.000 0.292 176 G HA3 0.451 4.377 3.960 -0.058 0.000 0.292 176 G C -0.078 174.661 174.900 -0.268 0.000 1.425 176 G CA -0.795 44.172 45.100 -0.222 0.000 0.788 176 G HN 0.124 nan 8.290 nan 0.000 0.490 177 L N 0.621 121.844 121.223 0.000 0.000 2.131 177 L HA -0.119 4.186 4.340 -0.058 0.000 0.210 177 L C 2.963 179.913 176.870 0.134 0.000 1.092 177 L CA 1.752 56.615 54.840 0.038 0.000 0.759 177 L CB -0.351 41.615 42.059 -0.155 0.000 0.903 177 L HN 0.753 nan 8.230 nan 0.000 0.435 178 N N -0.420 118.351 118.700 0.118 0.000 2.104 178 N HA -0.245 4.461 4.740 -0.058 0.000 0.190 178 N C 1.241 176.806 175.510 0.092 0.000 1.024 178 N CA 1.902 55.022 53.050 0.115 0.000 0.853 178 N CB -0.739 37.689 38.487 -0.099 0.000 1.008 178 N HN 0.264 nan 8.380 nan 0.000 0.424 179 D N 0.386 120.783 120.400 -0.006 0.000 2.178 179 D HA -0.028 4.577 4.640 -0.058 0.000 0.202 179 D C 2.112 178.413 176.300 0.002 0.000 0.974 179 D CA 0.534 54.528 54.000 -0.011 0.000 0.841 179 D CB -0.142 40.605 40.800 -0.088 0.000 0.953 179 D HN 0.152 nan 8.370 nan 0.000 0.478 180 V N 1.250 121.150 119.914 -0.023 0.000 2.295 180 V HA -0.208 3.877 4.120 -0.058 0.000 0.246 180 V C 2.536 178.659 176.094 0.049 0.000 1.049 180 V CA 1.067 63.370 62.300 0.005 0.000 1.024 180 V CB -0.336 31.518 31.823 0.052 0.000 0.648 180 V HN 0.179 nan 8.190 nan 0.000 0.447 181 I N -0.023 120.620 120.570 0.121 0.000 2.208 181 I HA -0.266 3.870 4.170 -0.058 0.000 0.245 181 I C 2.555 178.774 176.117 0.170 0.000 1.097 181 I CA 1.878 63.284 61.300 0.177 0.000 1.363 181 I CB -0.661 37.506 38.000 0.279 0.000 1.051 181 I HN 0.333 nan 8.210 nan 0.000 0.413 182 T N 0.677 115.330 114.554 0.165 0.000 2.652 182 T HA -0.170 4.146 4.350 -0.058 0.000 0.267 182 T C 1.917 176.696 174.700 0.131 0.000 1.039 182 T CA 2.005 64.206 62.100 0.169 0.000 1.153 182 T CB -0.410 68.550 68.868 0.154 0.000 0.863 182 T HN 0.395 nan 8.240 nan 0.000 0.428 183 V N 0.154 120.119 119.914 0.085 0.000 2.719 183 V HA 0.219 4.304 4.120 -0.058 0.000 0.252 183 V C 2.601 178.722 176.094 0.045 0.000 1.065 183 V CA 1.478 63.818 62.300 0.066 0.000 1.086 183 V CB -1.528 30.315 31.823 0.033 0.000 0.700 183 V HN 0.441 nan 8.190 nan 0.000 0.467 184 G N 0.573 109.390 108.800 0.027 0.000 2.442 184 G HA2 -0.356 3.570 3.960 -0.058 0.000 0.219 184 G HA3 -0.356 3.570 3.960 -0.058 0.000 0.219 184 G C 1.226 176.149 174.900 0.038 0.000 1.141 184 G CA 1.234 46.341 45.100 0.012 0.000 0.763 184 G HN 0.613 nan 8.290 nan 0.000 0.554 185 D N -0.282 120.161 120.400 0.071 0.000 2.144 185 D HA -0.095 4.511 4.640 -0.058 0.000 0.199 185 D C 2.601 178.902 176.300 0.002 0.000 0.984 185 D CA 0.930 54.962 54.000 0.052 0.000 0.834 185 D CB -0.004 40.858 40.800 0.104 0.000 0.955 185 D HN 0.164 nan 8.370 nan 0.000 0.465 186 V N 0.456 120.394 119.914 0.039 0.000 2.343 186 V HA -0.202 3.884 4.120 -0.058 0.000 0.247 186 V C 2.547 178.684 176.094 0.071 0.000 1.051 186 V CA 1.191 63.527 62.300 0.060 0.000 1.036 186 V CB -0.510 31.428 31.823 0.191 0.000 0.654 186 V HN 0.326 nan 8.190 nan 0.000 0.451 187 L N -0.761 120.505 121.223 0.072 0.000 2.141 187 L HA -0.121 4.184 4.340 -0.058 0.000 0.209 187 L C 2.357 179.243 176.870 0.026 0.000 1.094 187 L CA 1.405 56.281 54.840 0.060 0.000 0.763 187 L CB -0.466 41.610 42.059 0.029 0.000 0.908 187 L HN 0.267 nan 8.230 nan 0.000 0.437 188 I N -0.785 119.790 120.570 0.009 0.000 2.179 188 I HA -0.266 3.869 4.170 -0.058 0.000 0.242 188 I C 2.446 178.575 176.117 0.020 0.000 1.088 188 I CA 1.141 62.443 61.300 0.002 0.000 1.357 188 I CB -0.274 37.715 38.000 -0.019 0.000 1.051 188 I HN 0.012 nan 8.210 nan 0.000 0.409 189 V N 1.056 120.955 119.914 -0.024 0.000 2.343 189 V HA -0.292 3.793 4.120 -0.058 0.000 0.247 189 V C 2.737 178.869 176.094 0.063 0.000 1.051 189 V CA 1.930 64.193 62.300 -0.062 0.000 1.036 189 V CB -1.111 30.434 31.823 -0.462 0.000 0.654 189 V HN 0.494 nan 8.190 nan 0.000 0.451 190 A N -0.237 122.613 122.820 0.050 0.000 1.883 190 A HA -0.311 3.975 4.320 -0.058 0.000 0.217 190 A C 2.392 180.014 177.584 0.063 0.000 1.186 190 A CA 2.984 55.042 52.037 0.036 0.000 0.624 190 A CB -0.988 17.888 19.000 -0.208 0.000 0.822 190 A HN 0.630 nan 8.150 nan 0.000 0.444 191 Q N -1.117 118.711 119.800 0.047 0.000 2.084 191 Q HA 0.094 4.399 4.340 -0.058 0.000 0.202 191 Q C 2.430 178.451 176.000 0.036 0.000 0.978 191 Q CA 2.516 58.343 55.803 0.040 0.000 0.844 191 Q CB -1.344 27.410 28.738 0.026 0.000 0.898 191 Q HN 1.266 nan 8.270 nan 0.000 0.426 192 A N -0.202 122.642 122.820 0.041 0.000 2.070 192 A HA -0.068 4.217 4.320 -0.058 0.000 0.220 192 A C 1.653 179.126 177.584 -0.185 0.000 1.159 192 A CA 1.559 53.570 52.037 -0.043 0.000 0.656 192 A CB -0.333 18.665 19.000 -0.003 0.000 0.800 192 A HN 0.784 nan 8.150 nan 0.000 0.453 193 H N -1.827 117.274 119.070 0.052 0.000 2.542 193 H HA 0.388 4.913 4.556 -0.053 0.000 0.283 193 H C 1.327 176.681 175.328 0.044 0.000 1.059 193 H CA 0.299 56.387 56.048 0.066 0.000 1.162 193 H CB 0.306 30.157 29.762 0.147 0.000 1.539 193 H HN 0.513 nan 8.280 nan 0.000 0.543 194 G N 1.457 110.312 108.800 0.092 0.000 2.225 194 G HA2 -0.336 3.589 3.960 -0.058 0.000 0.267 194 G HA3 -0.336 3.589 3.960 -0.058 0.000 0.267 194 G C 0.045 174.983 174.900 0.063 0.000 1.024 194 G CA 0.095 45.232 45.100 0.061 0.000 0.784 194 G HN 0.350 nan 8.290 nan 0.000 0.507 195 K N 0.739 121.172 120.400 0.056 0.000 2.154 195 K HA 0.427 4.713 4.320 -0.058 0.000 0.264 195 K C -1.693 174.966 176.600 0.097 0.000 1.008 195 K CA -1.374 54.937 56.287 0.039 0.000 0.937 195 K CB 0.951 33.368 32.500 -0.139 0.000 1.002 195 K HN 0.150 nan 8.250 nan 0.000 0.469 196 P HA 0.075 nan 4.420 nan 0.000 0.272 196 P C -0.358 177.071 177.300 0.215 0.000 1.230 196 P CA -0.240 62.947 63.100 0.145 0.000 0.788 196 P CB 0.496 32.262 31.700 0.110 0.000 0.949 197 L N 2.232 123.542 121.223 0.145 0.000 2.461 197 L HA 0.170 4.475 4.340 -0.058 0.000 0.272 197 L C -1.715 175.229 176.870 0.123 0.000 1.197 197 L CA -1.633 53.297 54.840 0.149 0.000 0.836 197 L CB -0.803 41.309 42.059 0.089 0.000 1.105 197 L HN 0.292 nan 8.230 nan 0.000 0.477 198 P HA 0.021 nan 4.420 nan 0.000 0.266 198 P C -0.978 176.332 177.300 0.016 0.000 1.195 198 P CA -0.152 62.952 63.100 0.008 0.000 0.768 198 P CB 0.320 32.031 31.700 0.017 0.000 0.838 199 K N 1.810 122.205 120.400 -0.009 0.000 2.484 199 K HA 0.229 4.515 4.320 -0.058 0.000 0.280 199 K C 1.386 178.001 176.600 0.026 0.000 1.013 199 K CA 1.043 57.334 56.287 0.007 0.000 1.029 199 K CB -0.460 32.036 32.500 -0.007 0.000 0.902 199 K HN 0.818 nan 8.250 nan 0.000 0.481 200 G N 2.118 110.939 108.800 0.037 0.000 2.205 200 G HA2 -0.271 3.654 3.960 -0.058 0.000 0.261 200 G HA3 -0.271 3.654 3.960 -0.058 0.000 0.261 200 G C -0.279 174.666 174.900 0.074 0.000 0.980 200 G CA -0.106 45.024 45.100 0.051 0.000 0.632 200 G HN 0.468 nan 8.290 nan 0.000 0.533 201 L N 3.026 124.291 121.223 0.070 0.000 2.259 201 L HA 0.681 4.986 4.340 -0.058 0.000 0.288 201 L C 1.055 177.968 176.870 0.072 0.000 1.051 201 L CA 0.068 54.957 54.840 0.081 0.000 0.824 201 L CB 0.967 43.060 42.059 0.057 0.000 1.206 201 L HN 0.528 nan 8.230 nan 0.000 0.429 202 S N 2.612 118.363 115.700 0.086 0.000 2.600 202 S HA 0.090 4.525 4.470 -0.058 0.000 0.265 202 S C 0.892 175.528 174.600 0.060 0.000 1.325 202 S CA -0.189 58.054 58.200 0.072 0.000 1.002 202 S CB 1.057 64.305 63.200 0.080 0.000 0.921 202 S HN 0.713 nan 8.310 nan 0.000 0.554 203 Q N 0.649 120.480 119.800 0.051 0.000 2.124 203 Q HA -0.153 4.153 4.340 -0.058 0.000 0.202 203 Q C 2.021 178.047 176.000 0.043 0.000 0.977 203 Q CA 2.262 58.090 55.803 0.041 0.000 0.850 203 Q CB -0.477 28.283 28.738 0.037 0.000 0.901 203 Q HN 0.941 nan 8.270 nan 0.000 0.429 204 E N -0.497 119.737 120.200 0.056 0.000 2.051 204 E HA -0.229 4.087 4.350 -0.058 0.000 0.192 204 E C 1.173 177.828 176.600 0.091 0.000 0.991 204 E CA 1.486 57.927 56.400 0.068 0.000 0.799 204 E CB -0.087 29.658 29.700 0.075 0.000 0.748 204 E HN 0.403 nan 8.360 nan 0.000 0.449 205 D N 0.182 120.655 120.400 0.122 0.000 2.097 205 D HA -0.152 4.453 4.640 -0.058 0.000 0.195 205 D C 1.854 178.120 176.300 -0.057 0.000 0.989 205 D CA 1.453 55.548 54.000 0.158 0.000 0.827 205 D CB -0.404 40.544 40.800 0.247 0.000 0.966 205 D HN 0.317 nan 8.370 nan 0.000 0.456 206 A N 1.207 123.999 122.820 -0.048 0.000 1.883 206 A HA -0.210 4.075 4.320 -0.058 0.000 0.217 206 A C 1.855 179.397 177.584 -0.071 0.000 1.186 206 A CA 1.901 53.887 52.037 -0.084 0.000 0.624 206 A CB -0.487 18.502 19.000 -0.018 0.000 0.822 206 A HN 0.054 nan 8.150 nan 0.000 0.444 207 D N -0.952 119.437 120.400 -0.018 0.000 2.117 207 D HA -0.176 4.429 4.640 -0.058 0.000 0.197 207 D C 2.056 178.352 176.300 -0.006 0.000 0.987 207 D CA 1.586 55.585 54.000 -0.002 0.000 0.829 207 D CB -0.394 40.418 40.800 0.021 0.000 0.961 207 D HN 0.703 nan 8.370 nan 0.000 0.460 208 Q N -0.010 119.794 119.800 0.007 0.000 2.079 208 Q HA -0.093 4.212 4.340 -0.058 0.000 0.200 208 Q C 2.315 178.284 176.000 -0.052 0.000 0.974 208 Q CA 0.821 56.649 55.803 0.042 0.000 0.840 208 Q CB -0.031 28.826 28.738 0.197 0.000 0.898 208 Q HN 0.282 nan 8.270 nan 0.000 0.430 209 I N 0.325 120.740 120.570 -0.258 0.000 2.226 209 I HA -0.295 3.840 4.170 -0.058 0.000 0.245 209 I C 2.145 178.183 176.117 -0.131 0.000 1.100 209 I CA 0.995 62.076 61.300 -0.365 0.000 1.374 209 I CB -0.169 37.482 38.000 -0.582 0.000 1.057 209 I HN 0.265 nan 8.210 nan 0.000 0.413 210 I N 0.671 121.190 120.570 -0.084 0.000 2.226 210 I HA -0.275 3.860 4.170 -0.058 0.000 0.245 210 I C 2.763 178.895 176.117 0.025 0.000 1.100 210 I CA 1.275 62.563 61.300 -0.019 0.000 1.374 210 I CB -0.431 37.560 38.000 -0.014 0.000 1.057 210 I HN 0.180 nan 8.210 nan 0.000 0.413 211 A N 0.760 123.597 122.820 0.028 0.000 1.933 211 A HA -0.147 4.138 4.320 -0.058 0.000 0.218 211 A C 2.283 179.937 177.584 0.115 0.000 1.175 211 A CA 1.346 53.424 52.037 0.068 0.000 0.628 211 A CB -0.774 18.256 19.000 0.051 0.000 0.814 211 A HN 0.384 nan 8.150 nan 0.000 0.444 212 L N -0.756 120.517 121.223 0.084 0.000 2.141 212 L HA -0.135 4.171 4.340 -0.058 0.000 0.209 212 L C 2.722 179.713 176.870 0.202 0.000 1.094 212 L CA 1.582 56.494 54.840 0.120 0.000 0.763 212 L CB -0.631 41.474 42.059 0.078 0.000 0.908 212 L HN 0.356 nan 8.230 nan 0.000 0.437 213 T N -1.307 113.332 114.554 0.142 0.000 2.737 213 T HA -0.205 4.111 4.350 -0.058 0.000 0.265 213 T C 1.584 176.397 174.700 0.188 0.000 1.038 213 T CA 1.480 63.677 62.100 0.163 0.000 1.144 213 T CB -0.214 68.717 68.868 0.105 0.000 0.866 213 T HN 0.329 nan 8.240 nan 0.000 0.434 214 D N -0.079 120.416 120.400 0.158 0.000 2.104 214 D HA -0.134 4.471 4.640 -0.058 0.000 0.194 214 D C 1.864 178.278 176.300 0.191 0.000 0.994 214 D CA 1.068 55.154 54.000 0.144 0.000 0.830 214 D CB -0.333 40.535 40.800 0.113 0.000 0.959 214 D HN 0.525 nan 8.370 nan 0.000 0.452 215 W N 1.327 122.662 121.300 0.058 0.000 2.335 215 W HA -0.081 4.544 4.660 -0.059 0.000 0.311 215 W C 2.332 178.912 176.519 0.101 0.000 1.213 215 W CA 2.758 60.137 57.345 0.058 0.000 1.274 215 W CB -0.673 28.794 29.460 0.012 0.000 1.148 215 W HN 0.038 nan 8.180 nan 0.000 0.498 216 G N 0.566 109.569 108.800 0.337 0.000 2.418 216 G HA2 -0.269 3.656 3.960 -0.058 0.000 0.217 216 G HA3 -0.269 3.656 3.960 -0.058 0.000 0.217 216 G C 1.527 176.606 174.900 0.299 0.000 1.158 216 G CA 1.279 46.544 45.100 0.274 0.000 0.771 216 G HN 0.331 nan 8.290 nan 0.000 0.545 217 L N 0.643 122.024 121.223 0.263 0.000 2.017 217 L HA -0.073 4.232 4.340 -0.058 0.000 0.208 217 L C 3.413 180.424 176.870 0.236 0.000 1.073 217 L CA 1.136 56.146 54.840 0.283 0.000 0.745 217 L CB -0.383 41.816 42.059 0.233 0.000 0.894 217 L HN 0.312 nan 8.230 nan 0.000 0.432 218 A N -0.631 122.238 122.820 0.081 0.000 1.930 218 A HA -0.260 4.025 4.320 -0.058 0.000 0.217 218 A C 2.196 179.748 177.584 -0.053 0.000 1.175 218 A CA 1.666 53.714 52.037 0.019 0.000 0.627 218 A CB -0.489 18.478 19.000 -0.055 0.000 0.815 218 A HN 0.391 nan 8.150 nan 0.000 0.443 219 Q N 0.091 119.725 119.800 -0.277 0.000 2.124 219 Q HA -0.202 4.103 4.340 -0.058 0.000 0.202 219 Q C 2.027 177.965 176.000 -0.103 0.000 0.977 219 Q CA 2.149 57.734 55.803 -0.364 0.000 0.850 219 Q CB -0.516 27.671 28.738 -0.918 0.000 0.901 219 Q HN 0.754 nan 8.270 nan 0.000 0.429 220 Q N -1.291 118.492 119.800 -0.027 0.000 2.197 220 Q HA -0.151 4.154 4.340 -0.058 0.000 0.207 220 Q C 0.788 176.502 176.000 -0.477 0.000 0.984 220 Q CA 1.442 57.080 55.803 -0.275 0.000 0.869 220 Q CB -0.050 28.479 28.738 -0.349 0.000 0.906 220 Q HN 0.431 nan 8.270 nan 0.000 0.426 221 F N -0.934 118.965 119.950 -0.085 0.000 2.653 221 F HA 0.187 4.681 4.527 -0.055 0.000 0.304 221 F C 1.562 177.305 175.800 -0.095 0.000 1.092 221 F CA -0.175 57.764 58.000 -0.102 0.000 1.279 221 F CB 0.486 39.430 39.000 -0.094 0.000 1.044 221 F HN -0.198 nan 8.300 nan 0.000 0.564 222 K N 0.505 120.916 120.400 0.018 0.000 2.211 222 K HA -0.059 4.227 4.320 -0.058 0.000 0.203 222 K C 1.040 177.638 176.600 -0.004 0.000 1.050 222 K CA 0.392 56.681 56.287 0.003 0.000 0.945 222 K CB -0.112 32.375 32.500 -0.022 0.000 0.732 222 K HN 0.059 nan 8.250 nan 0.000 0.451 223 S N 0.402 116.074 115.700 -0.048 0.000 2.448 223 S HA 0.020 4.456 4.470 -0.058 0.000 0.279 223 S C 0.924 175.470 174.600 -0.089 0.000 1.195 223 S CA -0.446 57.716 58.200 -0.062 0.000 1.051 223 S CB 0.944 64.078 63.200 -0.112 0.000 0.948 223 S HN 0.346 nan 8.310 nan 0.000 0.493 224 Q N 4.105 123.881 119.800 -0.040 0.000 2.170 224 Q HA -0.138 4.167 4.340 -0.058 0.000 0.203 224 Q C 2.347 178.104 176.000 -0.406 0.000 0.976 224 Q CA 1.777 57.529 55.803 -0.084 0.000 0.858 224 Q CB -0.329 28.473 28.738 0.106 0.000 0.907 224 Q HN 0.879 nan 8.270 nan 0.000 0.433 225 K N -0.205 119.963 120.400 -0.387 0.000 2.026 225 K HA -0.093 4.192 4.320 -0.058 0.000 0.208 225 K C 1.906 178.163 176.600 -0.572 0.000 1.048 225 K CA 1.563 57.472 56.287 -0.630 0.000 0.929 225 K CB -1.231 31.137 32.500 -0.221 0.000 0.713 225 K HN 0.166 nan 8.250 nan 0.000 0.439 226 V N 1.512 121.139 119.914 -0.479 0.000 2.343 226 V HA -0.250 3.835 4.120 -0.058 0.000 0.247 226 V C 2.712 178.581 176.094 -0.375 0.000 1.051 226 V CA 2.332 64.324 62.300 -0.513 0.000 1.036 226 V CB -0.372 31.155 31.823 -0.493 0.000 0.654 226 V HN 0.622 nan 8.190 nan 0.000 0.451 227 S N -1.351 114.214 115.700 -0.226 0.000 2.370 227 S HA -0.252 4.183 4.470 -0.058 0.000 0.226 227 S C 1.839 176.348 174.600 -0.152 0.000 1.033 227 S CA 2.009 60.189 58.200 -0.033 0.000 1.011 227 S CB -0.451 62.769 63.200 0.034 0.000 0.852 227 S HN 0.706 nan 8.310 nan 0.000 0.457 228 Y N 1.777 121.830 120.300 -0.413 0.000 2.200 228 Y HA -0.035 4.480 4.550 -0.058 0.000 0.290 228 Y C 1.932 177.651 175.900 -0.303 0.000 1.137 228 Y CA 1.046 58.899 58.100 -0.412 0.000 1.163 228 Y CB -0.303 37.698 38.460 -0.765 0.000 0.988 228 Y HN 0.153 nan 8.280 nan 0.000 0.518 229 I N -0.213 120.232 120.570 -0.210 0.000 2.151 229 I HA -0.416 3.719 4.170 -0.058 0.000 0.243 229 I C 2.242 178.202 176.117 -0.262 0.000 1.080 229 I CA 1.952 63.141 61.300 -0.185 0.000 1.339 229 I CB -0.298 37.537 38.000 -0.275 0.000 1.039 229 I HN 0.345 nan 8.210 nan 0.000 0.409 230 M N -0.993 118.337 119.600 -0.450 0.000 2.486 230 M HA 0.082 4.527 4.480 -0.058 0.000 0.264 230 M C 1.852 178.016 176.300 -0.227 0.000 1.125 230 M CA 1.241 56.158 55.300 -0.638 0.000 1.144 230 M CB -0.013 32.159 32.600 -0.715 0.000 1.353 230 M HN 0.298 nan 8.290 nan 0.000 0.466 231 G N -1.027 107.637 108.800 -0.228 0.000 3.228 231 G HA2 0.207 4.132 3.960 -0.058 0.000 0.245 231 G HA3 0.207 4.132 3.960 -0.058 0.000 0.245 231 G C 1.288 176.015 174.900 -0.288 0.000 1.051 231 G CA 0.361 45.345 45.100 -0.193 0.000 0.809 231 G HN 0.471 nan 8.290 nan 0.000 0.531 232 G N 1.535 110.009 108.800 -0.543 0.000 2.440 232 G HA2 -0.211 3.714 3.960 -0.058 0.000 0.218 232 G HA3 -0.211 3.714 3.960 -0.058 0.000 0.218 232 G C 1.878 176.517 174.900 -0.436 0.000 1.154 232 G CA 1.491 46.076 45.100 -0.859 0.000 0.767 232 G HN 0.367 nan 8.290 nan 0.000 0.552 233 K N -0.192 120.028 120.400 -0.299 0.000 2.025 233 K HA 0.059 4.344 4.320 -0.058 0.000 0.207 233 K C 2.459 178.971 176.600 -0.147 0.000 1.049 233 K CA 1.059 57.249 56.287 -0.162 0.000 0.933 233 K CB -0.875 31.570 32.500 -0.091 0.000 0.714 233 K HN 0.310 nan 8.250 nan 0.000 0.438 234 L N 1.262 122.386 121.223 -0.165 0.000 2.093 234 L HA -0.084 4.221 4.340 -0.058 0.000 0.208 234 L C 2.155 178.913 176.870 -0.186 0.000 1.085 234 L CA 2.034 56.743 54.840 -0.218 0.000 0.755 234 L CB -1.065 40.859 42.059 -0.225 0.000 0.904 234 L HN 0.299 nan 8.230 nan 0.000 0.435 235 T N -0.105 114.365 114.554 -0.139 0.000 2.708 235 T HA -0.150 4.165 4.350 -0.058 0.000 0.266 235 T C 1.786 176.463 174.700 -0.038 0.000 1.037 235 T CA 1.549 63.606 62.100 -0.072 0.000 1.146 235 T CB -0.357 68.480 68.868 -0.051 0.000 0.865 235 T HN 0.376 nan 8.240 nan 0.000 0.435 236 N N 0.809 119.478 118.700 -0.053 0.000 2.166 236 N HA -0.084 4.621 4.740 -0.058 0.000 0.186 236 N C 2.074 177.574 175.510 -0.017 0.000 1.019 236 N CA 0.962 54.003 53.050 -0.016 0.000 0.856 236 N CB -0.227 38.250 38.487 -0.016 0.000 0.993 236 N HN 0.383 nan 8.380 nan 0.000 0.426 237 R N 0.690 121.159 120.500 -0.052 0.000 2.075 237 R HA 0.018 4.324 4.340 -0.058 0.000 0.232 237 R C 2.311 178.623 176.300 0.021 0.000 1.126 237 R CA 1.077 57.156 56.100 -0.034 0.000 0.963 237 R CB -0.050 30.196 30.300 -0.091 0.000 0.858 237 R HN 0.154 nan 8.270 nan 0.000 0.435 238 M N 0.047 119.649 119.600 0.002 0.000 2.117 238 M HA -0.165 4.281 4.480 -0.058 0.000 0.262 238 M C 2.216 178.593 176.300 0.129 0.000 1.065 238 M CA 1.645 57.020 55.300 0.124 0.000 1.114 238 M CB -0.203 32.458 32.600 0.101 0.000 1.361 238 M HN 0.199 nan 8.290 nan 0.000 0.408 239 I N -0.404 120.212 120.570 0.076 0.000 2.315 239 I HA -0.239 3.897 4.170 -0.058 0.000 0.248 239 I C 2.664 178.797 176.117 0.026 0.000 1.117 239 I CA 1.273 62.612 61.300 0.066 0.000 1.404 239 I CB -0.422 37.617 38.000 0.065 0.000 1.071 239 I HN 0.293 nan 8.210 nan 0.000 0.419 240 E N 0.817 121.027 120.200 0.016 0.000 2.110 240 E HA -0.253 4.062 4.350 -0.058 0.000 0.193 240 E C 1.649 178.221 176.600 -0.048 0.000 0.988 240 E CA 1.761 58.152 56.400 -0.015 0.000 0.804 240 E CB -0.350 29.346 29.700 -0.006 0.000 0.745 240 E HN 0.503 nan 8.360 nan 0.000 0.458 241 D N -0.155 120.244 120.400 -0.002 0.000 2.123 241 D HA -0.111 4.494 4.640 -0.058 0.000 0.196 241 D C 1.944 178.004 176.300 -0.400 0.000 0.992 241 D CA 1.051 55.011 54.000 -0.068 0.000 0.833 241 D CB -0.398 40.538 40.800 0.226 0.000 0.954 241 D HN 0.257 nan 8.370 nan 0.000 0.455 242 L N 1.357 122.453 121.223 -0.212 0.000 1.989 242 L HA -0.151 4.154 4.340 -0.058 0.000 0.211 242 L C 1.994 178.686 176.870 -0.298 0.000 1.071 242 L CA 1.408 56.088 54.840 -0.266 0.000 0.749 242 L CB -0.977 41.079 42.059 -0.005 0.000 0.890 242 L HN 0.038 nan 8.230 nan 0.000 0.431 243 N N -0.171 118.414 118.700 -0.191 0.000 2.149 243 N HA -0.177 4.528 4.740 -0.058 0.000 0.188 243 N C 1.488 176.868 175.510 -0.217 0.000 1.019 243 N CA 1.167 54.106 53.050 -0.184 0.000 0.857 243 N CB -0.469 37.950 38.487 -0.114 0.000 0.997 243 N HN 0.396 nan 8.380 nan 0.000 0.426 244 N N 0.902 119.465 118.700 -0.229 0.000 2.453 244 N HA -0.011 4.694 4.740 -0.058 0.000 0.183 244 N C 1.360 176.717 175.510 -0.255 0.000 1.041 244 N CA 0.519 53.446 53.050 -0.206 0.000 0.900 244 N CB -0.168 38.224 38.487 -0.158 0.000 0.961 244 N HN 0.234 nan 8.380 nan 0.000 0.443 245 A N -0.230 122.352 122.820 -0.397 0.000 2.119 245 A HA 0.083 4.368 4.320 -0.058 0.000 0.216 245 A C 2.025 179.486 177.584 -0.205 0.000 1.152 245 A CA 0.635 52.466 52.037 -0.344 0.000 0.708 245 A CB 0.135 18.801 19.000 -0.556 0.000 0.805 245 A HN 0.106 nan 8.150 nan 0.000 0.460 246 V N 0.655 120.416 119.914 -0.255 0.000 3.379 246 V HA -0.037 4.048 4.120 -0.058 0.000 0.249 246 V C 1.633 177.605 176.094 -0.203 0.000 1.184 246 V CA 1.237 63.359 62.300 -0.298 0.000 1.106 246 V CB -0.263 31.199 31.823 -0.602 0.000 0.826 246 V HN 0.795 nan 8.190 nan 0.000 0.465 247 N N 0.877 119.475 118.700 -0.171 0.000 2.336 247 N HA 0.202 4.907 4.740 -0.058 0.000 0.189 247 N C 1.397 176.856 175.510 -0.084 0.000 1.113 247 N CA 0.909 53.889 53.050 -0.116 0.000 0.858 247 N CB 0.606 39.029 38.487 -0.108 0.000 0.970 247 N HN 0.386 nan 8.380 nan 0.000 0.471 248 G N -1.089 107.659 108.800 -0.087 0.000 2.176 248 G HA2 -0.395 3.530 3.960 -0.058 0.000 0.253 248 G HA3 -0.395 3.530 3.960 -0.058 0.000 0.253 248 G C 1.207 176.063 174.900 -0.074 0.000 0.979 248 G CA 0.773 45.833 45.100 -0.067 0.000 0.641 248 G HN 0.791 nan 8.290 nan 0.000 0.530 249 K N -0.550 119.799 120.400 -0.084 0.000 2.148 249 K HA 0.579 4.864 4.320 -0.058 0.000 0.204 249 K C 1.449 177.996 176.600 -0.089 0.000 1.050 249 K CA 2.196 58.437 56.287 -0.077 0.000 0.942 249 K CB -0.074 32.382 32.500 -0.074 0.000 0.724 249 K HN 1.665 nan 8.250 nan 0.000 0.446 250 S N -1.076 114.562 115.700 -0.104 0.000 2.536 250 S HA 0.418 4.853 4.470 -0.058 0.000 0.287 250 S C -0.094 174.429 174.600 -0.128 0.000 1.101 250 S CA -0.393 57.735 58.200 -0.120 0.000 0.950 250 S CB 2.092 65.269 63.200 -0.038 0.000 1.056 250 S HN 0.157 nan 8.310 nan 0.000 0.481 251 K N 2.267 122.537 120.400 -0.217 0.000 2.358 251 K HA 0.258 4.543 4.320 -0.058 0.000 0.200 251 K C -0.550 176.005 176.600 -0.076 0.000 1.030 251 K CA -0.162 56.036 56.287 -0.148 0.000 1.097 251 K CB -0.544 31.853 32.500 -0.173 0.000 0.862 251 K HN 0.677 nan 8.250 nan 0.000 0.534 252 Y N 1.978 122.340 120.300 0.103 0.000 2.597 252 Y HA 0.059 4.575 4.550 -0.057 0.000 0.336 252 Y C 1.626 177.706 175.900 0.299 0.000 1.216 252 Y CA -0.267 57.948 58.100 0.193 0.000 1.463 252 Y CB 0.554 39.173 38.460 0.266 0.000 1.303 252 Y HN -0.180 nan 8.280 nan 0.000 0.576 253 K N 2.000 122.615 120.400 0.357 0.000 2.323 253 K HA 0.135 4.421 4.320 -0.058 0.000 0.197 253 K C 0.087 176.610 176.600 -0.127 0.000 1.043 253 K CA 0.567 56.979 56.287 0.207 0.000 0.997 253 K CB 0.356 32.913 32.500 0.095 0.000 0.807 253 K HN 0.773 nan 8.250 nan 0.000 0.497 254 M N 0.710 120.242 119.600 -0.114 0.000 2.421 254 M HA 0.160 4.606 4.480 -0.058 0.000 0.287 254 M C -1.572 174.621 176.300 -0.177 0.000 1.183 254 M CA -0.348 54.680 55.300 -0.454 0.000 0.916 254 M CB 2.398 34.814 32.600 -0.306 0.000 1.701 254 M HN 0.008 nan 8.290 nan 0.000 0.470 255 T N 0.985 115.412 114.554 -0.212 0.000 2.823 255 T HA 0.591 4.907 4.350 -0.058 0.000 0.279 255 T C -1.380 173.216 174.700 -0.173 0.000 0.998 255 T CA -0.516 61.520 62.100 -0.106 0.000 0.994 255 T CB 1.539 70.451 68.868 0.073 0.000 0.960 255 T HN 0.592 nan 8.240 nan 0.000 0.448 256 Y N 3.034 123.047 120.300 -0.478 0.000 2.329 256 Y HA 0.547 5.066 4.550 -0.052 0.000 0.328 256 Y C -2.303 173.295 175.900 -0.505 0.000 0.992 256 Y CA -2.762 55.116 58.100 -0.370 0.000 1.151 256 Y CB 0.987 39.303 38.460 -0.240 0.000 1.150 256 Y HN 0.742 nan 8.280 nan 0.000 0.450 257 Y N 3.714 124.044 120.300 0.050 0.000 2.369 257 Y HA 0.398 4.912 4.550 -0.059 0.000 0.337 257 Y C 0.536 176.318 175.900 -0.197 0.000 0.961 257 Y CA -0.543 57.481 58.100 -0.127 0.000 1.186 257 Y CB 1.676 40.147 38.460 0.017 0.000 1.139 257 Y HN 0.601 nan 8.280 nan 0.000 0.494 258 S N 2.881 118.370 115.700 -0.353 0.000 2.416 258 S HA 0.726 5.162 4.470 -0.058 0.000 0.287 258 S C 0.304 174.854 174.600 -0.083 0.000 1.139 258 S CA 0.073 58.126 58.200 -0.246 0.000 1.058 258 S CB -0.187 62.772 63.200 -0.402 0.000 0.967 258 S HN 0.969 nan 8.310 nan 0.000 0.495 259 G N 3.506 112.282 108.800 -0.041 0.000 3.137 259 G HA2 0.507 4.432 3.960 -0.058 0.000 0.196 259 G HA3 0.507 4.432 3.960 -0.058 0.000 0.196 259 G C -1.201 173.528 174.900 -0.285 0.000 1.135 259 G CA -0.506 44.536 45.100 -0.098 0.000 0.803 259 G HN 0.716 nan 8.290 nan 0.000 0.619 260 H N -0.535 118.586 119.070 0.084 0.000 2.908 260 H HA 0.240 4.762 4.556 -0.056 0.000 0.350 260 H C 0.524 175.834 175.328 -0.030 0.000 1.217 260 H CA 0.140 56.231 56.048 0.073 0.000 1.168 260 H CB 2.196 32.021 29.762 0.105 0.000 1.891 260 H HN 0.587 nan 8.280 nan 0.000 0.566 261 D N 0.541 120.988 120.400 0.077 0.000 2.133 261 D HA -0.175 4.430 4.640 -0.058 0.000 0.195 261 D C 1.853 178.090 176.300 -0.105 0.000 0.997 261 D CA 1.140 55.132 54.000 -0.014 0.000 0.840 261 D CB -0.493 40.305 40.800 -0.003 0.000 0.947 261 D HN 0.407 nan 8.370 nan 0.000 0.452 262 L N 0.154 121.319 121.223 -0.096 0.000 2.079 262 L HA -0.152 4.153 4.340 -0.058 0.000 0.210 262 L C 2.532 179.201 176.870 -0.336 0.000 1.081 262 L CA 1.742 56.405 54.840 -0.294 0.000 0.752 262 L CB -1.089 40.859 42.059 -0.185 0.000 0.896 262 L HN 0.128 nan 8.230 nan 0.000 0.433 263 T N 0.438 114.927 114.554 -0.107 0.000 2.708 263 T HA -0.149 4.166 4.350 -0.058 0.000 0.266 263 T C 2.017 176.640 174.700 -0.128 0.000 1.037 263 T CA 1.243 63.301 62.100 -0.070 0.000 1.146 263 T CB -0.294 68.608 68.868 0.057 0.000 0.865 263 T HN 0.189 nan 8.240 nan 0.000 0.435 264 L N 0.239 121.400 121.223 -0.103 0.000 2.027 264 L HA -0.027 4.278 4.340 -0.058 0.000 0.206 264 L C 2.549 179.279 176.870 -0.234 0.000 1.074 264 L CA 1.076 55.867 54.840 -0.082 0.000 0.745 264 L CB -0.631 41.451 42.059 0.040 0.000 0.898 264 L HN 0.221 nan 8.230 nan 0.000 0.433 265 L N -0.078 120.901 121.223 -0.407 0.000 2.012 265 L HA -0.239 4.066 4.340 -0.058 0.000 0.210 265 L C 2.790 179.276 176.870 -0.640 0.000 1.073 265 L CA 1.851 56.312 54.840 -0.631 0.000 0.748 265 L CB -0.650 40.754 42.059 -1.093 0.000 0.891 265 L HN 0.422 nan 8.230 nan 0.000 0.431 266 E N -0.368 119.411 120.200 -0.703 0.000 2.150 266 E HA -0.149 4.166 4.350 -0.058 0.000 0.193 266 E C 2.092 178.606 176.600 -0.143 0.000 0.985 266 E CA 1.391 57.623 56.400 -0.280 0.000 0.814 266 E CB -0.324 29.280 29.700 -0.161 0.000 0.752 266 E HN 0.299 nan 8.360 nan 0.000 0.466 267 V N 1.428 121.252 119.914 -0.150 0.000 2.323 267 V HA -0.220 3.866 4.120 -0.058 0.000 0.244 267 V C 2.555 178.615 176.094 -0.055 0.000 1.041 267 V CA 1.631 63.881 62.300 -0.083 0.000 1.025 267 V CB -0.373 31.417 31.823 -0.056 0.000 0.656 267 V HN 0.320 nan 8.190 nan 0.000 0.451 268 M N 0.541 120.082 119.600 -0.097 0.000 2.108 268 M HA -0.109 4.337 4.480 -0.058 0.000 0.261 268 M C 2.325 178.600 176.300 -0.042 0.000 1.066 268 M CA 2.161 57.406 55.300 -0.091 0.000 1.107 268 M CB -1.761 30.713 32.600 -0.210 0.000 1.356 268 M HN 0.464 nan 8.290 nan 0.000 0.406 269 G N -0.658 108.114 108.800 -0.045 0.000 2.408 269 G HA2 -0.170 3.755 3.960 -0.058 0.000 0.217 269 G HA3 -0.170 3.755 3.960 -0.058 0.000 0.217 269 G C 1.550 176.465 174.900 0.026 0.000 1.150 269 G CA 1.356 46.465 45.100 0.015 0.000 0.776 269 G HN 0.404 nan 8.290 nan 0.000 0.542 270 T N 1.256 115.817 114.554 0.011 0.000 2.788 270 T HA -0.006 4.309 4.350 -0.058 0.000 0.268 270 T C 2.222 176.974 174.700 0.086 0.000 1.044 270 T CA 0.620 62.741 62.100 0.035 0.000 1.139 270 T CB -0.157 68.711 68.868 0.001 0.000 0.867 270 T HN 0.140 nan 8.240 nan 0.000 0.454 271 L N 0.346 121.628 121.223 0.099 0.000 2.610 271 L HA 0.202 4.507 4.340 -0.058 0.000 0.232 271 L C 1.856 178.877 176.870 0.251 0.000 1.149 271 L CA 0.406 55.365 54.840 0.197 0.000 0.872 271 L CB -0.438 41.738 42.059 0.195 0.000 0.992 271 L HN 0.499 nan 8.230 nan 0.000 0.447 272 G N 0.492 109.385 108.800 0.155 0.000 2.136 272 G HA2 -0.248 3.677 3.960 -0.058 0.000 0.242 272 G HA3 -0.248 3.677 3.960 -0.058 0.000 0.242 272 G C 0.396 175.365 174.900 0.116 0.000 0.989 272 G CA 0.209 45.401 45.100 0.155 0.000 0.682 272 G HN 0.311 nan 8.290 nan 0.000 0.522 273 V N -2.153 117.807 119.914 0.077 0.000 2.572 273 V HA 0.524 4.610 4.120 -0.058 0.000 0.274 273 V C -1.600 174.481 176.094 -0.022 0.000 1.075 273 V CA -1.819 60.500 62.300 0.031 0.000 1.237 273 V CB 0.816 32.655 31.823 0.027 0.000 1.517 273 V HN 0.195 nan 8.190 nan 0.000 0.616 274 P HA 0.170 nan 4.420 nan 0.000 0.266 274 P C 0.151 177.408 177.300 -0.071 0.000 1.195 274 P CA 0.123 63.202 63.100 -0.035 0.000 0.768 274 P CB 1.301 33.006 31.700 0.009 0.000 0.838 275 L N 1.396 122.543 121.223 -0.126 0.000 2.456 275 L HA 0.119 4.425 4.340 -0.058 0.000 0.272 275 L C 2.007 178.842 176.870 -0.059 0.000 1.189 275 L CA 0.692 55.447 54.840 -0.141 0.000 0.846 275 L CB -0.275 41.658 42.059 -0.210 0.000 1.111 275 L HN 0.458 nan 8.230 nan 0.000 0.475 276 D N 0.763 121.146 120.400 -0.029 0.000 2.333 276 D HA 0.033 4.638 4.640 -0.058 0.000 0.208 276 D C 0.922 177.233 176.300 0.018 0.000 0.984 276 D CA 0.961 54.963 54.000 0.003 0.000 0.873 276 D CB 0.413 41.231 40.800 0.029 0.000 0.935 276 D HN 0.664 nan 8.370 nan 0.000 0.521 277 T N -3.002 111.564 114.554 0.020 0.000 2.900 277 T HA 0.606 4.921 4.350 -0.058 0.000 0.295 277 T C -0.337 174.381 174.700 0.030 0.000 1.044 277 T CA 0.054 62.178 62.100 0.040 0.000 0.995 277 T CB 1.722 70.623 68.868 0.055 0.000 1.072 277 T HN 0.669 nan 8.240 nan 0.000 0.473 278 A N 4.022 126.863 122.820 0.036 0.000 2.520 278 A HA 0.550 4.835 4.320 -0.058 0.000 0.245 278 A C -2.248 175.344 177.584 0.013 0.000 1.072 278 A CA -1.026 51.027 52.037 0.027 0.000 0.761 278 A CB -0.892 18.134 19.000 0.043 0.000 1.004 278 A HN 0.744 nan 8.150 nan 0.000 0.499 279 P HA 0.174 nan 4.420 nan 0.000 0.263 279 P C 0.695 177.949 177.300 -0.077 0.000 1.195 279 P CA 0.645 63.770 63.100 0.040 0.000 0.762 279 P CB 0.637 32.373 31.700 0.060 0.000 0.799 280 G N 2.476 111.214 108.800 -0.102 0.000 2.621 280 G HA2 0.219 4.145 3.960 -0.058 0.000 0.271 280 G HA3 0.219 4.145 3.960 -0.058 0.000 0.271 280 G C -0.852 173.922 174.900 -0.210 0.000 1.236 280 G CA -0.404 44.560 45.100 -0.228 0.000 0.958 280 G HN 0.297 nan 8.290 nan 0.000 0.512 281 Y N -0.279 119.971 120.300 -0.082 0.000 2.702 281 Y HA 0.257 4.768 4.550 -0.066 0.000 0.336 281 Y C 1.394 177.236 175.900 -0.097 0.000 1.235 281 Y CA 0.696 58.732 58.100 -0.107 0.000 1.492 281 Y CB 0.487 38.907 38.460 -0.066 0.000 1.308 281 Y HN 1.006 nan 8.280 nan 0.000 0.589 282 A N 1.666 124.529 122.820 0.072 0.000 2.847 282 A HA -0.244 4.041 4.320 -0.058 0.000 0.263 282 A C 0.813 178.364 177.584 -0.054 0.000 1.391 282 A CA 0.729 52.770 52.037 0.006 0.000 0.866 282 A CB -2.144 16.862 19.000 0.010 0.000 1.057 282 A HN 0.531 nan 8.150 nan 0.000 0.673 283 S N 1.387 117.043 115.700 -0.074 0.000 2.573 283 S HA 0.462 4.898 4.470 -0.058 0.000 0.277 283 S C 0.409 174.936 174.600 -0.121 0.000 1.346 283 S CA 0.361 58.473 58.200 -0.147 0.000 1.034 283 S CB 0.315 63.457 63.200 -0.096 0.000 0.879 283 S HN 1.047 nan 8.310 nan 0.000 0.528 284 N N 1.287 119.855 118.700 -0.219 0.000 2.405 284 N HA 0.426 5.131 4.740 -0.058 0.000 0.274 284 N C -1.735 173.731 175.510 -0.073 0.000 1.170 284 N CA -0.762 52.228 53.050 -0.100 0.000 0.848 284 N CB 1.578 40.005 38.487 -0.100 0.000 1.629 284 N HN 0.556 nan 8.380 nan 0.000 0.481 285 L N 0.079 121.347 121.223 0.074 0.000 2.386 285 L HA 0.618 4.924 4.340 -0.058 0.000 0.271 285 L C -1.385 175.545 176.870 0.099 0.000 0.993 285 L CA -0.451 54.482 54.840 0.155 0.000 0.819 285 L CB 1.860 44.063 42.059 0.241 0.000 1.294 285 L HN 0.603 nan 8.230 nan 0.000 0.414 286 E N 4.980 125.239 120.200 0.098 0.000 2.234 286 E HA 0.483 4.799 4.350 -0.058 0.000 0.266 286 E C -1.141 175.522 176.600 0.104 0.000 0.877 286 E CA -0.274 56.166 56.400 0.066 0.000 0.758 286 E CB 2.417 32.152 29.700 0.058 0.000 1.170 286 E HN 0.556 nan 8.360 nan 0.000 0.415 287 M N 2.340 121.988 119.600 0.081 0.000 2.080 287 M HA 0.284 4.729 4.480 -0.058 0.000 0.350 287 M C -0.490 175.847 176.300 0.062 0.000 1.173 287 M CA -0.132 55.236 55.300 0.113 0.000 1.052 287 M CB 0.925 33.611 32.600 0.143 0.000 1.577 287 M HN 0.336 nan 8.290 nan 0.000 0.455 288 E N 2.941 123.194 120.200 0.089 0.000 2.156 288 E HA 0.453 4.768 4.350 -0.058 0.000 0.279 288 E C -1.379 175.204 176.600 -0.028 0.000 0.965 288 E CA -0.766 55.608 56.400 -0.044 0.000 0.789 288 E CB 2.289 31.996 29.700 0.010 0.000 1.098 288 E HN 0.391 nan 8.360 nan 0.000 0.397 289 L N 4.206 125.357 121.223 -0.120 0.000 2.305 289 L HA 0.396 4.701 4.340 -0.058 0.000 0.284 289 L C -1.745 175.031 176.870 -0.156 0.000 1.013 289 L CA -0.384 54.464 54.840 0.014 0.000 0.819 289 L CB 0.373 42.525 42.059 0.155 0.000 1.227 289 L HN 0.426 nan 8.230 nan 0.000 0.417 290 Y N 3.671 124.040 120.300 0.116 0.000 2.446 290 Y HA 0.563 5.076 4.550 -0.061 0.000 0.338 290 Y C -0.138 175.812 175.900 0.084 0.000 1.055 290 Y CA -0.572 57.579 58.100 0.084 0.000 1.101 290 Y CB 1.774 40.260 38.460 0.042 0.000 1.221 290 Y HN 0.477 nan 8.280 nan 0.000 0.460 291 K N 1.137 121.640 120.400 0.171 0.000 2.376 291 K HA 0.611 4.896 4.320 -0.058 0.000 0.257 291 K C -1.507 175.056 176.600 -0.061 0.000 0.939 291 K CA -0.236 56.014 56.287 -0.062 0.000 0.809 291 K CB 1.077 33.547 32.500 -0.051 0.000 1.121 291 K HN 0.949 nan 8.250 nan 0.000 0.425 292 D N 3.406 123.716 120.400 -0.151 0.000 2.404 292 D HA 0.470 5.075 4.640 -0.058 0.000 0.267 292 D C 0.618 176.831 176.300 -0.144 0.000 1.194 292 D CA -0.113 53.829 54.000 -0.095 0.000 0.910 292 D CB 0.633 41.400 40.800 -0.054 0.000 1.090 292 D HN 0.902 nan 8.370 nan 0.000 0.511 293 G N -0.001 108.718 108.800 -0.135 0.000 2.543 293 G HA2 -0.067 3.858 3.960 -0.058 0.000 0.286 293 G HA3 -0.067 3.858 3.960 -0.058 0.000 0.286 293 G C 1.178 175.950 174.900 -0.215 0.000 1.153 293 G CA 1.113 46.140 45.100 -0.123 0.000 0.968 293 G HN 1.401 nan 8.290 nan 0.000 0.544 294 D N -0.142 120.165 120.400 -0.155 0.000 2.339 294 D HA 0.638 5.243 4.640 -0.058 0.000 0.217 294 D C 1.518 177.696 176.300 -0.204 0.000 1.050 294 D CA 1.487 55.410 54.000 -0.127 0.000 0.856 294 D CB -0.311 40.488 40.800 -0.001 0.000 0.922 294 D HN 1.860 nan 8.370 nan 0.000 0.518 295 I N 0.203 120.604 120.570 -0.283 0.000 2.342 295 I HA 0.698 4.834 4.170 -0.058 0.000 0.291 295 I C -0.727 175.175 176.117 -0.359 0.000 1.010 295 I CA -1.019 60.167 61.300 -0.190 0.000 1.308 295 I CB -0.087 37.858 38.000 -0.092 0.000 1.400 295 I HN 0.264 nan 8.210 nan 0.000 0.488 296 Y N 4.224 124.551 120.300 0.045 0.000 2.341 296 Y HA 0.663 5.178 4.550 -0.059 0.000 0.338 296 Y C 0.781 176.723 175.900 0.071 0.000 0.965 296 Y CA -0.658 57.480 58.100 0.064 0.000 1.108 296 Y CB 2.264 40.752 38.460 0.048 0.000 1.180 296 Y HN 0.813 nan 8.280 nan 0.000 0.458 297 T N -0.208 114.488 114.554 0.236 0.000 2.893 297 T HA 0.848 5.164 4.350 -0.058 0.000 0.291 297 T C -1.121 173.727 174.700 0.246 0.000 1.028 297 T CA -0.826 61.381 62.100 0.180 0.000 0.995 297 T CB 1.524 70.447 68.868 0.092 0.000 1.051 297 T HN 0.304 nan 8.240 nan 0.000 0.470 298 V N 2.142 122.161 119.914 0.175 0.000 2.680 298 V HA 0.643 4.728 4.120 -0.058 0.000 0.309 298 V C -0.272 175.910 176.094 0.147 0.000 1.052 298 V CA -0.934 61.477 62.300 0.186 0.000 0.908 298 V CB 1.926 33.830 31.823 0.136 0.000 1.001 298 V HN 0.930 nan 8.190 nan 0.000 0.431 299 K N 3.429 123.949 120.400 0.200 0.000 2.385 299 K HA 0.676 4.961 4.320 -0.058 0.000 0.248 299 K C -1.543 175.204 176.600 0.246 0.000 0.955 299 K CA -0.816 55.557 56.287 0.143 0.000 0.816 299 K CB 2.962 35.467 32.500 0.008 0.000 1.250 299 K HN 0.422 nan 8.250 nan 0.000 0.434 300 L N 2.440 123.831 121.223 0.280 0.000 2.343 300 L HA 0.450 4.755 4.340 -0.058 0.000 0.278 300 L C -0.984 176.099 176.870 0.356 0.000 0.996 300 L CA -0.676 54.325 54.840 0.269 0.000 0.831 300 L CB 1.382 43.549 42.059 0.179 0.000 1.232 300 L HN 0.599 nan 8.230 nan 0.000 0.413 301 R N 3.950 124.607 120.500 0.262 0.000 2.387 301 R HA 0.379 4.685 4.340 -0.058 0.000 0.314 301 R C -2.021 174.361 176.300 0.137 0.000 0.958 301 R CA -0.478 55.688 56.100 0.109 0.000 0.846 301 R CB 1.635 31.908 30.300 -0.045 0.000 1.147 301 R HN 0.544 nan 8.270 nan 0.000 0.447 302 Y N 5.038 125.330 120.300 -0.014 0.000 2.346 302 Y HA 0.235 4.759 4.550 -0.043 0.000 0.332 302 Y C -0.688 175.190 175.900 -0.037 0.000 0.985 302 Y CA -0.891 57.202 58.100 -0.013 0.000 1.112 302 Y CB 1.275 39.737 38.460 0.005 0.000 1.170 302 Y HN 0.849 nan 8.280 nan 0.000 0.447 303 N N 4.348 122.614 118.700 -0.723 0.000 2.714 303 N HA -0.202 4.503 4.740 -0.058 0.000 0.252 303 N C 0.864 176.218 175.510 -0.260 0.000 1.014 303 N CA 1.859 54.586 53.050 -0.539 0.000 0.735 303 N CB -1.150 36.936 38.487 -0.669 0.000 0.924 303 N HN 1.408 nan 8.380 nan 0.000 0.540 304 G N -3.006 105.666 108.800 -0.213 0.000 2.176 304 G HA2 -0.313 3.613 3.960 -0.058 0.000 0.253 304 G HA3 -0.313 3.613 3.960 -0.058 0.000 0.253 304 G C -0.151 174.637 174.900 -0.186 0.000 0.979 304 G CA 0.636 45.627 45.100 -0.182 0.000 0.641 304 G HN 0.563 nan 8.290 nan 0.000 0.530 305 K N -0.847 119.461 120.400 -0.154 0.000 2.422 305 K HA 0.636 4.921 4.320 -0.058 0.000 0.251 305 K C -0.593 175.959 176.600 -0.081 0.000 0.933 305 K CA -1.046 55.176 56.287 -0.110 0.000 0.798 305 K CB 1.481 33.981 32.500 -0.001 0.000 1.238 305 K HN 0.310 nan 8.250 nan 0.000 0.428 306 Y N 0.187 120.533 120.300 0.076 0.000 2.397 306 Y HA 0.304 4.826 4.550 -0.047 0.000 0.335 306 Y C 0.715 176.662 175.900 0.078 0.000 1.213 306 Y CA -0.359 57.790 58.100 0.083 0.000 1.391 306 Y CB 0.710 39.213 38.460 0.071 0.000 1.293 306 Y HN 0.251 nan 8.280 nan 0.000 0.557 307 V N 2.367 122.448 119.914 0.278 0.000 2.495 307 V HA 0.588 4.673 4.120 -0.058 0.000 0.298 307 V C -0.120 176.043 176.094 0.115 0.000 1.031 307 V CA -1.430 60.968 62.300 0.163 0.000 0.871 307 V CB 1.195 33.100 31.823 0.136 0.000 0.988 307 V HN 0.665 nan 8.190 nan 0.000 0.432 308 K N 5.441 125.884 120.400 0.071 0.000 2.263 308 K HA 0.658 4.943 4.320 -0.058 0.000 0.282 308 K C -0.467 176.133 176.600 -0.001 0.000 1.089 308 K CA -0.303 56.001 56.287 0.028 0.000 0.907 308 K CB 0.140 32.652 32.500 0.021 0.000 1.148 308 K HN 0.688 nan 8.250 nan 0.000 0.470 309 L N 2.850 124.049 121.223 -0.040 0.000 2.464 309 L HA 0.162 4.468 4.340 -0.058 0.000 0.264 309 L C -1.092 175.691 176.870 -0.146 0.000 1.199 309 L CA -1.825 52.945 54.840 -0.117 0.000 0.818 309 L CB 1.221 43.134 42.059 -0.243 0.000 1.102 309 L HN 0.472 nan 8.230 nan 0.000 0.473 310 P HA -0.166 nan 4.420 nan 0.000 0.219 310 P C 1.258 178.474 177.300 -0.141 0.000 1.146 310 P CA 1.323 64.363 63.100 -0.100 0.000 0.808 310 P CB 0.042 31.731 31.700 -0.018 0.000 0.779 311 I N -6.817 113.585 120.570 -0.280 0.000 3.793 311 I HA 0.197 4.332 4.170 -0.058 0.000 0.315 311 I C 0.795 176.834 176.117 -0.130 0.000 1.275 311 I CA 0.125 61.304 61.300 -0.201 0.000 1.214 311 I CB -0.511 37.321 38.000 -0.281 0.000 1.018 311 I HN -0.189 nan 8.210 nan 0.000 0.439 312 M N 2.385 121.914 119.600 -0.119 0.000 2.359 312 M HA 0.244 4.689 4.480 -0.058 0.000 0.322 312 M C -0.009 176.260 176.300 -0.053 0.000 1.166 312 M CA -0.629 54.625 55.300 -0.077 0.000 1.067 312 M CB 1.059 33.618 32.600 -0.069 0.000 1.523 312 M HN 0.197 nan 8.290 nan 0.000 0.467 313 D N 1.311 121.683 120.400 -0.047 0.000 2.478 313 D HA 0.272 4.877 4.640 -0.058 0.000 0.274 313 D C 0.924 177.203 176.300 -0.036 0.000 1.234 313 D CA -0.316 53.661 54.000 -0.038 0.000 1.069 313 D CB 0.153 40.931 40.800 -0.037 0.000 1.113 313 D HN 0.510 nan 8.370 nan 0.000 0.571 314 K N -0.598 119.784 120.400 -0.030 0.000 2.360 314 K HA -0.117 4.168 4.320 -0.058 0.000 0.201 314 K C 1.469 178.049 176.600 -0.033 0.000 1.046 314 K CA 1.480 57.753 56.287 -0.024 0.000 0.945 314 K CB -1.353 31.136 32.500 -0.019 0.000 0.750 314 K HN 0.618 nan 8.250 nan 0.000 0.464 315 N N 0.793 119.460 118.700 -0.055 0.000 2.276 315 N HA 0.020 4.725 4.740 -0.058 0.000 0.212 315 N C -0.738 174.695 175.510 -0.127 0.000 1.127 315 N CA -0.167 52.832 53.050 -0.085 0.000 0.834 315 N CB 0.380 38.806 38.487 -0.101 0.000 1.014 315 N HN 0.324 nan 8.380 nan 0.000 0.491 316 N N 0.872 119.520 118.700 -0.088 0.000 2.740 316 N HA -0.154 4.551 4.740 -0.058 0.000 0.248 316 N C -1.046 174.383 175.510 -0.135 0.000 1.062 316 N CA 1.239 54.234 53.050 -0.091 0.000 0.704 316 N CB -1.482 36.956 38.487 -0.082 0.000 0.968 316 N HN 0.450 nan 8.380 nan 0.000 0.547 317 S N -1.686 113.951 115.700 -0.106 0.000 2.564 317 S HA 0.853 5.288 4.470 -0.058 0.000 0.274 317 S C 0.028 174.598 174.600 -0.049 0.000 1.124 317 S CA -0.296 57.851 58.200 -0.088 0.000 0.869 317 S CB 3.165 66.291 63.200 -0.124 0.000 1.105 317 S HN 0.665 nan 8.310 nan 0.000 0.472 318 C N 0.129 119.418 119.300 -0.018 0.000 3.291 318 C HA 0.929 5.354 4.460 -0.058 0.000 0.316 318 C C 0.275 175.285 174.990 0.033 0.000 1.391 318 C CA -0.365 58.649 59.018 -0.006 0.000 1.394 318 C CB 0.807 28.532 27.740 -0.025 0.000 1.744 318 C HN 1.317 nan 8.230 nan 0.000 0.461 319 S N 0.731 116.456 115.700 0.041 0.000 2.585 319 S HA 0.320 4.755 4.470 -0.058 0.000 0.273 319 S C 0.702 175.353 174.600 0.085 0.000 1.339 319 S CA -0.162 58.083 58.200 0.075 0.000 1.028 319 S CB 0.735 63.977 63.200 0.069 0.000 0.906 319 S HN 1.466 nan 8.310 nan 0.000 0.528 320 L N 1.072 122.363 121.223 0.114 0.000 2.083 320 L HA -0.042 4.263 4.340 -0.058 0.000 0.209 320 L C 1.755 178.662 176.870 0.062 0.000 1.083 320 L CA 1.968 56.859 54.840 0.085 0.000 0.752 320 L CB -1.165 40.932 42.059 0.063 0.000 0.899 320 L HN 0.769 nan 8.230 nan 0.000 0.433 321 D N 0.073 120.511 120.400 0.063 0.000 2.104 321 D HA -0.205 4.400 4.640 -0.058 0.000 0.194 321 D C 2.192 178.527 176.300 0.059 0.000 0.994 321 D CA 1.688 55.719 54.000 0.051 0.000 0.830 321 D CB -0.226 40.605 40.800 0.052 0.000 0.959 321 D HN 0.516 nan 8.370 nan 0.000 0.452 322 A N 0.885 123.741 122.820 0.061 0.000 1.902 322 A HA -0.117 4.168 4.320 -0.058 0.000 0.217 322 A C 2.332 179.973 177.584 0.096 0.000 1.181 322 A CA 0.792 52.867 52.037 0.063 0.000 0.623 322 A CB -0.796 18.226 19.000 0.036 0.000 0.818 322 A HN 0.255 nan 8.150 nan 0.000 0.443 323 L N -0.293 120.985 121.223 0.091 0.000 2.046 323 L HA -0.223 4.082 4.340 -0.058 0.000 0.208 323 L C 2.249 179.217 176.870 0.163 0.000 1.077 323 L CA 1.659 56.581 54.840 0.135 0.000 0.747 323 L CB -0.499 41.625 42.059 0.108 0.000 0.896 323 L HN 0.422 nan 8.230 nan 0.000 0.432 324 N N 0.575 119.338 118.700 0.104 0.000 2.069 324 N HA -0.219 4.486 4.740 -0.058 0.000 0.191 324 N C 1.960 177.522 175.510 0.087 0.000 1.031 324 N CA 2.143 55.241 53.050 0.080 0.000 0.852 324 N CB -0.339 38.175 38.487 0.045 0.000 1.018 324 N HN 0.363 nan 8.380 nan 0.000 0.423 325 K N 0.740 121.196 120.400 0.095 0.000 2.057 325 K HA -0.156 4.129 4.320 -0.058 0.000 0.207 325 K C 2.032 178.706 176.600 0.124 0.000 1.049 325 K CA 1.339 57.679 56.287 0.088 0.000 0.931 325 K CB -1.411 31.137 32.500 0.081 0.000 0.714 325 K HN 0.304 nan 8.250 nan 0.000 0.440 326 Y N 0.192 120.510 120.300 0.030 0.000 2.145 326 Y HA -0.169 4.346 4.550 -0.058 0.000 0.286 326 Y C 2.451 178.380 175.900 0.049 0.000 1.145 326 Y CA 2.495 60.617 58.100 0.036 0.000 1.148 326 Y CB -0.265 38.220 38.460 0.042 0.000 0.981 326 Y HN 0.275 nan 8.280 nan 0.000 0.507 327 M N 0.631 120.275 119.600 0.073 0.000 2.175 327 M HA -0.129 4.316 4.480 -0.058 0.000 0.264 327 M C 2.318 178.616 176.300 -0.003 0.000 1.063 327 M CA 2.442 57.747 55.300 0.008 0.000 1.119 327 M CB -1.078 31.572 32.600 0.083 0.000 1.377 327 M HN 0.405 nan 8.290 nan 0.000 0.415 328 Q N -0.409 119.399 119.800 0.014 0.000 2.096 328 Q HA -0.170 4.135 4.340 -0.058 0.000 0.204 328 Q C 2.241 178.219 176.000 -0.037 0.000 0.982 328 Q CA 2.686 58.492 55.803 0.004 0.000 0.850 328 Q CB -1.965 26.780 28.738 0.012 0.000 0.901 328 Q HN 0.870 nan 8.270 nan 0.000 0.422 329 S N -0.049 115.612 115.700 -0.065 0.000 2.382 329 S HA -0.098 4.337 4.470 -0.058 0.000 0.228 329 S C 2.103 176.599 174.600 -0.173 0.000 1.027 329 S CA 1.316 59.450 58.200 -0.110 0.000 0.991 329 S CB -0.499 62.642 63.200 -0.098 0.000 0.823 329 S HN 0.653 nan 8.310 nan 0.000 0.469 330 I N 2.430 122.888 120.570 -0.187 0.000 2.226 330 I HA -0.183 3.952 4.170 -0.058 0.000 0.245 330 I C 2.466 178.518 176.117 -0.109 0.000 1.100 330 I CA 1.216 62.434 61.300 -0.137 0.000 1.374 330 I CB -0.618 37.344 38.000 -0.064 0.000 1.057 330 I HN 0.318 nan 8.210 nan 0.000 0.413 331 N N 1.143 119.828 118.700 -0.024 0.000 2.084 331 N HA -0.204 4.501 4.740 -0.058 0.000 0.190 331 N C 2.021 177.466 175.510 -0.108 0.000 1.030 331 N CA 2.002 55.053 53.050 0.003 0.000 0.849 331 N CB -0.595 37.948 38.487 0.094 0.000 1.012 331 N HN 0.505 nan 8.380 nan 0.000 0.423 332 E N 1.760 121.889 120.200 -0.118 0.000 2.153 332 E HA -0.171 4.144 4.350 -0.058 0.000 0.194 332 E C 1.866 178.323 176.600 -0.237 0.000 0.988 332 E CA 1.467 57.786 56.400 -0.135 0.000 0.811 332 E CB -0.596 29.039 29.700 -0.108 0.000 0.746 332 E HN 0.473 nan 8.360 nan 0.000 0.466 333 K N -1.733 118.440 120.400 -0.378 0.000 2.147 333 K HA 0.003 4.289 4.320 -0.058 0.000 0.205 333 K C -0.245 175.845 176.600 -0.849 0.000 1.049 333 K CA 0.833 56.726 56.287 -0.657 0.000 0.936 333 K CB -0.134 31.822 32.500 -0.907 0.000 0.722 333 K HN 0.348 nan 8.250 nan 0.000 0.446 334 F N 0.000 119.708 119.950 -0.404 0.000 2.286 334 F HA 0.000 4.492 4.527 -0.058 0.000 0.279 334 F CA 0.000 57.722 58.000 -0.464 0.000 1.383 334 F CB 0.000 38.435 39.000 -0.941 0.000 1.145 334 F HN 0.000 nan 8.300 nan 0.000 0.574