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 1kto_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGNGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSQM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.097 176.117 -0.033 0.000 1.063 1 I CA 0.000 61.246 61.300 -0.090 0.000 1.566 1 I CB 0.000 37.811 38.000 -0.314 0.000 1.214 2 T N 2.123 116.655 114.554 -0.037 0.000 2.771 2 T HA 0.836 5.186 4.350 -0.000 0.000 0.291 2 T C 0.176 174.864 174.700 -0.021 0.000 0.954 2 T CA 0.315 62.408 62.100 -0.013 0.000 1.045 2 T CB 0.928 69.790 68.868 -0.009 0.000 0.917 2 T HN 1.221 nan 8.240 nan 0.000 0.484 3 G N 1.788 110.590 108.800 0.003 0.000 2.494 3 G HA2 0.509 4.469 3.960 -0.000 0.000 0.308 3 G HA3 0.509 4.469 3.960 -0.000 0.000 0.308 3 G C -1.222 173.708 174.900 0.050 0.000 1.263 3 G CA -0.690 44.416 45.100 0.009 0.000 0.840 3 G HN 0.558 nan 8.290 nan 0.000 0.479 4 T N 1.416 116.028 114.554 0.097 0.000 2.767 4 T HA 0.585 4.934 4.350 -0.000 0.000 0.284 4 T C 0.244 175.034 174.700 0.149 0.000 0.973 4 T CA -0.108 62.068 62.100 0.127 0.000 0.996 4 T CB 1.298 70.272 68.868 0.177 0.000 0.927 4 T HN 0.478 nan 8.240 nan 0.000 0.456 5 S N 2.700 118.462 115.700 0.103 0.000 2.531 5 S HA 0.484 4.954 4.470 -0.000 0.000 0.279 5 S C 0.538 175.205 174.600 0.112 0.000 1.305 5 S CA -0.363 57.894 58.200 0.095 0.000 1.058 5 S CB 0.812 64.041 63.200 0.048 0.000 0.899 5 S HN 0.810 nan 8.310 nan 0.000 0.493 6 T N 1.669 116.304 114.554 0.134 0.000 2.681 6 T HA 0.597 4.947 4.350 -0.000 0.000 0.296 6 T C -1.701 173.061 174.700 0.103 0.000 1.157 6 T CA -0.520 61.656 62.100 0.127 0.000 1.025 6 T CB 0.992 69.973 68.868 0.187 0.000 1.441 6 T HN 0.288 nan 8.240 nan 0.000 0.504 7 V N 1.603 121.561 119.914 0.073 0.000 2.531 7 V HA 0.779 4.899 4.120 -0.000 0.000 0.301 7 V C 0.790 176.901 176.094 0.029 0.000 1.034 7 V CA -0.384 61.944 62.300 0.047 0.000 0.865 7 V CB 1.216 33.056 31.823 0.029 0.000 0.995 7 V HN 1.084 nan 8.190 nan 0.000 0.424 8 G N 2.107 110.929 108.800 0.037 0.000 2.601 8 G HA2 0.713 4.673 3.960 -0.000 0.000 0.317 8 G HA3 0.713 4.673 3.960 -0.000 0.000 0.317 8 G C -1.287 173.619 174.900 0.011 0.000 1.246 8 G CA -0.735 44.393 45.100 0.047 0.000 1.012 8 G HN 0.730 nan 8.290 nan 0.000 0.494 9 V N -0.720 119.200 119.914 0.010 0.000 2.789 9 V HA 0.954 5.074 4.120 -0.000 0.000 0.311 9 V C 0.182 176.087 176.094 -0.314 0.000 1.073 9 V CA 0.533 62.780 62.300 -0.089 0.000 0.921 9 V CB 1.708 33.538 31.823 0.012 0.000 1.009 9 V HN 1.482 nan 8.190 nan 0.000 0.426 10 G N 4.602 113.129 108.800 -0.455 0.000 2.682 10 G HA2 0.655 4.615 3.960 -0.000 0.000 0.303 10 G HA3 0.655 4.615 3.960 -0.000 0.000 0.303 10 G C -1.735 172.879 174.900 -0.476 0.000 1.341 10 G CA -0.973 43.694 45.100 -0.723 0.000 0.784 10 G HN 0.835 nan 8.290 nan 0.000 0.497 11 R N -0.419 119.897 120.500 -0.307 0.000 2.561 11 R HA 0.601 4.941 4.340 -0.000 0.000 0.297 11 R C 0.422 176.656 176.300 -0.110 0.000 0.969 11 R CA -0.275 55.786 56.100 -0.064 0.000 0.879 11 R CB 1.535 31.948 30.300 0.187 0.000 1.178 11 R HN 0.841 nan 8.270 nan 0.000 0.445 12 G N 0.995 109.714 108.800 -0.135 0.000 2.563 12 G HA2 0.158 4.118 3.960 -0.000 0.000 0.283 12 G HA3 0.158 4.118 3.960 -0.000 0.000 0.283 12 G C 0.885 175.750 174.900 -0.059 0.000 1.309 12 G CA -0.607 44.405 45.100 -0.147 0.000 1.022 12 G HN 0.418 nan 8.290 nan 0.000 0.501 13 V N 0.018 119.905 119.914 -0.045 0.000 2.380 13 V HA -0.159 3.960 4.120 -0.000 0.000 0.251 13 V C 2.499 178.609 176.094 0.026 0.000 1.063 13 V CA 1.465 63.767 62.300 0.004 0.000 1.055 13 V CB -0.582 31.251 31.823 0.017 0.000 0.657 13 V HN 0.471 nan 8.190 nan 0.000 0.455 14 L N 0.168 121.405 121.223 0.023 0.000 2.612 14 L HA 0.295 4.635 4.340 -0.000 0.000 0.230 14 L C 1.697 178.579 176.870 0.020 0.000 1.140 14 L CA 0.756 55.613 54.840 0.027 0.000 0.896 14 L CB -0.619 41.458 42.059 0.031 0.000 1.065 14 L HN 0.563 nan 8.230 nan 0.000 0.447 15 G N 0.608 109.419 108.800 0.018 0.000 2.159 15 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.256 15 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.256 15 G C -0.020 174.891 174.900 0.019 0.000 0.977 15 G CA 0.311 45.428 45.100 0.029 0.000 0.652 15 G HN 0.555 nan 8.290 nan 0.000 0.531 16 D N 0.110 120.504 120.400 -0.012 0.000 2.255 16 D HA 0.432 5.072 4.640 -0.000 0.000 0.249 16 D C 0.217 176.486 176.300 -0.053 0.000 1.078 16 D CA -0.400 53.581 54.000 -0.033 0.000 0.896 16 D CB 1.174 41.940 40.800 -0.057 0.000 1.194 16 D HN 0.434 nan 8.370 nan 0.000 0.429 17 Q N 0.981 120.766 119.800 -0.025 0.000 2.259 17 Q HA 0.293 4.633 4.340 -0.000 0.000 0.249 17 Q C -0.586 175.341 176.000 -0.121 0.000 0.914 17 Q CA -0.638 55.160 55.803 -0.009 0.000 0.904 17 Q CB 0.801 29.597 28.738 0.097 0.000 1.213 17 Q HN 0.577 nan 8.270 nan 0.000 0.428 18 K N 2.176 122.462 120.400 -0.190 0.000 2.556 18 K HA 0.415 4.735 4.320 -0.000 0.000 0.274 18 K C -1.298 175.189 176.600 -0.189 0.000 0.966 18 K CA -0.954 55.167 56.287 -0.277 0.000 0.865 18 K CB 1.017 33.126 32.500 -0.652 0.000 1.444 18 K HN 0.485 nan 8.250 nan 0.000 0.433 19 N N 1.640 120.287 118.700 -0.087 0.000 2.498 19 N HA 0.488 5.228 4.740 -0.000 0.000 0.287 19 N C -0.198 175.336 175.510 0.041 0.000 1.097 19 N CA -0.416 52.623 53.050 -0.019 0.000 0.973 19 N CB 1.248 39.750 38.487 0.024 0.000 1.153 19 N HN 0.580 nan 8.380 nan 0.000 0.472 20 I N -1.466 119.099 120.570 -0.008 0.000 2.730 20 I HA 0.462 4.632 4.170 -0.000 0.000 0.298 20 I C -0.621 175.507 176.117 0.020 0.000 1.089 20 I CA -1.091 60.221 61.300 0.020 0.000 1.041 20 I CB 2.030 39.976 38.000 -0.091 0.000 1.235 20 I HN 0.059 nan 8.210 nan 0.000 0.423 21 N N 3.960 122.691 118.700 0.052 0.000 2.430 21 N HA 0.336 5.076 4.740 -0.000 0.000 0.265 21 N C -0.230 175.351 175.510 0.118 0.000 1.100 21 N CA 0.064 53.147 53.050 0.056 0.000 0.961 21 N CB 1.621 40.103 38.487 -0.009 0.000 1.075 21 N HN 0.880 nan 8.380 nan 0.000 0.478 22 T N -1.378 113.241 114.554 0.108 0.000 2.858 22 T HA 0.601 4.951 4.350 -0.000 0.000 0.285 22 T C -0.153 174.664 174.700 0.195 0.000 1.052 22 T CA -0.692 61.498 62.100 0.151 0.000 1.009 22 T CB 1.725 70.739 68.868 0.243 0.000 1.241 22 T HN 0.173 nan 8.240 nan 0.000 0.542 23 T N 1.356 116.066 114.554 0.260 0.000 2.881 23 T HA 0.482 4.832 4.350 -0.000 0.000 0.290 23 T C -1.930 172.979 174.700 0.348 0.000 1.000 23 T CA -0.450 61.798 62.100 0.247 0.000 0.978 23 T CB 0.968 69.927 68.868 0.152 0.000 0.997 23 T HN 0.620 nan 8.240 nan 0.000 0.443 24 Y N 2.229 122.593 120.300 0.106 0.000 2.328 24 Y HA 0.612 5.162 4.550 0.000 0.000 0.337 24 Y C 0.026 175.913 175.900 -0.021 0.000 1.008 24 Y CA -0.817 57.237 58.100 -0.076 0.000 1.129 24 Y CB 1.333 39.676 38.460 -0.195 0.000 1.185 24 Y HN 0.586 nan 8.280 nan 0.000 0.476 25 S N 4.581 119.948 115.700 -0.556 0.000 2.612 25 S HA 0.344 4.814 4.470 -0.000 0.000 0.167 25 S C 0.016 174.392 174.600 -0.373 0.000 0.961 25 S CA 0.323 58.253 58.200 -0.450 0.000 1.085 25 S CB -0.488 62.654 63.200 -0.095 0.000 1.477 25 S HN 1.022 nan 8.310 nan 0.000 0.413 26 T N 1.674 115.778 114.554 -0.751 0.000 13.029 26 T HA -0.243 4.107 4.350 -0.000 0.000 0.417 26 T C -0.130 174.302 174.700 -0.446 0.000 1.457 26 T CA 1.963 63.787 62.100 -0.460 0.000 2.388 26 T CB -1.397 67.344 68.868 -0.211 0.000 2.799 26 T HN 0.649 nan 8.240 nan 0.000 0.661 27 Y N -0.402 119.748 120.300 -0.250 0.000 2.602 27 Y HA 0.639 5.189 4.550 -0.000 0.000 0.330 27 Y C -0.249 175.472 175.900 -0.299 0.000 1.114 27 Y CA -1.164 56.775 58.100 -0.268 0.000 1.182 27 Y CB 0.904 39.064 38.460 -0.500 0.000 1.305 27 Y HN 0.239 nan 8.280 nan 0.000 0.502 28 Y N 0.832 121.222 120.300 0.150 0.000 2.335 28 Y HA 0.377 4.927 4.550 -0.000 0.000 0.339 28 Y C -1.035 174.913 175.900 0.079 0.000 0.987 28 Y CA -0.735 57.502 58.100 0.229 0.000 1.140 28 Y CB 0.428 39.033 38.460 0.242 0.000 1.173 28 Y HN 0.379 nan 8.280 nan 0.000 0.486 29 Y N 2.236 122.740 120.300 0.340 0.000 2.457 29 Y HA 0.401 4.951 4.550 -0.000 0.000 0.333 29 Y C -0.037 175.928 175.900 0.109 0.000 1.119 29 Y CA -1.192 57.047 58.100 0.230 0.000 1.143 29 Y CB 1.156 39.692 38.460 0.127 0.000 1.230 29 Y HN 0.396 nan 8.280 nan 0.000 0.469 30 L N 3.354 124.666 121.223 0.148 0.000 2.384 30 L HA 0.198 4.538 4.340 -0.000 0.000 0.258 30 L C -0.336 176.400 176.870 -0.224 0.000 1.266 30 L CA 0.295 54.910 54.840 -0.375 0.000 1.162 30 L CB -0.328 41.356 42.059 -0.625 0.000 1.375 30 L HN 0.573 nan 8.230 nan 0.000 0.420 31 Q N 1.918 121.677 119.800 -0.069 0.000 2.294 31 Q HA 0.175 4.515 4.340 -0.000 0.000 0.264 31 Q C -1.397 174.543 176.000 -0.099 0.000 0.992 31 Q CA -0.699 54.999 55.803 -0.175 0.000 0.747 31 Q CB 2.142 30.767 28.738 -0.188 0.000 1.262 31 Q HN 0.274 nan 8.270 nan 0.000 0.452 32 D N 3.017 123.331 120.400 -0.144 0.000 2.359 32 D HA 0.181 4.821 4.640 -0.000 0.000 0.230 32 D C -0.063 176.092 176.300 -0.242 0.000 1.118 32 D CA -0.213 53.696 54.000 -0.151 0.000 0.844 32 D CB 0.926 41.567 40.800 -0.264 0.000 1.059 32 D HN 0.545 nan 8.370 nan 0.000 0.493 33 N N 1.888 120.494 118.700 -0.156 0.000 2.336 33 N HA -0.064 4.676 4.740 -0.000 0.000 0.189 33 N C 1.343 176.780 175.510 -0.121 0.000 1.113 33 N CA 0.324 53.294 53.050 -0.133 0.000 0.858 33 N CB 0.439 38.886 38.487 -0.066 0.000 0.970 33 N HN 0.538 nan 8.380 nan 0.000 0.471 34 T N -2.015 112.454 114.554 -0.141 0.000 3.088 34 T HA 0.149 4.499 4.350 -0.000 0.000 0.259 34 T C 0.802 175.381 174.700 -0.201 0.000 1.122 34 T CA 0.189 62.210 62.100 -0.131 0.000 1.095 34 T CB 0.226 69.030 68.868 -0.106 0.000 0.930 34 T HN -0.003 nan 8.240 nan 0.000 0.508 35 R N 1.130 121.431 120.500 -0.333 0.000 2.371 35 R HA 0.553 4.893 4.340 -0.000 0.000 0.312 35 R C 1.132 177.108 176.300 -0.539 0.000 0.980 35 R CA -0.155 55.560 56.100 -0.641 0.000 0.867 35 R CB 1.283 30.950 30.300 -1.055 0.000 1.163 35 R HN 0.361 nan 8.270 nan 0.000 0.492 36 G N 2.956 111.604 108.800 -0.254 0.000 2.614 36 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.303 36 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.303 36 G C 0.360 175.236 174.900 -0.039 0.000 1.270 36 G CA 0.204 45.285 45.100 -0.033 0.000 0.988 36 G HN 0.621 nan 8.290 nan 0.000 0.551 37 N N 3.198 121.906 118.700 0.013 0.000 2.434 37 N HA 0.396 5.136 4.740 -0.000 0.000 0.196 37 N C 1.017 176.606 175.510 0.131 0.000 1.183 37 N CA 1.747 54.837 53.050 0.067 0.000 0.849 37 N CB 0.039 38.578 38.487 0.085 0.000 0.992 37 N HN 1.897 nan 8.380 nan 0.000 0.460 38 G N 0.375 109.173 108.800 -0.004 0.000 2.587 38 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 38 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 38 G C -1.170 173.661 174.900 -0.114 0.000 1.236 38 G CA -0.917 44.096 45.100 -0.145 0.000 0.820 38 G HN 0.098 nan 8.290 nan 0.000 0.645 39 I N 0.601 120.955 120.570 -0.360 0.000 2.418 39 I HA 0.537 4.707 4.170 -0.000 0.000 0.287 39 I C -0.584 175.392 176.117 -0.235 0.000 1.008 39 I CA -0.602 60.609 61.300 -0.147 0.000 1.104 39 I CB 1.473 39.317 38.000 -0.261 0.000 1.264 39 I HN 0.347 nan 8.210 nan 0.000 0.438 40 F N 3.351 123.411 119.950 0.183 0.000 2.482 40 F HA 0.495 5.022 4.527 0.000 0.000 0.331 40 F C 0.295 176.206 175.800 0.186 0.000 1.115 40 F CA -0.669 57.418 58.000 0.145 0.000 0.955 40 F CB 2.203 41.278 39.000 0.125 0.000 1.136 40 F HN 0.217 nan 8.300 nan 0.000 0.452 41 T N 2.643 117.314 114.554 0.194 0.000 2.812 41 T HA 0.507 4.857 4.350 -0.000 0.000 0.282 41 T C -1.181 173.592 174.700 0.123 0.000 0.990 41 T CA -0.644 61.587 62.100 0.218 0.000 0.960 41 T CB 0.625 69.556 68.868 0.105 0.000 0.948 41 T HN 0.240 nan 8.240 nan 0.000 0.438 42 Y N 0.920 121.407 120.300 0.312 0.000 2.528 42 Y HA 0.540 5.090 4.550 0.000 0.000 0.335 42 Y C 0.252 176.389 175.900 0.395 0.000 1.093 42 Y CA -1.446 56.849 58.100 0.325 0.000 1.134 42 Y CB 1.072 39.656 38.460 0.207 0.000 1.253 42 Y HN 0.464 nan 8.280 nan 0.000 0.478 43 D N 0.552 121.240 120.400 0.479 0.000 2.329 43 D HA 0.441 5.081 4.640 -0.000 0.000 0.232 43 D C 0.155 176.595 176.300 0.234 0.000 1.088 43 D CA -0.257 53.948 54.000 0.340 0.000 0.835 43 D CB 1.651 42.403 40.800 -0.079 0.000 1.078 43 D HN 0.662 nan 8.370 nan 0.000 0.495 44 A N 3.959 126.927 122.820 0.247 0.000 2.218 44 A HA 0.057 4.377 4.320 -0.000 0.000 0.209 44 A C 0.929 178.575 177.584 0.103 0.000 1.168 44 A CA 0.115 52.263 52.037 0.185 0.000 0.804 44 A CB -0.400 18.752 19.000 0.253 0.000 0.834 44 A HN 0.755 nan 8.150 nan 0.000 0.482 45 K N -2.126 118.300 120.400 0.043 0.000 3.035 45 K HA -0.290 4.030 4.320 -0.000 0.000 0.262 45 K C -0.451 176.108 176.600 -0.069 0.000 1.024 45 K CA 0.713 56.931 56.287 -0.115 0.000 0.748 45 K CB -2.162 30.307 32.500 -0.051 0.000 1.247 45 K HN 0.593 nan 8.250 nan 0.000 0.482 46 Y N -3.471 116.914 120.300 0.141 0.000 4.881 46 Y HA -0.350 4.200 4.550 -0.000 0.000 0.241 46 Y C 0.839 176.720 175.900 -0.031 0.000 0.985 46 Y CA 1.121 59.261 58.100 0.067 0.000 1.976 46 Y CB -1.536 36.961 38.460 0.061 0.000 1.528 46 Y HN 0.282 nan 8.280 nan 0.000 0.581 47 R N -0.082 120.461 120.500 0.073 0.000 2.705 47 R HA 0.658 4.998 4.340 -0.000 0.000 0.246 47 R C 1.393 177.594 176.300 -0.164 0.000 1.142 47 R CA 0.322 56.409 56.100 -0.022 0.000 1.114 47 R CB 0.213 30.520 30.300 0.012 0.000 1.256 47 R HN 0.224 nan 8.270 nan 0.000 0.536 48 T N -3.861 110.597 114.554 -0.161 0.000 3.085 48 T HA 0.050 4.400 4.350 -0.000 0.000 0.264 48 T C 0.513 175.264 174.700 0.086 0.000 1.019 48 T CA -0.403 61.587 62.100 -0.184 0.000 0.910 48 T CB -0.133 68.612 68.868 -0.205 0.000 1.059 48 T HN 0.595 nan 8.240 nan 0.000 0.542 49 T N 1.730 116.313 114.554 0.049 0.000 2.832 49 T HA 0.676 5.026 4.350 -0.000 0.000 0.296 49 T C -0.177 174.561 174.700 0.062 0.000 0.968 49 T CA -0.773 61.356 62.100 0.049 0.000 1.107 49 T CB 0.882 69.762 68.868 0.020 0.000 0.916 49 T HN 0.271 nan 8.240 nan 0.000 0.517 50 L N 4.375 125.614 121.223 0.027 0.000 2.330 50 L HA 0.477 4.817 4.340 -0.000 0.000 0.271 50 L C -0.814 175.990 176.870 -0.109 0.000 1.013 50 L CA -2.239 52.580 54.840 -0.036 0.000 0.816 50 L CB 2.028 44.046 42.059 -0.069 0.000 1.287 50 L HN 0.544 nan 8.230 nan 0.000 0.435 51 P HA 0.167 nan 4.420 nan 0.000 0.240 51 P C 0.534 177.763 177.300 -0.118 0.000 1.190 51 P CA 0.707 63.618 63.100 -0.315 0.000 0.781 51 P CB 0.965 32.159 31.700 -0.843 0.000 0.931 52 G N 0.107 108.893 108.800 -0.023 0.000 2.445 52 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.212 52 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.212 52 G C -0.950 174.075 174.900 0.207 0.000 1.217 52 G CA -0.287 44.875 45.100 0.103 0.000 1.002 52 G HN 0.265 nan 8.290 nan 0.000 0.574 53 S N -0.004 115.845 115.700 0.248 0.000 2.451 53 S HA 0.594 5.064 4.470 -0.000 0.000 0.301 53 S C 0.082 174.858 174.600 0.294 0.000 1.116 53 S CA -0.448 57.896 58.200 0.240 0.000 1.093 53 S CB 1.713 64.954 63.200 0.070 0.000 1.017 53 S HN 1.222 nan 8.310 nan 0.000 0.482 54 L N 4.414 125.762 121.223 0.208 0.000 2.559 54 L HA 0.073 4.413 4.340 -0.000 0.000 0.274 54 L C 0.023 176.992 176.870 0.164 0.000 1.205 54 L CA 0.114 54.902 54.840 -0.087 0.000 0.907 54 L CB -0.036 41.978 42.059 -0.074 0.000 1.153 54 L HN 0.759 nan 8.230 nan 0.000 0.490 55 W N 7.011 128.314 121.300 0.006 0.000 2.505 55 W HA 0.325 4.985 4.660 -0.000 0.000 0.332 55 W C -0.439 176.118 176.519 0.062 0.000 1.434 55 W CA -0.083 57.297 57.345 0.058 0.000 1.320 55 W CB 0.297 29.770 29.460 0.021 0.000 1.363 55 W HN 0.746 nan 8.180 nan 0.000 0.565 56 A N 5.238 127.968 122.820 -0.149 0.000 2.330 56 A HA 0.463 4.783 4.320 -0.000 0.000 0.327 56 A C -1.385 176.086 177.584 -0.189 0.000 1.155 56 A CA -0.565 51.233 52.037 -0.397 0.000 0.803 56 A CB 1.496 20.005 19.000 -0.818 0.000 1.208 56 A HN 0.591 nan 8.150 nan 0.000 0.477 57 D N 1.058 121.473 120.400 0.025 0.000 2.780 57 D HA 0.602 5.242 4.640 -0.000 0.000 0.242 57 D C 0.724 177.180 176.300 0.260 0.000 1.135 57 D CA 0.179 54.231 54.000 0.088 0.000 0.859 57 D CB 1.974 42.703 40.800 -0.119 0.000 1.530 57 D HN 0.465 nan 8.370 nan 0.000 0.493 58 A N 2.728 125.689 122.820 0.234 0.000 1.968 58 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 58 A C 1.149 178.878 177.584 0.242 0.000 1.169 58 A CA 1.557 53.757 52.037 0.271 0.000 0.638 58 A CB -0.132 18.970 19.000 0.170 0.000 0.812 58 A HN 0.687 nan 8.150 nan 0.000 0.446 59 D N -3.818 116.602 120.400 0.034 0.000 2.503 59 D HA 0.086 4.726 4.640 -0.000 0.000 0.218 59 D C 0.340 176.331 176.300 -0.515 0.000 1.183 59 D CA 0.093 54.019 54.000 -0.123 0.000 0.827 59 D CB -0.616 40.127 40.800 -0.094 0.000 1.034 59 D HN 0.131 nan 8.370 nan 0.000 0.510 60 N N 0.177 118.467 118.700 -0.683 0.000 2.782 60 N HA -0.202 4.538 4.740 -0.000 0.000 0.251 60 N C -1.175 174.081 175.510 -0.423 0.000 1.101 60 N CA 0.779 53.405 53.050 -0.706 0.000 0.764 60 N CB -1.119 36.626 38.487 -1.237 0.000 1.122 60 N HN 0.549 nan 8.380 nan 0.000 0.561 61 Q N -0.430 119.030 119.800 -0.567 0.000 2.325 61 Q HA 0.408 4.748 4.340 -0.000 0.000 0.270 61 Q C -0.857 174.800 176.000 -0.572 0.000 1.020 61 Q CA -0.465 55.139 55.803 -0.332 0.000 0.785 61 Q CB 0.781 29.493 28.738 -0.043 0.000 1.259 61 Q HN 0.222 nan 8.270 nan 0.000 0.452 62 F N 2.246 121.935 119.950 -0.436 0.000 2.438 62 F HA 0.326 4.853 4.527 -0.000 0.000 0.315 62 F C -0.056 175.482 175.800 -0.437 0.000 1.258 62 F CA -0.439 57.364 58.000 -0.329 0.000 1.180 62 F CB 0.201 39.007 39.000 -0.323 0.000 1.412 62 F HN 0.547 nan 8.300 nan 0.000 0.544 63 F N 0.600 120.610 119.950 0.100 0.000 2.695 63 F HA 0.432 4.959 4.527 -0.000 0.000 0.303 63 F C 1.426 177.278 175.800 0.086 0.000 1.091 63 F CA -0.572 57.471 58.000 0.072 0.000 1.300 63 F CB -0.235 38.785 39.000 0.033 0.000 1.071 63 F HN 0.204 nan 8.300 nan 0.000 0.578 64 A N 0.241 123.209 122.820 0.247 0.000 2.371 64 A HA 0.362 4.682 4.320 -0.000 0.000 0.257 64 A C 1.568 179.297 177.584 0.243 0.000 1.089 64 A CA 0.360 52.537 52.037 0.233 0.000 0.794 64 A CB 0.243 19.390 19.000 0.244 0.000 1.029 64 A HN 0.340 nan 8.150 nan 0.000 0.488 65 S N 1.174 117.011 115.700 0.229 0.000 2.400 65 S HA -0.265 4.205 4.470 -0.000 0.000 0.232 65 S C 1.656 176.438 174.600 0.303 0.000 1.025 65 S CA 1.860 60.195 58.200 0.224 0.000 0.993 65 S CB -0.745 62.575 63.200 0.200 0.000 0.808 65 S HN 0.842 nan 8.310 nan 0.000 0.478 66 Y N 2.904 123.351 120.300 0.245 0.000 2.333 66 Y HA -0.072 4.478 4.550 -0.000 0.000 0.290 66 Y C 1.477 177.690 175.900 0.523 0.000 1.144 66 Y CA 1.558 59.872 58.100 0.357 0.000 1.228 66 Y CB -0.358 38.246 38.460 0.241 0.000 0.985 66 Y HN 0.247 nan 8.280 nan 0.000 0.542 67 D N -0.295 120.350 120.400 0.408 0.000 2.194 67 D HA -0.074 4.566 4.640 -0.000 0.000 0.204 67 D C 2.326 178.554 176.300 -0.120 0.000 0.964 67 D CA 1.018 55.133 54.000 0.192 0.000 0.846 67 D CB -0.589 40.372 40.800 0.269 0.000 0.962 67 D HN 0.417 nan 8.370 nan 0.000 0.490 68 A N 2.064 124.868 122.820 -0.027 0.000 1.896 68 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 68 A C -0.144 177.315 177.584 -0.209 0.000 1.206 68 A CA 1.936 53.914 52.037 -0.098 0.000 0.647 68 A CB -1.722 17.275 19.000 -0.006 0.000 0.828 68 A HN 0.213 nan 8.150 nan 0.000 0.455 69 P HA -0.077 nan 4.420 nan 0.000 0.218 69 P C 1.659 178.712 177.300 -0.412 0.000 1.149 69 P CA 1.834 64.745 63.100 -0.315 0.000 0.817 69 P CB -0.109 31.343 31.700 -0.413 0.000 0.785 70 A N -0.686 121.786 122.820 -0.580 0.000 1.897 70 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 70 A C 2.312 179.542 177.584 -0.590 0.000 1.181 70 A CA 1.489 53.088 52.037 -0.729 0.000 0.620 70 A CB -1.644 16.397 19.000 -1.599 0.000 0.821 70 A HN -0.005 nan 8.150 nan 0.000 0.443 71 V N 0.777 120.348 119.914 -0.572 0.000 2.287 71 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 71 V C 2.203 178.078 176.094 -0.364 0.000 1.053 71 V CA 2.472 64.478 62.300 -0.489 0.000 1.027 71 V CB -0.759 30.809 31.823 -0.425 0.000 0.646 71 V HN 0.502 nan 8.190 nan 0.000 0.447 72 D N -0.049 120.136 120.400 -0.358 0.000 2.149 72 D HA -0.055 4.584 4.640 -0.000 0.000 0.201 72 D C 2.219 178.362 176.300 -0.262 0.000 0.972 72 D CA 1.501 55.263 54.000 -0.397 0.000 0.835 72 D CB -0.306 40.358 40.800 -0.228 0.000 0.966 72 D HN 0.426 nan 8.370 nan 0.000 0.476 73 A N 0.266 122.936 122.820 -0.250 0.000 1.902 73 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 73 A C 2.056 179.615 177.584 -0.041 0.000 1.181 73 A CA 1.850 53.758 52.037 -0.214 0.000 0.623 73 A CB -0.821 18.020 19.000 -0.266 0.000 0.818 73 A HN 0.273 nan 8.150 nan 0.000 0.443 74 H N -2.397 116.562 119.070 -0.184 0.000 2.326 74 H HA -0.151 4.405 4.556 -0.000 0.000 0.301 74 H C 1.866 177.121 175.328 -0.123 0.000 1.081 74 H CA 2.208 58.164 56.048 -0.154 0.000 1.334 74 H CB -0.420 29.184 29.762 -0.263 0.000 1.385 74 H HN 0.554 nan 8.280 nan 0.000 0.504 75 Y N -0.392 119.751 120.300 -0.262 0.000 2.163 75 Y HA -0.271 4.279 4.550 -0.000 0.000 0.288 75 Y C 1.701 177.477 175.900 -0.206 0.000 1.136 75 Y CA 1.700 59.608 58.100 -0.320 0.000 1.147 75 Y CB -0.478 37.708 38.460 -0.458 0.000 0.987 75 Y HN 0.230 nan 8.280 nan 0.000 0.509 76 Y N -0.356 119.993 120.300 0.082 0.000 2.352 76 Y HA -0.061 4.489 4.550 -0.000 0.000 0.292 76 Y C 2.528 178.426 175.900 -0.003 0.000 1.136 76 Y CA 0.503 58.626 58.100 0.039 0.000 1.227 76 Y CB -1.269 37.227 38.460 0.059 0.000 0.991 76 Y HN 0.255 nan 8.280 nan 0.000 0.545 77 A N -0.002 122.889 122.820 0.118 0.000 1.930 77 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 77 A C 2.643 180.262 177.584 0.059 0.000 1.175 77 A CA 1.610 53.717 52.037 0.116 0.000 0.627 77 A CB -1.319 17.737 19.000 0.093 0.000 0.815 77 A HN 0.434 nan 8.150 nan 0.000 0.443 78 G N -0.456 108.279 108.800 -0.109 0.000 2.421 78 G HA2 -0.108 3.851 3.960 -0.000 0.000 0.216 78 G HA3 -0.108 3.851 3.960 -0.000 0.000 0.216 78 G C 1.503 176.387 174.900 -0.026 0.000 1.171 78 G CA 1.226 46.232 45.100 -0.156 0.000 0.775 78 G HN 0.303 nan 8.290 nan 0.000 0.543 79 V N 1.106 120.982 119.914 -0.064 0.000 2.343 79 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 79 V C 3.161 179.375 176.094 0.200 0.000 1.051 79 V CA 2.352 64.703 62.300 0.085 0.000 1.036 79 V CB -0.938 30.968 31.823 0.139 0.000 0.654 79 V HN 0.392 nan 8.190 nan 0.000 0.451 80 T N -0.877 113.790 114.554 0.189 0.000 2.746 80 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 80 T C 1.757 176.626 174.700 0.281 0.000 1.039 80 T CA 1.977 64.204 62.100 0.210 0.000 1.142 80 T CB -0.387 68.620 68.868 0.232 0.000 0.866 80 T HN 0.591 nan 8.240 nan 0.000 0.444 81 Y N 2.459 122.844 120.300 0.141 0.000 2.181 81 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 81 Y C 1.925 177.866 175.900 0.069 0.000 1.146 81 Y CA 1.419 59.589 58.100 0.117 0.000 1.164 81 Y CB -0.462 38.021 38.460 0.039 0.000 0.982 81 Y HN 0.118 nan 8.280 nan 0.000 0.515 82 D N -0.871 119.700 120.400 0.284 0.000 2.144 82 D HA -0.226 4.414 4.640 -0.000 0.000 0.199 82 D C 1.899 178.139 176.300 -0.101 0.000 0.984 82 D CA 1.602 55.701 54.000 0.165 0.000 0.834 82 D CB -0.801 40.148 40.800 0.247 0.000 0.955 82 D HN 0.520 nan 8.370 nan 0.000 0.465 83 Y N 0.528 120.606 120.300 -0.370 0.000 2.089 83 Y HA -0.315 4.235 4.550 -0.000 0.000 0.282 83 Y C 2.094 177.640 175.900 -0.589 0.000 1.139 83 Y CA 1.592 59.176 58.100 -0.861 0.000 1.123 83 Y CB -0.737 37.232 38.460 -0.819 0.000 0.980 83 Y HN -0.071 nan 8.280 nan 0.000 0.493 84 Y N 0.815 120.893 120.300 -0.371 0.000 2.224 84 Y HA -0.213 4.337 4.550 0.000 0.000 0.289 84 Y C 2.673 178.285 175.900 -0.479 0.000 1.146 84 Y CA 2.047 59.895 58.100 -0.419 0.000 1.182 84 Y CB -0.529 37.786 38.460 -0.241 0.000 0.983 84 Y HN 0.185 nan 8.280 nan 0.000 0.524 85 K N -0.026 120.171 120.400 -0.338 0.000 2.007 85 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 85 K C 1.690 178.129 176.600 -0.268 0.000 1.047 85 K CA 1.515 57.612 56.287 -0.317 0.000 0.937 85 K CB -0.052 32.249 32.500 -0.331 0.000 0.718 85 K HN 0.202 nan 8.250 nan 0.000 0.438 86 N N 0.281 118.812 118.700 -0.282 0.000 2.216 86 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 86 N C 1.800 177.101 175.510 -0.347 0.000 1.017 86 N CA 1.122 54.032 53.050 -0.232 0.000 0.861 86 N CB 0.027 38.449 38.487 -0.108 0.000 0.986 86 N HN 0.046 nan 8.380 nan 0.000 0.428 87 V N 0.490 120.024 119.914 -0.632 0.000 2.500 87 V HA -0.040 4.080 4.120 -0.000 0.000 0.243 87 V C 1.292 176.848 176.094 -0.896 0.000 1.039 87 V CA 1.126 62.931 62.300 -0.825 0.000 1.053 87 V CB -0.293 30.735 31.823 -1.324 0.000 0.695 87 V HN 0.343 nan 8.190 nan 0.000 0.463 88 H N -0.476 118.230 119.070 -0.606 0.000 2.755 88 H HA 0.309 4.865 4.556 -0.000 0.000 0.273 88 H C 0.519 175.602 175.328 -0.408 0.000 1.055 88 H CA -0.100 55.569 56.048 -0.632 0.000 1.191 88 H CB -0.098 28.962 29.762 -1.169 0.000 1.536 88 H HN 0.516 nan 8.280 nan 0.000 0.529 89 N N 1.189 119.749 118.700 -0.233 0.000 2.735 89 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 89 N C 0.059 175.501 175.510 -0.113 0.000 1.083 89 N CA 0.171 53.133 53.050 -0.147 0.000 0.703 89 N CB -0.519 37.911 38.487 -0.094 0.000 1.005 89 N HN 0.310 nan 8.380 nan 0.000 0.550 90 R N 1.223 121.639 120.500 -0.141 0.000 2.387 90 R HA 0.423 4.763 4.340 -0.000 0.000 0.314 90 R C -0.684 175.482 176.300 -0.223 0.000 0.958 90 R CA -0.579 55.452 56.100 -0.116 0.000 0.846 90 R CB 0.784 31.053 30.300 -0.051 0.000 1.147 90 R HN 0.116 nan 8.270 nan 0.000 0.447 91 L N 4.286 125.387 121.223 -0.203 0.000 2.282 91 L HA 0.222 4.562 4.340 -0.000 0.000 0.287 91 L C 0.467 177.179 176.870 -0.262 0.000 1.075 91 L CA 0.051 54.746 54.840 -0.241 0.000 0.839 91 L CB 0.885 42.881 42.059 -0.106 0.000 1.219 91 L HN 0.950 nan 8.230 nan 0.000 0.434 92 S N 1.800 117.275 115.700 -0.376 0.000 3.654 92 S HA -0.289 4.181 4.470 -0.000 0.000 0.640 92 S C 0.852 175.239 174.600 -0.355 0.000 2.223 92 S CA 1.032 59.078 58.200 -0.257 0.000 2.391 92 S CB -0.366 62.698 63.200 -0.227 0.000 0.328 92 S HN 0.720 nan 8.310 nan 0.000 1.790 93 Y N 0.988 121.121 120.300 -0.278 0.000 2.373 93 Y HA 0.151 4.701 4.550 -0.000 0.000 0.293 93 Y C 1.835 177.462 175.900 -0.455 0.000 1.129 93 Y CA 1.376 59.232 58.100 -0.406 0.000 1.226 93 Y CB -0.555 37.660 38.460 -0.409 0.000 1.000 93 Y HN 0.624 nan 8.280 nan 0.000 0.549 94 D N -0.598 119.379 120.400 -0.704 0.000 2.349 94 D HA 0.144 4.784 4.640 -0.000 0.000 0.214 94 D C 1.806 177.925 176.300 -0.302 0.000 1.063 94 D CA 0.533 54.146 54.000 -0.646 0.000 0.847 94 D CB -0.065 40.167 40.800 -0.946 0.000 0.933 94 D HN 0.514 nan 8.370 nan 0.000 0.513 95 G N 1.128 109.762 108.800 -0.277 0.000 2.179 95 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 95 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 95 G C 0.531 175.346 174.900 -0.142 0.000 0.977 95 G CA 0.364 45.363 45.100 -0.168 0.000 0.641 95 G HN 0.534 nan 8.290 nan 0.000 0.533 96 N N 0.442 119.033 118.700 -0.181 0.000 2.451 96 N HA 0.202 4.942 4.740 -0.000 0.000 0.271 96 N C 0.490 175.928 175.510 -0.120 0.000 1.410 96 N CA 0.287 53.264 53.050 -0.121 0.000 0.884 96 N CB -0.552 37.879 38.487 -0.094 0.000 1.332 96 N HN 0.411 nan 8.380 nan 0.000 0.498 97 N N -0.388 118.235 118.700 -0.128 0.000 2.735 97 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 97 N C -0.629 174.818 175.510 -0.105 0.000 1.083 97 N CA 0.382 53.401 53.050 -0.051 0.000 0.703 97 N CB -0.736 37.764 38.487 0.021 0.000 1.005 97 N HN 0.418 nan 8.380 nan 0.000 0.550 98 A N 0.327 122.971 122.820 -0.294 0.000 2.498 98 A HA 0.531 4.851 4.320 -0.000 0.000 0.239 98 A C 0.988 178.494 177.584 -0.130 0.000 1.068 98 A CA 0.419 52.279 52.037 -0.295 0.000 0.766 98 A CB 0.346 18.962 19.000 -0.640 0.000 1.003 98 A HN 0.519 nan 8.150 nan 0.000 0.497 99 A N 2.054 124.915 122.820 0.069 0.000 2.511 99 A HA 0.465 4.785 4.320 -0.000 0.000 0.242 99 A C 0.093 177.898 177.584 0.368 0.000 1.069 99 A CA 0.079 52.268 52.037 0.253 0.000 0.763 99 A CB -0.248 18.930 19.000 0.296 0.000 1.001 99 A HN 0.720 nan 8.150 nan 0.000 0.498 100 I N 2.659 123.483 120.570 0.422 0.000 2.321 100 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 100 I C 0.348 176.759 176.117 0.490 0.000 0.998 100 I CA -0.090 61.502 61.300 0.488 0.000 1.227 100 I CB 1.190 39.420 38.000 0.383 0.000 1.368 100 I HN 0.687 nan 8.210 nan 0.000 0.466 101 R N 4.282 125.054 120.500 0.453 0.000 2.599 101 R HA 0.713 5.053 4.340 -0.000 0.000 0.295 101 R C -1.119 175.393 176.300 0.353 0.000 0.963 101 R CA -0.694 55.677 56.100 0.451 0.000 0.883 101 R CB 2.331 32.829 30.300 0.329 0.000 1.171 101 R HN 0.510 nan 8.270 nan 0.000 0.450 102 S N 0.508 116.459 115.700 0.417 0.000 2.541 102 S HA 0.490 4.959 4.470 -0.000 0.000 0.280 102 S C -0.997 173.825 174.600 0.370 0.000 1.112 102 S CA -0.781 57.625 58.200 0.343 0.000 0.925 102 S CB 2.220 65.672 63.200 0.420 0.000 1.067 102 S HN 0.468 nan 8.310 nan 0.000 0.479 103 S N 1.647 117.486 115.700 0.230 0.000 2.502 103 S HA 0.753 5.223 4.470 -0.000 0.000 0.304 103 S C -0.118 174.631 174.600 0.250 0.000 1.097 103 S CA -0.749 57.599 58.200 0.246 0.000 1.045 103 S CB 1.430 64.693 63.200 0.106 0.000 1.019 103 S HN 0.694 nan 8.310 nan 0.000 0.481 104 V N 0.193 120.264 119.914 0.260 0.000 3.166 104 V HA 0.678 4.798 4.120 -0.000 0.000 0.317 104 V C -0.011 176.197 176.094 0.190 0.000 1.136 104 V CA -0.791 61.601 62.300 0.155 0.000 1.035 104 V CB 0.814 32.583 31.823 -0.091 0.000 1.110 104 V HN 0.982 nan 8.190 nan 0.000 0.450 105 H N -1.347 117.845 119.070 0.203 0.000 2.839 105 H HA -0.207 4.349 4.556 -0.000 0.000 0.298 105 H C -0.529 174.946 175.328 0.246 0.000 1.224 105 H CA 1.157 57.309 56.048 0.173 0.000 1.144 105 H CB -1.700 28.012 29.762 -0.083 0.000 1.372 105 H HN 0.939 nan 8.280 nan 0.000 0.408 106 Y N 1.173 121.612 120.300 0.231 0.000 2.436 106 Y HA 0.334 4.884 4.550 -0.000 0.000 0.336 106 Y C 1.161 177.153 175.900 0.153 0.000 1.049 106 Y CA 1.155 59.334 58.100 0.132 0.000 1.294 106 Y CB 0.600 39.070 38.460 0.017 0.000 1.179 106 Y HN 0.508 nan 8.280 nan 0.000 0.520 107 S N 3.591 119.050 115.700 -0.401 0.000 3.307 107 S HA -0.269 4.201 4.470 -0.000 0.000 0.634 107 S C -0.931 173.721 174.600 0.088 0.000 2.711 107 S CA 0.944 58.973 58.200 -0.286 0.000 2.940 107 S CB -0.664 62.215 63.200 -0.535 0.000 0.331 107 S HN 0.878 nan 8.310 nan 0.000 1.766 108 Q N 0.230 120.073 119.800 0.072 0.000 2.321 108 Q HA 0.515 4.855 4.340 -0.000 0.000 0.270 108 Q C 0.592 176.673 176.000 0.136 0.000 1.032 108 Q CA -0.091 55.758 55.803 0.075 0.000 0.784 108 Q CB 1.551 30.271 28.738 -0.030 0.000 1.264 108 Q HN 1.722 nan 8.270 nan 0.000 0.448 109 G N 1.931 110.825 108.800 0.157 0.000 2.283 109 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.280 109 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.280 109 G C -0.540 174.501 174.900 0.234 0.000 1.029 109 G CA 0.350 45.551 45.100 0.169 0.000 0.840 109 G HN 0.627 nan 8.290 nan 0.000 0.505 110 Y N 1.200 121.594 120.300 0.157 0.000 2.531 110 Y HA 0.365 4.915 4.550 -0.000 0.000 0.347 110 Y C 0.638 176.638 175.900 0.167 0.000 1.024 110 Y CA -1.156 57.053 58.100 0.180 0.000 1.306 110 Y CB 0.446 39.064 38.460 0.264 0.000 1.149 110 Y HN 0.159 nan 8.280 nan 0.000 0.527 111 N N 5.894 124.459 118.700 -0.226 0.000 3.259 111 N HA 0.067 4.807 4.740 -0.000 0.000 0.308 111 N C -0.918 174.293 175.510 -0.498 0.000 1.334 111 N CA 0.085 53.035 53.050 -0.165 0.000 1.202 111 N CB -0.493 38.095 38.487 0.169 0.000 1.485 111 N HN 0.684 nan 8.380 nan 0.000 0.549 112 N N -0.527 117.827 118.700 -0.576 0.000 3.355 112 N HA 0.618 5.358 4.740 -0.000 0.000 0.238 112 N C -2.063 173.450 175.510 0.006 0.000 1.466 112 N CA -0.585 52.220 53.050 -0.408 0.000 0.882 112 N CB 1.113 39.317 38.487 -0.471 0.000 1.406 112 N HN 0.092 nan 8.380 nan 0.000 0.500 113 A N 0.285 123.159 122.820 0.091 0.000 2.572 113 A HA 0.856 5.176 4.320 -0.000 0.000 0.295 113 A C -1.757 175.937 177.584 0.183 0.000 1.072 113 A CA -0.474 51.585 52.037 0.036 0.000 0.691 113 A CB 0.629 19.600 19.000 -0.048 0.000 1.291 113 A HN 0.908 nan 8.150 nan 0.000 0.404 114 F N -1.956 117.901 119.950 -0.156 0.000 2.807 114 F HA 0.703 5.230 4.527 -0.000 0.000 0.316 114 F C -1.440 174.328 175.800 -0.054 0.000 1.162 114 F CA -1.364 56.603 58.000 -0.054 0.000 0.910 114 F CB 1.005 39.964 39.000 -0.068 0.000 1.314 114 F HN 0.817 nan 8.300 nan 0.000 0.454 115 W N 4.706 126.019 121.300 0.022 0.000 2.376 115 W HA 0.335 4.995 4.660 0.000 0.000 0.312 115 W C -0.639 175.891 176.519 0.019 0.000 1.060 115 W CA -0.695 56.605 57.345 -0.075 0.000 1.221 115 W CB 1.819 31.260 29.460 -0.031 0.000 1.281 115 W HN 0.829 nan 8.180 nan 0.000 0.456 116 N N 4.087 122.445 118.700 -0.570 0.000 2.276 116 N HA 0.132 4.872 4.740 -0.000 0.000 0.212 116 N C 1.083 176.217 175.510 -0.626 0.000 1.127 116 N CA 0.484 53.306 53.050 -0.381 0.000 0.834 116 N CB 0.218 38.602 38.487 -0.172 0.000 1.014 116 N HN 0.797 nan 8.380 nan 0.000 0.491 117 G N -1.228 106.841 108.800 -1.218 0.000 2.213 117 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.236 117 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.236 117 G C 0.767 175.260 174.900 -0.677 0.000 0.991 117 G CA 0.390 45.095 45.100 -0.659 0.000 0.629 117 G HN 0.446 nan 8.290 nan 0.000 0.517 118 S N -0.609 114.448 115.700 -1.071 0.000 2.691 118 S HA 0.358 4.828 4.470 -0.000 0.000 0.258 118 S C 0.361 174.499 174.600 -0.770 0.000 1.078 118 S CA 1.011 58.828 58.200 -0.639 0.000 1.000 118 S CB 0.808 63.811 63.200 -0.327 0.000 0.942 118 S HN 1.218 nan 8.310 nan 0.000 0.521 119 Q N -0.167 118.974 119.800 -1.097 0.000 2.685 119 Q HA 0.612 4.952 4.340 -0.000 0.000 0.301 119 Q C -1.634 174.121 176.000 -0.409 0.000 0.924 119 Q CA -0.938 54.560 55.803 -0.509 0.000 0.755 119 Q CB 0.884 29.462 28.738 -0.267 0.000 1.470 119 Q HN 0.073 nan 8.270 nan 0.000 0.434 120 M N 1.203 120.777 119.600 -0.044 0.000 2.367 120 M HA 0.639 5.119 4.480 -0.000 0.000 0.339 120 M C -1.025 174.995 176.300 -0.467 0.000 1.177 120 M CA -0.949 54.256 55.300 -0.159 0.000 1.068 120 M CB 1.942 34.571 32.600 0.047 0.000 1.602 120 M HN 0.480 nan 8.290 nan 0.000 0.457 121 V N 2.537 121.901 119.914 -0.918 0.000 2.686 121 V HA 0.471 4.591 4.120 -0.000 0.000 0.306 121 V C -1.587 173.919 176.094 -0.980 0.000 1.065 121 V CA -0.793 60.917 62.300 -0.984 0.000 0.894 121 V CB 1.862 32.691 31.823 -1.656 0.000 1.004 121 V HN 0.656 nan 8.190 nan 0.000 0.424 122 Y N 1.803 121.997 120.300 -0.176 0.000 2.361 122 Y HA 0.742 5.292 4.550 0.000 0.000 0.337 122 Y C 0.764 176.762 175.900 0.163 0.000 0.965 122 Y CA -0.452 57.645 58.100 -0.005 0.000 1.091 122 Y CB 2.269 40.726 38.460 -0.006 0.000 1.182 122 Y HN 0.771 nan 8.280 nan 0.000 0.450 123 G N 0.897 109.959 108.800 0.436 0.000 2.547 123 G HA2 0.177 4.137 3.960 -0.000 0.000 0.291 123 G HA3 0.177 4.137 3.960 -0.000 0.000 0.291 123 G C 0.008 175.112 174.900 0.339 0.000 1.211 123 G CA -0.502 44.918 45.100 0.534 0.000 0.950 123 G HN 0.659 nan 8.290 nan 0.000 0.504 124 D N -0.438 120.169 120.400 0.344 0.000 2.350 124 D HA 0.234 4.874 4.640 -0.000 0.000 0.213 124 D C 1.568 178.010 176.300 0.237 0.000 1.031 124 D CA 1.214 55.382 54.000 0.279 0.000 0.861 124 D CB 0.409 41.431 40.800 0.369 0.000 0.926 124 D HN 0.890 nan 8.370 nan 0.000 0.520 125 G N 2.205 111.145 108.800 0.235 0.000 2.829 125 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.628 125 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.628 125 G C 0.120 175.142 174.900 0.202 0.000 1.412 125 G CA 0.040 45.279 45.100 0.233 0.000 0.864 125 G HN 0.191 nan 8.290 nan 0.000 0.544 126 D N -0.822 119.685 120.400 0.179 0.000 2.349 126 D HA 0.404 5.044 4.640 -0.000 0.000 0.214 126 D C 1.874 178.229 176.300 0.093 0.000 1.063 126 D CA 1.150 55.222 54.000 0.120 0.000 0.847 126 D CB -0.060 40.796 40.800 0.093 0.000 0.933 126 D HN 2.187 nan 8.370 nan 0.000 0.513 127 G N -0.240 108.624 108.800 0.107 0.000 2.205 127 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.261 127 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.261 127 G C 1.151 176.066 174.900 0.026 0.000 0.980 127 G CA 0.534 45.678 45.100 0.073 0.000 0.632 127 G HN 0.358 nan 8.290 nan 0.000 0.533 128 Q N -1.002 118.801 119.800 0.005 0.000 2.581 128 Q HA 0.130 4.470 4.340 -0.000 0.000 0.222 128 Q C 2.580 178.493 176.000 -0.145 0.000 0.904 128 Q CA 1.632 57.402 55.803 -0.056 0.000 0.923 128 Q CB -0.258 28.455 28.738 -0.042 0.000 1.117 128 Q HN 0.469 nan 8.270 nan 0.000 0.618 129 T N 0.174 114.647 114.554 -0.135 0.000 2.937 129 T HA 0.129 4.479 4.350 -0.000 0.000 0.260 129 T C 0.068 174.469 174.700 -0.497 0.000 1.051 129 T CA 0.851 62.750 62.100 -0.335 0.000 1.141 129 T CB 0.133 68.906 68.868 -0.159 0.000 0.879 129 T HN -0.071 nan 8.240 nan 0.000 0.459 130 F N 0.058 120.001 119.950 -0.012 0.000 2.613 130 F HA 0.576 5.103 4.527 -0.000 0.000 0.310 130 F C -0.461 175.368 175.800 0.049 0.000 1.085 130 F CA -1.979 56.047 58.000 0.045 0.000 0.945 130 F CB 1.554 40.605 39.000 0.085 0.000 1.298 130 F HN -0.060 nan 8.300 nan 0.000 0.455 131 I N -0.808 119.945 120.570 0.304 0.000 2.982 131 I HA 0.686 4.856 4.170 -0.000 0.000 0.312 131 I C -2.691 173.546 176.117 0.199 0.000 1.041 131 I CA -3.024 58.393 61.300 0.196 0.000 1.053 131 I CB 1.445 39.526 38.000 0.135 0.000 1.248 131 I HN 0.236 nan 8.210 nan 0.000 0.471 132 P HA -0.052 nan 4.420 nan 0.000 0.255 132 P C 0.377 177.728 177.300 0.086 0.000 1.151 132 P CA 0.376 63.542 63.100 0.109 0.000 0.767 132 P CB 0.207 31.938 31.700 0.053 0.000 0.736 133 L N 3.552 124.830 121.223 0.091 0.000 2.187 133 L HA -0.207 4.133 4.340 -0.000 0.000 0.213 133 L C 2.171 179.065 176.870 0.040 0.000 1.100 133 L CA 2.132 57.020 54.840 0.080 0.000 0.765 133 L CB -1.109 40.998 42.059 0.079 0.000 0.904 133 L HN 0.375 nan 8.230 nan 0.000 0.437 134 S N -1.323 114.287 115.700 -0.151 0.000 2.603 134 S HA -0.012 4.458 4.470 -0.000 0.000 0.229 134 S C 1.941 176.507 174.600 -0.057 0.000 0.972 134 S CA 0.495 58.446 58.200 -0.416 0.000 0.935 134 S CB -0.687 62.067 63.200 -0.744 0.000 0.769 134 S HN 0.403 nan 8.310 nan 0.000 0.536 135 G N 0.949 109.759 108.800 0.016 0.000 2.744 135 G HA2 0.372 4.332 3.960 -0.000 0.000 0.211 135 G HA3 0.372 4.332 3.960 -0.000 0.000 0.211 135 G C 0.501 175.461 174.900 0.100 0.000 1.143 135 G CA 0.113 45.279 45.100 0.110 0.000 0.788 135 G HN 0.673 nan 8.290 nan 0.000 0.534 136 G N -0.092 108.715 108.800 0.012 0.000 2.384 136 G HA2 0.433 4.393 3.960 -0.000 0.000 0.316 136 G HA3 0.433 4.393 3.960 -0.000 0.000 0.316 136 G C 0.642 175.388 174.900 -0.257 0.000 1.160 136 G CA -0.680 44.368 45.100 -0.087 0.000 0.936 136 G HN 0.121 nan 8.290 nan 0.000 0.455 137 I N 1.877 122.112 120.570 -0.558 0.000 2.361 137 I HA -0.141 4.029 4.170 -0.000 0.000 0.251 137 I C 2.164 178.116 176.117 -0.276 0.000 1.133 137 I CA 1.637 62.505 61.300 -0.719 0.000 1.413 137 I CB 0.216 37.698 38.000 -0.864 0.000 1.073 137 I HN 0.593 nan 8.210 nan 0.000 0.424 138 D N 0.148 120.437 120.400 -0.185 0.000 2.224 138 D HA -0.144 4.496 4.640 -0.000 0.000 0.205 138 D C 2.018 178.333 176.300 0.025 0.000 0.965 138 D CA 0.978 54.932 54.000 -0.078 0.000 0.852 138 D CB -0.778 39.974 40.800 -0.079 0.000 0.947 138 D HN 0.288 nan 8.370 nan 0.000 0.494 139 V N 0.588 120.514 119.914 0.020 0.000 2.283 139 V HA -0.189 3.931 4.120 -0.000 0.000 0.243 139 V C 2.804 179.028 176.094 0.216 0.000 1.039 139 V CA 1.153 63.512 62.300 0.098 0.000 1.016 139 V CB -0.391 31.489 31.823 0.094 0.000 0.650 139 V HN 0.119 nan 8.190 nan 0.000 0.449 140 V N 0.558 120.583 119.914 0.186 0.000 2.287 140 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 140 V C 2.732 178.966 176.094 0.234 0.000 1.053 140 V CA 2.222 64.690 62.300 0.280 0.000 1.027 140 V CB -1.191 30.747 31.823 0.192 0.000 0.646 140 V HN 0.560 nan 8.190 nan 0.000 0.447 141 A N -0.794 122.110 122.820 0.140 0.000 1.972 141 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 141 A C 2.074 179.748 177.584 0.151 0.000 1.169 141 A CA 2.167 54.281 52.037 0.127 0.000 0.635 141 A CB -0.857 18.159 19.000 0.027 0.000 0.810 141 A HN 0.799 nan 8.150 nan 0.000 0.446 142 H N -0.340 118.767 119.070 0.062 0.000 2.321 142 H HA -0.119 4.437 4.556 -0.000 0.000 0.300 142 H C 1.991 177.321 175.328 0.004 0.000 1.087 142 H CA 1.876 57.939 56.048 0.025 0.000 1.319 142 H CB 0.115 29.910 29.762 0.055 0.000 1.379 142 H HN 0.370 nan 8.280 nan 0.000 0.501 143 E N 0.397 120.798 120.200 0.334 0.000 2.051 143 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 143 E C 2.333 178.993 176.600 0.100 0.000 0.991 143 E CA 0.670 57.261 56.400 0.317 0.000 0.799 143 E CB -0.562 29.301 29.700 0.271 0.000 0.748 143 E HN 0.397 nan 8.360 nan 0.000 0.449 144 L N 1.217 122.483 121.223 0.072 0.000 2.191 144 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 144 L C 2.035 178.779 176.870 -0.210 0.000 1.103 144 L CA 1.642 56.439 54.840 -0.071 0.000 0.769 144 L CB -0.766 41.354 42.059 0.101 0.000 0.908 144 L HN 0.048 nan 8.230 nan 0.000 0.438 145 T N -1.867 112.620 114.554 -0.111 0.000 2.915 145 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 145 T C 1.698 176.236 174.700 -0.269 0.000 1.071 145 T CA 0.951 62.960 62.100 -0.152 0.000 1.132 145 T CB -0.333 68.520 68.868 -0.026 0.000 0.878 145 T HN 0.398 nan 8.240 nan 0.000 0.479 146 H N 1.064 119.963 119.070 -0.285 0.000 2.421 146 H HA 0.121 4.677 4.556 0.000 0.000 0.298 146 H C 2.529 177.492 175.328 -0.608 0.000 1.087 146 H CA 1.245 57.106 56.048 -0.311 0.000 1.330 146 H CB -0.428 29.230 29.762 -0.174 0.000 1.388 146 H HN 0.403 nan 8.280 nan 0.000 0.526 147 A N 0.412 122.636 122.820 -0.993 0.000 1.898 147 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 147 A C 2.838 180.190 177.584 -0.387 0.000 1.181 147 A CA 1.455 52.718 52.037 -1.290 0.000 0.620 147 A CB -0.790 16.952 19.000 -2.097 0.000 0.819 147 A HN 0.212 nan 8.150 nan 0.000 0.442 148 V N -0.183 119.527 119.914 -0.339 0.000 2.295 148 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 148 V C 2.749 178.780 176.094 -0.104 0.000 1.049 148 V CA 2.519 64.687 62.300 -0.220 0.000 1.024 148 V CB -1.299 30.269 31.823 -0.426 0.000 0.648 148 V HN 0.603 nan 8.190 nan 0.000 0.447 149 T N -0.485 114.006 114.554 -0.105 0.000 2.746 149 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 149 T C 1.661 176.366 174.700 0.009 0.000 1.039 149 T CA 1.707 63.792 62.100 -0.025 0.000 1.142 149 T CB -0.419 68.471 68.868 0.037 0.000 0.866 149 T HN 0.455 nan 8.240 nan 0.000 0.444 150 D N 0.205 120.611 120.400 0.010 0.000 2.149 150 D HA -0.071 4.569 4.640 -0.000 0.000 0.198 150 D C 1.454 177.708 176.300 -0.077 0.000 0.990 150 D CA 1.154 55.154 54.000 -0.001 0.000 0.839 150 D CB -0.275 40.555 40.800 0.051 0.000 0.948 150 D HN 0.488 nan 8.370 nan 0.000 0.460 151 Y N -0.091 120.206 120.300 -0.005 0.000 2.511 151 Y HA 0.032 4.582 4.550 0.000 0.000 0.279 151 Y C 2.058 177.939 175.900 -0.033 0.000 1.157 151 Y CA 0.770 58.877 58.100 0.011 0.000 1.300 151 Y CB 0.190 38.678 38.460 0.046 0.000 1.052 151 Y HN 0.046 nan 8.280 nan 0.000 0.529 152 T N -4.485 110.097 114.554 0.046 0.000 3.066 152 T HA 0.326 4.676 4.350 -0.000 0.000 0.176 152 T C 2.159 176.838 174.700 -0.035 0.000 0.826 152 T CA 0.365 62.450 62.100 -0.025 0.000 1.280 152 T CB -0.793 68.014 68.868 -0.101 0.000 2.214 152 T HN -0.081 nan 8.240 nan 0.000 0.399 153 A N 1.138 123.936 122.820 -0.038 0.000 1.940 153 A HA 0.362 4.682 4.320 -0.000 0.000 0.219 153 A C 2.226 179.814 177.584 0.007 0.000 1.176 153 A CA 1.907 53.935 52.037 -0.014 0.000 0.631 153 A CB -1.779 17.225 19.000 0.006 0.000 0.814 153 A HN 2.041 nan 8.150 nan 0.000 0.446 154 G N -1.302 107.506 108.800 0.013 0.000 2.198 154 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 154 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 154 G C 0.059 174.991 174.900 0.053 0.000 1.025 154 G CA 0.240 45.351 45.100 0.019 0.000 0.769 154 G HN 0.571 nan 8.290 nan 0.000 0.507 155 L N 0.127 121.398 121.223 0.080 0.000 2.667 155 L HA 0.076 4.416 4.340 -0.000 0.000 0.278 155 L C 1.582 178.534 176.870 0.136 0.000 1.217 155 L CA 0.073 54.978 54.840 0.109 0.000 0.935 155 L CB 0.209 42.351 42.059 0.139 0.000 1.193 155 L HN 0.196 nan 8.230 nan 0.000 0.493 156 I N 3.554 124.192 120.570 0.113 0.000 2.710 156 I HA -0.160 4.010 4.170 -0.000 0.000 0.286 156 I C 0.297 176.520 176.117 0.178 0.000 1.181 156 I CA 0.123 61.498 61.300 0.125 0.000 1.430 156 I CB 0.135 38.184 38.000 0.082 0.000 1.367 156 I HN 0.460 nan 8.210 nan 0.000 0.577 157 Y N 6.652 126.979 120.300 0.045 0.000 2.889 157 Y HA 0.161 4.711 4.550 -0.000 0.000 0.367 157 Y C 0.322 176.250 175.900 0.048 0.000 1.197 157 Y CA 0.334 58.463 58.100 0.047 0.000 1.993 157 Y CB -0.347 38.131 38.460 0.030 0.000 2.112 157 Y HN 0.509 nan 8.280 nan 0.000 0.413 158 Q N 1.790 121.579 119.800 -0.018 0.000 2.426 158 Q HA 0.256 4.596 4.340 -0.000 0.000 0.278 158 Q C -0.372 175.609 176.000 -0.032 0.000 1.007 158 Q CA -0.720 55.064 55.803 -0.031 0.000 0.850 158 Q CB 1.102 29.856 28.738 0.026 0.000 1.427 158 Q HN 0.498 nan 8.270 nan 0.000 0.391 159 N N 1.246 119.924 118.700 -0.037 0.000 1.175 159 N HA -0.312 4.428 4.740 -0.000 0.000 0.114 159 N C 0.491 175.978 175.510 -0.037 0.000 0.804 159 N CA 1.724 54.749 53.050 -0.041 0.000 0.858 159 N CB -0.646 37.814 38.487 -0.045 0.000 1.032 159 N HN 0.823 nan 8.380 nan 0.000 0.617 160 E N 0.528 120.685 120.200 -0.073 0.000 2.110 160 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 160 E C 1.958 178.657 176.600 0.165 0.000 0.988 160 E CA 1.768 58.124 56.400 -0.073 0.000 0.804 160 E CB -0.163 29.383 29.700 -0.256 0.000 0.745 160 E HN 0.618 nan 8.360 nan 0.000 0.458 161 S N -0.003 115.762 115.700 0.109 0.000 2.402 161 S HA -0.081 4.388 4.470 -0.000 0.000 0.229 161 S C 2.145 176.823 174.600 0.131 0.000 1.021 161 S CA 0.955 59.238 58.200 0.140 0.000 0.974 161 S CB -0.447 62.811 63.200 0.097 0.000 0.800 161 S HN 0.300 nan 8.310 nan 0.000 0.484 162 G N 1.304 110.136 108.800 0.052 0.000 2.403 162 G HA2 0.180 4.140 3.960 -0.000 0.000 0.216 162 G HA3 0.180 4.140 3.960 -0.000 0.000 0.216 162 G C 1.620 176.491 174.900 -0.049 0.000 1.154 162 G CA 0.580 45.636 45.100 -0.073 0.000 0.784 162 G HN 0.736 nan 8.290 nan 0.000 0.538 163 A N 0.786 123.656 122.820 0.084 0.000 1.930 163 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 163 A C 2.358 180.075 177.584 0.222 0.000 1.175 163 A CA 1.073 53.222 52.037 0.187 0.000 0.627 163 A CB -0.303 18.947 19.000 0.417 0.000 0.815 163 A HN 0.370 nan 8.150 nan 0.000 0.443 164 I N -0.036 120.703 120.570 0.281 0.000 2.252 164 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 164 I C 2.512 178.738 176.117 0.181 0.000 1.102 164 I CA 1.314 62.739 61.300 0.207 0.000 1.385 164 I CB -0.451 37.684 38.000 0.225 0.000 1.064 164 I HN 0.415 nan 8.210 nan 0.000 0.414 165 N N 1.062 119.875 118.700 0.189 0.000 2.069 165 N HA -0.236 4.504 4.740 -0.000 0.000 0.191 165 N C 1.774 177.413 175.510 0.216 0.000 1.031 165 N CA 1.664 54.852 53.050 0.230 0.000 0.852 165 N CB -0.054 38.630 38.487 0.328 0.000 1.018 165 N HN 0.256 nan 8.380 nan 0.000 0.423 166 E N 0.664 120.983 120.200 0.199 0.000 2.051 166 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 166 E C 1.893 178.560 176.600 0.111 0.000 0.991 166 E CA 1.011 57.519 56.400 0.179 0.000 0.799 166 E CB -0.519 29.221 29.700 0.067 0.000 0.748 166 E HN 0.461 nan 8.360 nan 0.000 0.449 167 A N 1.515 124.400 122.820 0.108 0.000 1.902 167 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 167 A C 2.198 179.812 177.584 0.050 0.000 1.181 167 A CA 1.127 53.211 52.037 0.077 0.000 0.623 167 A CB -0.492 18.544 19.000 0.061 0.000 0.818 167 A HN 0.157 nan 8.150 nan 0.000 0.443 168 I N 0.127 120.759 120.570 0.104 0.000 2.208 168 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 168 I C 2.562 178.753 176.117 0.124 0.000 1.097 168 I CA 1.798 63.209 61.300 0.185 0.000 1.363 168 I CB -1.498 36.656 38.000 0.258 0.000 1.051 168 I HN 0.229 nan 8.210 nan 0.000 0.413 169 S N 0.412 116.035 115.700 -0.128 0.000 2.402 169 S HA -0.154 4.315 4.470 -0.000 0.000 0.229 169 S C 1.566 176.060 174.600 -0.177 0.000 1.021 169 S CA 1.136 59.080 58.200 -0.428 0.000 0.974 169 S CB -0.129 62.202 63.200 -1.447 0.000 0.800 169 S HN 0.424 nan 8.310 nan 0.000 0.484 170 D N 1.277 121.683 120.400 0.010 0.000 2.123 170 D HA 0.049 4.688 4.640 -0.000 0.000 0.200 170 D C 1.846 178.161 176.300 0.025 0.000 0.976 170 D CA 0.653 54.743 54.000 0.149 0.000 0.831 170 D CB -0.269 40.629 40.800 0.165 0.000 0.974 170 D HN 0.335 nan 8.370 nan 0.000 0.469 171 I N 0.050 120.580 120.570 -0.066 0.000 2.113 171 I HA -0.279 3.891 4.170 -0.000 0.000 0.238 171 I C 2.017 177.944 176.117 -0.317 0.000 1.070 171 I CA 1.029 62.185 61.300 -0.240 0.000 1.332 171 I CB -0.245 37.466 38.000 -0.482 0.000 1.044 171 I HN -0.093 nan 8.210 nan 0.000 0.402 172 F N 0.808 120.726 119.950 -0.053 0.000 2.407 172 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 172 F C 2.441 178.136 175.800 -0.175 0.000 1.097 172 F CA 1.124 59.070 58.000 -0.090 0.000 1.422 172 F CB -1.095 37.933 39.000 0.045 0.000 1.067 172 F HN 0.010 nan 8.300 nan 0.000 0.539 173 G N -0.940 107.883 108.800 0.038 0.000 2.408 173 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 173 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 173 G C 1.767 176.610 174.900 -0.094 0.000 1.150 173 G CA 1.434 46.536 45.100 0.003 0.000 0.776 173 G HN 0.276 nan 8.290 nan 0.000 0.542 174 T N 1.221 115.704 114.554 -0.117 0.000 2.812 174 T HA 0.045 4.395 4.350 -0.000 0.000 0.264 174 T C 2.423 177.020 174.700 -0.172 0.000 1.042 174 T CA 0.555 62.545 62.100 -0.184 0.000 1.140 174 T CB -0.154 68.573 68.868 -0.235 0.000 0.870 174 T HN 0.126 nan 8.240 nan 0.000 0.445 175 L N 0.785 121.872 121.223 -0.226 0.000 2.083 175 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 175 L C 2.573 179.262 176.870 -0.302 0.000 1.083 175 L CA 0.832 55.542 54.840 -0.216 0.000 0.752 175 L CB -0.601 41.325 42.059 -0.222 0.000 0.899 175 L HN 0.160 nan 8.230 nan 0.000 0.433 176 V N -0.193 119.437 119.914 -0.473 0.000 2.427 176 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 176 V C 2.442 178.459 176.094 -0.128 0.000 1.051 176 V CA 1.777 63.812 62.300 -0.442 0.000 1.048 176 V CB -0.353 31.235 31.823 -0.391 0.000 0.666 176 V HN 0.488 nan 8.190 nan 0.000 0.456 177 E N -0.307 119.791 120.200 -0.170 0.000 2.077 177 E HA -0.236 4.113 4.350 -0.000 0.000 0.193 177 E C 2.056 178.524 176.600 -0.220 0.000 0.989 177 E CA 1.549 57.819 56.400 -0.216 0.000 0.800 177 E CB -0.148 29.367 29.700 -0.307 0.000 0.746 177 E HN 0.575 nan 8.360 nan 0.000 0.452 178 F N -0.504 119.338 119.950 -0.180 0.000 2.206 178 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 178 F C 2.158 177.937 175.800 -0.035 0.000 1.090 178 F CA 1.219 59.139 58.000 -0.134 0.000 1.323 178 F CB -0.493 38.399 39.000 -0.180 0.000 1.028 178 F HN 0.171 nan 8.300 nan 0.000 0.492 179 Y N 0.595 120.928 120.300 0.055 0.000 2.165 179 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 179 Y C 2.237 178.162 175.900 0.042 0.000 1.155 179 Y CA 1.422 59.560 58.100 0.064 0.000 1.164 179 Y CB -0.635 37.870 38.460 0.075 0.000 0.978 179 Y HN -0.037 nan 8.280 nan 0.000 0.513 180 A N -0.283 122.520 122.820 -0.029 0.000 2.169 180 A HA -0.022 4.298 4.320 -0.000 0.000 0.212 180 A C 1.122 178.655 177.584 -0.086 0.000 1.153 180 A CA 0.805 52.789 52.037 -0.088 0.000 0.756 180 A CB -0.499 18.529 19.000 0.046 0.000 0.813 180 A HN 0.628 nan 8.150 nan 0.000 0.471 181 N N -0.875 117.772 118.700 -0.088 0.000 2.740 181 N HA -0.157 4.583 4.740 -0.000 0.000 0.248 181 N C -0.108 175.344 175.510 -0.097 0.000 1.062 181 N CA 1.143 54.140 53.050 -0.088 0.000 0.704 181 N CB -1.057 37.395 38.487 -0.059 0.000 0.968 181 N HN 0.756 nan 8.380 nan 0.000 0.547 182 K N 1.510 121.834 120.400 -0.126 0.000 2.231 182 K HA 0.112 4.432 4.320 -0.000 0.000 0.255 182 K C -0.107 176.397 176.600 -0.160 0.000 1.108 182 K CA -0.308 55.916 56.287 -0.104 0.000 0.997 182 K CB -0.067 32.387 32.500 -0.077 0.000 1.549 182 K HN 0.123 nan 8.250 nan 0.000 0.419 183 N N 3.193 121.809 118.700 -0.139 0.000 2.689 183 N HA -0.138 4.602 4.740 -0.000 0.000 0.263 183 N C -2.476 172.877 175.510 -0.261 0.000 0.987 183 N CA 0.590 53.551 53.050 -0.149 0.000 0.782 183 N CB -0.706 37.722 38.487 -0.098 0.000 0.903 183 N HN 0.565 nan 8.380 nan 0.000 0.547 184 P HA 0.139 nan 4.420 nan 0.000 0.271 184 P C -0.161 176.700 177.300 -0.732 0.000 1.218 184 P CA 0.428 63.007 63.100 -0.868 0.000 0.780 184 P CB 0.829 31.601 31.700 -1.547 0.000 0.901 185 D N 0.298 120.280 120.400 -0.697 0.000 2.768 185 D HA 0.281 4.921 4.640 -0.000 0.000 0.327 185 D C -1.174 174.999 176.300 -0.212 0.000 1.302 185 D CA -0.625 53.235 54.000 -0.234 0.000 0.897 185 D CB -0.110 40.650 40.800 -0.066 0.000 1.420 185 D HN 0.232 nan 8.370 nan 0.000 0.494 186 W N 0.103 121.480 121.300 0.128 0.000 3.015 186 W HA 0.351 5.011 4.660 -0.000 0.000 0.429 186 W C -0.276 176.262 176.519 0.032 0.000 0.976 186 W CA -0.371 57.052 57.345 0.132 0.000 2.086 186 W CB 0.543 30.102 29.460 0.166 0.000 1.125 186 W HN 0.064 nan 8.180 nan 0.000 0.721 187 E N 0.725 121.005 120.200 0.133 0.000 2.222 187 E HA 0.409 4.759 4.350 -0.000 0.000 0.267 187 E C -0.235 176.386 176.600 0.035 0.000 0.963 187 E CA -0.898 55.560 56.400 0.097 0.000 0.837 187 E CB 2.164 31.918 29.700 0.090 0.000 1.183 187 E HN -0.178 nan 8.360 nan 0.000 0.403 188 I N 0.770 121.351 120.570 0.019 0.000 2.362 188 I HA 0.282 4.451 4.170 -0.000 0.000 0.289 188 I C 1.153 177.237 176.117 -0.054 0.000 0.994 188 I CA -0.195 61.096 61.300 -0.014 0.000 1.158 188 I CB 0.438 38.441 38.000 0.005 0.000 1.315 188 I HN 0.784 nan 8.210 nan 0.000 0.451 189 G N 5.444 114.230 108.800 -0.023 0.000 2.148 189 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 189 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 189 G C 1.011 175.950 174.900 0.065 0.000 0.981 189 G CA 0.533 45.649 45.100 0.027 0.000 0.670 189 G HN 0.752 nan 8.290 nan 0.000 0.528 190 E N 0.764 120.981 120.200 0.028 0.000 2.209 190 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 190 E C 1.278 177.922 176.600 0.074 0.000 0.993 190 E CA 1.652 58.089 56.400 0.060 0.000 0.819 190 E CB -0.373 29.348 29.700 0.034 0.000 0.745 190 E HN 0.442 nan 8.360 nan 0.000 0.477 191 D N 0.867 121.298 120.400 0.052 0.000 2.269 191 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 191 D C 1.844 178.201 176.300 0.093 0.000 0.963 191 D CA 1.543 55.572 54.000 0.050 0.000 0.864 191 D CB 0.459 41.267 40.800 0.013 0.000 0.936 191 D HN 0.362 nan 8.370 nan 0.000 0.505 192 V N -2.907 117.104 119.914 0.162 0.000 3.432 192 V HA 0.246 4.366 4.120 -0.000 0.000 0.298 192 V C 0.079 176.368 176.094 0.326 0.000 1.464 192 V CA -0.696 61.747 62.300 0.239 0.000 1.046 192 V CB -0.710 31.280 31.823 0.278 0.000 0.887 192 V HN -0.122 nan 8.190 nan 0.000 0.441 193 Y N 3.500 123.824 120.300 0.041 0.000 2.313 193 Y HA 0.477 5.027 4.550 -0.000 0.000 0.332 193 Y C 1.212 176.983 175.900 -0.214 0.000 1.071 193 Y CA 0.138 58.090 58.100 -0.248 0.000 1.169 193 Y CB 0.853 39.158 38.460 -0.258 0.000 1.192 193 Y HN 0.592 nan 8.280 nan 0.000 0.487 194 T N 5.388 119.472 114.554 -0.784 0.000 2.835 194 T HA -0.130 4.220 4.350 -0.000 0.000 0.469 194 T C -1.829 172.718 174.700 -0.255 0.000 0.780 194 T CA 0.133 61.885 62.100 -0.580 0.000 2.422 194 T CB -1.039 67.385 68.868 -0.741 0.000 1.640 194 T HN 0.693 nan 8.240 nan 0.000 0.525 195 P HA -0.044 nan 4.420 nan 0.000 0.221 195 P C 1.644 178.905 177.300 -0.064 0.000 1.145 195 P CA 1.483 64.543 63.100 -0.066 0.000 0.795 195 P CB -0.467 31.218 31.700 -0.026 0.000 0.775 196 G N -0.790 107.955 108.800 -0.091 0.000 2.985 196 G HA2 0.178 4.138 3.960 -0.000 0.000 0.209 196 G HA3 0.178 4.138 3.960 -0.000 0.000 0.209 196 G C 0.631 175.491 174.900 -0.068 0.000 1.165 196 G CA -0.032 45.026 45.100 -0.069 0.000 0.776 196 G HN 0.255 nan 8.290 nan 0.000 0.541 197 I N 1.559 122.077 120.570 -0.087 0.000 2.478 197 I HA 0.272 4.442 4.170 -0.000 0.000 0.287 197 I C -0.195 175.902 176.117 -0.034 0.000 1.042 197 I CA -0.786 60.477 61.300 -0.062 0.000 1.067 197 I CB 2.297 40.246 38.000 -0.085 0.000 1.233 197 I HN 0.030 nan 8.210 nan 0.000 0.431 198 S N 3.440 119.135 115.700 -0.008 0.000 2.646 198 S HA 0.746 5.216 4.470 -0.000 0.000 0.276 198 S C 0.967 175.585 174.600 0.031 0.000 1.222 198 S CA 0.241 58.447 58.200 0.010 0.000 1.014 198 S CB 1.683 64.888 63.200 0.008 0.000 0.991 198 S HN 1.214 nan 8.310 nan 0.000 0.533 199 G N 0.982 109.809 108.800 0.045 0.000 2.179 199 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.260 199 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.260 199 G C -0.217 174.750 174.900 0.111 0.000 0.977 199 G CA 0.392 45.530 45.100 0.063 0.000 0.641 199 G HN 1.165 nan 8.290 nan 0.000 0.533 200 D N 0.117 120.597 120.400 0.135 0.000 2.494 200 D HA 0.810 5.450 4.640 -0.000 0.000 0.259 200 D C 0.397 176.813 176.300 0.192 0.000 1.109 200 D CA 0.133 54.270 54.000 0.229 0.000 1.040 200 D CB 1.389 42.330 40.800 0.236 0.000 1.175 200 D HN 1.053 nan 8.370 nan 0.000 0.584 201 S N -1.662 114.078 115.700 0.067 0.000 2.661 201 S HA 0.270 4.740 4.470 -0.000 0.000 0.268 201 S C 0.243 174.318 174.600 -0.875 0.000 1.162 201 S CA -0.746 57.339 58.200 -0.192 0.000 0.817 201 S CB 0.883 64.042 63.200 -0.067 0.000 1.141 201 S HN 0.346 nan 8.310 nan 0.000 0.477 202 L N 0.650 121.315 121.223 -0.930 0.000 2.095 202 L HA 0.454 4.794 4.340 -0.000 0.000 0.204 202 L C 0.817 177.297 176.870 -0.650 0.000 1.080 202 L CA 1.530 55.762 54.840 -1.013 0.000 0.759 202 L CB -0.452 41.231 42.059 -0.626 0.000 0.914 202 L HN 0.728 nan 8.230 nan 0.000 0.439 203 R N -1.822 118.473 120.500 -0.340 0.000 2.799 203 R HA 0.517 4.857 4.340 -0.000 0.000 0.270 203 R C -1.227 175.150 176.300 0.129 0.000 1.010 203 R CA -0.530 55.547 56.100 -0.038 0.000 0.916 203 R CB 1.911 32.226 30.300 0.026 0.000 1.228 203 R HN -0.002 nan 8.270 nan 0.000 0.469 204 S N 1.015 116.861 115.700 0.243 0.000 2.557 204 S HA 0.345 4.815 4.470 -0.000 0.000 0.291 204 S C 0.428 175.071 174.600 0.072 0.000 1.116 204 S CA -0.617 57.686 58.200 0.172 0.000 0.992 204 S CB 1.414 64.703 63.200 0.148 0.000 1.028 204 S HN 0.669 nan 8.310 nan 0.000 0.484 205 M N 2.810 122.448 119.600 0.063 0.000 2.394 205 M HA 0.020 4.500 4.480 -0.000 0.000 0.266 205 M C 2.255 178.401 176.300 -0.256 0.000 1.098 205 M CA 0.909 56.226 55.300 0.028 0.000 1.149 205 M CB -0.291 32.454 32.600 0.242 0.000 1.369 205 M HN 0.812 nan 8.290 nan 0.000 0.450 206 S N -0.465 114.948 115.700 -0.477 0.000 2.383 206 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 206 S C 0.671 174.885 174.600 -0.643 0.000 1.026 206 S CA 1.177 58.669 58.200 -1.181 0.000 0.981 206 S CB -0.106 62.526 63.200 -0.947 0.000 0.818 206 S HN 0.415 nan 8.310 nan 0.000 0.472 207 D N 0.910 121.114 120.400 -0.328 0.000 2.586 207 D HA 0.419 5.059 4.640 -0.000 0.000 0.254 207 D C -2.526 173.700 176.300 -0.123 0.000 1.248 207 D CA -2.058 51.816 54.000 -0.210 0.000 0.843 207 D CB 1.380 42.063 40.800 -0.195 0.000 1.332 207 D HN -0.077 nan 8.370 nan 0.000 0.523 208 P HA -0.112 nan 4.420 nan 0.000 0.216 208 P C 1.255 178.571 177.300 0.027 0.000 1.150 208 P CA 1.326 64.443 63.100 0.029 0.000 0.843 208 P CB 0.283 32.019 31.700 0.060 0.000 0.787 209 A N -0.170 122.657 122.820 0.012 0.000 2.131 209 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 209 A C 2.214 179.755 177.584 -0.073 0.000 1.158 209 A CA 1.627 53.671 52.037 0.012 0.000 0.665 209 A CB -1.220 17.803 19.000 0.039 0.000 0.795 209 A HN 0.162 nan 8.150 nan 0.000 0.460 210 K N -1.581 118.700 120.400 -0.198 0.000 2.152 210 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 210 K C 0.239 176.528 176.600 -0.518 0.000 1.048 210 K CA 1.546 57.582 56.287 -0.418 0.000 0.933 210 K CB -0.209 31.902 32.500 -0.647 0.000 0.721 210 K HN 0.565 nan 8.250 nan 0.000 0.447 211 Y N -0.754 119.550 120.300 0.007 0.000 2.696 211 Y HA 0.307 4.857 4.550 -0.000 0.000 0.260 211 Y C 0.951 176.858 175.900 0.012 0.000 1.165 211 Y CA -0.242 57.862 58.100 0.007 0.000 1.189 211 Y CB 1.016 39.472 38.460 -0.007 0.000 1.180 211 Y HN 0.235 nan 8.280 nan 0.000 0.538 212 G N -0.264 108.593 108.800 0.095 0.000 2.159 212 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.256 212 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.256 212 G C -0.221 174.728 174.900 0.083 0.000 0.977 212 G CA 0.085 45.231 45.100 0.078 0.000 0.652 212 G HN 0.278 nan 8.290 nan 0.000 0.531 213 D N 1.669 122.131 120.400 0.103 0.000 2.264 213 D HA 0.446 5.086 4.640 -0.000 0.000 0.249 213 D C -1.852 174.521 176.300 0.122 0.000 1.070 213 D CA -1.165 52.900 54.000 0.108 0.000 0.912 213 D CB 1.491 42.365 40.800 0.124 0.000 1.193 213 D HN 0.180 nan 8.370 nan 0.000 0.427 214 P HA 0.057 nan 4.420 nan 0.000 0.268 214 P C -0.202 177.224 177.300 0.210 0.000 1.205 214 P CA -0.153 63.053 63.100 0.177 0.000 0.771 214 P CB 0.800 32.606 31.700 0.176 0.000 0.858 215 D N -0.133 120.438 120.400 0.285 0.000 2.535 215 D HA 0.102 4.742 4.640 -0.000 0.000 0.229 215 D C 0.053 176.680 176.300 0.545 0.000 1.238 215 D CA 0.030 54.247 54.000 0.362 0.000 0.824 215 D CB -0.267 40.764 40.800 0.385 0.000 1.045 215 D HN 0.418 nan 8.370 nan 0.000 0.500 216 H N -0.728 118.509 119.070 0.279 0.000 3.085 216 H HA 0.061 4.617 4.556 -0.000 0.000 0.356 216 H C -0.789 174.651 175.328 0.186 0.000 1.178 216 H CA -0.567 55.585 56.048 0.174 0.000 1.214 216 H CB 1.182 30.848 29.762 -0.160 0.000 1.881 216 H HN -0.178 nan 8.280 nan 0.000 0.538 217 Y N 3.157 123.374 120.300 -0.138 0.000 2.256 217 Y HA -0.256 4.294 4.550 -0.000 0.000 0.288 217 Y C 2.450 178.436 175.900 0.144 0.000 1.155 217 Y CA 2.486 60.619 58.100 0.056 0.000 1.203 217 Y CB 0.082 38.544 38.460 0.003 0.000 0.980 217 Y HN 0.582 nan 8.280 nan 0.000 0.530 218 S N -0.898 115.012 115.700 0.350 0.000 2.474 218 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 218 S C 1.389 176.009 174.600 0.034 0.000 0.997 218 S CA 1.002 59.290 58.200 0.146 0.000 0.949 218 S CB -0.332 62.942 63.200 0.123 0.000 0.766 218 S HN 0.503 nan 8.310 nan 0.000 0.517 219 K N 1.466 121.913 120.400 0.077 0.000 2.440 219 K HA 0.168 4.488 4.320 -0.000 0.000 0.206 219 K C 0.267 176.898 176.600 0.051 0.000 1.025 219 K CA -0.396 55.928 56.287 0.062 0.000 1.135 219 K CB 0.347 32.913 32.500 0.109 0.000 0.856 219 K HN 0.565 nan 8.250 nan 0.000 0.502 220 R N 0.417 120.892 120.500 -0.042 0.000 2.679 220 R HA -0.007 4.333 4.340 -0.000 0.000 0.268 220 R C -0.592 175.712 176.300 0.006 0.000 1.044 220 R CA -0.343 55.725 56.100 -0.053 0.000 1.105 220 R CB 0.120 30.232 30.300 -0.313 0.000 0.989 220 R HN -0.052 nan 8.270 nan 0.000 0.447 221 Y N 2.476 122.742 120.300 -0.056 0.000 2.336 221 Y HA 0.116 4.666 4.550 -0.000 0.000 0.335 221 Y C 0.578 176.437 175.900 -0.068 0.000 1.046 221 Y CA 0.062 58.139 58.100 -0.039 0.000 1.198 221 Y CB 1.350 39.810 38.460 -0.000 0.000 1.182 221 Y HN 0.855 nan 8.280 nan 0.000 0.502 222 T N 1.448 115.640 114.554 -0.602 0.000 3.044 222 T HA 0.359 4.709 4.350 -0.000 0.000 0.260 222 T C 0.953 175.249 174.700 -0.674 0.000 1.019 222 T CA 0.112 61.905 62.100 -0.512 0.000 0.921 222 T CB -0.287 68.404 68.868 -0.295 0.000 1.053 222 T HN 0.744 nan 8.240 nan 0.000 0.533 223 G N 1.760 109.734 108.800 -1.376 0.000 2.529 223 G HA2 0.347 4.307 3.960 -0.000 0.000 0.277 223 G HA3 0.347 4.307 3.960 -0.000 0.000 0.277 223 G C 1.004 175.691 174.900 -0.355 0.000 1.383 223 G CA 0.482 45.092 45.100 -0.817 0.000 1.050 223 G HN 0.411 nan 8.290 nan 0.000 0.526 224 T N -3.078 111.460 114.554 -0.025 0.000 2.985 224 T HA 0.233 4.583 4.350 -0.000 0.000 0.254 224 T C 0.915 175.713 174.700 0.164 0.000 1.021 224 T CA 0.017 62.152 62.100 0.057 0.000 0.957 224 T CB 0.040 68.926 68.868 0.030 0.000 1.047 224 T HN 0.472 nan 8.240 nan 0.000 0.511 225 Q N 1.619 121.592 119.800 0.289 0.000 2.454 225 Q HA 0.214 4.554 4.340 -0.000 0.000 0.247 225 Q C -0.058 176.059 176.000 0.195 0.000 1.028 225 Q CA 0.245 56.174 55.803 0.210 0.000 0.910 225 Q CB 0.199 29.032 28.738 0.158 0.000 1.276 225 Q HN 0.363 nan 8.270 nan 0.000 0.489 226 D N 1.430 121.904 120.400 0.124 0.000 2.708 226 D HA -0.234 4.406 4.640 -0.000 0.000 0.236 226 D C -0.873 175.504 176.300 0.128 0.000 1.146 226 D CA 0.867 54.950 54.000 0.138 0.000 0.662 226 D CB -1.327 39.546 40.800 0.122 0.000 1.059 226 D HN 0.765 nan 8.370 nan 0.000 0.428 227 N N -0.984 117.782 118.700 0.110 0.000 2.721 227 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 227 N C 0.955 176.492 175.510 0.046 0.000 1.072 227 N CA 1.849 54.939 53.050 0.067 0.000 0.710 227 N CB -1.464 37.043 38.487 0.032 0.000 0.993 227 N HN 1.222 nan 8.380 nan 0.000 0.547 228 G N -1.582 107.283 108.800 0.109 0.000 2.132 228 G HA2 0.027 3.987 3.960 -0.000 0.000 0.228 228 G HA3 0.027 3.987 3.960 -0.000 0.000 0.228 228 G C 0.768 175.788 174.900 0.200 0.000 1.000 228 G CA 0.719 45.880 45.100 0.101 0.000 0.693 228 G HN 1.550 nan 8.290 nan 0.000 0.515 229 G N -1.941 107.025 108.800 0.276 0.000 2.225 229 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.264 229 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.264 229 G C 1.690 176.656 174.900 0.110 0.000 1.060 229 G CA 1.450 46.696 45.100 0.243 0.000 0.833 229 G HN 2.159 nan 8.290 nan 0.000 0.498 230 V N -3.484 116.426 119.914 -0.007 0.000 2.490 230 V HA -0.112 4.008 4.120 -0.000 0.000 0.250 230 V C 1.998 177.994 176.094 -0.163 0.000 1.061 230 V CA 2.561 64.761 62.300 -0.166 0.000 1.064 230 V CB -0.648 30.856 31.823 -0.531 0.000 0.670 230 V HN 0.523 nan 8.190 nan 0.000 0.461 231 H N -0.739 118.363 119.070 0.054 0.000 2.553 231 H HA 0.419 4.975 4.556 -0.000 0.000 0.265 231 H C 1.819 177.192 175.328 0.075 0.000 0.964 231 H CA 1.004 57.105 56.048 0.089 0.000 1.156 231 H CB 0.187 29.997 29.762 0.081 0.000 1.411 231 H HN 0.433 nan 8.280 nan 0.000 0.558 232 I N -0.227 120.431 120.570 0.146 0.000 2.681 232 I HA -0.105 4.065 4.170 -0.000 0.000 0.247 232 I C 1.387 177.597 176.117 0.155 0.000 1.091 232 I CA 0.303 61.668 61.300 0.109 0.000 1.442 232 I CB 0.035 38.042 38.000 0.013 0.000 1.219 232 I HN 0.135 nan 8.210 nan 0.000 0.451 233 N N 1.195 120.011 118.700 0.193 0.000 2.573 233 N HA -0.098 4.642 4.740 -0.000 0.000 0.187 233 N C 1.851 177.563 175.510 0.336 0.000 1.107 233 N CA 1.267 54.486 53.050 0.282 0.000 0.918 233 N CB -0.234 38.424 38.487 0.286 0.000 0.966 233 N HN 0.376 nan 8.380 nan 0.000 0.448 234 S N -0.643 115.194 115.700 0.228 0.000 2.447 234 S HA -0.037 4.433 4.470 -0.000 0.000 0.233 234 S C 2.098 176.776 174.600 0.130 0.000 1.006 234 S CA 0.896 59.200 58.200 0.172 0.000 0.957 234 S CB -0.693 62.588 63.200 0.136 0.000 0.773 234 S HN 0.306 nan 8.310 nan 0.000 0.507 235 G N 2.098 110.986 108.800 0.148 0.000 2.450 235 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.220 235 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.220 235 G C 1.327 176.288 174.900 0.102 0.000 1.130 235 G CA 0.923 46.093 45.100 0.118 0.000 0.760 235 G HN 0.592 nan 8.290 nan 0.000 0.557 236 I N 0.694 121.355 120.570 0.151 0.000 2.226 236 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 236 I C 2.407 178.515 176.117 -0.016 0.000 1.100 236 I CA 0.604 61.988 61.300 0.140 0.000 1.374 236 I CB -0.118 38.075 38.000 0.321 0.000 1.057 236 I HN 0.074 nan 8.210 nan 0.000 0.413 237 I N 0.654 121.166 120.570 -0.098 0.000 2.406 237 I HA -0.176 3.994 4.170 -0.000 0.000 0.249 237 I C 2.132 178.185 176.117 -0.106 0.000 1.122 237 I CA 1.273 62.478 61.300 -0.158 0.000 1.431 237 I CB -1.576 36.320 38.000 -0.174 0.000 1.087 237 I HN 0.278 nan 8.210 nan 0.000 0.424 238 N N 1.445 120.117 118.700 -0.046 0.000 2.120 238 N HA -0.216 4.524 4.740 -0.000 0.000 0.188 238 N C 1.832 177.313 175.510 -0.048 0.000 1.024 238 N CA 1.172 54.205 53.050 -0.029 0.000 0.852 238 N CB -0.278 38.229 38.487 0.034 0.000 1.003 238 N HN 0.249 nan 8.380 nan 0.000 0.424 239 K N 1.227 121.587 120.400 -0.066 0.000 2.057 239 K HA 0.070 4.390 4.320 -0.000 0.000 0.207 239 K C 1.782 178.295 176.600 -0.144 0.000 1.049 239 K CA 1.294 57.514 56.287 -0.111 0.000 0.931 239 K CB -0.580 31.839 32.500 -0.135 0.000 0.714 239 K HN 0.105 nan 8.250 nan 0.000 0.440 240 A N 0.529 123.226 122.820 -0.204 0.000 1.902 240 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 240 A C 2.382 179.787 177.584 -0.299 0.000 1.181 240 A CA 2.106 53.937 52.037 -0.345 0.000 0.623 240 A CB -1.105 17.504 19.000 -0.651 0.000 0.818 240 A HN 0.432 nan 8.150 nan 0.000 0.443 241 A N -1.510 121.159 122.820 -0.252 0.000 1.902 241 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 241 A C 2.149 179.580 177.584 -0.255 0.000 1.181 241 A CA 1.662 53.529 52.037 -0.283 0.000 0.623 241 A CB -0.841 17.910 19.000 -0.415 0.000 0.818 241 A HN 0.768 nan 8.150 nan 0.000 0.443 242 Y N 0.555 120.631 120.300 -0.374 0.000 2.181 242 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 242 Y C 1.911 177.475 175.900 -0.561 0.000 1.146 242 Y CA 1.877 59.582 58.100 -0.659 0.000 1.164 242 Y CB -0.306 37.816 38.460 -0.564 0.000 0.982 242 Y HN 0.215 nan 8.280 nan 0.000 0.515 243 L N -0.417 120.563 121.223 -0.405 0.000 2.056 243 L HA -0.227 4.113 4.340 -0.000 0.000 0.207 243 L C 2.462 179.121 176.870 -0.351 0.000 1.078 243 L CA 1.407 56.017 54.840 -0.383 0.000 0.749 243 L CB -0.562 41.378 42.059 -0.198 0.000 0.901 243 L HN 0.273 nan 8.230 nan 0.000 0.433 244 I N -0.969 119.439 120.570 -0.271 0.000 2.208 244 I HA -0.341 3.829 4.170 -0.000 0.000 0.245 244 I C 2.825 178.815 176.117 -0.212 0.000 1.097 244 I CA 1.588 62.786 61.300 -0.171 0.000 1.363 244 I CB -0.282 37.684 38.000 -0.056 0.000 1.051 244 I HN 0.243 nan 8.210 nan 0.000 0.413 245 S N -0.105 115.409 115.700 -0.310 0.000 2.348 245 S HA -0.138 4.332 4.470 -0.000 0.000 0.219 245 S C 1.967 176.331 174.600 -0.392 0.000 1.033 245 S CA 1.050 59.074 58.200 -0.293 0.000 0.974 245 S CB 0.037 63.097 63.200 -0.234 0.000 0.868 245 S HN 0.350 nan 8.310 nan 0.000 0.459 246 Q N 0.341 119.722 119.800 -0.697 0.000 2.339 246 Q HA 0.314 4.654 4.340 -0.000 0.000 0.205 246 Q C 1.336 177.052 176.000 -0.474 0.000 0.925 246 Q CA 0.699 56.102 55.803 -0.667 0.000 0.898 246 Q CB -0.349 27.696 28.738 -1.154 0.000 1.013 246 Q HN 0.644 nan 8.270 nan 0.000 0.504 247 G N -0.189 108.339 108.800 -0.454 0.000 2.796 247 G HA2 0.174 4.134 3.960 -0.000 0.000 0.571 247 G HA3 0.174 4.134 3.960 -0.000 0.000 0.571 247 G C 0.056 174.821 174.900 -0.225 0.000 1.370 247 G CA -0.070 44.869 45.100 -0.269 0.000 0.856 247 G HN 0.790 nan 8.290 nan 0.000 0.538 248 G N -2.606 106.123 108.800 -0.118 0.000 2.361 248 G HA2 0.598 4.558 3.960 -0.000 0.000 0.331 248 G HA3 0.598 4.558 3.960 -0.000 0.000 0.331 248 G C -0.662 174.232 174.900 -0.009 0.000 1.324 248 G CA 0.504 45.571 45.100 -0.056 0.000 0.984 248 G HN 1.829 nan 8.290 nan 0.000 0.586 249 T N 0.533 115.100 114.554 0.022 0.000 2.786 249 T HA 0.602 4.952 4.350 -0.000 0.000 0.283 249 T C -0.907 173.856 174.700 0.106 0.000 0.992 249 T CA -0.197 61.934 62.100 0.051 0.000 0.954 249 T CB 1.195 70.077 68.868 0.023 0.000 0.934 249 T HN 0.780 nan 8.240 nan 0.000 0.440 250 H N 2.035 121.112 119.070 0.013 0.000 2.658 250 H HA 0.351 4.907 4.556 -0.000 0.000 0.337 250 H C -0.743 174.660 175.328 0.125 0.000 1.009 250 H CA -1.064 54.991 56.048 0.012 0.000 1.231 250 H CB 0.185 29.994 29.762 0.078 0.000 1.508 250 H HN 0.665 nan 8.280 nan 0.000 0.517 251 Y N 3.044 123.204 120.300 -0.233 0.000 3.305 251 Y HA -0.251 4.299 4.550 -0.000 0.000 0.212 251 Y C 1.640 177.502 175.900 -0.063 0.000 1.248 251 Y CA 1.730 59.715 58.100 -0.192 0.000 1.359 251 Y CB -1.479 36.831 38.460 -0.251 0.000 1.407 251 Y HN 1.095 nan 8.280 nan 0.000 0.572 252 G N -2.184 106.650 108.800 0.056 0.000 2.179 252 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 252 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 252 G C -0.068 174.872 174.900 0.066 0.000 0.977 252 G CA 0.024 45.157 45.100 0.055 0.000 0.641 252 G HN 0.683 nan 8.290 nan 0.000 0.533 253 V N 1.663 121.635 119.914 0.097 0.000 2.370 253 V HA 0.626 4.746 4.120 -0.000 0.000 0.279 253 V C 0.494 176.633 176.094 0.075 0.000 1.029 253 V CA -0.241 62.113 62.300 0.090 0.000 0.870 253 V CB 1.693 33.586 31.823 0.118 0.000 0.984 253 V HN 0.310 nan 8.190 nan 0.000 0.451 254 S N 3.930 119.656 115.700 0.045 0.000 2.499 254 S HA 0.640 5.110 4.470 -0.000 0.000 0.279 254 S C -0.278 174.328 174.600 0.011 0.000 1.219 254 S CA -0.496 57.718 58.200 0.024 0.000 1.062 254 S CB 1.519 64.725 63.200 0.010 0.000 0.978 254 S HN 0.487 nan 8.310 nan 0.000 0.489 255 V N 3.629 123.536 119.914 -0.011 0.000 2.531 255 V HA 0.366 4.486 4.120 -0.000 0.000 0.301 255 V C -0.311 175.745 176.094 -0.063 0.000 1.034 255 V CA -0.833 61.447 62.300 -0.035 0.000 0.865 255 V CB 1.880 33.671 31.823 -0.054 0.000 0.995 255 V HN 0.658 nan 8.190 nan 0.000 0.424 256 V N 3.948 123.827 119.914 -0.059 0.000 2.432 256 V HA 0.477 4.597 4.120 -0.000 0.000 0.271 256 V C 1.111 177.144 176.094 -0.101 0.000 1.046 256 V CA -0.097 62.160 62.300 -0.072 0.000 0.945 256 V CB 1.210 33.001 31.823 -0.055 0.000 0.992 256 V HN 1.005 nan 8.190 nan 0.000 0.471 257 G N 4.141 112.862 108.800 -0.132 0.000 2.441 257 G HA2 0.397 4.357 3.960 -0.000 0.000 0.243 257 G HA3 0.397 4.357 3.960 -0.000 0.000 0.243 257 G C 0.590 175.411 174.900 -0.132 0.000 1.281 257 G CA -0.313 44.688 45.100 -0.166 0.000 0.854 257 G HN 0.986 nan 8.290 nan 0.000 0.560 258 I N -0.315 120.176 120.570 -0.131 0.000 4.154 258 I HA 0.542 4.712 4.170 -0.000 0.000 0.334 258 I C 0.786 176.840 176.117 -0.105 0.000 1.371 258 I CA 0.011 61.239 61.300 -0.121 0.000 1.110 258 I CB -0.148 37.770 38.000 -0.136 0.000 1.085 258 I HN 0.919 nan 8.210 nan 0.000 0.398 259 G N 1.983 110.720 108.800 -0.106 0.000 2.690 259 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.686 259 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.686 259 G C 0.089 174.960 174.900 -0.047 0.000 1.277 259 G CA -0.293 44.760 45.100 -0.079 0.000 0.799 259 G HN 0.317 nan 8.290 nan 0.000 0.613 260 R N 0.042 120.514 120.500 -0.046 0.000 2.075 260 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 260 R C 2.028 178.339 176.300 0.018 0.000 1.126 260 R CA 1.758 57.840 56.100 -0.030 0.000 0.963 260 R CB -0.195 29.998 30.300 -0.178 0.000 0.858 260 R HN 0.639 nan 8.270 nan 0.000 0.435 261 D N 0.812 121.226 120.400 0.024 0.000 2.097 261 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 261 D C 1.673 178.048 176.300 0.125 0.000 0.989 261 D CA 1.358 55.401 54.000 0.071 0.000 0.827 261 D CB -0.045 40.785 40.800 0.049 0.000 0.966 261 D HN 0.224 nan 8.370 nan 0.000 0.456 262 K N 0.141 120.601 120.400 0.100 0.000 2.097 262 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 262 K C 2.125 178.852 176.600 0.212 0.000 1.050 262 K CA 0.184 56.566 56.287 0.159 0.000 0.938 262 K CB -0.122 32.374 32.500 -0.007 0.000 0.718 262 K HN 0.023 nan 8.250 nan 0.000 0.442 263 L N 0.992 122.303 121.223 0.146 0.000 2.012 263 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 263 L C 2.117 179.143 176.870 0.258 0.000 1.073 263 L CA 2.160 57.106 54.840 0.177 0.000 0.748 263 L CB -1.006 41.082 42.059 0.048 0.000 0.891 263 L HN 0.165 nan 8.230 nan 0.000 0.431 264 G N -0.840 108.094 108.800 0.223 0.000 2.418 264 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 264 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 264 G C 1.679 176.929 174.900 0.584 0.000 1.158 264 G CA 0.877 46.205 45.100 0.379 0.000 0.771 264 G HN 0.435 nan 8.290 nan 0.000 0.545 265 K N -0.174 120.503 120.400 0.463 0.000 2.057 265 K HA 0.065 4.385 4.320 -0.000 0.000 0.206 265 K C 2.451 179.296 176.600 0.408 0.000 1.050 265 K CA 0.851 57.400 56.287 0.436 0.000 0.935 265 K CB -0.212 32.484 32.500 0.327 0.000 0.715 265 K HN 0.327 nan 8.250 nan 0.000 0.439 266 I N -0.005 120.804 120.570 0.399 0.000 2.179 266 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 266 I C 1.976 178.260 176.117 0.277 0.000 1.088 266 I CA 1.338 62.831 61.300 0.321 0.000 1.357 266 I CB -0.214 37.980 38.000 0.323 0.000 1.051 266 I HN 0.025 nan 8.210 nan 0.000 0.409 267 F N -0.303 119.805 119.950 0.263 0.000 2.234 267 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 267 F C 2.428 178.454 175.800 0.377 0.000 1.087 267 F CA 1.315 59.484 58.000 0.281 0.000 1.340 267 F CB -0.714 38.400 39.000 0.190 0.000 1.031 267 F HN 0.030 nan 8.300 nan 0.000 0.500 268 Y N 0.769 121.366 120.300 0.495 0.000 2.200 268 Y HA -0.201 4.349 4.550 -0.000 0.000 0.290 268 Y C 2.715 178.661 175.900 0.077 0.000 1.137 268 Y CA 1.755 59.968 58.100 0.189 0.000 1.163 268 Y CB -0.402 37.977 38.460 -0.136 0.000 0.988 268 Y HN -0.082 nan 8.280 nan 0.000 0.518 269 R N 0.091 120.682 120.500 0.151 0.000 2.081 269 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 269 R C 2.370 178.648 176.300 -0.036 0.000 1.131 269 R CA 1.284 57.397 56.100 0.022 0.000 0.960 269 R CB -0.547 29.826 30.300 0.122 0.000 0.856 269 R HN 0.421 nan 8.270 nan 0.000 0.436 270 A N 1.129 123.977 122.820 0.047 0.000 1.883 270 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 270 A C 2.045 179.620 177.584 -0.014 0.000 1.186 270 A CA 1.379 53.453 52.037 0.062 0.000 0.624 270 A CB -0.654 18.294 19.000 -0.086 0.000 0.822 270 A HN 0.398 nan 8.150 nan 0.000 0.444 271 L N 0.362 121.556 121.223 -0.049 0.000 2.017 271 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 271 L C 2.610 179.359 176.870 -0.201 0.000 1.073 271 L CA 2.956 57.745 54.840 -0.084 0.000 0.745 271 L CB -0.734 41.287 42.059 -0.064 0.000 0.894 271 L HN 0.548 nan 8.230 nan 0.000 0.432 272 T N -4.669 109.668 114.554 -0.362 0.000 3.067 272 T HA 0.021 4.371 4.350 -0.000 0.000 0.257 272 T C 1.542 176.060 174.700 -0.303 0.000 1.105 272 T CA 0.495 62.371 62.100 -0.374 0.000 1.104 272 T CB 0.044 68.564 68.868 -0.579 0.000 0.925 272 T HN 0.409 nan 8.240 nan 0.000 0.498 273 Q N -0.994 118.594 119.800 -0.355 0.000 2.342 273 Q HA 0.244 4.584 4.340 -0.000 0.000 0.261 273 Q C 0.707 176.317 176.000 -0.649 0.000 0.841 273 Q CA 0.488 55.959 55.803 -0.553 0.000 0.969 273 Q CB 0.484 28.730 28.738 -0.820 0.000 1.136 273 Q HN 0.633 nan 8.270 nan 0.000 0.528 274 Y N -0.131 120.121 120.300 -0.080 0.000 2.526 274 Y HA 0.299 4.849 4.550 -0.000 0.000 0.265 274 Y C 0.950 176.814 175.900 -0.060 0.000 1.092 274 Y CA -0.325 57.734 58.100 -0.069 0.000 1.277 274 Y CB 0.781 39.193 38.460 -0.080 0.000 1.228 274 Y HN -0.126 nan 8.280 nan 0.000 0.507 275 L N 1.305 122.568 121.223 0.068 0.000 2.436 275 L HA 0.356 4.696 4.340 -0.000 0.000 0.265 275 L C 0.647 177.531 176.870 0.023 0.000 1.168 275 L CA -0.148 54.718 54.840 0.043 0.000 0.815 275 L CB 0.913 42.994 42.059 0.036 0.000 1.109 275 L HN 0.151 nan 8.230 nan 0.000 0.462 276 T N -1.857 112.715 114.554 0.031 0.000 2.888 276 T HA 0.416 4.766 4.350 -0.000 0.000 0.288 276 T C -2.267 172.453 174.700 0.033 0.000 1.063 276 T CA -1.855 60.258 62.100 0.022 0.000 1.010 276 T CB 1.879 70.760 68.868 0.021 0.000 1.214 276 T HN 0.214 nan 8.240 nan 0.000 0.533 277 P HA -0.057 nan 4.420 nan 0.000 0.217 277 P C 1.230 178.559 177.300 0.049 0.000 1.148 277 P CA 1.490 64.613 63.100 0.039 0.000 0.828 277 P CB -0.126 31.590 31.700 0.027 0.000 0.783 278 T N -5.925 108.653 114.554 0.040 0.000 3.176 278 T HA 0.241 4.591 4.350 -0.000 0.000 0.263 278 T C 0.559 175.288 174.700 0.048 0.000 1.021 278 T CA -0.381 61.744 62.100 0.041 0.000 0.905 278 T CB -0.674 68.210 68.868 0.027 0.000 1.057 278 T HN -0.185 nan 8.240 nan 0.000 0.558 279 S N 3.910 119.644 115.700 0.057 0.000 2.552 279 S HA 0.260 4.730 4.470 -0.000 0.000 0.289 279 S C 0.592 175.254 174.600 0.102 0.000 1.304 279 S CA -0.500 57.739 58.200 0.065 0.000 1.063 279 S CB 0.071 63.310 63.200 0.065 0.000 0.848 279 S HN 0.873 nan 8.310 nan 0.000 0.499 280 N N 1.179 119.939 118.700 0.100 0.000 2.671 280 N HA 0.419 5.159 4.740 -0.000 0.000 0.303 280 N C 0.404 176.084 175.510 0.283 0.000 1.277 280 N CA -0.900 52.245 53.050 0.157 0.000 0.933 280 N CB -0.215 38.312 38.487 0.066 0.000 1.190 280 N HN 0.266 nan 8.380 nan 0.000 0.600 281 F N -0.475 119.493 119.950 0.030 0.000 2.095 281 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 281 F C 2.720 178.454 175.800 -0.111 0.000 1.104 281 F CA 1.227 59.231 58.000 0.007 0.000 1.232 281 F CB -1.198 37.812 39.000 0.017 0.000 0.987 281 F HN 0.599 nan 8.300 nan 0.000 0.475 282 S N -0.648 115.085 115.700 0.055 0.000 2.382 282 S HA -0.210 4.260 4.470 -0.000 0.000 0.228 282 S C 1.939 176.466 174.600 -0.122 0.000 1.027 282 S CA 1.362 59.510 58.200 -0.087 0.000 0.991 282 S CB -0.214 62.935 63.200 -0.085 0.000 0.823 282 S HN 0.509 nan 8.310 nan 0.000 0.469 283 Q N -0.112 119.653 119.800 -0.059 0.000 2.230 283 Q HA 0.006 4.346 4.340 -0.000 0.000 0.202 283 Q C 2.126 178.053 176.000 -0.123 0.000 0.963 283 Q CA 1.082 56.838 55.803 -0.078 0.000 0.866 283 Q CB -0.231 28.493 28.738 -0.024 0.000 0.931 283 Q HN 0.496 nan 8.270 nan 0.000 0.452 284 L N 0.994 122.154 121.223 -0.105 0.000 2.056 284 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 284 L C 2.320 178.943 176.870 -0.413 0.000 1.078 284 L CA 1.744 56.490 54.840 -0.157 0.000 0.749 284 L CB -0.392 41.642 42.059 -0.043 0.000 0.901 284 L HN 0.037 nan 8.230 nan 0.000 0.433 285 R N -0.341 119.773 120.500 -0.644 0.000 2.073 285 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 285 R C 2.140 178.081 176.300 -0.600 0.000 1.134 285 R CA 1.523 56.954 56.100 -1.116 0.000 0.952 285 R CB -0.460 29.254 30.300 -0.977 0.000 0.850 285 R HN 0.502 nan 8.270 nan 0.000 0.433 286 A N 0.746 123.336 122.820 -0.384 0.000 1.902 286 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 286 A C 2.370 179.766 177.584 -0.312 0.000 1.181 286 A CA 1.678 53.542 52.037 -0.289 0.000 0.623 286 A CB -0.744 18.126 19.000 -0.217 0.000 0.818 286 A HN 0.566 nan 8.150 nan 0.000 0.443 287 A N -0.196 122.450 122.820 -0.290 0.000 1.902 287 A HA 0.179 4.499 4.320 -0.000 0.000 0.217 287 A C 2.493 179.925 177.584 -0.254 0.000 1.181 287 A CA 2.040 53.916 52.037 -0.269 0.000 0.623 287 A CB -0.958 17.980 19.000 -0.103 0.000 0.818 287 A HN 1.032 nan 8.150 nan 0.000 0.443 288 A N -0.646 122.000 122.820 -0.289 0.000 1.930 288 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 288 A C 2.218 179.720 177.584 -0.137 0.000 1.175 288 A CA 1.671 53.562 52.037 -0.244 0.000 0.627 288 A CB -0.832 18.015 19.000 -0.255 0.000 0.815 288 A HN 0.357 nan 8.150 nan 0.000 0.443 289 V N -0.145 119.661 119.914 -0.180 0.000 2.307 289 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 289 V C 2.749 178.770 176.094 -0.122 0.000 1.045 289 V CA 2.336 64.567 62.300 -0.114 0.000 1.024 289 V CB -0.711 31.028 31.823 -0.141 0.000 0.651 289 V HN 0.694 nan 8.190 nan 0.000 0.449 290 Q N 0.403 120.064 119.800 -0.231 0.000 2.124 290 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 290 Q C 2.310 178.211 176.000 -0.164 0.000 0.977 290 Q CA 2.277 57.904 55.803 -0.294 0.000 0.850 290 Q CB -0.460 27.889 28.738 -0.648 0.000 0.901 290 Q HN 0.614 nan 8.270 nan 0.000 0.429 291 S N 0.027 115.675 115.700 -0.087 0.000 2.356 291 S HA -0.104 4.366 4.470 -0.000 0.000 0.223 291 S C 1.929 176.567 174.600 0.065 0.000 1.032 291 S CA 1.011 59.266 58.200 0.093 0.000 1.005 291 S CB -0.624 62.649 63.200 0.121 0.000 0.867 291 S HN 0.605 nan 8.310 nan 0.000 0.449 292 A N 1.224 124.094 122.820 0.082 0.000 1.933 292 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 292 A C 2.299 179.964 177.584 0.135 0.000 1.175 292 A CA 1.981 54.133 52.037 0.192 0.000 0.628 292 A CB -1.237 17.884 19.000 0.203 0.000 0.814 292 A HN 0.475 nan 8.150 nan 0.000 0.444 293 T N 0.292 114.877 114.554 0.050 0.000 2.737 293 T HA -0.120 4.230 4.350 -0.000 0.000 0.265 293 T C 1.508 176.208 174.700 -0.000 0.000 1.038 293 T CA 1.513 63.629 62.100 0.026 0.000 1.144 293 T CB -0.421 68.437 68.868 -0.016 0.000 0.866 293 T HN 0.476 nan 8.240 nan 0.000 0.434 294 D N 1.197 121.592 120.400 -0.009 0.000 2.123 294 D HA -0.038 4.602 4.640 -0.000 0.000 0.196 294 D C 2.073 178.315 176.300 -0.096 0.000 0.992 294 D CA 0.931 54.922 54.000 -0.015 0.000 0.833 294 D CB -0.326 40.500 40.800 0.043 0.000 0.954 294 D HN 0.336 nan 8.370 nan 0.000 0.455 295 L N -1.278 119.817 121.223 -0.212 0.000 2.162 295 L HA -0.071 4.268 4.340 -0.000 0.000 0.205 295 L C 1.386 177.834 176.870 -0.704 0.000 1.086 295 L CA 0.805 55.319 54.840 -0.544 0.000 0.778 295 L CB -0.075 41.449 42.059 -0.891 0.000 0.928 295 L HN 0.057 nan 8.230 nan 0.000 0.446 296 Y N -0.726 119.596 120.300 0.036 0.000 2.527 296 Y HA 0.510 5.060 4.550 -0.000 0.000 0.247 296 Y C 0.966 176.877 175.900 0.019 0.000 1.138 296 Y CA -0.223 57.894 58.100 0.027 0.000 1.228 296 Y CB 0.575 39.052 38.460 0.029 0.000 1.252 296 Y HN 0.060 nan 8.280 nan 0.000 0.531 297 G N 0.430 109.293 108.800 0.105 0.000 2.784 297 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.686 297 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.686 297 G C 0.631 175.571 174.900 0.066 0.000 1.156 297 G CA -0.237 44.905 45.100 0.069 0.000 0.757 297 G HN 0.373 nan 8.290 nan 0.000 0.642 298 S N -0.798 114.923 115.700 0.035 0.000 2.442 298 S HA -0.048 4.422 4.470 -0.000 0.000 0.236 298 S C 1.942 176.558 174.600 0.026 0.000 1.007 298 S CA 2.272 60.486 58.200 0.023 0.000 0.965 298 S CB -0.165 63.039 63.200 0.006 0.000 0.773 298 S HN 2.245 nan 8.310 nan 0.000 0.504 299 T N -0.011 114.561 114.554 0.030 0.000 3.176 299 T HA 0.363 4.713 4.350 -0.000 0.000 0.263 299 T C 0.500 175.218 174.700 0.030 0.000 1.021 299 T CA -0.071 62.043 62.100 0.025 0.000 0.905 299 T CB -0.239 68.640 68.868 0.018 0.000 1.057 299 T HN 0.458 nan 8.240 nan 0.000 0.558 300 S N 0.567 116.296 115.700 0.047 0.000 2.614 300 S HA 0.274 4.744 4.470 -0.000 0.000 0.265 300 S C 1.250 175.861 174.600 0.018 0.000 1.303 300 S CA -0.547 57.681 58.200 0.046 0.000 1.000 300 S CB 1.556 64.816 63.200 0.101 0.000 0.935 300 S HN 0.217 nan 8.310 nan 0.000 0.551 301 Q N 0.592 120.384 119.800 -0.012 0.000 2.167 301 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 301 Q C 1.552 177.525 176.000 -0.044 0.000 0.970 301 Q CA 1.878 57.662 55.803 -0.031 0.000 0.855 301 Q CB -0.542 28.166 28.738 -0.051 0.000 0.911 301 Q HN 0.849 nan 8.270 nan 0.000 0.438 302 E N -0.699 119.454 120.200 -0.078 0.000 2.058 302 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 302 E C 1.972 178.586 176.600 0.023 0.000 0.997 302 E CA 1.550 57.895 56.400 -0.091 0.000 0.801 302 E CB -0.408 29.144 29.700 -0.246 0.000 0.746 302 E HN 0.197 nan 8.360 nan 0.000 0.450 303 V N 0.939 120.890 119.914 0.061 0.000 2.343 303 V HA -0.279 3.840 4.120 -0.000 0.000 0.247 303 V C 2.198 178.319 176.094 0.046 0.000 1.051 303 V CA 1.794 64.134 62.300 0.067 0.000 1.036 303 V CB -0.881 30.978 31.823 0.059 0.000 0.654 303 V HN 0.361 nan 8.190 nan 0.000 0.451 304 A N -0.396 122.441 122.820 0.028 0.000 1.883 304 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 304 A C 2.487 180.087 177.584 0.027 0.000 1.186 304 A CA 2.371 54.422 52.037 0.022 0.000 0.624 304 A CB -0.750 18.255 19.000 0.009 0.000 0.822 304 A HN 0.509 nan 8.150 nan 0.000 0.444 305 S N -0.583 115.125 115.700 0.014 0.000 2.382 305 S HA -0.104 4.366 4.470 -0.000 0.000 0.228 305 S C 1.855 176.481 174.600 0.043 0.000 1.027 305 S CA 1.301 59.505 58.200 0.006 0.000 0.991 305 S CB -0.369 62.814 63.200 -0.028 0.000 0.823 305 S HN 0.345 nan 8.310 nan 0.000 0.469 306 V N 1.904 121.872 119.914 0.089 0.000 2.358 306 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 306 V C 2.245 178.497 176.094 0.262 0.000 1.047 306 V CA 1.585 63.999 62.300 0.189 0.000 1.035 306 V CB -0.491 31.450 31.823 0.197 0.000 0.658 306 V HN 0.429 nan 8.190 nan 0.000 0.452 307 K N -0.588 119.906 120.400 0.155 0.000 2.057 307 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 307 K C 2.341 179.023 176.600 0.137 0.000 1.049 307 K CA 1.214 57.584 56.287 0.139 0.000 0.931 307 K CB -0.225 32.313 32.500 0.064 0.000 0.714 307 K HN 0.378 nan 8.250 nan 0.000 0.440 308 Q N 0.236 120.089 119.800 0.087 0.000 2.084 308 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 308 Q C 2.221 178.256 176.000 0.059 0.000 0.978 308 Q CA 1.580 57.421 55.803 0.064 0.000 0.844 308 Q CB -0.294 28.464 28.738 0.034 0.000 0.898 308 Q HN 0.331 nan 8.270 nan 0.000 0.426 309 A N 0.073 122.907 122.820 0.023 0.000 1.877 309 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 309 A C 1.908 179.419 177.584 -0.122 0.000 1.186 309 A CA 1.233 53.220 52.037 -0.083 0.000 0.620 309 A CB -0.817 18.069 19.000 -0.191 0.000 0.822 309 A HN 0.276 nan 8.150 nan 0.000 0.443 310 F N 0.506 120.466 119.950 0.017 0.000 2.186 310 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 310 F C 2.080 177.875 175.800 -0.009 0.000 1.090 310 F CA 1.482 59.478 58.000 -0.007 0.000 1.307 310 F CB -0.224 38.758 39.000 -0.030 0.000 1.019 310 F HN 0.201 nan 8.300 nan 0.000 0.489 311 D N 0.095 120.596 120.400 0.168 0.000 2.117 311 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 311 D C 2.378 178.744 176.300 0.110 0.000 0.987 311 D CA 1.379 55.445 54.000 0.110 0.000 0.829 311 D CB -0.564 40.292 40.800 0.093 0.000 0.961 311 D HN 0.230 nan 8.370 nan 0.000 0.460 312 A N 0.709 123.605 122.820 0.126 0.000 1.940 312 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 312 A C 2.210 179.958 177.584 0.274 0.000 1.176 312 A CA 1.848 54.011 52.037 0.210 0.000 0.631 312 A CB -0.529 18.603 19.000 0.219 0.000 0.814 312 A HN 0.254 nan 8.150 nan 0.000 0.446 313 V N -3.778 116.209 119.914 0.121 0.000 3.577 313 V HA 0.536 4.656 4.120 -0.000 0.000 0.294 313 V C 1.227 177.053 176.094 -0.447 0.000 1.317 313 V CA 0.454 62.751 62.300 -0.007 0.000 1.169 313 V CB -0.970 30.873 31.823 0.034 0.000 1.011 313 V HN 1.491 nan 8.190 nan 0.000 0.426 314 G N 0.255 108.850 108.800 -0.342 0.000 2.160 314 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.251 314 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.251 314 G C -0.005 174.817 174.900 -0.130 0.000 1.008 314 G CA 0.186 45.107 45.100 -0.298 0.000 0.724 314 G HN 0.885 nan 8.290 nan 0.000 0.514 315 V N 1.019 120.898 119.914 -0.058 0.000 2.333 315 V HA 0.500 4.620 4.120 -0.000 0.000 0.274 315 V C 0.689 176.748 176.094 -0.060 0.000 1.028 315 V CA -0.133 62.103 62.300 -0.105 0.000 0.851 315 V CB 1.347 33.242 31.823 0.120 0.000 1.000 315 V HN 0.498 nan 8.190 nan 0.000 0.456 316 K N 0.000 120.322 120.400 -0.130 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.234 56.287 -0.087 0.000 0.838 316 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543