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 2tlx_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM 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 0.000 176.101 176.117 -0.027 0.000 1.063 1 I CA 0.000 61.239 61.300 -0.102 0.000 1.566 1 I CB 0.000 37.772 38.000 -0.379 0.000 1.214 2 T N 3.008 117.542 114.554 -0.032 0.000 2.799 2 T HA 0.768 5.118 4.350 -0.000 0.000 0.286 2 T C 0.085 174.778 174.700 -0.010 0.000 0.973 2 T CA -0.020 62.077 62.100 -0.005 0.000 1.035 2 T CB 1.373 70.238 68.868 -0.004 0.000 0.932 2 T HN 0.927 nan 8.240 nan 0.000 0.469 3 G N 1.753 110.561 108.800 0.013 0.000 2.428 3 G HA2 0.482 4.442 3.960 -0.000 0.000 0.305 3 G HA3 0.482 4.442 3.960 -0.000 0.000 0.305 3 G C -1.228 173.708 174.900 0.060 0.000 1.260 3 G CA -0.678 44.434 45.100 0.019 0.000 0.853 3 G HN 0.567 nan 8.290 nan 0.000 0.480 4 T N 1.405 116.023 114.554 0.106 0.000 2.795 4 T HA 0.590 4.940 4.350 -0.000 0.000 0.282 4 T C 0.286 175.077 174.700 0.150 0.000 0.980 4 T CA -0.082 62.096 62.100 0.130 0.000 1.012 4 T CB 1.259 70.237 68.868 0.184 0.000 0.936 4 T HN 0.511 nan 8.240 nan 0.000 0.457 5 S N 2.657 118.420 115.700 0.106 0.000 2.531 5 S HA 0.463 4.933 4.470 -0.000 0.000 0.279 5 S C 0.521 175.192 174.600 0.119 0.000 1.305 5 S CA -0.342 57.919 58.200 0.101 0.000 1.058 5 S CB 0.820 64.053 63.200 0.055 0.000 0.899 5 S HN 0.790 nan 8.310 nan 0.000 0.493 6 T N 1.687 116.328 114.554 0.145 0.000 2.681 6 T HA 0.605 4.955 4.350 -0.000 0.000 0.296 6 T C -1.635 173.133 174.700 0.112 0.000 1.157 6 T CA -0.511 61.671 62.100 0.137 0.000 1.025 6 T CB 1.023 70.009 68.868 0.197 0.000 1.441 6 T HN 0.291 nan 8.240 nan 0.000 0.504 7 V N 1.550 121.513 119.914 0.082 0.000 2.531 7 V HA 0.785 4.905 4.120 -0.000 0.000 0.301 7 V C 0.738 176.855 176.094 0.038 0.000 1.034 7 V CA -0.367 61.966 62.300 0.056 0.000 0.865 7 V CB 1.212 33.057 31.823 0.037 0.000 0.995 7 V HN 1.075 nan 8.190 nan 0.000 0.424 8 G N 2.152 110.980 108.800 0.047 0.000 2.820 8 G HA2 0.734 4.694 3.960 -0.000 0.000 0.291 8 G HA3 0.734 4.694 3.960 -0.000 0.000 0.291 8 G C -1.374 173.544 174.900 0.031 0.000 1.323 8 G CA -0.769 44.364 45.100 0.055 0.000 1.055 8 G HN 0.720 nan 8.290 nan 0.000 0.520 9 V N -0.788 119.152 119.914 0.044 0.000 2.789 9 V HA 0.946 5.066 4.120 -0.000 0.000 0.311 9 V C 0.164 176.078 176.094 -0.299 0.000 1.073 9 V CA 0.564 62.829 62.300 -0.059 0.000 0.921 9 V CB 1.688 33.541 31.823 0.049 0.000 1.009 9 V HN 1.529 nan 8.190 nan 0.000 0.426 10 G N 4.684 113.198 108.800 -0.476 0.000 2.682 10 G HA2 0.650 4.610 3.960 -0.000 0.000 0.303 10 G HA3 0.650 4.610 3.960 -0.000 0.000 0.303 10 G C -1.765 172.783 174.900 -0.588 0.000 1.341 10 G CA -0.962 43.642 45.100 -0.828 0.000 0.784 10 G HN 0.803 nan 8.290 nan 0.000 0.497 11 R N -0.685 119.569 120.500 -0.410 0.000 2.599 11 R HA 0.608 4.948 4.340 -0.000 0.000 0.295 11 R C 0.500 176.709 176.300 -0.152 0.000 0.963 11 R CA -0.201 55.816 56.100 -0.139 0.000 0.883 11 R CB 1.715 32.071 30.300 0.093 0.000 1.171 11 R HN 0.826 nan 8.270 nan 0.000 0.450 12 G N 0.757 109.461 108.800 -0.160 0.000 2.525 12 G HA2 0.158 4.118 3.960 -0.000 0.000 0.287 12 G HA3 0.158 4.118 3.960 -0.000 0.000 0.287 12 G C 0.826 175.684 174.900 -0.071 0.000 1.350 12 G CA -0.594 44.409 45.100 -0.162 0.000 1.039 12 G HN 0.408 nan 8.290 nan 0.000 0.513 13 V N -0.101 119.781 119.914 -0.053 0.000 2.392 13 V HA -0.123 3.997 4.120 -0.000 0.000 0.249 13 V C 2.460 178.566 176.094 0.020 0.000 1.059 13 V CA 1.387 63.685 62.300 -0.002 0.000 1.051 13 V CB -0.532 31.297 31.823 0.010 0.000 0.658 13 V HN 0.439 nan 8.190 nan 0.000 0.455 14 L N -0.041 121.192 121.223 0.017 0.000 2.611 14 L HA 0.316 4.656 4.340 -0.000 0.000 0.229 14 L C 1.682 178.562 176.870 0.016 0.000 1.137 14 L CA 0.792 55.647 54.840 0.024 0.000 0.901 14 L CB -0.285 41.792 42.059 0.030 0.000 1.098 14 L HN 0.563 nan 8.230 nan 0.000 0.456 15 G N 0.380 109.187 108.800 0.012 0.000 2.175 15 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 15 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 15 G C -0.011 174.898 174.900 0.016 0.000 0.982 15 G CA 0.224 45.339 45.100 0.024 0.000 0.641 15 G HN 0.520 nan 8.290 nan 0.000 0.527 16 D N 0.402 120.792 120.400 -0.016 0.000 2.302 16 D HA 0.422 5.062 4.640 -0.000 0.000 0.248 16 D C 0.242 176.504 176.300 -0.065 0.000 1.094 16 D CA -0.311 53.667 54.000 -0.037 0.000 0.897 16 D CB 1.093 41.857 40.800 -0.059 0.000 1.200 16 D HN 0.451 nan 8.370 nan 0.000 0.429 17 Q N 1.068 120.847 119.800 -0.036 0.000 2.267 17 Q HA 0.267 4.606 4.340 -0.000 0.000 0.255 17 Q C -0.576 175.343 176.000 -0.136 0.000 0.923 17 Q CA -0.643 55.141 55.803 -0.031 0.000 0.925 17 Q CB 0.716 29.502 28.738 0.080 0.000 1.195 17 Q HN 0.538 nan 8.270 nan 0.000 0.417 18 K N 2.381 122.649 120.400 -0.221 0.000 2.536 18 K HA 0.452 4.772 4.320 -0.000 0.000 0.269 18 K C -1.179 175.300 176.600 -0.202 0.000 0.965 18 K CA -0.994 55.112 56.287 -0.300 0.000 0.860 18 K CB 1.094 33.172 32.500 -0.703 0.000 1.423 18 K HN 0.443 nan 8.250 nan 0.000 0.438 19 N N 1.564 120.206 118.700 -0.098 0.000 2.498 19 N HA 0.492 5.232 4.740 -0.000 0.000 0.287 19 N C -0.241 175.292 175.510 0.039 0.000 1.097 19 N CA -0.424 52.614 53.050 -0.020 0.000 0.973 19 N CB 1.112 39.616 38.487 0.028 0.000 1.153 19 N HN 0.583 nan 8.380 nan 0.000 0.472 20 I N -1.610 118.962 120.570 0.003 0.000 2.769 20 I HA 0.470 4.639 4.170 -0.000 0.000 0.298 20 I C -0.691 175.448 176.117 0.036 0.000 1.128 20 I CA -1.117 60.204 61.300 0.035 0.000 1.031 20 I CB 1.967 39.925 38.000 -0.070 0.000 1.235 20 I HN 0.147 nan 8.210 nan 0.000 0.423 21 N N 3.096 121.835 118.700 0.066 0.000 2.430 21 N HA 0.456 5.196 4.740 -0.000 0.000 0.265 21 N C -0.371 175.218 175.510 0.132 0.000 1.100 21 N CA -0.065 53.025 53.050 0.068 0.000 0.961 21 N CB 1.173 39.660 38.487 0.001 0.000 1.075 21 N HN 0.829 nan 8.380 nan 0.000 0.478 22 T N -1.391 113.236 114.554 0.122 0.000 2.864 22 T HA 0.588 4.938 4.350 -0.000 0.000 0.289 22 T C -0.387 174.439 174.700 0.210 0.000 1.082 22 T CA -0.819 61.381 62.100 0.166 0.000 1.009 22 T CB 1.745 70.763 68.868 0.250 0.000 1.234 22 T HN 0.155 nan 8.240 nan 0.000 0.526 23 T N 1.478 116.195 114.554 0.272 0.000 2.861 23 T HA 0.514 4.864 4.350 -0.000 0.000 0.287 23 T C -1.910 173.004 174.700 0.357 0.000 1.003 23 T CA -0.468 61.786 62.100 0.258 0.000 0.977 23 T CB 0.985 69.953 68.868 0.166 0.000 0.996 23 T HN 0.636 nan 8.240 nan 0.000 0.448 24 Y N 2.028 122.397 120.300 0.115 0.000 2.341 24 Y HA 0.631 5.181 4.550 -0.000 0.000 0.337 24 Y C -0.117 175.777 175.900 -0.009 0.000 1.014 24 Y CA -0.950 57.104 58.100 -0.077 0.000 1.111 24 Y CB 1.540 39.870 38.460 -0.216 0.000 1.194 24 Y HN 0.569 nan 8.280 nan 0.000 0.462 25 S N 4.737 120.140 115.700 -0.494 0.000 2.479 25 S HA 0.385 4.855 4.470 -0.000 0.000 0.169 25 S C -0.012 174.364 174.600 -0.374 0.000 1.181 25 S CA 0.358 58.300 58.200 -0.431 0.000 1.169 25 S CB -0.424 62.729 63.200 -0.078 0.000 1.384 25 S HN 1.050 nan 8.310 nan 0.000 0.412 26 T N 1.698 115.820 114.554 -0.720 0.000 13.229 26 T HA -0.252 4.098 4.350 -0.000 0.000 0.418 26 T C -0.032 174.399 174.700 -0.448 0.000 1.449 26 T CA 1.882 63.718 62.100 -0.439 0.000 2.373 26 T CB -1.457 67.301 68.868 -0.183 0.000 2.798 26 T HN 0.639 nan 8.240 nan 0.000 0.615 27 Y N -0.209 119.934 120.300 -0.262 0.000 2.568 27 Y HA 0.616 5.166 4.550 -0.000 0.000 0.327 27 Y C -0.065 175.635 175.900 -0.334 0.000 1.163 27 Y CA -1.025 56.905 58.100 -0.284 0.000 1.219 27 Y CB 0.765 38.917 38.460 -0.512 0.000 1.308 27 Y HN 0.267 nan 8.280 nan 0.000 0.503 28 Y N 0.790 121.176 120.300 0.143 0.000 2.341 28 Y HA 0.322 4.871 4.550 -0.000 0.000 0.340 28 Y C -0.945 175.002 175.900 0.078 0.000 0.997 28 Y CA -0.667 57.562 58.100 0.215 0.000 1.149 28 Y CB 0.204 38.811 38.460 0.245 0.000 1.171 28 Y HN 0.385 nan 8.280 nan 0.000 0.494 29 Y N 2.191 122.700 120.300 0.348 0.000 2.419 29 Y HA 0.390 4.940 4.550 -0.001 0.000 0.328 29 Y C 0.012 175.989 175.900 0.128 0.000 1.162 29 Y CA -1.139 57.105 58.100 0.241 0.000 1.174 29 Y CB 1.106 39.645 38.460 0.131 0.000 1.228 29 Y HN 0.392 nan 8.280 nan 0.000 0.473 30 L N 3.333 124.649 121.223 0.154 0.000 2.395 30 L HA 0.192 4.532 4.340 -0.000 0.000 0.268 30 L C -0.368 176.373 176.870 -0.214 0.000 1.223 30 L CA 0.282 54.904 54.840 -0.364 0.000 1.093 30 L CB -0.324 41.350 42.059 -0.642 0.000 1.349 30 L HN 0.562 nan 8.230 nan 0.000 0.427 31 Q N 2.178 121.942 119.800 -0.060 0.000 2.295 31 Q HA 0.178 4.518 4.340 -0.000 0.000 0.259 31 Q C -1.475 174.470 176.000 -0.092 0.000 0.966 31 Q CA -0.705 54.999 55.803 -0.166 0.000 0.763 31 Q CB 2.089 30.715 28.738 -0.187 0.000 1.283 31 Q HN 0.312 nan 8.270 nan 0.000 0.445 32 D N 3.112 123.429 120.400 -0.138 0.000 2.373 32 D HA 0.199 4.839 4.640 -0.000 0.000 0.227 32 D C -0.295 175.865 176.300 -0.234 0.000 1.091 32 D CA -0.193 53.723 54.000 -0.140 0.000 0.840 32 D CB 0.910 41.559 40.800 -0.253 0.000 1.060 32 D HN 0.681 nan 8.370 nan 0.000 0.502 33 N N 1.249 119.862 118.700 -0.146 0.000 2.336 33 N HA -0.036 4.704 4.740 -0.000 0.000 0.189 33 N C 1.219 176.661 175.510 -0.113 0.000 1.113 33 N CA 0.359 53.334 53.050 -0.125 0.000 0.858 33 N CB 0.515 38.968 38.487 -0.057 0.000 0.970 33 N HN 0.457 nan 8.380 nan 0.000 0.471 34 T N -2.235 112.239 114.554 -0.134 0.000 3.100 34 T HA 0.173 4.522 4.350 -0.000 0.000 0.253 34 T C 0.686 175.273 174.700 -0.187 0.000 1.118 34 T CA 0.050 62.078 62.100 -0.120 0.000 1.058 34 T CB 0.176 68.987 68.868 -0.095 0.000 0.953 34 T HN -0.026 nan 8.240 nan 0.000 0.515 35 R N 0.987 121.296 120.500 -0.318 0.000 2.371 35 R HA 0.554 4.894 4.340 -0.000 0.000 0.312 35 R C 1.059 177.040 176.300 -0.531 0.000 0.980 35 R CA -0.070 55.652 56.100 -0.630 0.000 0.867 35 R CB 1.304 30.992 30.300 -1.018 0.000 1.163 35 R HN 0.370 nan 8.270 nan 0.000 0.492 36 G N 2.673 111.322 108.800 -0.252 0.000 2.574 36 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.286 36 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.286 36 G C 0.146 175.029 174.900 -0.028 0.000 1.212 36 G CA 0.399 45.479 45.100 -0.033 0.000 0.979 36 G HN 0.615 nan 8.290 nan 0.000 0.557 37 D N 2.788 123.201 120.400 0.021 0.000 2.328 37 D HA 0.447 5.087 4.640 -0.000 0.000 0.226 37 D C 1.234 177.624 176.300 0.151 0.000 1.066 37 D CA 1.913 55.959 54.000 0.076 0.000 0.861 37 D CB 0.003 40.860 40.800 0.094 0.000 0.912 37 D HN 1.680 nan 8.370 nan 0.000 0.521 38 G N 0.199 109.018 108.800 0.031 0.000 2.428 38 G HA2 -0.039 3.920 3.960 -0.000 0.000 0.681 38 G HA3 -0.039 3.920 3.960 -0.000 0.000 0.681 38 G C -1.190 173.655 174.900 -0.091 0.000 1.340 38 G CA -1.006 44.022 45.100 -0.120 0.000 0.915 38 G HN 0.084 nan 8.290 nan 0.000 0.645 39 I N 0.293 120.672 120.570 -0.319 0.000 2.436 39 I HA 0.592 4.762 4.170 -0.000 0.000 0.289 39 I C -0.832 175.173 176.117 -0.187 0.000 1.010 39 I CA -0.676 60.559 61.300 -0.109 0.000 1.098 39 I CB 1.674 39.529 38.000 -0.240 0.000 1.266 39 I HN 0.331 nan 8.210 nan 0.000 0.434 40 F N 3.255 123.324 119.950 0.199 0.000 2.493 40 F HA 0.492 5.019 4.527 -0.000 0.000 0.329 40 F C 0.158 176.063 175.800 0.176 0.000 1.126 40 F CA -0.626 57.470 58.000 0.160 0.000 0.937 40 F CB 2.221 41.314 39.000 0.155 0.000 1.146 40 F HN 0.198 nan 8.300 nan 0.000 0.442 41 T N 2.855 117.514 114.554 0.175 0.000 2.824 41 T HA 0.557 4.907 4.350 -0.000 0.000 0.282 41 T C -1.263 173.495 174.700 0.096 0.000 0.993 41 T CA -0.654 61.563 62.100 0.196 0.000 0.967 41 T CB 0.761 69.681 68.868 0.087 0.000 0.960 41 T HN 0.255 nan 8.240 nan 0.000 0.441 42 Y N 0.862 121.349 120.300 0.312 0.000 2.509 42 Y HA 0.492 5.042 4.550 -0.000 0.000 0.341 42 Y C 0.167 176.307 175.900 0.400 0.000 1.038 42 Y CA -1.305 56.993 58.100 0.330 0.000 1.089 42 Y CB 1.262 39.848 38.460 0.209 0.000 1.241 42 Y HN 0.471 nan 8.280 nan 0.000 0.468 43 D N 1.024 121.717 120.400 0.488 0.000 2.317 43 D HA 0.403 5.043 4.640 -0.000 0.000 0.234 43 D C 0.133 176.584 176.300 0.251 0.000 1.112 43 D CA -0.121 54.097 54.000 0.364 0.000 0.840 43 D CB 1.587 42.367 40.800 -0.033 0.000 1.078 43 D HN 0.679 nan 8.370 nan 0.000 0.486 44 A N 4.006 126.985 122.820 0.265 0.000 2.251 44 A HA 0.067 4.387 4.320 -0.000 0.000 0.209 44 A C 0.851 178.508 177.584 0.123 0.000 1.187 44 A CA -0.054 52.101 52.037 0.196 0.000 0.823 44 A CB -0.412 18.740 19.000 0.252 0.000 0.846 44 A HN 0.743 nan 8.150 nan 0.000 0.486 45 K N -1.746 118.690 120.400 0.060 0.000 3.071 45 K HA -0.289 4.031 4.320 -0.000 0.000 0.262 45 K C -0.486 176.074 176.600 -0.067 0.000 0.977 45 K CA 0.717 56.938 56.287 -0.110 0.000 0.721 45 K CB -2.164 30.301 32.500 -0.058 0.000 1.293 45 K HN 0.610 nan 8.250 nan 0.000 0.475 46 Y N -3.457 116.935 120.300 0.153 0.000 4.881 46 Y HA -0.356 4.193 4.550 -0.001 0.000 0.241 46 Y C 0.687 176.579 175.900 -0.013 0.000 0.985 46 Y CA 1.270 59.419 58.100 0.081 0.000 1.976 46 Y CB -1.945 36.558 38.460 0.071 0.000 1.528 46 Y HN 0.358 nan 8.280 nan 0.000 0.581 47 R N -0.285 120.266 120.500 0.085 0.000 2.700 47 R HA 0.641 4.981 4.340 -0.000 0.000 0.253 47 R C 1.251 177.464 176.300 -0.146 0.000 1.091 47 R CA 0.161 56.251 56.100 -0.016 0.000 1.104 47 R CB 0.702 31.012 30.300 0.017 0.000 1.202 47 R HN 0.201 nan 8.270 nan 0.000 0.532 48 T N -3.295 111.162 114.554 -0.162 0.000 3.092 48 T HA 0.031 4.380 4.350 -0.000 0.000 0.258 48 T C 0.575 175.319 174.700 0.075 0.000 1.031 48 T CA -0.467 61.528 62.100 -0.174 0.000 0.925 48 T CB -0.174 68.556 68.868 -0.229 0.000 1.036 48 T HN 0.655 nan 8.240 nan 0.000 0.544 49 T N 1.621 116.203 114.554 0.047 0.000 2.869 49 T HA 0.669 5.019 4.350 -0.000 0.000 0.295 49 T C -0.250 174.486 174.700 0.060 0.000 0.987 49 T CA -0.764 61.364 62.100 0.047 0.000 1.109 49 T CB 1.009 69.889 68.868 0.020 0.000 0.932 49 T HN 0.282 nan 8.240 nan 0.000 0.518 50 L N 3.891 125.126 121.223 0.021 0.000 2.370 50 L HA 0.458 4.798 4.340 -0.000 0.000 0.266 50 L C -1.131 175.676 176.870 -0.106 0.000 1.002 50 L CA -2.166 52.653 54.840 -0.035 0.000 0.818 50 L CB 2.459 44.479 42.059 -0.065 0.000 1.325 50 L HN 0.554 nan 8.230 nan 0.000 0.418 51 P HA 0.203 nan 4.420 nan 0.000 0.245 51 P C 0.516 177.758 177.300 -0.097 0.000 1.203 51 P CA 0.569 63.494 63.100 -0.291 0.000 0.792 51 P CB 0.982 32.177 31.700 -0.842 0.000 0.997 52 G N 0.006 108.804 108.800 -0.004 0.000 2.451 52 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.208 52 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.208 52 G C -0.888 174.145 174.900 0.222 0.000 1.248 52 G CA -0.362 44.808 45.100 0.116 0.000 0.989 52 G HN 0.240 nan 8.290 nan 0.000 0.559 53 S N -0.257 115.592 115.700 0.248 0.000 2.509 53 S HA 0.609 5.079 4.470 -0.000 0.000 0.297 53 S C 0.154 174.927 174.600 0.288 0.000 1.118 53 S CA -0.441 57.902 58.200 0.238 0.000 1.074 53 S CB 1.673 64.912 63.200 0.066 0.000 1.038 53 S HN 1.166 nan 8.310 nan 0.000 0.498 54 L N 4.077 125.411 121.223 0.184 0.000 2.540 54 L HA 0.114 4.454 4.340 -0.000 0.000 0.276 54 L C -0.091 176.872 176.870 0.156 0.000 1.212 54 L CA 0.118 54.902 54.840 -0.093 0.000 0.893 54 L CB 0.068 42.082 42.059 -0.075 0.000 1.138 54 L HN 0.739 nan 8.230 nan 0.000 0.491 55 W N 6.935 128.232 121.300 -0.004 0.000 2.381 55 W HA 0.430 5.090 4.660 0.000 0.000 0.321 55 W C -0.593 175.971 176.519 0.076 0.000 1.407 55 W CA -0.278 57.104 57.345 0.062 0.000 1.274 55 W CB 0.601 30.072 29.460 0.019 0.000 1.310 55 W HN 0.742 nan 8.180 nan 0.000 0.551 56 A N 5.096 127.836 122.820 -0.134 0.000 2.350 56 A HA 0.514 4.833 4.320 -0.000 0.000 0.324 56 A C -1.515 175.984 177.584 -0.141 0.000 1.118 56 A CA -0.574 51.263 52.037 -0.333 0.000 0.783 56 A CB 1.702 20.231 19.000 -0.784 0.000 1.236 56 A HN 0.610 nan 8.150 nan 0.000 0.457 57 D N 0.529 120.971 120.400 0.069 0.000 2.857 57 D HA 0.593 5.232 4.640 -0.000 0.000 0.227 57 D C 0.629 177.102 176.300 0.287 0.000 1.192 57 D CA 0.170 54.248 54.000 0.130 0.000 0.857 57 D CB 1.971 42.764 40.800 -0.013 0.000 1.645 57 D HN 0.489 nan 8.370 nan 0.000 0.482 58 A N 2.520 125.474 122.820 0.225 0.000 2.016 58 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 58 A C 1.017 178.728 177.584 0.213 0.000 1.162 58 A CA 1.449 53.618 52.037 0.219 0.000 0.662 58 A CB -0.078 18.992 19.000 0.117 0.000 0.812 58 A HN 0.663 nan 8.150 nan 0.000 0.450 59 D N -4.044 116.379 120.400 0.038 0.000 2.556 59 D HA 0.084 4.724 4.640 -0.000 0.000 0.237 59 D C 0.276 176.305 176.300 -0.453 0.000 1.296 59 D CA 0.052 53.994 54.000 -0.097 0.000 0.807 59 D CB -0.722 40.031 40.800 -0.078 0.000 1.084 59 D HN 0.081 nan 8.370 nan 0.000 0.510 60 N N 0.284 118.608 118.700 -0.627 0.000 2.800 60 N HA -0.190 4.550 4.740 -0.000 0.000 0.250 60 N C -1.132 174.142 175.510 -0.393 0.000 1.078 60 N CA 0.792 53.437 53.050 -0.675 0.000 0.804 60 N CB -1.020 36.761 38.487 -1.177 0.000 1.135 60 N HN 0.547 nan 8.380 nan 0.000 0.565 61 Q N -0.371 119.140 119.800 -0.482 0.000 2.333 61 Q HA 0.392 4.732 4.340 -0.000 0.000 0.268 61 Q C -0.779 174.969 176.000 -0.420 0.000 1.007 61 Q CA -0.373 55.297 55.803 -0.221 0.000 0.810 61 Q CB 0.766 29.541 28.738 0.061 0.000 1.264 61 Q HN 0.228 nan 8.270 nan 0.000 0.452 62 F N 2.193 121.914 119.950 -0.383 0.000 2.449 62 F HA 0.320 4.847 4.527 -0.000 0.000 0.329 62 F C -0.058 175.488 175.800 -0.423 0.000 1.245 62 F CA -0.339 57.487 58.000 -0.289 0.000 1.193 62 F CB 0.319 39.131 39.000 -0.312 0.000 1.425 62 F HN 0.541 nan 8.300 nan 0.000 0.544 63 F N 0.633 120.644 119.950 0.102 0.000 2.653 63 F HA 0.435 4.962 4.527 -0.000 0.000 0.304 63 F C 1.343 177.195 175.800 0.087 0.000 1.092 63 F CA -0.496 57.548 58.000 0.073 0.000 1.279 63 F CB -0.134 38.886 39.000 0.033 0.000 1.044 63 F HN 0.213 nan 8.300 nan 0.000 0.564 64 A N 0.216 123.183 122.820 0.246 0.000 2.371 64 A HA 0.378 4.698 4.320 -0.000 0.000 0.257 64 A C 1.511 179.237 177.584 0.238 0.000 1.089 64 A CA 0.329 52.504 52.037 0.230 0.000 0.794 64 A CB 0.284 19.429 19.000 0.242 0.000 1.029 64 A HN 0.330 nan 8.150 nan 0.000 0.488 65 S N 0.810 116.645 115.700 0.225 0.000 2.423 65 S HA -0.224 4.246 4.470 -0.000 0.000 0.231 65 S C 1.616 176.396 174.600 0.301 0.000 1.014 65 S CA 1.645 59.976 58.200 0.218 0.000 0.965 65 S CB -0.683 62.631 63.200 0.189 0.000 0.785 65 S HN 0.809 nan 8.310 nan 0.000 0.495 66 Y N 2.777 123.220 120.300 0.238 0.000 2.352 66 Y HA -0.065 4.485 4.550 -0.000 0.000 0.292 66 Y C 1.368 177.569 175.900 0.502 0.000 1.136 66 Y CA 1.494 59.804 58.100 0.351 0.000 1.227 66 Y CB -0.334 38.268 38.460 0.237 0.000 0.991 66 Y HN 0.215 nan 8.280 nan 0.000 0.545 67 D N -0.387 120.272 120.400 0.432 0.000 2.277 67 D HA -0.052 4.588 4.640 -0.000 0.000 0.208 67 D C 2.232 178.473 176.300 -0.098 0.000 0.962 67 D CA 0.971 55.109 54.000 0.232 0.000 0.865 67 D CB -0.365 40.604 40.800 0.280 0.000 0.939 67 D HN 0.444 nan 8.370 nan 0.000 0.510 68 A N 1.821 124.629 122.820 -0.020 0.000 1.908 68 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 68 A C -0.220 177.239 177.584 -0.209 0.000 1.181 68 A CA 1.311 53.286 52.037 -0.104 0.000 0.627 68 A CB -1.437 17.553 19.000 -0.017 0.000 0.818 68 A HN 0.196 nan 8.150 nan 0.000 0.445 69 P HA -0.037 nan 4.420 nan 0.000 0.219 69 P C 1.587 178.638 177.300 -0.415 0.000 1.150 69 P CA 1.697 64.609 63.100 -0.312 0.000 0.814 69 P CB -0.095 31.375 31.700 -0.383 0.000 0.787 70 A N -0.470 122.002 122.820 -0.579 0.000 1.929 70 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 70 A C 2.313 179.541 177.584 -0.593 0.000 1.176 70 A CA 1.452 53.056 52.037 -0.721 0.000 0.628 70 A CB -1.652 16.404 19.000 -1.574 0.000 0.816 70 A HN 0.014 nan 8.150 nan 0.000 0.444 71 V N 0.630 120.202 119.914 -0.570 0.000 2.332 71 V HA -0.248 3.871 4.120 -0.000 0.000 0.248 71 V C 2.125 177.999 176.094 -0.366 0.000 1.055 71 V CA 2.401 64.411 62.300 -0.484 0.000 1.038 71 V CB -0.693 30.871 31.823 -0.432 0.000 0.651 71 V HN 0.488 nan 8.190 nan 0.000 0.450 72 D N -0.064 120.117 120.400 -0.365 0.000 2.162 72 D HA -0.010 4.630 4.640 -0.000 0.000 0.203 72 D C 2.221 178.360 176.300 -0.268 0.000 0.967 72 D CA 1.399 55.154 54.000 -0.409 0.000 0.840 72 D CB -0.218 40.425 40.800 -0.263 0.000 0.972 72 D HN 0.410 nan 8.370 nan 0.000 0.482 73 A N 0.159 122.819 122.820 -0.267 0.000 1.933 73 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 73 A C 2.026 179.590 177.584 -0.035 0.000 1.175 73 A CA 1.746 53.655 52.037 -0.213 0.000 0.628 73 A CB -0.762 18.079 19.000 -0.264 0.000 0.814 73 A HN 0.274 nan 8.150 nan 0.000 0.444 74 H N -2.602 116.356 119.070 -0.186 0.000 2.363 74 H HA -0.103 4.453 4.556 -0.000 0.000 0.301 74 H C 1.786 177.051 175.328 -0.104 0.000 1.074 74 H CA 1.970 57.933 56.048 -0.141 0.000 1.354 74 H CB -0.311 29.299 29.762 -0.253 0.000 1.397 74 H HN 0.565 nan 8.280 nan 0.000 0.516 75 Y N -0.636 119.519 120.300 -0.242 0.000 2.220 75 Y HA -0.216 4.334 4.550 -0.000 0.000 0.291 75 Y C 1.431 177.241 175.900 -0.150 0.000 1.129 75 Y CA 1.446 59.375 58.100 -0.284 0.000 1.161 75 Y CB -0.277 37.924 38.460 -0.431 0.000 0.997 75 Y HN 0.206 nan 8.280 nan 0.000 0.522 76 Y N -0.539 119.803 120.300 0.070 0.000 2.395 76 Y HA 0.046 4.595 4.550 -0.000 0.000 0.293 76 Y C 2.489 178.389 175.900 0.001 0.000 1.123 76 Y CA 0.343 58.462 58.100 0.032 0.000 1.227 76 Y CB -1.198 37.301 38.460 0.064 0.000 1.012 76 Y HN 0.230 nan 8.280 nan 0.000 0.552 77 A N 0.084 122.981 122.820 0.129 0.000 1.933 77 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 77 A C 2.633 180.252 177.584 0.058 0.000 1.175 77 A CA 1.723 53.830 52.037 0.117 0.000 0.628 77 A CB -1.325 17.736 19.000 0.100 0.000 0.814 77 A HN 0.436 nan 8.150 nan 0.000 0.444 78 G N -0.559 108.178 108.800 -0.106 0.000 2.402 78 G HA2 -0.084 3.875 3.960 -0.000 0.000 0.216 78 G HA3 -0.084 3.875 3.960 -0.000 0.000 0.216 78 G C 1.497 176.387 174.900 -0.017 0.000 1.162 78 G CA 1.166 46.186 45.100 -0.134 0.000 0.777 78 G HN 0.305 nan 8.290 nan 0.000 0.539 79 V N 1.129 121.011 119.914 -0.052 0.000 2.287 79 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 79 V C 3.167 179.370 176.094 0.182 0.000 1.053 79 V CA 2.409 64.761 62.300 0.086 0.000 1.027 79 V CB -1.001 30.899 31.823 0.128 0.000 0.646 79 V HN 0.392 nan 8.190 nan 0.000 0.447 80 T N -0.937 113.723 114.554 0.177 0.000 2.746 80 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 80 T C 1.751 176.626 174.700 0.292 0.000 1.039 80 T CA 2.032 64.259 62.100 0.212 0.000 1.142 80 T CB -0.416 68.590 68.868 0.230 0.000 0.866 80 T HN 0.579 nan 8.240 nan 0.000 0.444 81 Y N 2.456 122.844 120.300 0.147 0.000 2.165 81 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 81 Y C 1.945 177.891 175.900 0.077 0.000 1.155 81 Y CA 1.566 59.736 58.100 0.117 0.000 1.164 81 Y CB -0.404 38.080 38.460 0.041 0.000 0.978 81 Y HN 0.143 nan 8.280 nan 0.000 0.513 82 D N -1.076 119.476 120.400 0.254 0.000 2.144 82 D HA -0.212 4.428 4.640 -0.000 0.000 0.200 82 D C 1.904 178.144 176.300 -0.100 0.000 0.978 82 D CA 1.513 55.599 54.000 0.145 0.000 0.833 82 D CB -0.839 40.104 40.800 0.238 0.000 0.961 82 D HN 0.524 nan 8.370 nan 0.000 0.470 83 Y N 0.523 120.593 120.300 -0.383 0.000 2.114 83 Y HA -0.313 4.237 4.550 -0.000 0.000 0.284 83 Y C 2.053 177.621 175.900 -0.553 0.000 1.143 83 Y CA 1.591 59.167 58.100 -0.873 0.000 1.135 83 Y CB -0.632 37.324 38.460 -0.841 0.000 0.980 83 Y HN -0.072 nan 8.280 nan 0.000 0.499 84 Y N 0.737 120.843 120.300 -0.323 0.000 2.224 84 Y HA -0.198 4.352 4.550 -0.000 0.000 0.289 84 Y C 2.678 178.309 175.900 -0.449 0.000 1.146 84 Y CA 2.059 59.931 58.100 -0.380 0.000 1.182 84 Y CB -0.465 37.864 38.460 -0.218 0.000 0.983 84 Y HN 0.146 nan 8.280 nan 0.000 0.524 85 K N -0.006 120.205 120.400 -0.316 0.000 2.031 85 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 85 K C 1.612 178.057 176.600 -0.258 0.000 1.049 85 K CA 1.536 57.642 56.287 -0.302 0.000 0.939 85 K CB -0.035 32.264 32.500 -0.335 0.000 0.717 85 K HN 0.212 nan 8.250 nan 0.000 0.438 86 N N 0.245 118.781 118.700 -0.274 0.000 2.207 86 N HA -0.090 4.650 4.740 -0.000 0.000 0.182 86 N C 1.791 177.101 175.510 -0.333 0.000 1.020 86 N CA 1.078 53.997 53.050 -0.217 0.000 0.858 86 N CB 0.011 38.445 38.487 -0.088 0.000 0.991 86 N HN 0.026 nan 8.380 nan 0.000 0.427 87 V N 0.379 119.930 119.914 -0.605 0.000 2.500 87 V HA -0.042 4.078 4.120 -0.000 0.000 0.243 87 V C 1.208 176.771 176.094 -0.885 0.000 1.039 87 V CA 1.161 62.976 62.300 -0.809 0.000 1.053 87 V CB -0.272 30.789 31.823 -1.271 0.000 0.695 87 V HN 0.363 nan 8.190 nan 0.000 0.463 88 H N -0.845 117.887 119.070 -0.564 0.000 2.893 88 H HA 0.282 4.838 4.556 -0.000 0.000 0.270 88 H C 0.869 175.964 175.328 -0.388 0.000 1.095 88 H CA 0.072 55.759 56.048 -0.601 0.000 1.186 88 H CB -0.036 29.042 29.762 -1.140 0.000 1.562 88 H HN 0.500 nan 8.280 nan 0.000 0.536 89 N N 1.420 119.987 118.700 -0.222 0.000 2.740 89 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 89 N C -0.235 175.212 175.510 -0.105 0.000 1.062 89 N CA 0.071 53.036 53.050 -0.141 0.000 0.704 89 N CB -0.276 38.154 38.487 -0.094 0.000 0.968 89 N HN 0.338 nan 8.380 nan 0.000 0.547 90 R N 1.244 121.667 120.500 -0.128 0.000 2.437 90 R HA 0.391 4.730 4.340 -0.000 0.000 0.310 90 R C -0.510 175.668 176.300 -0.205 0.000 0.955 90 R CA -0.599 55.440 56.100 -0.101 0.000 0.851 90 R CB 0.816 31.099 30.300 -0.030 0.000 1.161 90 R HN 0.164 nan 8.270 nan 0.000 0.446 91 L N 4.241 125.351 121.223 -0.189 0.000 2.282 91 L HA 0.251 4.591 4.340 -0.000 0.000 0.287 91 L C 0.453 177.174 176.870 -0.249 0.000 1.075 91 L CA -0.000 54.697 54.840 -0.238 0.000 0.839 91 L CB 0.974 42.972 42.059 -0.101 0.000 1.219 91 L HN 0.951 nan 8.230 nan 0.000 0.434 92 S N 1.751 117.237 115.700 -0.358 0.000 3.654 92 S HA -0.285 4.185 4.470 -0.000 0.000 0.640 92 S C 0.765 175.163 174.600 -0.337 0.000 2.223 92 S CA 1.062 59.126 58.200 -0.227 0.000 2.391 92 S CB -0.362 62.730 63.200 -0.180 0.000 0.328 92 S HN 0.724 nan 8.310 nan 0.000 1.790 93 Y N 0.916 121.055 120.300 -0.267 0.000 2.457 93 Y HA 0.207 4.757 4.550 -0.000 0.000 0.292 93 Y C 1.805 177.445 175.900 -0.433 0.000 1.125 93 Y CA 1.239 59.105 58.100 -0.389 0.000 1.254 93 Y CB -0.548 37.676 38.460 -0.393 0.000 1.012 93 Y HN 0.608 nan 8.280 nan 0.000 0.555 94 D N -0.481 119.455 120.400 -0.774 0.000 2.339 94 D HA 0.140 4.780 4.640 -0.000 0.000 0.217 94 D C 1.828 177.937 176.300 -0.317 0.000 1.050 94 D CA 0.568 54.158 54.000 -0.684 0.000 0.856 94 D CB -0.136 40.090 40.800 -0.955 0.000 0.922 94 D HN 0.511 nan 8.370 nan 0.000 0.518 95 G N 0.920 109.557 108.800 -0.272 0.000 2.159 95 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.256 95 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.256 95 G C 0.502 175.316 174.900 -0.143 0.000 0.977 95 G CA 0.303 45.305 45.100 -0.163 0.000 0.652 95 G HN 0.523 nan 8.290 nan 0.000 0.531 96 N N 0.494 119.084 118.700 -0.183 0.000 2.466 96 N HA 0.182 4.922 4.740 -0.000 0.000 0.272 96 N C 0.477 175.915 175.510 -0.120 0.000 1.455 96 N CA 0.273 53.251 53.050 -0.121 0.000 0.875 96 N CB -0.628 37.801 38.487 -0.096 0.000 1.372 96 N HN 0.423 nan 8.380 nan 0.000 0.492 97 N N -0.417 118.207 118.700 -0.127 0.000 2.747 97 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 97 N C -0.583 174.870 175.510 -0.096 0.000 1.107 97 N CA 0.409 53.432 53.050 -0.046 0.000 0.707 97 N CB -0.750 37.751 38.487 0.022 0.000 1.054 97 N HN 0.410 nan 8.380 nan 0.000 0.555 98 A N 0.364 123.017 122.820 -0.277 0.000 2.531 98 A HA 0.494 4.814 4.320 -0.000 0.000 0.236 98 A C 1.022 178.550 177.584 -0.093 0.000 1.062 98 A CA 0.520 52.391 52.037 -0.278 0.000 0.760 98 A CB 0.301 18.886 19.000 -0.692 0.000 0.995 98 A HN 0.523 nan 8.150 nan 0.000 0.501 99 A N 2.179 125.053 122.820 0.090 0.000 2.498 99 A HA 0.470 4.790 4.320 -0.000 0.000 0.239 99 A C 0.099 177.916 177.584 0.388 0.000 1.068 99 A CA 0.105 52.304 52.037 0.270 0.000 0.766 99 A CB -0.155 19.032 19.000 0.311 0.000 1.003 99 A HN 0.749 nan 8.150 nan 0.000 0.497 100 I N 2.216 123.047 120.570 0.435 0.000 2.339 100 I HA 0.352 4.521 4.170 -0.000 0.000 0.290 100 I C 0.413 176.818 176.117 0.481 0.000 0.994 100 I CA -0.049 61.544 61.300 0.487 0.000 1.191 100 I CB 1.304 39.533 38.000 0.382 0.000 1.343 100 I HN 0.676 nan 8.210 nan 0.000 0.458 101 R N 3.997 124.764 120.500 0.445 0.000 2.562 101 R HA 0.690 5.030 4.340 -0.000 0.000 0.298 101 R C -1.115 175.396 176.300 0.351 0.000 0.961 101 R CA -0.541 55.826 56.100 0.445 0.000 0.881 101 R CB 2.323 32.802 30.300 0.298 0.000 1.159 101 R HN 0.540 nan 8.270 nan 0.000 0.450 102 S N 0.460 116.411 115.700 0.418 0.000 2.548 102 S HA 0.500 4.970 4.470 -0.000 0.000 0.286 102 S C -1.063 173.754 174.600 0.361 0.000 1.098 102 S CA -0.763 57.639 58.200 0.338 0.000 0.930 102 S CB 2.230 65.681 63.200 0.418 0.000 1.070 102 S HN 0.458 nan 8.310 nan 0.000 0.480 103 S N 1.563 117.397 115.700 0.224 0.000 2.500 103 S HA 0.750 5.220 4.470 -0.000 0.000 0.301 103 S C -0.126 174.623 174.600 0.248 0.000 1.092 103 S CA -0.762 57.589 58.200 0.251 0.000 1.030 103 S CB 1.458 64.732 63.200 0.124 0.000 1.031 103 S HN 0.693 nan 8.310 nan 0.000 0.483 104 V N 0.033 120.098 119.914 0.252 0.000 3.166 104 V HA 0.671 4.790 4.120 -0.000 0.000 0.317 104 V C -0.042 176.149 176.094 0.162 0.000 1.136 104 V CA -0.796 61.587 62.300 0.137 0.000 1.035 104 V CB 0.748 32.502 31.823 -0.116 0.000 1.110 104 V HN 0.996 nan 8.190 nan 0.000 0.450 105 H N -1.359 117.831 119.070 0.200 0.000 2.770 105 H HA -0.207 4.349 4.556 0.000 0.000 0.309 105 H C -0.573 174.914 175.328 0.265 0.000 1.206 105 H CA 1.157 57.318 56.048 0.189 0.000 1.147 105 H CB -1.658 28.072 29.762 -0.054 0.000 1.422 105 H HN 0.933 nan 8.280 nan 0.000 0.420 106 Y N 1.110 121.548 120.300 0.231 0.000 2.402 106 Y HA 0.337 4.887 4.550 0.000 0.000 0.333 106 Y C 1.161 177.159 175.900 0.163 0.000 1.076 106 Y CA 1.125 59.307 58.100 0.137 0.000 1.299 106 Y CB 0.705 39.176 38.460 0.019 0.000 1.197 106 Y HN 0.525 nan 8.280 nan 0.000 0.517 107 S N 3.480 118.977 115.700 -0.339 0.000 3.307 107 S HA -0.273 4.196 4.470 -0.000 0.000 0.634 107 S C -0.933 173.718 174.600 0.085 0.000 2.711 107 S CA 0.961 59.012 58.200 -0.248 0.000 2.940 107 S CB -0.669 62.204 63.200 -0.545 0.000 0.331 107 S HN 0.879 nan 8.310 nan 0.000 1.766 108 Q N 0.201 120.039 119.800 0.064 0.000 2.321 108 Q HA 0.506 4.846 4.340 -0.000 0.000 0.270 108 Q C 0.479 176.547 176.000 0.114 0.000 1.032 108 Q CA -0.011 55.824 55.803 0.054 0.000 0.784 108 Q CB 1.562 30.279 28.738 -0.035 0.000 1.264 108 Q HN 1.726 nan 8.270 nan 0.000 0.448 109 G N 2.076 110.956 108.800 0.133 0.000 2.305 109 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.287 109 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.287 109 G C -0.662 174.360 174.900 0.202 0.000 1.036 109 G CA 0.311 45.497 45.100 0.144 0.000 0.887 109 G HN 0.607 nan 8.290 nan 0.000 0.505 110 Y N 0.954 121.334 120.300 0.134 0.000 2.365 110 Y HA 0.475 5.025 4.550 -0.000 0.000 0.340 110 Y C 0.581 176.562 175.900 0.136 0.000 1.016 110 Y CA -1.323 56.870 58.100 0.154 0.000 1.196 110 Y CB 0.710 39.307 38.460 0.227 0.000 1.167 110 Y HN 0.113 nan 8.280 nan 0.000 0.509 111 N N 5.823 124.299 118.700 -0.374 0.000 2.758 111 N HA 0.083 4.823 4.740 -0.000 0.000 0.293 111 N C -0.897 174.245 175.510 -0.614 0.000 1.273 111 N CA 0.107 52.989 53.050 -0.281 0.000 1.022 111 N CB -0.462 38.072 38.487 0.078 0.000 1.334 111 N HN 0.626 nan 8.380 nan 0.000 0.519 112 N N -0.219 118.068 118.700 -0.687 0.000 3.179 112 N HA 0.635 5.375 4.740 -0.000 0.000 0.250 112 N C -1.824 173.666 175.510 -0.033 0.000 1.507 112 N CA -0.413 52.375 53.050 -0.437 0.000 0.883 112 N CB 1.685 39.953 38.487 -0.366 0.000 1.435 112 N HN 0.069 nan 8.380 nan 0.000 0.532 113 A N 0.147 123.005 122.820 0.063 0.000 2.587 113 A HA 0.838 5.158 4.320 -0.000 0.000 0.293 113 A C -1.751 175.938 177.584 0.174 0.000 1.087 113 A CA -0.508 51.542 52.037 0.023 0.000 0.692 113 A CB 0.881 19.846 19.000 -0.058 0.000 1.291 113 A HN 0.653 nan 8.150 nan 0.000 0.407 114 F N -1.943 117.918 119.950 -0.149 0.000 2.741 114 F HA 0.700 5.227 4.527 -0.001 0.000 0.311 114 F C -1.296 174.496 175.800 -0.014 0.000 1.149 114 F CA -1.355 56.633 58.000 -0.020 0.000 0.930 114 F CB 1.004 39.977 39.000 -0.046 0.000 1.312 114 F HN 0.822 nan 8.300 nan 0.000 0.450 115 W N 4.700 126.060 121.300 0.100 0.000 2.391 115 W HA 0.335 4.995 4.660 0.000 0.000 0.311 115 W C -0.634 175.927 176.519 0.070 0.000 1.087 115 W CA -0.630 56.716 57.345 0.002 0.000 1.209 115 W CB 1.813 31.316 29.460 0.071 0.000 1.273 115 W HN 0.845 nan 8.180 nan 0.000 0.482 116 N N 3.941 122.263 118.700 -0.630 0.000 2.235 116 N HA 0.145 4.885 4.740 -0.000 0.000 0.209 116 N C 1.059 176.147 175.510 -0.704 0.000 1.122 116 N CA 0.503 53.305 53.050 -0.413 0.000 0.845 116 N CB 0.361 38.746 38.487 -0.169 0.000 1.004 116 N HN 0.803 nan 8.380 nan 0.000 0.499 117 G N -1.118 106.879 108.800 -1.338 0.000 2.232 117 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.226 117 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.226 117 G C 0.755 175.282 174.900 -0.621 0.000 0.996 117 G CA 0.362 45.097 45.100 -0.608 0.000 0.626 117 G HN 0.429 nan 8.290 nan 0.000 0.509 118 S N -0.187 114.912 115.700 -1.002 0.000 2.648 118 S HA 0.400 4.870 4.470 -0.000 0.000 0.270 118 S C 0.204 174.392 174.600 -0.686 0.000 1.082 118 S CA 0.878 58.740 58.200 -0.564 0.000 1.116 118 S CB 1.069 64.092 63.200 -0.295 0.000 1.040 118 S HN 1.125 nan 8.310 nan 0.000 0.572 119 E N -0.003 119.574 120.200 -1.037 0.000 2.439 119 E HA 0.542 4.892 4.350 -0.000 0.000 0.279 119 E C -1.501 174.889 176.600 -0.351 0.000 1.077 119 E CA -0.911 55.229 56.400 -0.434 0.000 0.849 119 E CB 0.726 30.280 29.700 -0.244 0.000 1.408 119 E HN -0.020 nan 8.360 nan 0.000 0.457 120 M N 1.174 120.768 119.600 -0.010 0.000 2.367 120 M HA 0.513 4.993 4.480 -0.000 0.000 0.339 120 M C -1.166 174.878 176.300 -0.427 0.000 1.177 120 M CA -0.912 54.309 55.300 -0.132 0.000 1.068 120 M CB 1.955 34.591 32.600 0.060 0.000 1.602 120 M HN 0.402 nan 8.290 nan 0.000 0.457 121 V N 2.840 122.230 119.914 -0.874 0.000 2.623 121 V HA 0.454 4.574 4.120 -0.000 0.000 0.304 121 V C -1.634 173.888 176.094 -0.954 0.000 1.054 121 V CA -0.773 60.952 62.300 -0.959 0.000 0.882 121 V CB 1.790 32.610 31.823 -1.671 0.000 1.002 121 V HN 0.654 nan 8.190 nan 0.000 0.424 122 Y N 1.925 122.112 120.300 -0.189 0.000 2.361 122 Y HA 0.727 5.277 4.550 -0.000 0.000 0.337 122 Y C 0.791 176.777 175.900 0.143 0.000 0.965 122 Y CA -0.458 57.630 58.100 -0.019 0.000 1.091 122 Y CB 2.265 40.718 38.460 -0.012 0.000 1.182 122 Y HN 0.760 nan 8.280 nan 0.000 0.450 123 G N 0.955 110.008 108.800 0.422 0.000 2.562 123 G HA2 0.145 4.105 3.960 -0.000 0.000 0.275 123 G HA3 0.145 4.105 3.960 -0.000 0.000 0.275 123 G C 0.041 175.128 174.900 0.311 0.000 1.196 123 G CA -0.464 44.945 45.100 0.515 0.000 0.908 123 G HN 0.667 nan 8.290 nan 0.000 0.524 124 D N -0.350 120.240 120.400 0.317 0.000 2.350 124 D HA 0.235 4.875 4.640 -0.000 0.000 0.213 124 D C 1.587 178.015 176.300 0.215 0.000 1.031 124 D CA 1.242 55.393 54.000 0.252 0.000 0.861 124 D CB 0.261 41.265 40.800 0.339 0.000 0.926 124 D HN 0.900 nan 8.370 nan 0.000 0.520 125 G N 2.081 111.003 108.800 0.205 0.000 2.814 125 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.677 125 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.677 125 G C 0.166 175.174 174.900 0.181 0.000 1.429 125 G CA 0.032 45.258 45.100 0.210 0.000 0.868 125 G HN 0.189 nan 8.290 nan 0.000 0.553 126 D N -0.768 119.731 120.400 0.164 0.000 2.349 126 D HA 0.396 5.036 4.640 -0.000 0.000 0.214 126 D C 1.854 178.205 176.300 0.085 0.000 1.063 126 D CA 1.133 55.199 54.000 0.109 0.000 0.847 126 D CB -0.106 40.746 40.800 0.087 0.000 0.933 126 D HN 2.216 nan 8.370 nan 0.000 0.513 127 G N -0.072 108.786 108.800 0.098 0.000 2.176 127 G HA2 -0.362 3.597 3.960 -0.000 0.000 0.253 127 G HA3 -0.362 3.597 3.960 -0.000 0.000 0.253 127 G C 0.925 175.839 174.900 0.023 0.000 0.979 127 G CA 0.535 45.676 45.100 0.068 0.000 0.641 127 G HN 0.443 nan 8.290 nan 0.000 0.530 128 Q N -1.526 118.276 119.800 0.003 0.000 2.580 128 Q HA 0.098 4.438 4.340 -0.000 0.000 0.239 128 Q C 2.511 178.427 176.000 -0.141 0.000 0.873 128 Q CA 1.017 56.786 55.803 -0.057 0.000 0.951 128 Q CB 0.345 29.060 28.738 -0.040 0.000 1.172 128 Q HN 0.454 nan 8.270 nan 0.000 0.616 129 T N 0.175 114.655 114.554 -0.124 0.000 2.894 129 T HA 0.094 4.444 4.350 -0.000 0.000 0.258 129 T C -0.038 174.386 174.700 -0.459 0.000 1.043 129 T CA 0.974 62.897 62.100 -0.294 0.000 1.141 129 T CB 0.112 68.930 68.868 -0.084 0.000 0.873 129 T HN -0.047 nan 8.240 nan 0.000 0.449 130 F N -0.070 119.874 119.950 -0.010 0.000 2.613 130 F HA 0.566 5.092 4.527 -0.000 0.000 0.310 130 F C -0.275 175.550 175.800 0.041 0.000 1.085 130 F CA -1.883 56.143 58.000 0.043 0.000 0.945 130 F CB 1.522 40.570 39.000 0.081 0.000 1.298 130 F HN -0.043 nan 8.300 nan 0.000 0.455 131 I N -0.596 120.143 120.570 0.282 0.000 3.062 131 I HA 0.671 4.841 4.170 -0.000 0.000 0.316 131 I C -2.671 173.566 176.117 0.200 0.000 1.041 131 I CA -2.894 58.520 61.300 0.190 0.000 1.069 131 I CB 1.148 39.225 38.000 0.127 0.000 1.300 131 I HN 0.224 nan 8.210 nan 0.000 0.518 132 P HA 0.029 nan 4.420 nan 0.000 0.261 132 P C 0.201 177.553 177.300 0.086 0.000 1.183 132 P CA 0.261 63.425 63.100 0.106 0.000 0.761 132 P CB 0.411 32.140 31.700 0.049 0.000 0.785 133 L N 2.973 124.252 121.223 0.092 0.000 2.376 133 L HA -0.115 4.224 4.340 -0.000 0.000 0.219 133 L C 2.031 178.935 176.870 0.057 0.000 1.133 133 L CA 1.537 56.433 54.840 0.093 0.000 0.816 133 L CB -0.862 41.242 42.059 0.074 0.000 0.933 133 L HN 0.357 nan 8.230 nan 0.000 0.449 134 S N -1.430 114.180 115.700 -0.150 0.000 2.607 134 S HA 0.004 4.474 4.470 -0.000 0.000 0.224 134 S C 1.923 176.494 174.600 -0.050 0.000 0.969 134 S CA 0.443 58.412 58.200 -0.385 0.000 0.927 134 S CB -0.566 62.167 63.200 -0.778 0.000 0.772 134 S HN 0.376 nan 8.310 nan 0.000 0.533 135 G N 1.014 109.827 108.800 0.022 0.000 2.679 135 G HA2 0.360 4.320 3.960 -0.000 0.000 0.212 135 G HA3 0.360 4.320 3.960 -0.000 0.000 0.212 135 G C 0.503 175.479 174.900 0.127 0.000 1.137 135 G CA 0.110 45.281 45.100 0.117 0.000 0.787 135 G HN 0.668 nan 8.290 nan 0.000 0.534 136 G N -0.101 108.727 108.800 0.046 0.000 2.384 136 G HA2 0.431 4.391 3.960 -0.000 0.000 0.316 136 G HA3 0.431 4.391 3.960 -0.000 0.000 0.316 136 G C 0.657 175.429 174.900 -0.213 0.000 1.160 136 G CA -0.686 44.384 45.100 -0.050 0.000 0.936 136 G HN 0.130 nan 8.290 nan 0.000 0.455 137 I N 1.885 122.156 120.570 -0.498 0.000 2.394 137 I HA -0.138 4.032 4.170 -0.000 0.000 0.251 137 I C 2.190 178.149 176.117 -0.264 0.000 1.136 137 I CA 1.683 62.572 61.300 -0.684 0.000 1.425 137 I CB 0.215 37.693 38.000 -0.872 0.000 1.079 137 I HN 0.588 nan 8.210 nan 0.000 0.425 138 D N 0.181 120.477 120.400 -0.174 0.000 2.219 138 D HA -0.153 4.487 4.640 -0.000 0.000 0.205 138 D C 2.031 178.345 176.300 0.023 0.000 0.970 138 D CA 1.060 55.016 54.000 -0.073 0.000 0.851 138 D CB -0.831 39.927 40.800 -0.071 0.000 0.943 138 D HN 0.288 nan 8.370 nan 0.000 0.488 139 V N 0.558 120.487 119.914 0.025 0.000 2.323 139 V HA -0.190 3.930 4.120 -0.000 0.000 0.244 139 V C 2.779 178.999 176.094 0.211 0.000 1.041 139 V CA 1.151 63.507 62.300 0.095 0.000 1.025 139 V CB -0.362 31.520 31.823 0.098 0.000 0.656 139 V HN 0.129 nan 8.190 nan 0.000 0.451 140 V N 0.455 120.482 119.914 0.187 0.000 2.287 140 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 140 V C 2.685 178.916 176.094 0.228 0.000 1.053 140 V CA 2.199 64.668 62.300 0.281 0.000 1.027 140 V CB -1.084 30.862 31.823 0.204 0.000 0.646 140 V HN 0.563 nan 8.190 nan 0.000 0.447 141 A N -0.919 121.983 122.820 0.137 0.000 1.968 141 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 141 A C 2.063 179.736 177.584 0.149 0.000 1.169 141 A CA 1.913 54.026 52.037 0.125 0.000 0.638 141 A CB -0.815 18.201 19.000 0.028 0.000 0.812 141 A HN 0.786 nan 8.150 nan 0.000 0.446 142 H N -0.116 118.986 119.070 0.054 0.000 2.353 142 H HA -0.105 4.451 4.556 -0.000 0.000 0.300 142 H C 1.901 177.227 175.328 -0.003 0.000 1.090 142 H CA 1.812 57.870 56.048 0.017 0.000 1.327 142 H CB 0.157 29.949 29.762 0.050 0.000 1.383 142 H HN 0.398 nan 8.280 nan 0.000 0.508 143 E N 0.333 120.732 120.200 0.331 0.000 2.106 143 E HA -0.123 4.226 4.350 -0.000 0.000 0.192 143 E C 2.279 178.949 176.600 0.117 0.000 0.984 143 E CA 0.508 57.108 56.400 0.333 0.000 0.806 143 E CB -0.381 29.496 29.700 0.295 0.000 0.750 143 E HN 0.407 nan 8.360 nan 0.000 0.458 144 L N 1.308 122.571 121.223 0.066 0.000 2.201 144 L HA -0.049 4.291 4.340 -0.000 0.000 0.212 144 L C 2.021 178.756 176.870 -0.226 0.000 1.105 144 L CA 1.545 56.327 54.840 -0.097 0.000 0.775 144 L CB -0.658 41.436 42.059 0.059 0.000 0.913 144 L HN 0.008 nan 8.230 nan 0.000 0.440 145 T N -1.718 112.762 114.554 -0.123 0.000 2.915 145 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 145 T C 1.676 176.214 174.700 -0.270 0.000 1.071 145 T CA 0.960 62.961 62.100 -0.166 0.000 1.132 145 T CB -0.336 68.507 68.868 -0.042 0.000 0.878 145 T HN 0.403 nan 8.240 nan 0.000 0.479 146 H N 1.082 120.016 119.070 -0.227 0.000 2.421 146 H HA 0.101 4.657 4.556 -0.000 0.000 0.298 146 H C 2.531 177.559 175.328 -0.499 0.000 1.087 146 H CA 1.256 57.188 56.048 -0.193 0.000 1.330 146 H CB -0.440 29.343 29.762 0.035 0.000 1.388 146 H HN 0.408 nan 8.280 nan 0.000 0.526 147 A N 0.486 122.738 122.820 -0.947 0.000 1.898 147 A HA -0.087 4.232 4.320 -0.000 0.000 0.216 147 A C 2.836 180.225 177.584 -0.325 0.000 1.181 147 A CA 1.344 52.668 52.037 -1.189 0.000 0.620 147 A CB -0.748 16.977 19.000 -2.125 0.000 0.819 147 A HN 0.206 nan 8.150 nan 0.000 0.442 148 V N -0.169 119.566 119.914 -0.298 0.000 2.287 148 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 148 V C 2.752 178.795 176.094 -0.084 0.000 1.053 148 V CA 2.563 64.747 62.300 -0.193 0.000 1.027 148 V CB -1.364 30.220 31.823 -0.399 0.000 0.646 148 V HN 0.597 nan 8.190 nan 0.000 0.447 149 T N -0.488 114.013 114.554 -0.088 0.000 2.720 149 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 149 T C 1.662 176.373 174.700 0.018 0.000 1.037 149 T CA 1.752 63.833 62.100 -0.031 0.000 1.144 149 T CB -0.433 68.433 68.868 -0.003 0.000 0.864 149 T HN 0.456 nan 8.240 nan 0.000 0.444 150 D N 0.129 120.568 120.400 0.066 0.000 2.149 150 D HA -0.060 4.580 4.640 -0.000 0.000 0.198 150 D C 1.380 177.660 176.300 -0.033 0.000 0.990 150 D CA 1.074 55.119 54.000 0.075 0.000 0.839 150 D CB -0.260 40.637 40.800 0.161 0.000 0.948 150 D HN 0.489 nan 8.370 nan 0.000 0.460 151 Y N -0.150 120.172 120.300 0.037 0.000 2.490 151 Y HA 0.042 4.592 4.550 -0.000 0.000 0.281 151 Y C 1.968 177.858 175.900 -0.017 0.000 1.174 151 Y CA 0.695 58.818 58.100 0.039 0.000 1.295 151 Y CB 0.250 38.750 38.460 0.066 0.000 1.062 151 Y HN 0.042 nan 8.280 nan 0.000 0.522 152 T N -4.816 109.771 114.554 0.054 0.000 3.257 152 T HA 0.324 4.674 4.350 -0.000 0.000 0.176 152 T C 2.112 176.788 174.700 -0.039 0.000 0.892 152 T CA 0.379 62.468 62.100 -0.019 0.000 1.147 152 T CB -0.764 68.050 68.868 -0.090 0.000 1.840 152 T HN -0.093 nan 8.240 nan 0.000 0.375 153 A N 1.173 123.960 122.820 -0.054 0.000 1.933 153 A HA 0.410 4.730 4.320 -0.000 0.000 0.218 153 A C 2.192 179.760 177.584 -0.028 0.000 1.175 153 A CA 1.799 53.810 52.037 -0.042 0.000 0.628 153 A CB -1.673 17.304 19.000 -0.038 0.000 0.814 153 A HN 2.028 nan 8.150 nan 0.000 0.444 154 G N -1.398 107.388 108.800 -0.023 0.000 2.176 154 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.252 154 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.252 154 G C 0.033 174.919 174.900 -0.024 0.000 1.024 154 G CA 0.182 45.275 45.100 -0.011 0.000 0.755 154 G HN 0.530 nan 8.290 nan 0.000 0.507 155 L N 0.670 121.856 121.223 -0.062 0.000 2.601 155 L HA 0.198 4.538 4.340 -0.000 0.000 0.277 155 L C 1.758 178.531 176.870 -0.162 0.000 1.219 155 L CA 0.076 54.857 54.840 -0.098 0.000 0.915 155 L CB 0.250 42.241 42.059 -0.114 0.000 1.160 155 L HN 0.437 nan 8.230 nan 0.000 0.494 156 I N 0.187 120.718 120.570 -0.064 0.000 2.696 156 I HA 0.041 4.211 4.170 -0.000 0.000 0.284 156 I C -0.306 175.788 176.117 -0.037 0.000 1.129 156 I CA -0.317 60.987 61.300 0.007 0.000 1.410 156 I CB 0.308 38.338 38.000 0.050 0.000 1.399 156 I HN 0.354 nan 8.210 nan 0.000 0.579 157 Y N 4.688 125.004 120.300 0.026 0.000 2.971 157 Y HA 0.208 4.758 4.550 0.000 0.000 0.384 157 Y C 0.535 176.450 175.900 0.025 0.000 1.166 157 Y CA -0.065 58.048 58.100 0.021 0.000 1.973 157 Y CB -0.656 37.803 38.460 -0.001 0.000 2.082 157 Y HN 0.645 nan 8.280 nan 0.000 0.420 158 Q N -0.816 119.048 119.800 0.108 0.000 2.472 158 Q HA 0.363 4.703 4.340 -0.000 0.000 0.281 158 Q C -0.618 175.417 176.000 0.058 0.000 0.997 158 Q CA -0.982 54.874 55.803 0.089 0.000 0.828 158 Q CB 1.540 30.328 28.738 0.083 0.000 1.443 158 Q HN 0.267 nan 8.270 nan 0.000 0.390 159 N N 1.008 119.742 118.700 0.056 0.000 1.279 159 N HA -0.287 4.453 4.740 -0.000 0.000 0.104 159 N C 0.500 176.018 175.510 0.013 0.000 0.824 159 N CA 1.520 54.583 53.050 0.021 0.000 0.843 159 N CB -0.791 37.693 38.487 -0.006 0.000 0.916 159 N HN 0.881 nan 8.380 nan 0.000 0.671 160 E N 0.331 120.500 120.200 -0.051 0.000 2.110 160 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 160 E C 1.747 178.436 176.600 0.149 0.000 0.988 160 E CA 1.645 57.998 56.400 -0.077 0.000 0.804 160 E CB -0.137 29.396 29.700 -0.277 0.000 0.745 160 E HN 0.475 nan 8.360 nan 0.000 0.458 161 S N 0.391 116.141 115.700 0.085 0.000 2.383 161 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 161 S C 2.093 176.723 174.600 0.050 0.000 1.026 161 S CA 0.914 59.164 58.200 0.083 0.000 0.981 161 S CB -0.411 62.807 63.200 0.030 0.000 0.818 161 S HN 0.442 nan 8.310 nan 0.000 0.472 162 G N 1.606 110.425 108.800 0.032 0.000 2.418 162 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.217 162 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.217 162 G C 1.553 176.489 174.900 0.061 0.000 1.158 162 G CA 0.822 45.919 45.100 -0.004 0.000 0.771 162 G HN 0.596 nan 8.290 nan 0.000 0.545 163 A N 0.583 123.500 122.820 0.162 0.000 1.969 163 A HA 0.099 4.418 4.320 -0.000 0.000 0.218 163 A C 2.377 180.104 177.584 0.239 0.000 1.169 163 A CA 1.124 53.307 52.037 0.244 0.000 0.635 163 A CB -0.294 18.961 19.000 0.426 0.000 0.810 163 A HN 0.389 nan 8.150 nan 0.000 0.445 164 I N -0.038 120.692 120.570 0.266 0.000 2.179 164 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 164 I C 2.495 178.674 176.117 0.103 0.000 1.088 164 I CA 1.414 62.816 61.300 0.172 0.000 1.357 164 I CB -0.437 37.675 38.000 0.186 0.000 1.051 164 I HN 0.376 nan 8.210 nan 0.000 0.409 165 N N 0.923 119.649 118.700 0.044 0.000 2.104 165 N HA -0.222 4.518 4.740 -0.000 0.000 0.190 165 N C 1.755 177.310 175.510 0.074 0.000 1.024 165 N CA 1.579 54.628 53.050 -0.003 0.000 0.853 165 N CB -0.049 38.310 38.487 -0.213 0.000 1.008 165 N HN 0.271 nan 8.380 nan 0.000 0.424 166 E N 0.418 120.685 120.200 0.112 0.000 2.107 166 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 166 E C 1.851 178.509 176.600 0.096 0.000 0.982 166 E CA 0.851 57.342 56.400 0.152 0.000 0.809 166 E CB -0.418 29.345 29.700 0.106 0.000 0.756 166 E HN 0.449 nan 8.360 nan 0.000 0.459 167 A N 1.475 124.349 122.820 0.089 0.000 1.930 167 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 167 A C 2.183 179.780 177.584 0.022 0.000 1.175 167 A CA 0.872 52.945 52.037 0.060 0.000 0.627 167 A CB -0.412 18.612 19.000 0.040 0.000 0.815 167 A HN 0.129 nan 8.150 nan 0.000 0.443 168 I N 0.134 120.739 120.570 0.058 0.000 2.286 168 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 168 I C 2.492 178.659 176.117 0.083 0.000 1.115 168 I CA 1.618 62.995 61.300 0.129 0.000 1.392 168 I CB -1.322 36.795 38.000 0.196 0.000 1.065 168 I HN 0.225 nan 8.210 nan 0.000 0.418 169 S N 0.440 116.042 115.700 -0.164 0.000 2.383 169 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 169 S C 1.540 176.042 174.600 -0.164 0.000 1.026 169 S CA 1.125 59.055 58.200 -0.450 0.000 0.981 169 S CB -0.097 62.239 63.200 -1.440 0.000 0.818 169 S HN 0.420 nan 8.310 nan 0.000 0.472 170 D N 1.206 121.621 120.400 0.025 0.000 2.183 170 D HA 0.076 4.716 4.640 -0.000 0.000 0.203 170 D C 1.789 178.105 176.300 0.027 0.000 0.969 170 D CA 0.512 54.609 54.000 0.161 0.000 0.842 170 D CB -0.229 40.674 40.800 0.173 0.000 0.957 170 D HN 0.342 nan 8.370 nan 0.000 0.484 171 I N -0.039 120.488 120.570 -0.072 0.000 2.113 171 I HA -0.278 3.892 4.170 -0.000 0.000 0.238 171 I C 1.935 177.848 176.117 -0.341 0.000 1.070 171 I CA 1.044 62.194 61.300 -0.250 0.000 1.332 171 I CB -0.219 37.493 38.000 -0.480 0.000 1.044 171 I HN -0.090 nan 8.210 nan 0.000 0.402 172 F N 0.758 120.669 119.950 -0.065 0.000 2.325 172 F HA -0.010 4.517 4.527 -0.000 0.000 0.299 172 F C 2.461 178.158 175.800 -0.171 0.000 1.090 172 F CA 1.111 59.052 58.000 -0.099 0.000 1.392 172 F CB -1.113 37.903 39.000 0.026 0.000 1.053 172 F HN 0.005 nan 8.300 nan 0.000 0.521 173 G N -0.764 108.058 108.800 0.038 0.000 2.440 173 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 173 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 173 G C 1.779 176.620 174.900 -0.098 0.000 1.154 173 G CA 1.562 46.663 45.100 0.002 0.000 0.767 173 G HN 0.275 nan 8.290 nan 0.000 0.552 174 T N 1.297 115.780 114.554 -0.117 0.000 2.777 174 T HA 0.005 4.355 4.350 -0.000 0.000 0.266 174 T C 2.435 177.033 174.700 -0.170 0.000 1.040 174 T CA 0.792 62.782 62.100 -0.184 0.000 1.141 174 T CB -0.190 68.538 68.868 -0.233 0.000 0.868 174 T HN 0.157 nan 8.240 nan 0.000 0.444 175 L N 0.759 121.841 121.223 -0.236 0.000 2.131 175 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 175 L C 2.543 179.221 176.870 -0.320 0.000 1.092 175 L CA 0.733 55.438 54.840 -0.225 0.000 0.759 175 L CB -0.646 41.278 42.059 -0.224 0.000 0.903 175 L HN 0.154 nan 8.230 nan 0.000 0.435 176 V N -0.183 119.446 119.914 -0.474 0.000 2.548 176 V HA -0.239 3.880 4.120 -0.000 0.000 0.249 176 V C 2.459 178.472 176.094 -0.135 0.000 1.055 176 V CA 1.689 63.725 62.300 -0.440 0.000 1.065 176 V CB -0.299 31.286 31.823 -0.396 0.000 0.681 176 V HN 0.488 nan 8.190 nan 0.000 0.462 177 E N -0.152 119.947 120.200 -0.168 0.000 2.077 177 E HA -0.228 4.121 4.350 -0.000 0.000 0.193 177 E C 2.063 178.542 176.600 -0.201 0.000 0.989 177 E CA 1.526 57.802 56.400 -0.206 0.000 0.800 177 E CB -0.161 29.365 29.700 -0.289 0.000 0.746 177 E HN 0.581 nan 8.360 nan 0.000 0.452 178 F N -0.432 119.409 119.950 -0.182 0.000 2.186 178 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 178 F C 2.200 177.986 175.800 -0.024 0.000 1.090 178 F CA 1.265 59.190 58.000 -0.126 0.000 1.307 178 F CB -0.507 38.392 39.000 -0.168 0.000 1.019 178 F HN 0.170 nan 8.300 nan 0.000 0.489 179 Y N 0.705 121.045 120.300 0.067 0.000 2.165 179 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 179 Y C 2.270 178.196 175.900 0.044 0.000 1.155 179 Y CA 1.405 59.548 58.100 0.072 0.000 1.164 179 Y CB -0.653 37.864 38.460 0.095 0.000 0.978 179 Y HN -0.027 nan 8.280 nan 0.000 0.513 180 A N -0.169 122.669 122.820 0.029 0.000 2.119 180 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 180 A C 1.131 178.678 177.584 -0.061 0.000 1.152 180 A CA 0.892 52.903 52.037 -0.042 0.000 0.708 180 A CB -0.549 18.488 19.000 0.062 0.000 0.805 180 A HN 0.630 nan 8.150 nan 0.000 0.460 181 N N -0.845 117.815 118.700 -0.067 0.000 2.740 181 N HA -0.134 4.606 4.740 -0.000 0.000 0.248 181 N C -0.573 174.885 175.510 -0.087 0.000 1.062 181 N CA 0.771 53.775 53.050 -0.077 0.000 0.704 181 N CB -1.355 37.102 38.487 -0.051 0.000 0.968 181 N HN 0.536 nan 8.380 nan 0.000 0.547 182 K N 1.472 121.804 120.400 -0.114 0.000 2.229 182 K HA 0.139 4.459 4.320 -0.000 0.000 0.247 182 K C -0.053 176.460 176.600 -0.146 0.000 1.117 182 K CA -0.469 55.763 56.287 -0.092 0.000 1.036 182 K CB -0.105 32.347 32.500 -0.080 0.000 1.654 182 K HN 0.246 nan 8.250 nan 0.000 0.405 183 N N 2.321 120.943 118.700 -0.130 0.000 2.669 183 N HA -0.141 4.599 4.740 -0.000 0.000 0.266 183 N C -2.577 172.781 175.510 -0.252 0.000 1.024 183 N CA 0.492 53.456 53.050 -0.142 0.000 0.766 183 N CB -0.664 37.765 38.487 -0.096 0.000 0.898 183 N HN 0.405 nan 8.380 nan 0.000 0.548 184 P HA 0.298 nan 4.420 nan 0.000 0.278 184 P C -0.204 176.675 177.300 -0.702 0.000 1.238 184 P CA 0.145 62.754 63.100 -0.817 0.000 0.794 184 P CB 0.952 31.691 31.700 -1.602 0.000 0.955 185 D N -0.418 119.593 120.400 -0.648 0.000 2.768 185 D HA 0.285 4.925 4.640 -0.000 0.000 0.327 185 D C -1.198 174.990 176.300 -0.188 0.000 1.302 185 D CA -0.602 53.264 54.000 -0.223 0.000 0.897 185 D CB -0.004 40.769 40.800 -0.045 0.000 1.420 185 D HN 0.227 nan 8.370 nan 0.000 0.494 186 W N 0.238 121.612 121.300 0.123 0.000 2.937 186 W HA 0.342 5.002 4.660 -0.000 0.000 0.435 186 W C -0.222 176.318 176.519 0.036 0.000 0.912 186 W CA -0.409 57.014 57.345 0.130 0.000 2.209 186 W CB 0.563 30.121 29.460 0.164 0.000 1.144 186 W HN 0.044 nan 8.180 nan 0.000 0.762 187 E N 0.753 121.037 120.200 0.141 0.000 2.222 187 E HA 0.407 4.757 4.350 -0.000 0.000 0.267 187 E C -0.260 176.366 176.600 0.042 0.000 0.963 187 E CA -0.816 55.645 56.400 0.102 0.000 0.837 187 E CB 2.467 32.220 29.700 0.089 0.000 1.183 187 E HN -0.179 nan 8.360 nan 0.000 0.403 188 I N 0.504 121.088 120.570 0.023 0.000 2.378 188 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 188 I C 1.113 177.197 176.117 -0.054 0.000 0.992 188 I CA -0.198 61.094 61.300 -0.014 0.000 1.154 188 I CB 0.635 38.634 38.000 -0.003 0.000 1.315 188 I HN 0.806 nan 8.210 nan 0.000 0.448 189 G N 5.287 114.071 108.800 -0.027 0.000 2.143 189 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.248 189 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.248 189 G C 0.941 175.874 174.900 0.055 0.000 0.991 189 G CA 0.526 45.639 45.100 0.020 0.000 0.689 189 G HN 0.769 nan 8.290 nan 0.000 0.522 190 E N 0.609 120.825 120.200 0.026 0.000 2.204 190 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 190 E C 1.235 177.874 176.600 0.066 0.000 0.989 190 E CA 1.478 57.913 56.400 0.058 0.000 0.824 190 E CB -0.302 29.420 29.700 0.037 0.000 0.756 190 E HN 0.421 nan 8.360 nan 0.000 0.477 191 D N 1.024 121.453 120.400 0.047 0.000 2.312 191 D HA -0.063 4.577 4.640 -0.000 0.000 0.211 191 D C 1.829 178.181 176.300 0.087 0.000 0.964 191 D CA 1.461 55.489 54.000 0.048 0.000 0.877 191 D CB 0.487 41.300 40.800 0.021 0.000 0.924 191 D HN 0.349 nan 8.370 nan 0.000 0.515 192 V N -2.945 117.058 119.914 0.150 0.000 3.432 192 V HA 0.244 4.364 4.120 -0.000 0.000 0.298 192 V C 0.158 176.416 176.094 0.273 0.000 1.464 192 V CA -0.682 61.749 62.300 0.218 0.000 1.046 192 V CB -0.698 31.290 31.823 0.276 0.000 0.887 192 V HN -0.121 nan 8.190 nan 0.000 0.441 193 Y N 3.323 123.613 120.300 -0.016 0.000 2.299 193 Y HA 0.475 5.024 4.550 -0.000 0.000 0.326 193 Y C 1.267 177.018 175.900 -0.248 0.000 1.164 193 Y CA 0.135 58.046 58.100 -0.314 0.000 1.234 193 Y CB 0.993 39.263 38.460 -0.316 0.000 1.219 193 Y HN 0.583 nan 8.280 nan 0.000 0.497 194 T N 4.999 119.061 114.554 -0.821 0.000 2.773 194 T HA -0.133 4.217 4.350 -0.000 0.000 0.474 194 T C -1.894 172.640 174.700 -0.278 0.000 0.782 194 T CA 0.133 61.869 62.100 -0.606 0.000 2.454 194 T CB -1.152 67.234 68.868 -0.803 0.000 1.629 194 T HN 0.674 nan 8.240 nan 0.000 0.500 195 P HA -0.048 nan 4.420 nan 0.000 0.219 195 P C 1.731 178.989 177.300 -0.069 0.000 1.146 195 P CA 1.592 64.647 63.100 -0.076 0.000 0.808 195 P CB -0.474 31.206 31.700 -0.034 0.000 0.779 196 G N -1.084 107.661 108.800 -0.091 0.000 2.920 196 G HA2 0.137 4.097 3.960 -0.000 0.000 0.208 196 G HA3 0.137 4.097 3.960 -0.000 0.000 0.208 196 G C 0.597 175.454 174.900 -0.071 0.000 1.159 196 G CA -0.030 45.029 45.100 -0.069 0.000 0.784 196 G HN 0.252 nan 8.290 nan 0.000 0.535 197 I N 0.755 121.269 120.570 -0.094 0.000 2.436 197 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 197 I C -0.390 175.701 176.117 -0.043 0.000 1.010 197 I CA -0.449 60.807 61.300 -0.073 0.000 1.098 197 I CB 2.279 40.215 38.000 -0.107 0.000 1.266 197 I HN -0.163 nan 8.210 nan 0.000 0.434 198 S N 3.004 118.694 115.700 -0.016 0.000 2.654 198 S HA 0.621 5.091 4.470 -0.000 0.000 0.283 198 S C 0.890 175.505 174.600 0.024 0.000 1.180 198 S CA 0.453 58.654 58.200 0.002 0.000 1.021 198 S CB 1.589 64.791 63.200 0.003 0.000 1.018 198 S HN 1.062 nan 8.310 nan 0.000 0.532 199 G N 1.847 110.670 108.800 0.038 0.000 2.179 199 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.260 199 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.260 199 G C -0.158 174.806 174.900 0.107 0.000 0.977 199 G CA 0.485 45.620 45.100 0.059 0.000 0.641 199 G HN 0.767 nan 8.290 nan 0.000 0.533 200 D N 0.145 120.623 120.400 0.131 0.000 2.564 200 D HA 0.811 5.451 4.640 -0.000 0.000 0.273 200 D C 0.516 176.936 176.300 0.200 0.000 1.192 200 D CA 0.109 54.250 54.000 0.235 0.000 1.080 200 D CB 1.146 42.092 40.800 0.243 0.000 1.160 200 D HN 1.106 nan 8.370 nan 0.000 0.607 201 S N -2.091 113.671 115.700 0.103 0.000 2.655 201 S HA 0.262 4.732 4.470 -0.000 0.000 0.266 201 S C 0.160 174.333 174.600 -0.712 0.000 1.149 201 S CA -0.773 57.357 58.200 -0.118 0.000 0.818 201 S CB 0.770 63.964 63.200 -0.009 0.000 1.130 201 S HN 0.313 nan 8.310 nan 0.000 0.476 202 L N 0.712 121.467 121.223 -0.781 0.000 2.068 202 L HA 0.455 4.795 4.340 -0.000 0.000 0.204 202 L C 0.855 177.360 176.870 -0.609 0.000 1.076 202 L CA 1.617 55.910 54.840 -0.912 0.000 0.753 202 L CB -0.572 41.147 42.059 -0.565 0.000 0.910 202 L HN 0.737 nan 8.230 nan 0.000 0.439 203 R N -1.816 118.513 120.500 -0.284 0.000 2.808 203 R HA 0.472 4.812 4.340 -0.000 0.000 0.272 203 R C -1.161 175.230 176.300 0.153 0.000 0.995 203 R CA -0.499 55.602 56.100 0.001 0.000 0.917 203 R CB 1.934 32.257 30.300 0.039 0.000 1.217 203 R HN -0.016 nan 8.270 nan 0.000 0.471 204 S N 1.489 117.341 115.700 0.254 0.000 2.519 204 S HA 0.313 4.783 4.470 -0.000 0.000 0.309 204 S C 0.701 175.341 174.600 0.066 0.000 1.100 204 S CA -0.621 57.675 58.200 0.159 0.000 1.059 204 S CB 1.191 64.452 63.200 0.100 0.000 1.008 204 S HN 0.651 nan 8.310 nan 0.000 0.478 205 M N 3.063 122.704 119.600 0.068 0.000 2.334 205 M HA 0.003 4.483 4.480 -0.000 0.000 0.266 205 M C 2.260 178.411 176.300 -0.248 0.000 1.082 205 M CA 1.016 56.333 55.300 0.029 0.000 1.141 205 M CB -0.341 32.403 32.600 0.240 0.000 1.380 205 M HN 0.797 nan 8.290 nan 0.000 0.440 206 S N -0.716 114.720 115.700 -0.439 0.000 2.428 206 S HA -0.080 4.390 4.470 -0.000 0.000 0.230 206 S C 0.594 174.810 174.600 -0.640 0.000 1.014 206 S CA 0.975 58.482 58.200 -1.154 0.000 0.957 206 S CB -0.058 62.500 63.200 -1.071 0.000 0.784 206 S HN 0.412 nan 8.310 nan 0.000 0.499 207 D N 0.880 121.082 120.400 -0.330 0.000 2.472 207 D HA 0.400 5.040 4.640 -0.000 0.000 0.248 207 D C -2.551 173.674 176.300 -0.126 0.000 1.271 207 D CA -2.000 51.871 54.000 -0.215 0.000 0.888 207 D CB 1.425 42.106 40.800 -0.199 0.000 1.337 207 D HN -0.086 nan 8.370 nan 0.000 0.526 208 P HA -0.069 nan 4.420 nan 0.000 0.219 208 P C 1.118 178.435 177.300 0.029 0.000 1.146 208 P CA 0.953 64.067 63.100 0.023 0.000 0.808 208 P CB 0.289 32.023 31.700 0.058 0.000 0.779 209 A N -0.298 122.527 122.820 0.007 0.000 2.168 209 A HA -0.133 4.186 4.320 -0.000 0.000 0.215 209 A C 2.204 179.747 177.584 -0.069 0.000 1.152 209 A CA 1.055 53.100 52.037 0.014 0.000 0.716 209 A CB -1.082 17.945 19.000 0.045 0.000 0.794 209 A HN 0.133 nan 8.150 nan 0.000 0.465 210 K N -1.167 119.119 120.400 -0.190 0.000 2.113 210 K HA -0.193 4.126 4.320 -0.000 0.000 0.208 210 K C 0.453 176.769 176.600 -0.474 0.000 1.047 210 K CA 1.775 57.823 56.287 -0.399 0.000 0.928 210 K CB -0.248 31.888 32.500 -0.606 0.000 0.716 210 K HN 0.554 nan 8.250 nan 0.000 0.446 211 Y N -0.795 119.511 120.300 0.010 0.000 2.584 211 Y HA 0.303 4.853 4.550 -0.000 0.000 0.254 211 Y C 1.000 176.910 175.900 0.017 0.000 1.177 211 Y CA -0.122 57.985 58.100 0.011 0.000 1.216 211 Y CB 1.036 39.494 38.460 -0.002 0.000 1.172 211 Y HN 0.273 nan 8.280 nan 0.000 0.529 212 G N -0.020 108.841 108.800 0.102 0.000 2.136 212 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.242 212 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.242 212 G C -0.305 174.653 174.900 0.096 0.000 0.989 212 G CA 0.011 45.163 45.100 0.087 0.000 0.682 212 G HN 0.255 nan 8.290 nan 0.000 0.522 213 D N 1.057 121.524 120.400 0.113 0.000 2.294 213 D HA 0.492 5.131 4.640 -0.000 0.000 0.250 213 D C -1.942 174.436 176.300 0.129 0.000 1.058 213 D CA -1.291 52.780 54.000 0.118 0.000 0.950 213 D CB 1.391 42.269 40.800 0.131 0.000 1.158 213 D HN 0.131 nan 8.370 nan 0.000 0.453 214 P HA 0.095 nan 4.420 nan 0.000 0.271 214 P C -0.191 177.232 177.300 0.206 0.000 1.216 214 P CA -0.143 63.065 63.100 0.179 0.000 0.776 214 P CB 0.700 32.511 31.700 0.186 0.000 0.881 215 D N -0.536 120.029 120.400 0.274 0.000 2.535 215 D HA 0.104 4.744 4.640 -0.000 0.000 0.229 215 D C -0.019 176.587 176.300 0.509 0.000 1.238 215 D CA 0.027 54.232 54.000 0.343 0.000 0.824 215 D CB -0.276 40.739 40.800 0.358 0.000 1.045 215 D HN 0.401 nan 8.370 nan 0.000 0.500 216 H N -0.738 118.490 119.070 0.263 0.000 3.085 216 H HA 0.064 4.620 4.556 -0.000 0.000 0.356 216 H C -0.846 174.594 175.328 0.187 0.000 1.178 216 H CA -0.560 55.590 56.048 0.170 0.000 1.214 216 H CB 1.219 30.896 29.762 -0.141 0.000 1.881 216 H HN -0.167 nan 8.280 nan 0.000 0.538 217 Y N 3.122 123.300 120.300 -0.204 0.000 2.315 217 Y HA -0.244 4.306 4.550 -0.000 0.000 0.288 217 Y C 2.442 178.412 175.900 0.116 0.000 1.154 217 Y CA 2.442 60.555 58.100 0.022 0.000 1.229 217 Y CB 0.101 38.553 38.460 -0.014 0.000 0.980 217 Y HN 0.577 nan 8.280 nan 0.000 0.540 218 S N -0.751 115.140 115.700 0.318 0.000 2.474 218 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 218 S C 1.410 176.039 174.600 0.047 0.000 0.997 218 S CA 1.023 59.314 58.200 0.151 0.000 0.949 218 S CB -0.362 62.937 63.200 0.165 0.000 0.766 218 S HN 0.523 nan 8.310 nan 0.000 0.517 219 K N 1.486 121.938 120.400 0.086 0.000 2.397 219 K HA 0.156 4.475 4.320 -0.000 0.000 0.202 219 K C 0.383 177.018 176.600 0.058 0.000 1.022 219 K CA -0.375 55.954 56.287 0.071 0.000 1.141 219 K CB 0.287 32.858 32.500 0.119 0.000 0.857 219 K HN 0.573 nan 8.250 nan 0.000 0.514 220 R N 0.568 121.051 120.500 -0.028 0.000 2.679 220 R HA -0.019 4.321 4.340 -0.000 0.000 0.268 220 R C -0.573 175.740 176.300 0.022 0.000 1.044 220 R CA -0.299 55.786 56.100 -0.025 0.000 1.105 220 R CB 0.099 30.254 30.300 -0.242 0.000 0.989 220 R HN -0.057 nan 8.270 nan 0.000 0.447 221 Y N 2.245 122.529 120.300 -0.027 0.000 2.335 221 Y HA 0.094 4.644 4.550 -0.000 0.000 0.331 221 Y C 0.635 176.510 175.900 -0.042 0.000 1.094 221 Y CA 0.312 58.404 58.100 -0.013 0.000 1.253 221 Y CB 1.314 39.790 38.460 0.026 0.000 1.203 221 Y HN 0.848 nan 8.280 nan 0.000 0.508 222 T N 1.407 115.566 114.554 -0.660 0.000 3.084 222 T HA 0.393 4.743 4.350 -0.000 0.000 0.270 222 T C 0.816 175.125 174.700 -0.652 0.000 1.008 222 T CA 0.106 61.894 62.100 -0.520 0.000 0.900 222 T CB -0.321 68.369 68.868 -0.297 0.000 1.084 222 T HN 0.733 nan 8.240 nan 0.000 0.538 223 G N 1.666 109.711 108.800 -1.258 0.000 2.489 223 G HA2 0.397 4.356 3.960 -0.000 0.000 0.271 223 G HA3 0.397 4.356 3.960 -0.000 0.000 0.271 223 G C 0.942 175.720 174.900 -0.204 0.000 1.427 223 G CA 0.338 45.064 45.100 -0.623 0.000 1.057 223 G HN 0.384 nan 8.290 nan 0.000 0.532 224 T N -2.914 111.677 114.554 0.063 0.000 3.010 224 T HA 0.218 4.568 4.350 -0.000 0.000 0.257 224 T C 0.860 175.679 174.700 0.198 0.000 1.020 224 T CA -0.145 62.022 62.100 0.113 0.000 0.938 224 T CB 0.350 69.254 68.868 0.060 0.000 1.049 224 T HN 0.224 nan 8.240 nan 0.000 0.522 225 Q N 2.134 122.117 119.800 0.305 0.000 2.474 225 Q HA 0.244 4.584 4.340 -0.000 0.000 0.256 225 Q C 0.386 176.495 176.000 0.181 0.000 1.048 225 Q CA 0.634 56.555 55.803 0.196 0.000 0.922 225 Q CB 0.002 28.811 28.738 0.118 0.000 1.288 225 Q HN 0.457 nan 8.270 nan 0.000 0.484 226 D N 1.386 121.857 120.400 0.120 0.000 2.708 226 D HA -0.266 4.374 4.640 -0.000 0.000 0.236 226 D C -1.033 175.365 176.300 0.164 0.000 1.146 226 D CA 1.202 55.289 54.000 0.146 0.000 0.662 226 D CB -1.534 39.348 40.800 0.137 0.000 1.059 226 D HN 0.893 nan 8.370 nan 0.000 0.428 227 N N -1.257 117.526 118.700 0.137 0.000 2.735 227 N HA -0.178 4.562 4.740 -0.000 0.000 0.248 227 N C 0.851 176.439 175.510 0.132 0.000 1.083 227 N CA 1.491 54.614 53.050 0.122 0.000 0.703 227 N CB -1.177 37.383 38.487 0.121 0.000 1.005 227 N HN 0.901 nan 8.380 nan 0.000 0.550 228 G N -1.875 107.028 108.800 0.173 0.000 2.132 228 G HA2 0.121 4.080 3.960 -0.000 0.000 0.228 228 G HA3 0.121 4.080 3.960 -0.000 0.000 0.228 228 G C 0.768 175.834 174.900 0.277 0.000 1.000 228 G CA 0.484 45.690 45.100 0.177 0.000 0.693 228 G HN 1.556 nan 8.290 nan 0.000 0.515 229 G N -2.062 106.928 108.800 0.317 0.000 2.171 229 G HA2 0.000 3.960 3.960 -0.000 0.000 0.238 229 G HA3 0.000 3.960 3.960 -0.000 0.000 0.238 229 G C 1.661 176.671 174.900 0.184 0.000 1.039 229 G CA 1.416 46.678 45.100 0.271 0.000 0.759 229 G HN 2.139 nan 8.290 nan 0.000 0.501 230 V N -3.325 116.667 119.914 0.130 0.000 2.490 230 V HA -0.076 4.043 4.120 -0.000 0.000 0.250 230 V C 1.998 178.076 176.094 -0.026 0.000 1.061 230 V CA 2.557 64.883 62.300 0.042 0.000 1.064 230 V CB -0.669 31.136 31.823 -0.031 0.000 0.670 230 V HN 0.519 nan 8.190 nan 0.000 0.461 231 H N -0.684 118.475 119.070 0.148 0.000 2.553 231 H HA 0.408 4.964 4.556 -0.000 0.000 0.265 231 H C 1.864 177.256 175.328 0.107 0.000 0.964 231 H CA 1.057 57.186 56.048 0.134 0.000 1.156 231 H CB 0.173 29.994 29.762 0.099 0.000 1.411 231 H HN 0.425 nan 8.280 nan 0.000 0.558 232 I N -0.148 120.534 120.570 0.187 0.000 2.685 232 I HA -0.103 4.067 4.170 -0.000 0.000 0.251 232 I C 1.341 177.567 176.117 0.182 0.000 1.102 232 I CA 0.383 61.765 61.300 0.136 0.000 1.442 232 I CB 0.096 38.118 38.000 0.037 0.000 1.194 232 I HN 0.148 nan 8.210 nan 0.000 0.448 233 N N 0.905 119.741 118.700 0.226 0.000 2.515 233 N HA -0.077 4.662 4.740 -0.000 0.000 0.185 233 N C 1.861 177.585 175.510 0.358 0.000 1.109 233 N CA 1.108 54.343 53.050 0.308 0.000 0.903 233 N CB -0.156 38.527 38.487 0.327 0.000 0.969 233 N HN 0.341 nan 8.380 nan 0.000 0.450 234 S N -0.669 115.185 115.700 0.257 0.000 2.442 234 S HA -0.056 4.414 4.470 -0.000 0.000 0.236 234 S C 2.086 176.768 174.600 0.136 0.000 1.007 234 S CA 0.976 59.288 58.200 0.188 0.000 0.965 234 S CB -0.734 62.564 63.200 0.164 0.000 0.773 234 S HN 0.304 nan 8.310 nan 0.000 0.504 235 G N 1.933 110.826 108.800 0.155 0.000 2.432 235 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.219 235 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.219 235 G C 1.311 176.269 174.900 0.096 0.000 1.135 235 G CA 0.876 46.046 45.100 0.117 0.000 0.767 235 G HN 0.594 nan 8.290 nan 0.000 0.550 236 I N 0.693 121.346 120.570 0.139 0.000 2.226 236 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 236 I C 2.374 178.469 176.117 -0.037 0.000 1.100 236 I CA 0.612 61.982 61.300 0.117 0.000 1.374 236 I CB -0.075 38.094 38.000 0.281 0.000 1.057 236 I HN 0.075 nan 8.210 nan 0.000 0.413 237 I N 0.551 121.047 120.570 -0.123 0.000 2.406 237 I HA -0.167 4.003 4.170 -0.000 0.000 0.249 237 I C 2.108 178.151 176.117 -0.124 0.000 1.122 237 I CA 1.210 62.404 61.300 -0.176 0.000 1.431 237 I CB -1.555 36.329 38.000 -0.194 0.000 1.087 237 I HN 0.279 nan 8.210 nan 0.000 0.424 238 N N 1.507 120.171 118.700 -0.059 0.000 2.120 238 N HA -0.219 4.521 4.740 -0.000 0.000 0.188 238 N C 1.843 177.319 175.510 -0.057 0.000 1.024 238 N CA 1.208 54.236 53.050 -0.037 0.000 0.852 238 N CB -0.273 38.231 38.487 0.029 0.000 1.003 238 N HN 0.270 nan 8.380 nan 0.000 0.424 239 K N 1.116 121.473 120.400 -0.072 0.000 2.097 239 K HA 0.088 4.407 4.320 -0.000 0.000 0.205 239 K C 1.761 178.272 176.600 -0.149 0.000 1.050 239 K CA 1.162 57.379 56.287 -0.117 0.000 0.938 239 K CB -0.409 32.013 32.500 -0.131 0.000 0.718 239 K HN 0.109 nan 8.250 nan 0.000 0.442 240 A N 0.509 123.200 122.820 -0.215 0.000 1.933 240 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 240 A C 2.350 179.759 177.584 -0.292 0.000 1.175 240 A CA 1.859 53.688 52.037 -0.348 0.000 0.628 240 A CB -0.968 17.603 19.000 -0.715 0.000 0.814 240 A HN 0.425 nan 8.150 nan 0.000 0.444 241 A N -1.555 121.118 122.820 -0.245 0.000 1.930 241 A HA -0.075 4.244 4.320 -0.000 0.000 0.217 241 A C 2.115 179.559 177.584 -0.233 0.000 1.175 241 A CA 1.571 53.456 52.037 -0.252 0.000 0.627 241 A CB -0.758 18.004 19.000 -0.396 0.000 0.815 241 A HN 0.739 nan 8.150 nan 0.000 0.443 242 Y N 0.516 120.594 120.300 -0.370 0.000 2.181 242 Y HA -0.141 4.409 4.550 -0.000 0.000 0.288 242 Y C 1.889 177.473 175.900 -0.527 0.000 1.146 242 Y CA 1.835 59.539 58.100 -0.661 0.000 1.164 242 Y CB -0.270 37.834 38.460 -0.592 0.000 0.982 242 Y HN 0.208 nan 8.280 nan 0.000 0.515 243 L N -0.403 120.602 121.223 -0.364 0.000 2.093 243 L HA -0.213 4.126 4.340 -0.000 0.000 0.208 243 L C 2.395 179.071 176.870 -0.323 0.000 1.085 243 L CA 1.258 55.888 54.840 -0.350 0.000 0.755 243 L CB -0.495 41.459 42.059 -0.176 0.000 0.904 243 L HN 0.284 nan 8.230 nan 0.000 0.435 244 I N -1.128 119.293 120.570 -0.248 0.000 2.226 244 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 244 I C 2.794 178.794 176.117 -0.195 0.000 1.100 244 I CA 1.338 62.547 61.300 -0.151 0.000 1.374 244 I CB -0.208 37.776 38.000 -0.026 0.000 1.057 244 I HN 0.208 nan 8.210 nan 0.000 0.413 245 S N -0.105 115.419 115.700 -0.294 0.000 2.348 245 S HA -0.133 4.337 4.470 -0.000 0.000 0.219 245 S C 1.954 176.335 174.600 -0.365 0.000 1.033 245 S CA 1.120 59.157 58.200 -0.271 0.000 0.974 245 S CB 0.069 63.139 63.200 -0.216 0.000 0.868 245 S HN 0.346 nan 8.310 nan 0.000 0.459 246 Q N 0.156 119.568 119.800 -0.646 0.000 2.391 246 Q HA 0.331 4.671 4.340 -0.000 0.000 0.211 246 Q C 1.232 176.967 176.000 -0.443 0.000 0.908 246 Q CA 0.676 56.105 55.803 -0.623 0.000 0.920 246 Q CB 0.027 28.096 28.738 -1.115 0.000 1.056 246 Q HN 0.621 nan 8.270 nan 0.000 0.523 247 G N -0.182 108.372 108.800 -0.410 0.000 2.795 247 G HA2 0.185 4.145 3.960 -0.000 0.000 0.664 247 G HA3 0.185 4.145 3.960 -0.000 0.000 0.664 247 G C 0.019 174.795 174.900 -0.206 0.000 1.381 247 G CA -0.063 44.891 45.100 -0.242 0.000 0.853 247 G HN 0.738 nan 8.290 nan 0.000 0.545 248 G N -2.304 106.434 108.800 -0.104 0.000 2.368 248 G HA2 0.631 4.590 3.960 -0.000 0.000 0.302 248 G HA3 0.631 4.590 3.960 -0.000 0.000 0.302 248 G C -0.737 174.162 174.900 -0.001 0.000 1.329 248 G CA 0.547 45.620 45.100 -0.044 0.000 0.935 248 G HN 1.739 nan 8.290 nan 0.000 0.590 249 T N 0.333 114.904 114.554 0.027 0.000 2.792 249 T HA 0.641 4.991 4.350 -0.000 0.000 0.280 249 T C -1.084 173.683 174.700 0.112 0.000 0.990 249 T CA -0.212 61.920 62.100 0.054 0.000 0.960 249 T CB 1.301 70.183 68.868 0.024 0.000 0.939 249 T HN 0.827 nan 8.240 nan 0.000 0.439 250 H N 1.793 120.868 119.070 0.008 0.000 2.840 250 H HA 0.337 4.893 4.556 -0.000 0.000 0.340 250 H C -0.897 174.497 175.328 0.110 0.000 1.004 250 H CA -1.005 55.043 56.048 -0.000 0.000 1.288 250 H CB 0.184 29.982 29.762 0.060 0.000 1.607 250 H HN 0.682 nan 8.280 nan 0.000 0.522 251 Y N 3.003 123.153 120.300 -0.251 0.000 3.305 251 Y HA -0.236 4.314 4.550 -0.000 0.000 0.212 251 Y C 1.621 177.473 175.900 -0.081 0.000 1.248 251 Y CA 1.766 59.739 58.100 -0.211 0.000 1.359 251 Y CB -1.453 36.834 38.460 -0.289 0.000 1.407 251 Y HN 1.122 nan 8.280 nan 0.000 0.572 252 G N -1.820 107.005 108.800 0.042 0.000 2.168 252 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.263 252 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.263 252 G C -0.112 174.823 174.900 0.059 0.000 0.977 252 G CA 0.077 45.204 45.100 0.044 0.000 0.659 252 G HN 0.689 nan 8.290 nan 0.000 0.533 253 V N 1.168 121.134 119.914 0.086 0.000 2.398 253 V HA 0.644 4.764 4.120 -0.000 0.000 0.286 253 V C 0.448 176.586 176.094 0.073 0.000 1.026 253 V CA -0.326 62.024 62.300 0.083 0.000 0.868 253 V CB 1.795 33.685 31.823 0.112 0.000 0.982 253 V HN 0.298 nan 8.190 nan 0.000 0.443 254 S N 3.771 119.498 115.700 0.044 0.000 2.480 254 S HA 0.656 5.126 4.470 -0.000 0.000 0.286 254 S C -0.320 174.288 174.600 0.013 0.000 1.180 254 S CA -0.509 57.706 58.200 0.025 0.000 1.075 254 S CB 1.578 64.785 63.200 0.012 0.000 0.996 254 S HN 0.482 nan 8.310 nan 0.000 0.487 255 V N 3.682 123.593 119.914 -0.005 0.000 2.487 255 V HA 0.363 4.483 4.120 -0.000 0.000 0.298 255 V C -0.256 175.804 176.094 -0.055 0.000 1.028 255 V CA -0.846 61.437 62.300 -0.029 0.000 0.860 255 V CB 1.797 33.592 31.823 -0.047 0.000 0.991 255 V HN 0.666 nan 8.190 nan 0.000 0.427 256 V N 3.977 123.860 119.914 -0.052 0.000 2.427 256 V HA 0.429 4.549 4.120 -0.000 0.000 0.268 256 V C 1.150 177.188 176.094 -0.093 0.000 1.046 256 V CA -0.103 62.157 62.300 -0.067 0.000 0.970 256 V CB 1.107 32.899 31.823 -0.051 0.000 1.001 256 V HN 1.004 nan 8.190 nan 0.000 0.476 257 G N 4.257 112.983 108.800 -0.123 0.000 2.398 257 G HA2 0.373 4.332 3.960 -0.000 0.000 0.246 257 G HA3 0.373 4.332 3.960 -0.000 0.000 0.246 257 G C 0.648 175.473 174.900 -0.125 0.000 1.289 257 G CA -0.309 44.698 45.100 -0.156 0.000 0.869 257 G HN 0.994 nan 8.290 nan 0.000 0.543 258 I N 0.244 120.740 120.570 -0.124 0.000 4.018 258 I HA 0.535 4.705 4.170 -0.000 0.000 0.337 258 I C 0.859 176.915 176.117 -0.102 0.000 1.327 258 I CA 0.062 61.292 61.300 -0.116 0.000 1.100 258 I CB -0.188 37.733 38.000 -0.133 0.000 1.025 258 I HN 0.881 nan 8.210 nan 0.000 0.396 259 G N 1.910 110.649 108.800 -0.101 0.000 2.663 259 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 0.062 174.934 174.900 -0.046 0.000 1.288 259 G CA -0.264 44.789 45.100 -0.078 0.000 0.836 259 G HN 0.291 nan 8.290 nan 0.000 0.584 260 R N -0.249 120.221 120.500 -0.051 0.000 2.090 260 R HA 0.001 4.341 4.340 -0.000 0.000 0.228 260 R C 1.945 178.250 176.300 0.008 0.000 1.110 260 R CA 1.575 57.651 56.100 -0.039 0.000 0.973 260 R CB -0.159 30.029 30.300 -0.187 0.000 0.869 260 R HN 0.580 nan 8.270 nan 0.000 0.440 261 D N 0.756 121.166 120.400 0.018 0.000 2.117 261 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 261 D C 1.594 177.963 176.300 0.116 0.000 0.982 261 D CA 1.296 55.335 54.000 0.065 0.000 0.828 261 D CB 0.022 40.848 40.800 0.043 0.000 0.967 261 D HN 0.170 nan 8.370 nan 0.000 0.464 262 K N 0.074 120.529 120.400 0.091 0.000 2.155 262 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 262 K C 2.029 178.750 176.600 0.201 0.000 1.052 262 K CA 0.158 56.535 56.287 0.151 0.000 0.948 262 K CB -0.072 32.416 32.500 -0.021 0.000 0.728 262 K HN 0.029 nan 8.250 nan 0.000 0.448 263 L N 0.993 122.301 121.223 0.142 0.000 2.012 263 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 263 L C 2.095 179.124 176.870 0.265 0.000 1.073 263 L CA 2.128 57.080 54.840 0.187 0.000 0.748 263 L CB -0.972 41.127 42.059 0.066 0.000 0.891 263 L HN 0.170 nan 8.230 nan 0.000 0.431 264 G N -0.929 108.002 108.800 0.217 0.000 2.418 264 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.217 264 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.217 264 G C 1.688 176.923 174.900 0.558 0.000 1.158 264 G CA 0.820 46.135 45.100 0.358 0.000 0.771 264 G HN 0.419 nan 8.290 nan 0.000 0.545 265 K N -0.199 120.465 120.400 0.441 0.000 2.057 265 K HA 0.058 4.378 4.320 -0.000 0.000 0.207 265 K C 2.448 179.283 176.600 0.391 0.000 1.049 265 K CA 0.850 57.387 56.287 0.417 0.000 0.931 265 K CB -0.217 32.471 32.500 0.314 0.000 0.714 265 K HN 0.316 nan 8.250 nan 0.000 0.440 266 I N -0.052 120.745 120.570 0.379 0.000 2.142 266 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 266 I C 1.941 178.209 176.117 0.252 0.000 1.078 266 I CA 1.391 62.864 61.300 0.288 0.000 1.343 266 I CB -0.184 37.986 38.000 0.282 0.000 1.046 266 I HN 0.037 nan 8.210 nan 0.000 0.405 267 F N -0.595 119.510 119.950 0.258 0.000 2.325 267 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 267 F C 2.348 178.365 175.800 0.362 0.000 1.090 267 F CA 1.213 59.377 58.000 0.274 0.000 1.392 267 F CB -0.553 38.568 39.000 0.202 0.000 1.053 267 F HN 0.047 nan 8.300 nan 0.000 0.521 268 Y N 0.667 121.244 120.300 0.462 0.000 2.263 268 Y HA -0.160 4.389 4.550 -0.000 0.000 0.292 268 Y C 2.672 178.607 175.900 0.059 0.000 1.130 268 Y CA 1.576 59.767 58.100 0.151 0.000 1.179 268 Y CB -0.347 38.011 38.460 -0.169 0.000 0.998 268 Y HN -0.091 nan 8.280 nan 0.000 0.532 269 R N 0.155 120.752 120.500 0.163 0.000 2.075 269 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 269 R C 2.361 178.636 176.300 -0.043 0.000 1.126 269 R CA 1.273 57.387 56.100 0.024 0.000 0.963 269 R CB -0.528 29.838 30.300 0.110 0.000 0.858 269 R HN 0.410 nan 8.270 nan 0.000 0.435 270 A N 1.056 123.897 122.820 0.035 0.000 1.883 270 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 270 A C 2.034 179.605 177.584 -0.022 0.000 1.186 270 A CA 1.368 53.434 52.037 0.048 0.000 0.624 270 A CB -0.644 18.303 19.000 -0.089 0.000 0.822 270 A HN 0.394 nan 8.150 nan 0.000 0.444 271 L N 0.311 121.499 121.223 -0.059 0.000 2.056 271 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 271 L C 2.589 179.330 176.870 -0.216 0.000 1.078 271 L CA 2.862 57.641 54.840 -0.102 0.000 0.749 271 L CB -0.642 41.351 42.059 -0.109 0.000 0.901 271 L HN 0.561 nan 8.230 nan 0.000 0.433 272 T N -4.924 109.415 114.554 -0.359 0.000 3.057 272 T HA 0.028 4.378 4.350 -0.000 0.000 0.254 272 T C 1.539 176.058 174.700 -0.302 0.000 1.094 272 T CA 0.392 62.267 62.100 -0.375 0.000 1.088 272 T CB 0.059 68.579 68.868 -0.580 0.000 0.934 272 T HN 0.395 nan 8.240 nan 0.000 0.497 273 Q N -1.006 118.580 119.800 -0.357 0.000 2.369 273 Q HA 0.238 4.578 4.340 -0.000 0.000 0.254 273 Q C 0.654 176.310 176.000 -0.573 0.000 0.858 273 Q CA 0.468 55.951 55.803 -0.533 0.000 0.961 273 Q CB 0.522 28.748 28.738 -0.853 0.000 1.119 273 Q HN 0.613 nan 8.270 nan 0.000 0.538 274 Y N -0.181 120.068 120.300 -0.084 0.000 2.452 274 Y HA 0.309 4.859 4.550 -0.000 0.000 0.262 274 Y C 0.899 176.758 175.900 -0.068 0.000 1.089 274 Y CA -0.325 57.730 58.100 -0.074 0.000 1.262 274 Y CB 0.853 39.262 38.460 -0.084 0.000 1.236 274 Y HN -0.118 nan 8.280 nan 0.000 0.512 275 L N 0.951 122.207 121.223 0.056 0.000 2.418 275 L HA 0.416 4.756 4.340 -0.000 0.000 0.265 275 L C 0.665 177.538 176.870 0.005 0.000 1.143 275 L CA -0.264 54.592 54.840 0.027 0.000 0.809 275 L CB 1.128 43.196 42.059 0.015 0.000 1.124 275 L HN 0.124 nan 8.230 nan 0.000 0.456 276 T N -2.149 112.409 114.554 0.008 0.000 2.858 276 T HA 0.424 4.774 4.350 -0.000 0.000 0.285 276 T C -2.303 172.396 174.700 -0.001 0.000 1.052 276 T CA -1.768 60.331 62.100 -0.000 0.000 1.009 276 T CB 1.774 70.644 68.868 0.004 0.000 1.241 276 T HN 0.209 nan 8.240 nan 0.000 0.542 277 P HA -0.015 nan 4.420 nan 0.000 0.218 277 P C 1.169 178.471 177.300 0.003 0.000 1.148 277 P CA 1.351 64.449 63.100 -0.003 0.000 0.822 277 P CB -0.112 31.589 31.700 0.002 0.000 0.784 278 T N -5.669 108.890 114.554 0.008 0.000 3.215 278 T HA 0.264 4.614 4.350 -0.000 0.000 0.271 278 T C 0.501 175.213 174.700 0.020 0.000 1.012 278 T CA -0.404 61.703 62.100 0.013 0.000 0.899 278 T CB -0.716 68.158 68.868 0.009 0.000 1.089 278 T HN -0.205 nan 8.240 nan 0.000 0.552 279 S N 3.916 119.631 115.700 0.025 0.000 2.552 279 S HA 0.287 4.757 4.470 -0.000 0.000 0.289 279 S C 0.611 175.254 174.600 0.072 0.000 1.304 279 S CA -0.500 57.722 58.200 0.037 0.000 1.063 279 S CB 0.132 63.355 63.200 0.039 0.000 0.848 279 S HN 0.881 nan 8.310 nan 0.000 0.499 280 N N 0.999 119.743 118.700 0.073 0.000 2.671 280 N HA 0.399 5.139 4.740 -0.000 0.000 0.303 280 N C 0.339 175.993 175.510 0.240 0.000 1.277 280 N CA -0.923 52.199 53.050 0.121 0.000 0.933 280 N CB -0.249 38.262 38.487 0.039 0.000 1.190 280 N HN 0.277 nan 8.380 nan 0.000 0.600 281 F N -0.499 119.462 119.950 0.018 0.000 2.171 281 F HA -0.061 4.466 4.527 -0.000 0.000 0.300 281 F C 2.683 178.409 175.800 -0.123 0.000 1.090 281 F CA 0.997 58.994 58.000 -0.006 0.000 1.293 281 F CB -1.219 37.789 39.000 0.014 0.000 1.013 281 F HN 0.594 nan 8.300 nan 0.000 0.486 282 S N -0.508 115.215 115.700 0.039 0.000 2.382 282 S HA -0.208 4.262 4.470 -0.000 0.000 0.228 282 S C 1.921 176.446 174.600 -0.126 0.000 1.027 282 S CA 1.307 59.450 58.200 -0.096 0.000 0.991 282 S CB -0.193 62.953 63.200 -0.091 0.000 0.823 282 S HN 0.501 nan 8.310 nan 0.000 0.469 283 Q N -0.034 119.726 119.800 -0.067 0.000 2.230 283 Q HA 0.017 4.356 4.340 -0.000 0.000 0.202 283 Q C 2.130 178.054 176.000 -0.126 0.000 0.963 283 Q CA 1.128 56.879 55.803 -0.087 0.000 0.866 283 Q CB -0.243 28.473 28.738 -0.036 0.000 0.931 283 Q HN 0.508 nan 8.270 nan 0.000 0.452 284 L N 1.020 122.179 121.223 -0.107 0.000 2.046 284 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 284 L C 2.350 178.968 176.870 -0.420 0.000 1.077 284 L CA 1.748 56.492 54.840 -0.161 0.000 0.747 284 L CB -0.349 41.688 42.059 -0.035 0.000 0.896 284 L HN 0.049 nan 8.230 nan 0.000 0.432 285 R N -0.293 119.817 120.500 -0.650 0.000 2.081 285 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 285 R C 2.121 178.081 176.300 -0.566 0.000 1.131 285 R CA 1.514 56.970 56.100 -1.075 0.000 0.960 285 R CB -0.475 29.247 30.300 -0.962 0.000 0.856 285 R HN 0.496 nan 8.270 nan 0.000 0.436 286 A N 0.775 123.374 122.820 -0.368 0.000 1.933 286 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 286 A C 2.375 179.777 177.584 -0.304 0.000 1.175 286 A CA 1.592 53.460 52.037 -0.281 0.000 0.628 286 A CB -0.708 18.163 19.000 -0.215 0.000 0.814 286 A HN 0.566 nan 8.150 nan 0.000 0.444 287 A N -0.212 122.438 122.820 -0.284 0.000 1.930 287 A HA 0.193 4.513 4.320 -0.000 0.000 0.217 287 A C 2.461 179.896 177.584 -0.249 0.000 1.175 287 A CA 1.958 53.835 52.037 -0.267 0.000 0.627 287 A CB -0.878 18.061 19.000 -0.101 0.000 0.815 287 A HN 1.008 nan 8.150 nan 0.000 0.443 288 A N -0.688 121.955 122.820 -0.294 0.000 1.929 288 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 288 A C 2.190 179.683 177.584 -0.152 0.000 1.176 288 A CA 1.544 53.420 52.037 -0.267 0.000 0.628 288 A CB -0.743 18.069 19.000 -0.315 0.000 0.816 288 A HN 0.336 nan 8.150 nan 0.000 0.444 289 V N -0.093 119.712 119.914 -0.183 0.000 2.358 289 V HA -0.269 3.850 4.120 -0.000 0.000 0.246 289 V C 2.745 178.766 176.094 -0.122 0.000 1.047 289 V CA 2.341 64.571 62.300 -0.116 0.000 1.035 289 V CB -0.675 31.068 31.823 -0.134 0.000 0.658 289 V HN 0.713 nan 8.190 nan 0.000 0.452 290 Q N 0.373 120.039 119.800 -0.224 0.000 2.124 290 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 290 Q C 2.279 178.191 176.000 -0.147 0.000 0.977 290 Q CA 2.229 57.864 55.803 -0.279 0.000 0.850 290 Q CB -0.398 27.976 28.738 -0.606 0.000 0.901 290 Q HN 0.614 nan 8.270 nan 0.000 0.429 291 S N 0.038 115.696 115.700 -0.070 0.000 2.368 291 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 291 S C 1.929 176.565 174.600 0.060 0.000 1.029 291 S CA 0.979 59.236 58.200 0.094 0.000 0.988 291 S CB -0.562 62.704 63.200 0.110 0.000 0.838 291 S HN 0.601 nan 8.310 nan 0.000 0.462 292 A N 1.255 124.119 122.820 0.073 0.000 1.930 292 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 292 A C 2.296 179.955 177.584 0.125 0.000 1.175 292 A CA 1.854 54.000 52.037 0.182 0.000 0.627 292 A CB -1.207 17.913 19.000 0.201 0.000 0.815 292 A HN 0.459 nan 8.150 nan 0.000 0.443 293 T N 0.400 114.982 114.554 0.046 0.000 2.708 293 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 293 T C 1.505 176.207 174.700 0.002 0.000 1.037 293 T CA 1.579 63.694 62.100 0.025 0.000 1.146 293 T CB -0.428 68.431 68.868 -0.015 0.000 0.865 293 T HN 0.469 nan 8.240 nan 0.000 0.435 294 D N 1.107 121.503 120.400 -0.007 0.000 2.123 294 D HA -0.039 4.601 4.640 -0.000 0.000 0.196 294 D C 2.061 178.304 176.300 -0.096 0.000 0.992 294 D CA 0.939 54.929 54.000 -0.016 0.000 0.833 294 D CB -0.325 40.498 40.800 0.037 0.000 0.954 294 D HN 0.330 nan 8.370 nan 0.000 0.455 295 L N -1.315 119.779 121.223 -0.216 0.000 2.209 295 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 295 L C 1.434 177.924 176.870 -0.634 0.000 1.094 295 L CA 0.780 55.305 54.840 -0.525 0.000 0.790 295 L CB -0.013 41.478 42.059 -0.947 0.000 0.932 295 L HN 0.056 nan 8.230 nan 0.000 0.447 296 Y N -0.875 119.444 120.300 0.032 0.000 2.432 296 Y HA 0.500 5.049 4.550 -0.000 0.000 0.252 296 Y C 0.944 176.853 175.900 0.016 0.000 1.097 296 Y CA -0.165 57.949 58.100 0.024 0.000 1.250 296 Y CB 0.701 39.176 38.460 0.025 0.000 1.245 296 Y HN 0.032 nan 8.280 nan 0.000 0.522 297 G N 0.280 109.145 108.800 0.108 0.000 2.770 297 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 297 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 297 G C 0.577 175.514 174.900 0.063 0.000 1.180 297 G CA -0.265 44.876 45.100 0.069 0.000 0.767 297 G HN 0.330 nan 8.290 nan 0.000 0.646 298 S N -0.868 114.852 115.700 0.033 0.000 2.474 298 S HA -0.018 4.452 4.470 -0.000 0.000 0.235 298 S C 1.912 176.526 174.600 0.024 0.000 0.997 298 S CA 2.183 60.397 58.200 0.022 0.000 0.949 298 S CB -0.123 63.080 63.200 0.005 0.000 0.766 298 S HN 2.211 nan 8.310 nan 0.000 0.517 299 T N 0.286 114.857 114.554 0.028 0.000 3.214 299 T HA 0.370 4.720 4.350 -0.000 0.000 0.264 299 T C 0.486 175.203 174.700 0.028 0.000 1.012 299 T CA -0.092 62.022 62.100 0.022 0.000 0.901 299 T CB -0.318 68.560 68.868 0.016 0.000 1.070 299 T HN 0.453 nan 8.240 nan 0.000 0.561 300 S N 0.498 116.224 115.700 0.045 0.000 2.614 300 S HA 0.259 4.728 4.470 -0.000 0.000 0.265 300 S C 1.267 175.876 174.600 0.015 0.000 1.303 300 S CA -0.563 57.662 58.200 0.043 0.000 1.000 300 S CB 1.519 64.777 63.200 0.096 0.000 0.935 300 S HN 0.238 nan 8.310 nan 0.000 0.551 301 Q N 0.656 120.448 119.800 -0.013 0.000 2.167 301 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 301 Q C 1.573 177.548 176.000 -0.043 0.000 0.970 301 Q CA 1.952 57.736 55.803 -0.030 0.000 0.855 301 Q CB -0.576 28.133 28.738 -0.049 0.000 0.911 301 Q HN 0.863 nan 8.270 nan 0.000 0.438 302 E N -0.800 119.355 120.200 -0.076 0.000 2.085 302 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 302 E C 1.950 178.561 176.600 0.019 0.000 0.994 302 E CA 1.512 57.860 56.400 -0.088 0.000 0.801 302 E CB -0.283 29.262 29.700 -0.258 0.000 0.743 302 E HN 0.192 nan 8.360 nan 0.000 0.453 303 V N 0.882 120.829 119.914 0.055 0.000 2.358 303 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 303 V C 2.207 178.324 176.094 0.039 0.000 1.047 303 V CA 1.743 64.078 62.300 0.058 0.000 1.035 303 V CB -0.833 31.021 31.823 0.052 0.000 0.658 303 V HN 0.368 nan 8.190 nan 0.000 0.452 304 A N -0.403 122.431 122.820 0.023 0.000 1.908 304 A HA -0.237 4.082 4.320 -0.000 0.000 0.218 304 A C 2.488 180.087 177.584 0.024 0.000 1.181 304 A CA 2.443 54.491 52.037 0.019 0.000 0.627 304 A CB -0.737 18.267 19.000 0.007 0.000 0.818 304 A HN 0.511 nan 8.150 nan 0.000 0.445 305 S N -0.635 115.072 115.700 0.013 0.000 2.383 305 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 305 S C 1.874 176.500 174.600 0.043 0.000 1.026 305 S CA 1.270 59.474 58.200 0.007 0.000 0.981 305 S CB -0.378 62.807 63.200 -0.025 0.000 0.818 305 S HN 0.350 nan 8.310 nan 0.000 0.472 306 V N 2.004 121.966 119.914 0.081 0.000 2.343 306 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 306 V C 2.233 178.465 176.094 0.230 0.000 1.051 306 V CA 1.646 64.048 62.300 0.170 0.000 1.036 306 V CB -0.534 31.390 31.823 0.169 0.000 0.654 306 V HN 0.431 nan 8.190 nan 0.000 0.451 307 K N -0.284 120.198 120.400 0.136 0.000 2.057 307 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 307 K C 2.285 178.962 176.600 0.129 0.000 1.049 307 K CA 1.604 57.967 56.287 0.127 0.000 0.931 307 K CB -0.241 32.294 32.500 0.059 0.000 0.714 307 K HN 0.528 nan 8.250 nan 0.000 0.440 308 Q N 0.194 120.044 119.800 0.083 0.000 2.124 308 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 308 Q C 2.173 178.212 176.000 0.064 0.000 0.977 308 Q CA 1.500 57.342 55.803 0.065 0.000 0.850 308 Q CB -0.172 28.587 28.738 0.035 0.000 0.901 308 Q HN 0.352 nan 8.270 nan 0.000 0.429 309 A N 0.160 123.002 122.820 0.035 0.000 1.898 309 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 309 A C 1.721 179.245 177.584 -0.101 0.000 1.181 309 A CA 1.068 53.070 52.037 -0.058 0.000 0.620 309 A CB -0.635 18.273 19.000 -0.153 0.000 0.819 309 A HN 0.310 nan 8.150 nan 0.000 0.442 310 F N 0.491 120.454 119.950 0.022 0.000 2.259 310 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 310 F C 1.978 177.779 175.800 0.001 0.000 1.088 310 F CA 1.426 59.426 58.000 0.000 0.000 1.358 310 F CB -0.195 38.790 39.000 -0.025 0.000 1.040 310 F HN 0.185 nan 8.300 nan 0.000 0.505 311 D N 0.075 120.578 120.400 0.172 0.000 2.144 311 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 311 D C 2.340 178.714 176.300 0.124 0.000 0.984 311 D CA 1.310 55.380 54.000 0.117 0.000 0.834 311 D CB -0.506 40.351 40.800 0.096 0.000 0.955 311 D HN 0.224 nan 8.370 nan 0.000 0.465 312 A N 0.489 123.392 122.820 0.139 0.000 1.972 312 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 312 A C 2.121 179.884 177.584 0.299 0.000 1.169 312 A CA 1.619 53.790 52.037 0.223 0.000 0.635 312 A CB -0.373 18.774 19.000 0.246 0.000 0.810 312 A HN 0.250 nan 8.150 nan 0.000 0.446 313 V N -4.154 115.849 119.914 0.147 0.000 3.444 313 V HA 0.561 4.681 4.120 -0.000 0.000 0.308 313 V C 1.148 177.018 176.094 -0.374 0.000 1.371 313 V CA 0.474 62.786 62.300 0.020 0.000 1.141 313 V CB -0.842 31.010 31.823 0.047 0.000 1.037 313 V HN 1.445 nan 8.190 nan 0.000 0.433 314 G N 0.174 108.819 108.800 -0.260 0.000 2.147 314 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.244 314 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.244 314 G C -0.028 174.803 174.900 -0.115 0.000 1.005 314 G CA 0.115 45.056 45.100 -0.264 0.000 0.713 314 G HN 0.892 nan 8.290 nan 0.000 0.515 315 V N 0.411 120.297 119.914 -0.046 0.000 2.333 315 V HA 0.595 4.715 4.120 -0.000 0.000 0.274 315 V C 0.455 176.521 176.094 -0.046 0.000 1.028 315 V CA -0.339 61.907 62.300 -0.090 0.000 0.851 315 V CB 1.389 33.287 31.823 0.126 0.000 1.000 315 V HN 0.328 nan 8.190 nan 0.000 0.456 316 K N 0.000 120.326 120.400 -0.123 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.237 56.287 -0.084 0.000 0.838 316 K CB 0.000 32.470 32.500 -0.049 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543