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 3fv4_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 0.000 176.112 176.117 -0.009 0.000 1.063 1 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 1 I CB 0.000 37.830 38.000 -0.283 0.000 1.214 2 T N 4.181 118.724 114.554 -0.018 0.000 2.832 2 T HA 0.711 5.067 4.350 0.010 0.000 0.296 2 T C 0.183 174.882 174.700 -0.001 0.000 0.968 2 T CA 0.436 62.538 62.100 0.003 0.000 1.107 2 T CB 1.168 70.037 68.868 0.003 0.000 0.916 2 T HN 0.952 nan 8.240 nan 0.000 0.517 3 G N 1.420 110.233 108.800 0.022 0.000 2.348 3 G HA2 0.481 4.447 3.960 0.010 0.000 0.296 3 G HA3 0.481 4.447 3.960 0.010 0.000 0.296 3 G C -1.122 173.820 174.900 0.070 0.000 1.258 3 G CA -0.552 44.569 45.100 0.035 0.000 0.868 3 G HN 0.694 nan 8.290 nan 0.000 0.488 4 T N -0.052 114.574 114.554 0.119 0.000 2.855 4 T HA 0.623 4.979 4.350 0.010 0.000 0.281 4 T C 0.239 175.025 174.700 0.143 0.000 1.007 4 T CA -0.102 62.072 62.100 0.123 0.000 1.009 4 T CB 0.991 69.942 68.868 0.137 0.000 0.983 4 T HN 0.628 nan 8.240 nan 0.000 0.455 5 S N 2.991 118.753 115.700 0.102 0.000 2.549 5 S HA 0.516 4.992 4.470 0.010 0.000 0.279 5 S C 0.427 175.103 174.600 0.126 0.000 1.321 5 S CA -0.602 57.658 58.200 0.100 0.000 1.054 5 S CB 0.626 63.859 63.200 0.054 0.000 0.899 5 S HN 0.922 nan 8.310 nan 0.000 0.497 6 T N -1.025 113.624 114.554 0.158 0.000 2.831 6 T HA 0.732 5.088 4.350 0.010 0.000 0.287 6 T C -0.882 173.893 174.700 0.125 0.000 1.070 6 T CA -0.825 61.376 62.100 0.168 0.000 1.010 6 T CB 1.039 70.085 68.868 0.297 0.000 1.264 6 T HN 0.268 nan 8.240 nan 0.000 0.532 7 V N 0.803 120.773 119.914 0.094 0.000 2.443 7 V HA 0.738 4.864 4.120 0.010 0.000 0.293 7 V C 0.670 176.795 176.094 0.051 0.000 1.021 7 V CA -0.460 61.879 62.300 0.064 0.000 0.848 7 V CB 1.164 33.013 31.823 0.044 0.000 0.998 7 V HN 1.299 nan 8.190 nan 0.000 0.424 8 G N 3.170 112.012 108.800 0.070 0.000 2.552 8 G HA2 0.758 4.724 3.960 0.010 0.000 0.318 8 G HA3 0.758 4.724 3.960 0.010 0.000 0.318 8 G C -1.061 173.885 174.900 0.076 0.000 1.240 8 G CA -0.648 44.518 45.100 0.109 0.000 1.002 8 G HN 0.606 nan 8.290 nan 0.000 0.493 9 V N -0.836 119.150 119.914 0.120 0.000 2.925 9 V HA 0.939 5.065 4.120 0.010 0.000 0.311 9 V C 0.513 176.502 176.094 -0.176 0.000 1.104 9 V CA 0.106 62.418 62.300 0.020 0.000 0.954 9 V CB 1.425 33.326 31.823 0.129 0.000 1.022 9 V HN 1.360 nan 8.190 nan 0.000 0.427 10 G N 2.280 110.772 108.800 -0.514 0.000 2.619 10 G HA2 0.692 4.658 3.960 0.010 0.000 0.305 10 G HA3 0.692 4.658 3.960 0.010 0.000 0.305 10 G C -1.851 172.531 174.900 -0.863 0.000 1.330 10 G CA -0.912 43.575 45.100 -1.023 0.000 0.789 10 G HN 0.623 nan 8.290 nan 0.000 0.487 11 R N -0.683 119.428 120.500 -0.648 0.000 2.534 11 R HA 0.612 4.958 4.340 0.010 0.000 0.301 11 R C 0.608 176.774 176.300 -0.224 0.000 0.961 11 R CA 0.076 56.003 56.100 -0.287 0.000 0.871 11 R CB 1.598 31.862 30.300 -0.060 0.000 1.170 11 R HN 0.858 nan 8.270 nan 0.000 0.446 12 G N 0.783 109.458 108.800 -0.209 0.000 2.508 12 G HA2 0.128 4.094 3.960 0.010 0.000 0.278 12 G HA3 0.128 4.094 3.960 0.010 0.000 0.278 12 G C 0.694 175.538 174.900 -0.094 0.000 1.389 12 G CA -0.578 44.407 45.100 -0.192 0.000 1.050 12 G HN 0.418 nan 8.290 nan 0.000 0.522 13 V N -0.174 119.700 119.914 -0.066 0.000 2.490 13 V HA -0.084 4.042 4.120 0.010 0.000 0.250 13 V C 2.394 178.497 176.094 0.013 0.000 1.061 13 V CA 1.312 63.604 62.300 -0.012 0.000 1.064 13 V CB -0.485 31.339 31.823 0.002 0.000 0.670 13 V HN 0.420 nan 8.190 nan 0.000 0.461 14 L N -0.031 121.198 121.223 0.011 0.000 2.628 14 L HA 0.344 4.690 4.340 0.010 0.000 0.229 14 L C 1.615 178.492 176.870 0.011 0.000 1.137 14 L CA 0.763 55.614 54.840 0.019 0.000 0.909 14 L CB -0.128 41.946 42.059 0.026 0.000 1.137 14 L HN 0.538 nan 8.230 nan 0.000 0.470 15 G N 0.479 109.281 108.800 0.003 0.000 2.157 15 G HA2 -0.242 3.724 3.960 0.010 0.000 0.248 15 G HA3 -0.242 3.724 3.960 0.010 0.000 0.248 15 G C -0.057 174.845 174.900 0.003 0.000 0.979 15 G CA 0.212 45.320 45.100 0.014 0.000 0.650 15 G HN 0.515 nan 8.290 nan 0.000 0.529 16 D N 0.260 120.641 120.400 -0.032 0.000 2.302 16 D HA 0.416 5.062 4.640 0.010 0.000 0.248 16 D C 0.257 176.500 176.300 -0.094 0.000 1.094 16 D CA -0.361 53.607 54.000 -0.053 0.000 0.897 16 D CB 1.143 41.901 40.800 -0.070 0.000 1.200 16 D HN 0.445 nan 8.370 nan 0.000 0.429 17 Q N 1.038 120.801 119.800 -0.063 0.000 2.261 17 Q HA 0.273 4.619 4.340 0.010 0.000 0.252 17 Q C -0.658 175.238 176.000 -0.173 0.000 0.915 17 Q CA -0.558 55.200 55.803 -0.075 0.000 0.915 17 Q CB 0.711 29.484 28.738 0.058 0.000 1.204 17 Q HN 0.572 nan 8.270 nan 0.000 0.421 18 K N 2.104 122.349 120.400 -0.259 0.000 2.532 18 K HA 0.457 4.783 4.320 0.010 0.000 0.265 18 K C -1.107 175.366 176.600 -0.211 0.000 0.948 18 K CA -1.075 55.021 56.287 -0.319 0.000 0.842 18 K CB 0.994 33.070 32.500 -0.706 0.000 1.392 18 K HN 0.394 nan 8.250 nan 0.000 0.436 19 N N 1.829 120.471 118.700 -0.097 0.000 2.530 19 N HA 0.342 5.088 4.740 0.010 0.000 0.277 19 N C -0.197 175.331 175.510 0.030 0.000 1.168 19 N CA -0.299 52.740 53.050 -0.018 0.000 0.979 19 N CB 0.631 39.137 38.487 0.033 0.000 1.141 19 N HN 0.574 nan 8.380 nan 0.000 0.459 20 I N -1.588 118.980 120.570 -0.004 0.000 2.730 20 I HA 0.458 4.634 4.170 0.010 0.000 0.298 20 I C -0.639 175.496 176.117 0.030 0.000 1.089 20 I CA -0.959 60.354 61.300 0.022 0.000 1.041 20 I CB 1.330 39.275 38.000 -0.092 0.000 1.235 20 I HN 0.239 nan 8.210 nan 0.000 0.423 21 N N 2.975 121.709 118.700 0.056 0.000 2.430 21 N HA 0.507 5.253 4.740 0.010 0.000 0.265 21 N C 0.002 175.588 175.510 0.126 0.000 1.100 21 N CA -0.053 53.032 53.050 0.059 0.000 0.961 21 N CB 1.168 39.648 38.487 -0.013 0.000 1.075 21 N HN 0.829 nan 8.380 nan 0.000 0.478 22 T N -1.372 113.253 114.554 0.119 0.000 2.883 22 T HA 0.601 4.957 4.350 0.010 0.000 0.284 22 T C -0.298 174.521 174.700 0.199 0.000 1.041 22 T CA -0.798 61.401 62.100 0.164 0.000 1.007 22 T CB 1.656 70.677 68.868 0.255 0.000 1.220 22 T HN 0.160 nan 8.240 nan 0.000 0.552 23 T N 1.284 115.994 114.554 0.259 0.000 2.848 23 T HA 0.482 4.838 4.350 0.010 0.000 0.285 23 T C -1.895 173.002 174.700 0.329 0.000 0.995 23 T CA -0.465 61.782 62.100 0.246 0.000 0.970 23 T CB 0.950 69.910 68.868 0.154 0.000 0.976 23 T HN 0.633 nan 8.240 nan 0.000 0.441 24 Y N 2.179 122.549 120.300 0.117 0.000 2.331 24 Y HA 0.615 5.171 4.550 0.010 0.000 0.338 24 Y C -0.079 175.813 175.900 -0.013 0.000 0.992 24 Y CA -0.599 57.459 58.100 -0.070 0.000 1.121 24 Y CB 1.311 39.651 38.460 -0.200 0.000 1.184 24 Y HN 0.579 nan 8.280 nan 0.000 0.469 25 S N 4.738 120.004 115.700 -0.723 0.000 2.417 25 S HA 0.324 4.800 4.470 0.010 0.000 0.189 25 S C 0.121 174.416 174.600 -0.508 0.000 1.005 25 S CA 0.257 58.127 58.200 -0.550 0.000 1.116 25 S CB -0.238 62.891 63.200 -0.118 0.000 1.343 25 S HN 1.036 nan 8.310 nan 0.000 0.406 26 T N 2.032 116.061 114.554 -0.875 0.000 12.278 26 T HA -0.283 4.073 4.350 0.010 0.000 0.418 26 T C 0.123 174.455 174.700 -0.612 0.000 1.446 26 T CA 2.288 64.052 62.100 -0.561 0.000 2.394 26 T CB -1.498 67.224 68.868 -0.243 0.000 2.852 26 T HN 0.676 nan 8.240 nan 0.000 0.835 27 Y N -0.333 119.729 120.300 -0.397 0.000 2.568 27 Y HA 0.598 5.154 4.550 0.010 0.000 0.327 27 Y C 0.015 175.628 175.900 -0.478 0.000 1.163 27 Y CA -1.202 56.656 58.100 -0.402 0.000 1.219 27 Y CB 0.793 38.887 38.460 -0.611 0.000 1.308 27 Y HN 0.198 nan 8.280 nan 0.000 0.503 28 Y N 0.889 121.249 120.300 0.100 0.000 2.350 28 Y HA 0.317 4.873 4.550 0.010 0.000 0.340 28 Y C -0.954 174.976 175.900 0.050 0.000 1.006 28 Y CA -0.621 57.593 58.100 0.189 0.000 1.166 28 Y CB 0.168 38.787 38.460 0.266 0.000 1.168 28 Y HN 0.381 nan 8.280 nan 0.000 0.502 29 Y N 2.275 122.775 120.300 0.334 0.000 2.420 29 Y HA 0.381 4.937 4.550 0.010 0.000 0.334 29 Y C 0.006 175.968 175.900 0.102 0.000 1.094 29 Y CA -1.180 57.052 58.100 0.220 0.000 1.126 29 Y CB 1.159 39.682 38.460 0.105 0.000 1.217 29 Y HN 0.407 nan 8.280 nan 0.000 0.462 30 L N 3.639 124.939 121.223 0.128 0.000 2.382 30 L HA 0.148 4.494 4.340 0.010 0.000 0.259 30 L C -0.242 176.489 176.870 -0.231 0.000 1.291 30 L CA 0.366 54.960 54.840 -0.410 0.000 1.176 30 L CB -0.433 41.182 42.059 -0.740 0.000 1.373 30 L HN 0.560 nan 8.230 nan 0.000 0.426 31 Q N 1.991 121.750 119.800 -0.069 0.000 2.294 31 Q HA 0.169 4.515 4.340 0.010 0.000 0.264 31 Q C -1.350 174.586 176.000 -0.106 0.000 0.992 31 Q CA -0.732 54.951 55.803 -0.199 0.000 0.747 31 Q CB 2.061 30.639 28.738 -0.266 0.000 1.262 31 Q HN 0.298 nan 8.270 nan 0.000 0.452 32 D N 3.126 123.442 120.400 -0.141 0.000 2.380 32 D HA 0.161 4.807 4.640 0.010 0.000 0.230 32 D C -0.064 176.095 176.300 -0.235 0.000 1.154 32 D CA -0.183 53.725 54.000 -0.154 0.000 0.859 32 D CB 0.876 41.504 40.800 -0.286 0.000 1.045 32 D HN 0.547 nan 8.370 nan 0.000 0.495 33 N N 1.957 120.567 118.700 -0.151 0.000 2.336 33 N HA -0.066 4.680 4.740 0.010 0.000 0.189 33 N C 1.288 176.731 175.510 -0.111 0.000 1.113 33 N CA 0.322 53.295 53.050 -0.128 0.000 0.858 33 N CB 0.415 38.865 38.487 -0.062 0.000 0.970 33 N HN 0.541 nan 8.380 nan 0.000 0.471 34 T N -2.162 112.316 114.554 -0.127 0.000 3.113 34 T HA 0.175 4.531 4.350 0.010 0.000 0.256 34 T C 0.770 175.372 174.700 -0.162 0.000 1.131 34 T CA 0.151 62.187 62.100 -0.107 0.000 1.074 34 T CB 0.261 69.080 68.868 -0.081 0.000 0.944 34 T HN -0.027 nan 8.240 nan 0.000 0.516 35 R N 0.628 120.957 120.500 -0.285 0.000 2.451 35 R HA 0.560 4.906 4.340 0.010 0.000 0.307 35 R C 1.004 176.990 176.300 -0.524 0.000 0.965 35 R CA -0.042 55.723 56.100 -0.558 0.000 0.865 35 R CB 1.476 31.194 30.300 -0.970 0.000 1.174 35 R HN 0.345 nan 8.270 nan 0.000 0.455 36 G N 2.738 111.379 108.800 -0.265 0.000 2.596 36 G HA2 -0.371 3.595 3.960 0.010 0.000 0.295 36 G HA3 -0.371 3.595 3.960 0.010 0.000 0.295 36 G C 0.122 174.997 174.900 -0.042 0.000 1.240 36 G CA 0.097 45.157 45.100 -0.067 0.000 0.985 36 G HN 0.624 nan 8.290 nan 0.000 0.555 37 N N 3.073 121.779 118.700 0.011 0.000 2.320 37 N HA 0.447 5.193 4.740 0.010 0.000 0.237 37 N C 0.774 176.392 175.510 0.181 0.000 1.129 37 N CA 1.389 54.484 53.050 0.074 0.000 0.854 37 N CB 0.299 38.833 38.487 0.079 0.000 1.083 37 N HN 1.864 nan 8.380 nan 0.000 0.504 38 G N 0.601 109.430 108.800 0.048 0.000 2.576 38 G HA2 -0.094 3.872 3.960 0.010 0.000 0.686 38 G HA3 -0.094 3.872 3.960 0.010 0.000 0.686 38 G C -1.160 173.736 174.900 -0.008 0.000 1.242 38 G CA -0.936 44.127 45.100 -0.062 0.000 0.819 38 G HN 0.109 nan 8.290 nan 0.000 0.655 39 I N 0.792 121.205 120.570 -0.261 0.000 2.406 39 I HA 0.594 4.770 4.170 0.010 0.000 0.290 39 I C -0.646 175.399 176.117 -0.119 0.000 0.999 39 I CA -0.675 60.585 61.300 -0.066 0.000 1.124 39 I CB 1.468 39.337 38.000 -0.218 0.000 1.289 39 I HN 0.312 nan 8.210 nan 0.000 0.441 40 F N 3.167 123.235 119.950 0.196 0.000 2.493 40 F HA 0.496 5.029 4.527 0.010 0.000 0.329 40 F C 0.218 176.133 175.800 0.192 0.000 1.126 40 F CA -0.655 57.442 58.000 0.162 0.000 0.937 40 F CB 2.208 41.300 39.000 0.153 0.000 1.146 40 F HN 0.215 nan 8.300 nan 0.000 0.442 41 T N 2.655 117.317 114.554 0.179 0.000 2.841 41 T HA 0.567 4.923 4.350 0.010 0.000 0.283 41 T C -1.292 173.460 174.700 0.086 0.000 1.000 41 T CA -0.652 61.565 62.100 0.196 0.000 0.977 41 T CB 0.857 69.776 68.868 0.085 0.000 0.979 41 T HN 0.253 nan 8.240 nan 0.000 0.446 42 Y N 0.785 121.261 120.300 0.293 0.000 2.509 42 Y HA 0.476 5.032 4.550 0.010 0.000 0.341 42 Y C 0.190 176.330 175.900 0.399 0.000 1.038 42 Y CA -1.274 57.012 58.100 0.310 0.000 1.089 42 Y CB 1.253 39.825 38.460 0.187 0.000 1.241 42 Y HN 0.474 nan 8.280 nan 0.000 0.468 43 D N 1.075 121.764 120.400 0.481 0.000 2.317 43 D HA 0.399 5.045 4.640 0.010 0.000 0.234 43 D C 0.191 176.630 176.300 0.231 0.000 1.112 43 D CA -0.040 54.165 54.000 0.342 0.000 0.840 43 D CB 1.601 42.366 40.800 -0.059 0.000 1.078 43 D HN 0.693 nan 8.370 nan 0.000 0.486 44 A N 3.950 126.916 122.820 0.243 0.000 2.251 44 A HA 0.057 4.383 4.320 0.010 0.000 0.209 44 A C 0.897 178.536 177.584 0.091 0.000 1.187 44 A CA 0.060 52.198 52.037 0.169 0.000 0.823 44 A CB -0.317 18.815 19.000 0.220 0.000 0.846 44 A HN 0.748 nan 8.150 nan 0.000 0.486 45 K N -2.157 118.264 120.400 0.035 0.000 3.071 45 K HA -0.288 4.038 4.320 0.010 0.000 0.265 45 K C -0.452 176.079 176.600 -0.116 0.000 1.060 45 K CA 0.712 56.915 56.287 -0.140 0.000 0.767 45 K CB -2.243 30.208 32.500 -0.082 0.000 1.241 45 K HN 0.582 nan 8.250 nan 0.000 0.486 46 Y N -3.357 117.027 120.300 0.140 0.000 4.907 46 Y HA -0.345 4.211 4.550 0.010 0.000 0.246 46 Y C 0.732 176.615 175.900 -0.028 0.000 0.968 46 Y CA 1.456 59.600 58.100 0.073 0.000 1.961 46 Y CB -1.973 36.528 38.460 0.069 0.000 1.487 46 Y HN 0.361 nan 8.280 nan 0.000 0.575 47 R N -0.557 119.975 120.500 0.055 0.000 2.867 47 R HA 0.692 5.038 4.340 0.010 0.000 0.227 47 R C 1.267 177.454 176.300 -0.188 0.000 1.372 47 R CA 0.130 56.202 56.100 -0.046 0.000 1.083 47 R CB 0.556 30.854 30.300 -0.004 0.000 1.596 47 R HN 0.159 nan 8.270 nan 0.000 0.522 48 T N -3.222 111.230 114.554 -0.171 0.000 3.132 48 T HA 0.051 4.407 4.350 0.010 0.000 0.274 48 T C 0.395 175.137 174.700 0.071 0.000 1.011 48 T CA -0.480 61.504 62.100 -0.194 0.000 0.899 48 T CB -0.081 68.637 68.868 -0.250 0.000 1.089 48 T HN 0.648 nan 8.240 nan 0.000 0.543 49 T N 1.542 116.118 114.554 0.036 0.000 2.869 49 T HA 0.694 5.050 4.350 0.010 0.000 0.295 49 T C -0.263 174.467 174.700 0.050 0.000 0.987 49 T CA -0.737 61.389 62.100 0.042 0.000 1.109 49 T CB 0.992 69.869 68.868 0.015 0.000 0.932 49 T HN 0.294 nan 8.240 nan 0.000 0.518 50 L N 4.146 125.377 121.223 0.013 0.000 2.370 50 L HA 0.463 4.809 4.340 0.010 0.000 0.266 50 L C -1.174 175.618 176.870 -0.130 0.000 1.002 50 L CA -2.309 52.501 54.840 -0.051 0.000 0.818 50 L CB 2.573 44.586 42.059 -0.078 0.000 1.325 50 L HN 0.534 nan 8.230 nan 0.000 0.418 51 P HA 0.157 nan 4.420 nan 0.000 0.245 51 P C 0.559 177.792 177.300 -0.113 0.000 1.206 51 P CA 0.652 63.552 63.100 -0.333 0.000 0.781 51 P CB 0.859 31.997 31.700 -0.936 0.000 0.994 52 G N 0.786 109.579 108.800 -0.013 0.000 2.482 52 G HA2 -0.098 3.868 3.960 0.010 0.000 0.214 52 G HA3 -0.098 3.868 3.960 0.010 0.000 0.214 52 G C -0.599 174.429 174.900 0.213 0.000 1.271 52 G CA -0.157 45.006 45.100 0.105 0.000 0.944 52 G HN 0.561 nan 8.290 nan 0.000 0.568 53 S N -0.578 115.267 115.700 0.241 0.000 2.509 53 S HA 0.676 5.152 4.470 0.010 0.000 0.297 53 S C -0.059 174.704 174.600 0.273 0.000 1.118 53 S CA -0.246 58.096 58.200 0.237 0.000 1.074 53 S CB 1.996 65.238 63.200 0.069 0.000 1.038 53 S HN 1.850 nan 8.310 nan 0.000 0.498 54 L N 4.024 125.338 121.223 0.153 0.000 2.540 54 L HA 0.133 4.479 4.340 0.010 0.000 0.276 54 L C 0.140 177.094 176.870 0.139 0.000 1.212 54 L CA -0.009 54.737 54.840 -0.157 0.000 0.893 54 L CB -0.114 41.859 42.059 -0.143 0.000 1.138 54 L HN 0.866 nan 8.230 nan 0.000 0.491 55 W N 7.036 128.321 121.300 -0.025 0.000 2.381 55 W HA 0.401 5.068 4.660 0.011 0.000 0.321 55 W C -0.564 176.005 176.519 0.084 0.000 1.407 55 W CA -0.267 57.111 57.345 0.054 0.000 1.274 55 W CB 0.505 29.974 29.460 0.015 0.000 1.310 55 W HN 0.743 nan 8.180 nan 0.000 0.551 56 A N 5.874 128.631 122.820 -0.104 0.000 2.342 56 A HA 0.440 4.766 4.320 0.010 0.000 0.323 56 A C -1.086 176.400 177.584 -0.163 0.000 1.125 56 A CA -0.547 51.273 52.037 -0.360 0.000 0.785 56 A CB 1.453 19.999 19.000 -0.757 0.000 1.221 56 A HN 0.608 nan 8.150 nan 0.000 0.463 57 D N 1.726 122.161 120.400 0.058 0.000 2.879 57 D HA 0.504 5.150 4.640 0.010 0.000 0.236 57 D C 0.662 177.136 176.300 0.289 0.000 1.171 57 D CA 0.119 54.197 54.000 0.129 0.000 0.868 57 D CB 2.396 43.167 40.800 -0.049 0.000 1.598 57 D HN 0.431 nan 8.370 nan 0.000 0.497 58 A N 2.866 125.828 122.820 0.236 0.000 2.014 58 A HA -0.086 4.240 4.320 0.010 0.000 0.218 58 A C 1.083 178.819 177.584 0.252 0.000 1.163 58 A CA 1.558 53.737 52.037 0.237 0.000 0.652 58 A CB 0.007 19.085 19.000 0.130 0.000 0.808 58 A HN 0.635 nan 8.150 nan 0.000 0.449 59 D N -3.984 116.466 120.400 0.084 0.000 2.527 59 D HA 0.079 4.725 4.640 0.010 0.000 0.224 59 D C 0.334 176.393 176.300 -0.401 0.000 1.217 59 D CA 0.127 54.099 54.000 -0.047 0.000 0.819 59 D CB -0.579 40.187 40.800 -0.058 0.000 1.061 59 D HN 0.105 nan 8.370 nan 0.000 0.515 60 N N 0.191 118.563 118.700 -0.545 0.000 2.850 60 N HA -0.158 4.588 4.740 0.010 0.000 0.249 60 N C -1.156 174.171 175.510 -0.305 0.000 1.060 60 N CA 0.735 53.438 53.050 -0.578 0.000 0.825 60 N CB -0.737 37.122 38.487 -1.046 0.000 1.132 60 N HN 0.317 nan 8.380 nan 0.000 0.564 61 Q N -0.229 119.322 119.800 -0.414 0.000 2.331 61 Q HA 0.424 4.770 4.340 0.010 0.000 0.267 61 Q C -0.512 175.305 176.000 -0.305 0.000 1.006 61 Q CA -0.138 55.608 55.803 -0.096 0.000 0.818 61 Q CB 0.487 29.296 28.738 0.118 0.000 1.276 61 Q HN 0.259 nan 8.270 nan 0.000 0.450 62 F N 1.847 121.724 119.950 -0.122 0.000 2.530 62 F HA 0.331 4.865 4.527 0.010 0.000 0.318 62 F C 0.259 175.860 175.800 -0.332 0.000 1.356 62 F CA -0.305 57.592 58.000 -0.172 0.000 1.135 62 F CB 0.211 39.057 39.000 -0.257 0.000 1.315 62 F HN 0.451 nan 8.300 nan 0.000 0.549 63 F N 0.486 120.497 119.950 0.102 0.000 2.678 63 F HA 0.435 4.967 4.527 0.010 0.000 0.305 63 F C 1.427 177.280 175.800 0.087 0.000 1.090 63 F CA -0.414 57.631 58.000 0.074 0.000 1.272 63 F CB -0.062 38.960 39.000 0.035 0.000 1.060 63 F HN 0.168 nan 8.300 nan 0.000 0.576 64 A N 0.270 123.239 122.820 0.248 0.000 2.351 64 A HA 0.334 4.660 4.320 0.010 0.000 0.257 64 A C 1.604 179.328 177.584 0.233 0.000 1.087 64 A CA 0.372 52.547 52.037 0.230 0.000 0.798 64 A CB 0.240 19.385 19.000 0.242 0.000 1.033 64 A HN 0.344 nan 8.150 nan 0.000 0.488 65 S N 0.899 116.732 115.700 0.222 0.000 2.383 65 S HA -0.262 4.214 4.470 0.010 0.000 0.229 65 S C 1.676 176.453 174.600 0.294 0.000 1.030 65 S CA 1.918 60.248 58.200 0.216 0.000 1.002 65 S CB -0.746 62.571 63.200 0.194 0.000 0.829 65 S HN 0.835 nan 8.310 nan 0.000 0.467 66 Y N 2.643 123.087 120.300 0.239 0.000 2.421 66 Y HA -0.041 4.515 4.550 0.010 0.000 0.292 66 Y C 1.436 177.643 175.900 0.512 0.000 1.136 66 Y CA 1.561 59.870 58.100 0.348 0.000 1.255 66 Y CB -0.297 38.296 38.460 0.221 0.000 0.991 66 Y HN 0.258 nan 8.280 nan 0.000 0.552 67 D N -0.473 120.182 120.400 0.425 0.000 2.277 67 D HA -0.038 4.608 4.640 0.010 0.000 0.208 67 D C 2.218 178.464 176.300 -0.090 0.000 0.962 67 D CA 0.986 55.137 54.000 0.252 0.000 0.865 67 D CB -0.339 40.637 40.800 0.294 0.000 0.939 67 D HN 0.437 nan 8.370 nan 0.000 0.510 68 A N 1.777 124.581 122.820 -0.027 0.000 1.902 68 A HA -0.103 4.223 4.320 0.010 0.000 0.217 68 A C -0.213 177.239 177.584 -0.221 0.000 1.181 68 A CA 1.178 53.143 52.037 -0.120 0.000 0.623 68 A CB -1.418 17.560 19.000 -0.036 0.000 0.818 68 A HN 0.174 nan 8.150 nan 0.000 0.443 69 P HA -0.092 nan 4.420 nan 0.000 0.218 69 P C 1.606 178.654 177.300 -0.421 0.000 1.148 69 P CA 1.775 64.680 63.100 -0.324 0.000 0.822 69 P CB -0.061 31.386 31.700 -0.422 0.000 0.784 70 A N -0.659 121.814 122.820 -0.579 0.000 1.897 70 A HA -0.112 4.214 4.320 0.010 0.000 0.215 70 A C 2.312 179.538 177.584 -0.595 0.000 1.181 70 A CA 1.415 53.016 52.037 -0.727 0.000 0.620 70 A CB -1.632 16.422 19.000 -1.577 0.000 0.821 70 A HN -0.006 nan 8.150 nan 0.000 0.443 71 V N 0.799 120.367 119.914 -0.578 0.000 2.282 71 V HA -0.293 3.833 4.120 0.010 0.000 0.249 71 V C 2.187 178.050 176.094 -0.385 0.000 1.057 71 V CA 2.531 64.537 62.300 -0.490 0.000 1.032 71 V CB -0.739 30.824 31.823 -0.434 0.000 0.645 71 V HN 0.505 nan 8.190 nan 0.000 0.447 72 D N -0.239 119.928 120.400 -0.389 0.000 2.162 72 D HA -0.015 4.631 4.640 0.010 0.000 0.203 72 D C 2.217 178.322 176.300 -0.324 0.000 0.967 72 D CA 1.393 55.115 54.000 -0.464 0.000 0.840 72 D CB -0.323 40.291 40.800 -0.310 0.000 0.972 72 D HN 0.414 nan 8.370 nan 0.000 0.482 73 A N 0.277 122.925 122.820 -0.287 0.000 1.908 73 A HA -0.251 4.074 4.320 0.010 0.000 0.218 73 A C 2.052 179.609 177.584 -0.045 0.000 1.181 73 A CA 1.891 53.791 52.037 -0.227 0.000 0.627 73 A CB -0.789 18.062 19.000 -0.248 0.000 0.818 73 A HN 0.280 nan 8.150 nan 0.000 0.445 74 H N -2.620 116.330 119.070 -0.200 0.000 2.333 74 H HA -0.097 4.466 4.556 0.011 0.000 0.302 74 H C 1.839 177.095 175.328 -0.119 0.000 1.075 74 H CA 1.983 57.939 56.048 -0.153 0.000 1.348 74 H CB -0.383 29.224 29.762 -0.258 0.000 1.393 74 H HN 0.555 nan 8.280 nan 0.000 0.509 75 Y N -0.444 119.700 120.300 -0.260 0.000 2.200 75 Y HA -0.244 4.312 4.550 0.010 0.000 0.290 75 Y C 1.547 177.340 175.900 -0.179 0.000 1.137 75 Y CA 1.552 59.470 58.100 -0.302 0.000 1.163 75 Y CB -0.371 37.830 38.460 -0.431 0.000 0.988 75 Y HN 0.212 nan 8.280 nan 0.000 0.518 76 Y N -0.352 119.995 120.300 0.078 0.000 2.373 76 Y HA -0.019 4.536 4.550 0.010 0.000 0.293 76 Y C 2.541 178.449 175.900 0.012 0.000 1.129 76 Y CA 0.381 58.505 58.100 0.041 0.000 1.226 76 Y CB -1.319 37.176 38.460 0.060 0.000 1.000 76 Y HN 0.246 nan 8.280 nan 0.000 0.549 77 A N 0.224 123.125 122.820 0.135 0.000 1.902 77 A HA -0.115 4.211 4.320 0.010 0.000 0.217 77 A C 2.663 180.289 177.584 0.070 0.000 1.181 77 A CA 1.796 53.908 52.037 0.125 0.000 0.623 77 A CB -1.378 17.684 19.000 0.104 0.000 0.818 77 A HN 0.443 nan 8.150 nan 0.000 0.443 78 G N -0.483 108.260 108.800 -0.095 0.000 2.421 78 G HA2 -0.131 3.835 3.960 0.010 0.000 0.216 78 G HA3 -0.131 3.835 3.960 0.010 0.000 0.216 78 G C 1.513 176.409 174.900 -0.007 0.000 1.171 78 G CA 1.275 46.295 45.100 -0.134 0.000 0.775 78 G HN 0.328 nan 8.290 nan 0.000 0.543 79 V N 1.059 120.945 119.914 -0.048 0.000 2.332 79 V HA -0.195 3.930 4.120 0.010 0.000 0.248 79 V C 3.148 179.370 176.094 0.212 0.000 1.055 79 V CA 2.373 64.738 62.300 0.109 0.000 1.038 79 V CB -0.957 30.961 31.823 0.158 0.000 0.651 79 V HN 0.398 nan 8.190 nan 0.000 0.450 80 T N -1.140 113.534 114.554 0.200 0.000 2.821 80 T HA -0.195 4.161 4.350 0.010 0.000 0.267 80 T C 1.702 176.581 174.700 0.298 0.000 1.046 80 T CA 1.745 63.981 62.100 0.227 0.000 1.139 80 T CB -0.379 68.636 68.868 0.244 0.000 0.871 80 T HN 0.561 nan 8.240 nan 0.000 0.454 81 Y N 2.580 122.976 120.300 0.161 0.000 2.081 81 Y HA -0.271 4.286 4.550 0.011 0.000 0.280 81 Y C 2.064 178.015 175.900 0.085 0.000 1.163 81 Y CA 1.868 60.042 58.100 0.124 0.000 1.135 81 Y CB -0.413 38.075 38.460 0.048 0.000 0.970 81 Y HN 0.128 nan 8.280 nan 0.000 0.498 82 D N -1.045 119.485 120.400 0.216 0.000 2.149 82 D HA -0.235 4.411 4.640 0.010 0.000 0.198 82 D C 1.899 178.113 176.300 -0.142 0.000 0.990 82 D CA 1.674 55.741 54.000 0.111 0.000 0.839 82 D CB -0.844 40.110 40.800 0.256 0.000 0.948 82 D HN 0.548 nan 8.370 nan 0.000 0.460 83 Y N 0.318 120.369 120.300 -0.415 0.000 2.097 83 Y HA -0.311 4.245 4.550 0.010 0.000 0.282 83 Y C 2.146 177.695 175.900 -0.585 0.000 1.152 83 Y CA 1.655 59.222 58.100 -0.888 0.000 1.136 83 Y CB -0.733 37.234 38.460 -0.821 0.000 0.975 83 Y HN -0.009 nan 8.280 nan 0.000 0.498 84 Y N 0.523 120.628 120.300 -0.324 0.000 2.224 84 Y HA -0.232 4.325 4.550 0.011 0.000 0.289 84 Y C 2.699 178.307 175.900 -0.488 0.000 1.146 84 Y CA 1.977 59.834 58.100 -0.406 0.000 1.182 84 Y CB -0.307 38.014 38.460 -0.232 0.000 0.983 84 Y HN 0.134 nan 8.280 nan 0.000 0.524 85 K N 0.171 120.357 120.400 -0.357 0.000 2.001 85 K HA -0.165 4.161 4.320 0.010 0.000 0.208 85 K C 1.637 178.061 176.600 -0.293 0.000 1.048 85 K CA 1.722 57.803 56.287 -0.344 0.000 0.932 85 K CB -0.061 32.203 32.500 -0.394 0.000 0.715 85 K HN 0.182 nan 8.250 nan 0.000 0.437 86 N N 0.047 118.562 118.700 -0.308 0.000 2.300 86 N HA -0.080 4.666 4.740 0.010 0.000 0.179 86 N C 1.653 176.943 175.510 -0.366 0.000 1.016 86 N CA 0.951 53.854 53.050 -0.245 0.000 0.876 86 N CB 0.178 38.591 38.487 -0.123 0.000 0.979 86 N HN 0.042 nan 8.380 nan 0.000 0.432 87 V N -0.014 119.507 119.914 -0.654 0.000 2.795 87 V HA 0.002 4.128 4.120 0.010 0.000 0.243 87 V C 1.068 176.584 176.094 -0.964 0.000 1.069 87 V CA 0.985 62.761 62.300 -0.874 0.000 1.089 87 V CB -0.141 30.875 31.823 -1.345 0.000 0.756 87 V HN 0.336 nan 8.190 nan 0.000 0.471 88 H N -0.817 117.883 119.070 -0.616 0.000 2.893 88 H HA 0.268 4.830 4.556 0.011 0.000 0.270 88 H C 0.830 175.899 175.328 -0.431 0.000 1.095 88 H CA 0.105 55.759 56.048 -0.657 0.000 1.186 88 H CB 0.177 29.192 29.762 -1.245 0.000 1.562 88 H HN 0.404 nan 8.280 nan 0.000 0.536 89 N N 1.582 120.132 118.700 -0.250 0.000 2.721 89 N HA -0.221 4.525 4.740 0.010 0.000 0.249 89 N C -0.221 175.215 175.510 -0.125 0.000 1.072 89 N CA 0.327 53.281 53.050 -0.160 0.000 0.710 89 N CB -0.840 37.584 38.487 -0.105 0.000 0.993 89 N HN 0.413 nan 8.380 nan 0.000 0.547 90 R N 0.637 121.046 120.500 -0.152 0.000 2.387 90 R HA 0.447 4.793 4.340 0.010 0.000 0.314 90 R C -0.512 175.665 176.300 -0.204 0.000 0.958 90 R CA -0.686 55.346 56.100 -0.114 0.000 0.846 90 R CB 0.624 30.895 30.300 -0.048 0.000 1.147 90 R HN 0.214 nan 8.270 nan 0.000 0.447 91 L N 4.403 125.519 121.223 -0.178 0.000 2.259 91 L HA 0.252 4.598 4.340 0.010 0.000 0.288 91 L C 0.533 177.297 176.870 -0.176 0.000 1.051 91 L CA -0.135 54.591 54.840 -0.191 0.000 0.824 91 L CB 1.053 43.066 42.059 -0.076 0.000 1.206 91 L HN 0.972 nan 8.230 nan 0.000 0.429 92 S N 1.990 117.568 115.700 -0.203 0.000 3.238 92 S HA -0.308 4.168 4.470 0.010 0.000 0.635 92 S C 0.910 175.344 174.600 -0.276 0.000 2.771 92 S CA 1.334 59.471 58.200 -0.106 0.000 2.973 92 S CB -0.385 62.770 63.200 -0.075 0.000 0.332 92 S HN 0.723 nan 8.310 nan 0.000 1.788 93 Y N 0.789 120.936 120.300 -0.254 0.000 2.439 93 Y HA 0.202 4.758 4.550 0.009 0.000 0.292 93 Y C 1.810 177.421 175.900 -0.483 0.000 1.130 93 Y CA 1.151 59.009 58.100 -0.403 0.000 1.254 93 Y CB -0.498 37.717 38.460 -0.408 0.000 1.000 93 Y HN 0.595 nan 8.280 nan 0.000 0.554 94 D N -0.575 119.336 120.400 -0.816 0.000 2.349 94 D HA 0.160 4.806 4.640 0.010 0.000 0.214 94 D C 1.799 177.888 176.300 -0.351 0.000 1.063 94 D CA 0.439 53.978 54.000 -0.768 0.000 0.847 94 D CB -0.004 40.174 40.800 -1.035 0.000 0.933 94 D HN 0.505 nan 8.370 nan 0.000 0.513 95 G N 1.060 109.689 108.800 -0.285 0.000 2.184 95 G HA2 -0.348 3.618 3.960 0.010 0.000 0.264 95 G HA3 -0.348 3.618 3.960 0.010 0.000 0.264 95 G C 0.577 175.394 174.900 -0.139 0.000 0.975 95 G CA 0.362 45.364 45.100 -0.164 0.000 0.642 95 G HN 0.528 nan 8.290 nan 0.000 0.536 96 N N 0.409 119.001 118.700 -0.180 0.000 2.466 96 N HA 0.184 4.930 4.740 0.010 0.000 0.272 96 N C 0.456 175.897 175.510 -0.115 0.000 1.455 96 N CA 0.310 53.289 53.050 -0.118 0.000 0.875 96 N CB -0.579 37.849 38.487 -0.097 0.000 1.372 96 N HN 0.419 nan 8.380 nan 0.000 0.492 97 N N -0.328 118.304 118.700 -0.115 0.000 2.747 97 N HA -0.209 4.537 4.740 0.010 0.000 0.249 97 N C -0.579 174.874 175.510 -0.095 0.000 1.107 97 N CA 0.397 53.427 53.050 -0.033 0.000 0.707 97 N CB -0.728 37.778 38.487 0.031 0.000 1.054 97 N HN 0.415 nan 8.380 nan 0.000 0.555 98 A N 0.395 123.050 122.820 -0.276 0.000 2.565 98 A HA 0.461 4.787 4.320 0.010 0.000 0.237 98 A C 1.054 178.583 177.584 -0.092 0.000 1.053 98 A CA 0.521 52.390 52.037 -0.280 0.000 0.755 98 A CB 0.263 18.858 19.000 -0.675 0.000 0.980 98 A HN 0.553 nan 8.150 nan 0.000 0.506 99 A N 2.338 125.200 122.820 0.069 0.000 2.540 99 A HA 0.419 4.745 4.320 0.010 0.000 0.239 99 A C 0.149 177.955 177.584 0.371 0.000 1.061 99 A CA 0.243 52.425 52.037 0.240 0.000 0.758 99 A CB -0.271 18.840 19.000 0.185 0.000 0.991 99 A HN 0.740 nan 8.150 nan 0.000 0.502 100 I N 2.870 123.706 120.570 0.442 0.000 2.339 100 I HA 0.338 4.514 4.170 0.010 0.000 0.290 100 I C 0.389 176.792 176.117 0.476 0.000 0.994 100 I CA -0.080 61.520 61.300 0.500 0.000 1.191 100 I CB 1.154 39.397 38.000 0.404 0.000 1.343 100 I HN 0.675 nan 8.210 nan 0.000 0.458 101 R N 4.339 125.083 120.500 0.408 0.000 2.599 101 R HA 0.698 5.044 4.340 0.010 0.000 0.295 101 R C -1.099 175.381 176.300 0.300 0.000 0.963 101 R CA -0.720 55.619 56.100 0.397 0.000 0.883 101 R CB 2.355 32.789 30.300 0.223 0.000 1.171 101 R HN 0.504 nan 8.270 nan 0.000 0.450 102 S N 0.598 116.529 115.700 0.385 0.000 2.536 102 S HA 0.457 4.933 4.470 0.010 0.000 0.287 102 S C -0.890 173.911 174.600 0.336 0.000 1.101 102 S CA -0.737 57.649 58.200 0.310 0.000 0.950 102 S CB 2.199 65.638 63.200 0.399 0.000 1.056 102 S HN 0.471 nan 8.310 nan 0.000 0.481 103 S N 1.694 117.503 115.700 0.182 0.000 2.482 103 S HA 0.766 5.242 4.470 0.010 0.000 0.303 103 S C 0.003 174.741 174.600 0.230 0.000 1.091 103 S CA -0.758 57.575 58.200 0.222 0.000 1.057 103 S CB 1.448 64.704 63.200 0.093 0.000 1.031 103 S HN 0.698 nan 8.310 nan 0.000 0.485 104 V N -0.111 119.947 119.914 0.240 0.000 3.204 104 V HA 0.652 4.778 4.120 0.010 0.000 0.316 104 V C 0.003 176.189 176.094 0.154 0.000 1.160 104 V CA -0.823 61.554 62.300 0.129 0.000 1.044 104 V CB 0.663 32.422 31.823 -0.106 0.000 1.136 104 V HN 0.987 nan 8.190 nan 0.000 0.455 105 H N -1.523 117.649 119.070 0.171 0.000 2.713 105 H HA -0.221 4.341 4.556 0.010 0.000 0.311 105 H C -0.451 175.009 175.328 0.221 0.000 1.175 105 H CA 1.237 57.381 56.048 0.159 0.000 1.143 105 H CB -1.660 28.052 29.762 -0.084 0.000 1.434 105 H HN 0.906 nan 8.280 nan 0.000 0.418 106 Y N 1.148 121.545 120.300 0.161 0.000 2.465 106 Y HA 0.296 4.853 4.550 0.010 0.000 0.331 106 Y C 1.157 177.093 175.900 0.060 0.000 1.102 106 Y CA 1.228 59.358 58.100 0.049 0.000 1.358 106 Y CB 0.609 39.005 38.460 -0.107 0.000 1.213 106 Y HN 0.523 nan 8.280 nan 0.000 0.525 107 S N 3.396 118.835 115.700 -0.435 0.000 3.443 107 S HA -0.263 4.213 4.470 0.010 0.000 0.635 107 S C -0.950 173.696 174.600 0.077 0.000 2.555 107 S CA 0.820 58.831 58.200 -0.315 0.000 2.778 107 S CB -0.633 62.244 63.200 -0.539 0.000 0.331 107 S HN 0.877 nan 8.310 nan 0.000 1.765 108 Q N 0.225 120.082 119.800 0.096 0.000 2.330 108 Q HA 0.511 4.857 4.340 0.010 0.000 0.269 108 Q C 0.628 176.719 176.000 0.152 0.000 1.022 108 Q CA -0.049 55.810 55.803 0.094 0.000 0.796 108 Q CB 1.539 30.281 28.738 0.007 0.000 1.271 108 Q HN 1.741 nan 8.270 nan 0.000 0.450 109 G N 1.949 110.840 108.800 0.152 0.000 2.225 109 G HA2 -0.341 3.625 3.960 0.010 0.000 0.267 109 G HA3 -0.341 3.625 3.960 0.010 0.000 0.267 109 G C -0.578 174.452 174.900 0.217 0.000 1.024 109 G CA 0.301 45.495 45.100 0.156 0.000 0.784 109 G HN 0.643 nan 8.290 nan 0.000 0.507 110 Y N 1.202 121.592 120.300 0.151 0.000 2.452 110 Y HA 0.447 5.003 4.550 0.010 0.000 0.348 110 Y C 0.610 176.600 175.900 0.150 0.000 0.985 110 Y CA -0.939 57.264 58.100 0.173 0.000 1.214 110 Y CB 0.552 39.162 38.460 0.249 0.000 1.136 110 Y HN 0.115 nan 8.280 nan 0.000 0.523 111 N N 6.008 124.594 118.700 -0.191 0.000 3.250 111 N HA 0.081 4.827 4.740 0.010 0.000 0.307 111 N C -0.897 174.399 175.510 -0.358 0.000 1.355 111 N CA 0.142 53.133 53.050 -0.099 0.000 1.192 111 N CB -0.463 38.123 38.487 0.167 0.000 1.478 111 N HN 0.648 nan 8.380 nan 0.000 0.543 112 N N -0.283 118.225 118.700 -0.321 0.000 3.261 112 N HA 0.579 5.325 4.740 0.010 0.000 0.248 112 N C -1.886 173.697 175.510 0.121 0.000 1.498 112 N CA -0.395 52.536 53.050 -0.198 0.000 0.884 112 N CB 1.474 39.859 38.487 -0.171 0.000 1.428 112 N HN 0.097 nan 8.380 nan 0.000 0.517 113 A N 0.130 123.030 122.820 0.134 0.000 2.587 113 A HA 0.847 5.173 4.320 0.010 0.000 0.293 113 A C -1.743 175.952 177.584 0.185 0.000 1.087 113 A CA -0.493 51.583 52.037 0.066 0.000 0.692 113 A CB 0.922 19.899 19.000 -0.038 0.000 1.291 113 A HN 0.696 nan 8.150 nan 0.000 0.407 114 F N -2.156 117.696 119.950 -0.162 0.000 2.773 114 F HA 0.713 5.246 4.527 0.010 0.000 0.314 114 F C -1.410 174.352 175.800 -0.064 0.000 1.160 114 F CA -1.391 56.572 58.000 -0.062 0.000 0.920 114 F CB 1.028 39.978 39.000 -0.083 0.000 1.323 114 F HN 0.801 nan 8.300 nan 0.000 0.457 115 W N 4.693 125.989 121.300 -0.006 0.000 2.376 115 W HA 0.322 4.989 4.660 0.012 0.000 0.312 115 W C -0.519 176.001 176.519 0.003 0.000 1.060 115 W CA -0.646 56.639 57.345 -0.100 0.000 1.221 115 W CB 1.786 31.210 29.460 -0.061 0.000 1.281 115 W HN 0.832 nan 8.180 nan 0.000 0.456 116 N N 4.108 122.463 118.700 -0.575 0.000 2.313 116 N HA 0.127 4.873 4.740 0.010 0.000 0.207 116 N C 1.059 176.298 175.510 -0.453 0.000 1.141 116 N CA 0.598 53.480 53.050 -0.281 0.000 0.830 116 N CB 0.272 38.664 38.487 -0.158 0.000 1.008 116 N HN 0.785 nan 8.380 nan 0.000 0.481 117 G N -1.180 107.133 108.800 -0.812 0.000 2.254 117 G HA2 -0.252 3.714 3.960 0.010 0.000 0.225 117 G HA3 -0.252 3.714 3.960 0.010 0.000 0.225 117 G C 0.727 175.353 174.900 -0.458 0.000 1.003 117 G CA 0.316 45.207 45.100 -0.348 0.000 0.622 117 G HN 0.434 nan 8.290 nan 0.000 0.507 118 S N -0.497 114.593 115.700 -1.016 0.000 2.648 118 S HA 0.351 4.826 4.470 0.010 0.000 0.270 118 S C 0.225 174.223 174.600 -1.003 0.000 1.080 118 S CA 0.906 58.700 58.200 -0.677 0.000 1.159 118 S CB 0.902 63.899 63.200 -0.338 0.000 1.091 118 S HN 1.226 nan 8.310 nan 0.000 0.605 119 Q N 0.001 118.894 119.800 -1.510 0.000 2.575 119 Q HA 0.633 4.979 4.340 0.010 0.000 0.290 119 Q C -1.564 174.016 176.000 -0.699 0.000 0.963 119 Q CA -0.921 54.370 55.803 -0.853 0.000 0.783 119 Q CB 0.924 29.397 28.738 -0.442 0.000 1.467 119 Q HN 0.076 nan 8.270 nan 0.000 0.402 120 M N 1.243 120.742 119.600 -0.168 0.000 2.274 120 M HA 0.598 5.084 4.480 0.010 0.000 0.344 120 M C -0.977 175.017 176.300 -0.510 0.000 1.161 120 M CA -0.831 54.338 55.300 -0.218 0.000 1.126 120 M CB 1.772 34.378 32.600 0.009 0.000 1.522 120 M HN 0.482 nan 8.290 nan 0.000 0.461 121 V N 2.776 122.132 119.914 -0.930 0.000 2.623 121 V HA 0.450 4.576 4.120 0.010 0.000 0.304 121 V C -1.579 173.941 176.094 -0.956 0.000 1.054 121 V CA -0.788 60.906 62.300 -1.009 0.000 0.882 121 V CB 1.655 32.412 31.823 -1.778 0.000 1.002 121 V HN 0.653 nan 8.190 nan 0.000 0.424 122 Y N 1.907 122.077 120.300 -0.217 0.000 2.361 122 Y HA 0.727 5.282 4.550 0.009 0.000 0.337 122 Y C 0.823 176.784 175.900 0.102 0.000 0.965 122 Y CA -0.474 57.599 58.100 -0.045 0.000 1.091 122 Y CB 2.247 40.691 38.460 -0.027 0.000 1.182 122 Y HN 0.765 nan 8.280 nan 0.000 0.450 123 G N 0.986 110.020 108.800 0.390 0.000 2.599 123 G HA2 0.125 4.091 3.960 0.010 0.000 0.264 123 G HA3 0.125 4.091 3.960 0.010 0.000 0.264 123 G C 0.072 175.159 174.900 0.312 0.000 1.200 123 G CA -0.453 44.935 45.100 0.480 0.000 0.896 123 G HN 0.680 nan 8.290 nan 0.000 0.536 124 D N -0.301 120.292 120.400 0.322 0.000 2.349 124 D HA 0.223 4.869 4.640 0.010 0.000 0.215 124 D C 1.615 178.054 176.300 0.233 0.000 1.016 124 D CA 1.249 55.404 54.000 0.257 0.000 0.870 124 D CB 0.197 41.197 40.800 0.334 0.000 0.917 124 D HN 0.909 nan 8.370 nan 0.000 0.524 125 G N 2.078 111.024 108.800 0.244 0.000 2.814 125 G HA2 -0.216 3.750 3.960 0.010 0.000 0.677 125 G HA3 -0.216 3.750 3.960 0.010 0.000 0.677 125 G C 0.047 175.069 174.900 0.204 0.000 1.429 125 G CA 0.019 45.271 45.100 0.252 0.000 0.868 125 G HN 0.196 nan 8.290 nan 0.000 0.553 126 D N -0.690 119.817 120.400 0.179 0.000 2.363 126 D HA 0.412 5.058 4.640 0.010 0.000 0.214 126 D C 1.824 178.175 176.300 0.085 0.000 1.093 126 D CA 1.026 55.095 54.000 0.115 0.000 0.837 126 D CB -0.073 40.782 40.800 0.090 0.000 0.948 126 D HN 2.179 nan 8.370 nan 0.000 0.507 127 G N 0.060 108.920 108.800 0.099 0.000 2.234 127 G HA2 -0.354 3.612 3.960 0.010 0.000 0.260 127 G HA3 -0.354 3.612 3.960 0.010 0.000 0.260 127 G C 1.137 176.049 174.900 0.020 0.000 0.987 127 G CA 0.610 45.750 45.100 0.066 0.000 0.625 127 G HN 0.374 nan 8.290 nan 0.000 0.532 128 Q N -1.047 118.755 119.800 0.003 0.000 2.548 128 Q HA 0.147 4.493 4.340 0.010 0.000 0.230 128 Q C 2.448 178.361 176.000 -0.146 0.000 0.899 128 Q CA 1.484 57.252 55.803 -0.059 0.000 0.936 128 Q CB -0.470 28.242 28.738 -0.043 0.000 1.114 128 Q HN 0.410 nan 8.270 nan 0.000 0.606 129 T N 0.533 115.013 114.554 -0.123 0.000 2.896 129 T HA 0.118 4.473 4.350 0.010 0.000 0.263 129 T C -0.005 174.403 174.700 -0.487 0.000 1.050 129 T CA 0.942 62.856 62.100 -0.310 0.000 1.140 129 T CB 0.057 68.855 68.868 -0.117 0.000 0.877 129 T HN -0.058 nan 8.240 nan 0.000 0.457 130 F N -0.096 119.850 119.950 -0.006 0.000 2.613 130 F HA 0.551 5.084 4.527 0.009 0.000 0.310 130 F C -0.176 175.652 175.800 0.047 0.000 1.085 130 F CA -1.929 56.100 58.000 0.048 0.000 0.945 130 F CB 1.457 40.517 39.000 0.100 0.000 1.298 130 F HN -0.055 nan 8.300 nan 0.000 0.455 131 I N -0.435 120.304 120.570 0.282 0.000 3.062 131 I HA 0.660 4.836 4.170 0.010 0.000 0.318 131 I C -2.675 173.565 176.117 0.206 0.000 1.026 131 I CA -2.803 58.615 61.300 0.196 0.000 1.096 131 I CB 1.162 39.239 38.000 0.128 0.000 1.348 131 I HN 0.238 nan 8.210 nan 0.000 0.543 132 P HA 0.020 nan 4.420 nan 0.000 0.261 132 P C 0.166 177.514 177.300 0.081 0.000 1.183 132 P CA 0.260 63.422 63.100 0.104 0.000 0.761 132 P CB 0.429 32.152 31.700 0.037 0.000 0.785 133 L N 3.209 124.486 121.223 0.091 0.000 2.376 133 L HA -0.125 4.220 4.340 0.010 0.000 0.219 133 L C 2.109 179.003 176.870 0.040 0.000 1.133 133 L CA 1.594 56.485 54.840 0.085 0.000 0.816 133 L CB -0.924 41.164 42.059 0.049 0.000 0.933 133 L HN 0.359 nan 8.230 nan 0.000 0.449 134 S N -1.252 114.351 115.700 -0.162 0.000 2.547 134 S HA -0.047 4.429 4.470 0.010 0.000 0.235 134 S C 1.975 176.542 174.600 -0.055 0.000 0.980 134 S CA 0.586 58.543 58.200 -0.406 0.000 0.941 134 S CB -0.756 61.975 63.200 -0.781 0.000 0.763 134 S HN 0.396 nan 8.310 nan 0.000 0.532 135 G N 1.016 109.827 108.800 0.017 0.000 2.679 135 G HA2 0.343 4.309 3.960 0.010 0.000 0.212 135 G HA3 0.343 4.309 3.960 0.010 0.000 0.212 135 G C 0.505 175.484 174.900 0.131 0.000 1.137 135 G CA 0.145 45.316 45.100 0.117 0.000 0.787 135 G HN 0.692 nan 8.290 nan 0.000 0.534 136 G N 0.033 108.861 108.800 0.046 0.000 2.347 136 G HA2 0.406 4.372 3.960 0.010 0.000 0.314 136 G HA3 0.406 4.372 3.960 0.010 0.000 0.314 136 G C 0.578 175.343 174.900 -0.224 0.000 1.126 136 G CA -0.598 44.464 45.100 -0.063 0.000 0.929 136 G HN 0.023 nan 8.290 nan 0.000 0.441 137 I N 2.242 122.484 120.570 -0.547 0.000 2.286 137 I HA -0.141 4.035 4.170 0.010 0.000 0.248 137 I C 2.257 178.225 176.117 -0.248 0.000 1.115 137 I CA 1.817 62.710 61.300 -0.678 0.000 1.392 137 I CB 0.014 37.538 38.000 -0.793 0.000 1.065 137 I HN 0.602 nan 8.210 nan 0.000 0.418 138 D N -0.372 119.926 120.400 -0.169 0.000 2.178 138 D HA -0.143 4.503 4.640 0.010 0.000 0.202 138 D C 2.005 178.327 176.300 0.036 0.000 0.974 138 D CA 1.413 55.374 54.000 -0.064 0.000 0.841 138 D CB -1.060 39.700 40.800 -0.065 0.000 0.953 138 D HN 0.294 nan 8.370 nan 0.000 0.478 139 V N 0.632 120.566 119.914 0.035 0.000 2.270 139 V HA -0.204 3.922 4.120 0.010 0.000 0.245 139 V C 2.814 179.050 176.094 0.237 0.000 1.043 139 V CA 1.316 63.683 62.300 0.112 0.000 1.014 139 V CB -0.510 31.383 31.823 0.117 0.000 0.645 139 V HN 0.139 nan 8.190 nan 0.000 0.447 140 V N 0.520 120.561 119.914 0.212 0.000 2.287 140 V HA -0.267 3.859 4.120 0.010 0.000 0.248 140 V C 2.703 178.949 176.094 0.253 0.000 1.053 140 V CA 2.201 64.687 62.300 0.310 0.000 1.027 140 V CB -1.155 30.813 31.823 0.242 0.000 0.646 140 V HN 0.560 nan 8.190 nan 0.000 0.447 141 A N -0.929 121.987 122.820 0.161 0.000 1.968 141 A HA -0.241 4.085 4.320 0.010 0.000 0.217 141 A C 2.058 179.744 177.584 0.171 0.000 1.169 141 A CA 1.855 53.983 52.037 0.151 0.000 0.638 141 A CB -0.831 18.200 19.000 0.052 0.000 0.812 141 A HN 0.777 nan 8.150 nan 0.000 0.446 142 H N -0.157 118.953 119.070 0.067 0.000 2.319 142 H HA -0.138 4.424 4.556 0.010 0.000 0.299 142 H C 1.953 177.277 175.328 -0.006 0.000 1.092 142 H CA 1.950 58.011 56.048 0.021 0.000 1.302 142 H CB 0.161 29.954 29.762 0.052 0.000 1.373 142 H HN 0.375 nan 8.280 nan 0.000 0.497 143 E N 0.360 120.757 120.200 0.328 0.000 2.047 143 E HA -0.134 4.222 4.350 0.010 0.000 0.191 143 E C 2.354 179.021 176.600 0.111 0.000 0.987 143 E CA 0.642 57.222 56.400 0.300 0.000 0.799 143 E CB -0.565 29.284 29.700 0.247 0.000 0.752 143 E HN 0.400 nan 8.360 nan 0.000 0.449 144 L N 1.302 122.581 121.223 0.093 0.000 2.131 144 L HA -0.097 4.249 4.340 0.010 0.000 0.210 144 L C 2.068 178.826 176.870 -0.187 0.000 1.092 144 L CA 1.711 56.521 54.840 -0.050 0.000 0.759 144 L CB -0.853 41.265 42.059 0.099 0.000 0.903 144 L HN 0.048 nan 8.230 nan 0.000 0.435 145 T N -1.632 112.879 114.554 -0.071 0.000 2.881 145 T HA -0.159 4.197 4.350 0.010 0.000 0.270 145 T C 1.707 176.266 174.700 -0.235 0.000 1.068 145 T CA 1.134 63.168 62.100 -0.111 0.000 1.131 145 T CB -0.385 68.498 68.868 0.025 0.000 0.871 145 T HN 0.419 nan 8.240 nan 0.000 0.479 146 H N 1.067 119.997 119.070 -0.232 0.000 2.387 146 H HA 0.077 4.640 4.556 0.011 0.000 0.299 146 H C 2.548 177.538 175.328 -0.564 0.000 1.099 146 H CA 1.314 57.191 56.048 -0.285 0.000 1.315 146 H CB -0.501 29.159 29.762 -0.171 0.000 1.380 146 H HN 0.415 nan 8.280 nan 0.000 0.513 147 A N 0.456 122.729 122.820 -0.912 0.000 1.898 147 A HA -0.094 4.232 4.320 0.010 0.000 0.216 147 A C 2.853 180.218 177.584 -0.365 0.000 1.181 147 A CA 1.426 52.728 52.037 -1.225 0.000 0.620 147 A CB -0.776 16.886 19.000 -2.230 0.000 0.819 147 A HN 0.211 nan 8.150 nan 0.000 0.442 148 V N -0.245 119.480 119.914 -0.316 0.000 2.287 148 V HA -0.252 3.873 4.120 0.010 0.000 0.248 148 V C 2.748 178.792 176.094 -0.083 0.000 1.053 148 V CA 2.546 64.730 62.300 -0.193 0.000 1.027 148 V CB -1.345 30.256 31.823 -0.370 0.000 0.646 148 V HN 0.594 nan 8.190 nan 0.000 0.447 149 T N -0.349 114.153 114.554 -0.087 0.000 2.720 149 T HA -0.213 4.143 4.350 0.010 0.000 0.268 149 T C 1.638 176.341 174.700 0.006 0.000 1.037 149 T CA 1.816 63.908 62.100 -0.014 0.000 1.144 149 T CB -0.421 68.473 68.868 0.044 0.000 0.864 149 T HN 0.474 nan 8.240 nan 0.000 0.444 150 D N -0.064 120.329 120.400 -0.012 0.000 2.178 150 D HA -0.036 4.610 4.640 0.010 0.000 0.201 150 D C 1.417 177.681 176.300 -0.059 0.000 0.980 150 D CA 0.941 54.927 54.000 -0.023 0.000 0.842 150 D CB -0.247 40.538 40.800 -0.025 0.000 0.948 150 D HN 0.481 nan 8.370 nan 0.000 0.472 151 Y N 0.048 120.333 120.300 -0.024 0.000 2.511 151 Y HA 0.005 4.561 4.550 0.010 0.000 0.279 151 Y C 2.083 177.961 175.900 -0.037 0.000 1.157 151 Y CA 0.811 58.911 58.100 -0.000 0.000 1.300 151 Y CB 0.290 38.765 38.460 0.025 0.000 1.052 151 Y HN 0.041 nan 8.280 nan 0.000 0.529 152 T N -4.694 109.893 114.554 0.055 0.000 3.066 152 T HA 0.318 4.674 4.350 0.010 0.000 0.176 152 T C 2.130 176.813 174.700 -0.028 0.000 0.826 152 T CA 0.381 62.472 62.100 -0.016 0.000 1.280 152 T CB -0.776 68.041 68.868 -0.084 0.000 2.214 152 T HN -0.090 nan 8.240 nan 0.000 0.399 153 A N 1.101 123.902 122.820 -0.030 0.000 1.933 153 A HA 0.377 4.703 4.320 0.010 0.000 0.218 153 A C 2.248 179.837 177.584 0.008 0.000 1.175 153 A CA 1.999 54.030 52.037 -0.009 0.000 0.628 153 A CB -1.726 17.282 19.000 0.014 0.000 0.814 153 A HN 2.054 nan 8.150 nan 0.000 0.444 154 G N -1.652 107.156 108.800 0.014 0.000 2.147 154 G HA2 -0.222 3.744 3.960 0.010 0.000 0.244 154 G HA3 -0.222 3.744 3.960 0.010 0.000 0.244 154 G C 0.086 175.015 174.900 0.049 0.000 1.005 154 G CA 0.171 45.281 45.100 0.016 0.000 0.713 154 G HN 0.556 nan 8.290 nan 0.000 0.515 155 L N 0.414 121.682 121.223 0.076 0.000 2.700 155 L HA 0.093 4.439 4.340 0.010 0.000 0.276 155 L C 1.508 178.456 176.870 0.132 0.000 1.200 155 L CA 0.087 54.991 54.840 0.107 0.000 0.951 155 L CB 0.178 42.321 42.059 0.140 0.000 1.226 155 L HN 0.206 nan 8.230 nan 0.000 0.489 156 I N 3.615 124.251 120.570 0.109 0.000 2.752 156 I HA -0.171 4.004 4.170 0.010 0.000 0.287 156 I C 0.294 176.515 176.117 0.172 0.000 1.188 156 I CA 0.276 61.648 61.300 0.120 0.000 1.427 156 I CB 0.174 38.220 38.000 0.078 0.000 1.365 156 I HN 0.442 nan 8.210 nan 0.000 0.585 157 Y N 6.917 127.238 120.300 0.035 0.000 2.930 157 Y HA 0.183 4.738 4.550 0.009 0.000 0.386 157 Y C 0.138 176.060 175.900 0.036 0.000 1.185 157 Y CA -0.266 57.855 58.100 0.034 0.000 1.922 157 Y CB -0.447 38.022 38.460 0.015 0.000 2.006 157 Y HN 0.541 nan 8.280 nan 0.000 0.431 158 Q N -0.156 119.630 119.800 -0.024 0.000 2.522 158 Q HA 0.382 4.728 4.340 0.010 0.000 0.285 158 Q C -0.450 175.526 176.000 -0.041 0.000 0.982 158 Q CA -1.100 54.667 55.803 -0.061 0.000 0.805 158 Q CB 1.200 29.937 28.738 -0.002 0.000 1.457 158 Q HN 0.237 nan 8.270 nan 0.000 0.394 159 N N 0.776 119.449 118.700 -0.044 0.000 1.189 159 N HA -0.305 4.441 4.740 0.010 0.000 0.105 159 N C 0.608 176.090 175.510 -0.046 0.000 0.794 159 N CA 1.661 54.683 53.050 -0.047 0.000 0.837 159 N CB -0.780 37.677 38.487 -0.050 0.000 0.971 159 N HN 0.896 nan 8.380 nan 0.000 0.657 160 E N 0.432 120.578 120.200 -0.089 0.000 2.106 160 E HA -0.112 4.243 4.350 0.010 0.000 0.192 160 E C 1.964 178.640 176.600 0.127 0.000 0.984 160 E CA 1.634 57.960 56.400 -0.123 0.000 0.806 160 E CB -0.171 29.338 29.700 -0.319 0.000 0.750 160 E HN 0.631 nan 8.360 nan 0.000 0.458 161 S N 0.287 116.041 115.700 0.091 0.000 2.399 161 S HA -0.100 4.376 4.470 0.010 0.000 0.231 161 S C 2.155 176.840 174.600 0.142 0.000 1.022 161 S CA 1.055 59.337 58.200 0.135 0.000 0.983 161 S CB -0.534 62.723 63.200 0.096 0.000 0.803 161 S HN 0.298 nan 8.310 nan 0.000 0.480 162 G N 1.214 110.057 108.800 0.072 0.000 2.403 162 G HA2 0.191 4.157 3.960 0.010 0.000 0.216 162 G HA3 0.191 4.157 3.960 0.010 0.000 0.216 162 G C 1.625 176.529 174.900 0.007 0.000 1.154 162 G CA 0.565 45.656 45.100 -0.015 0.000 0.784 162 G HN 0.759 nan 8.290 nan 0.000 0.538 163 A N 0.624 123.507 122.820 0.106 0.000 1.969 163 A HA 0.137 4.462 4.320 0.010 0.000 0.218 163 A C 2.331 180.071 177.584 0.260 0.000 1.169 163 A CA 0.944 53.104 52.037 0.206 0.000 0.635 163 A CB -0.268 18.963 19.000 0.384 0.000 0.810 163 A HN 0.375 nan 8.150 nan 0.000 0.445 164 I N -0.024 120.734 120.570 0.315 0.000 2.252 164 I HA -0.233 3.943 4.170 0.010 0.000 0.245 164 I C 2.492 178.728 176.117 0.199 0.000 1.102 164 I CA 1.206 62.649 61.300 0.237 0.000 1.385 164 I CB -0.429 37.723 38.000 0.253 0.000 1.064 164 I HN 0.397 nan 8.210 nan 0.000 0.414 165 N N 1.165 119.990 118.700 0.209 0.000 2.036 165 N HA -0.251 4.495 4.740 0.010 0.000 0.195 165 N C 1.782 177.425 175.510 0.222 0.000 1.037 165 N CA 1.772 54.967 53.050 0.243 0.000 0.855 165 N CB -0.088 38.604 38.487 0.341 0.000 1.033 165 N HN 0.252 nan 8.380 nan 0.000 0.423 166 E N 0.577 120.909 120.200 0.220 0.000 2.077 166 E HA -0.082 4.274 4.350 0.010 0.000 0.193 166 E C 1.888 178.545 176.600 0.095 0.000 0.989 166 E CA 1.056 57.562 56.400 0.176 0.000 0.800 166 E CB -0.519 29.229 29.700 0.080 0.000 0.746 166 E HN 0.487 nan 8.360 nan 0.000 0.452 167 A N 1.391 124.273 122.820 0.103 0.000 1.902 167 A HA -0.155 4.171 4.320 0.010 0.000 0.217 167 A C 2.206 179.809 177.584 0.032 0.000 1.181 167 A CA 0.995 53.071 52.037 0.066 0.000 0.623 167 A CB -0.449 18.584 19.000 0.055 0.000 0.818 167 A HN 0.151 nan 8.150 nan 0.000 0.443 168 I N 0.127 120.751 120.570 0.090 0.000 2.208 168 I HA -0.182 3.994 4.170 0.010 0.000 0.245 168 I C 2.555 178.726 176.117 0.090 0.000 1.097 168 I CA 1.726 63.118 61.300 0.155 0.000 1.363 168 I CB -1.368 36.782 38.000 0.251 0.000 1.051 168 I HN 0.232 nan 8.210 nan 0.000 0.413 169 S N 0.443 116.057 115.700 -0.144 0.000 2.383 169 S HA -0.159 4.317 4.470 0.010 0.000 0.227 169 S C 1.553 176.033 174.600 -0.201 0.000 1.026 169 S CA 1.177 59.115 58.200 -0.436 0.000 0.981 169 S CB -0.132 62.207 63.200 -1.435 0.000 0.818 169 S HN 0.423 nan 8.310 nan 0.000 0.472 170 D N 1.148 121.532 120.400 -0.026 0.000 2.149 170 D HA 0.050 4.695 4.640 0.010 0.000 0.201 170 D C 1.790 178.092 176.300 0.004 0.000 0.972 170 D CA 0.633 54.710 54.000 0.127 0.000 0.835 170 D CB -0.232 40.660 40.800 0.154 0.000 0.966 170 D HN 0.349 nan 8.370 nan 0.000 0.476 171 I N -0.100 120.409 120.570 -0.102 0.000 2.163 171 I HA -0.247 3.929 4.170 0.010 0.000 0.240 171 I C 1.901 177.800 176.117 -0.363 0.000 1.081 171 I CA 0.895 62.025 61.300 -0.284 0.000 1.353 171 I CB -0.158 37.524 38.000 -0.531 0.000 1.054 171 I HN -0.109 nan 8.210 nan 0.000 0.407 172 F N 0.703 120.624 119.950 -0.049 0.000 2.325 172 F HA 0.001 4.533 4.527 0.008 0.000 0.299 172 F C 2.456 178.147 175.800 -0.182 0.000 1.090 172 F CA 1.049 58.986 58.000 -0.105 0.000 1.392 172 F CB -1.238 37.778 39.000 0.026 0.000 1.053 172 F HN -0.001 nan 8.300 nan 0.000 0.521 173 G N -0.713 108.110 108.800 0.037 0.000 2.418 173 G HA2 -0.228 3.738 3.960 0.010 0.000 0.217 173 G HA3 -0.228 3.738 3.960 0.010 0.000 0.217 173 G C 1.779 176.623 174.900 -0.093 0.000 1.158 173 G CA 1.566 46.668 45.100 0.004 0.000 0.771 173 G HN 0.281 nan 8.290 nan 0.000 0.545 174 T N 1.260 115.747 114.554 -0.112 0.000 2.777 174 T HA 0.013 4.369 4.350 0.010 0.000 0.266 174 T C 2.443 177.040 174.700 -0.171 0.000 1.040 174 T CA 0.766 62.759 62.100 -0.178 0.000 1.141 174 T CB -0.191 68.543 68.868 -0.224 0.000 0.868 174 T HN 0.146 nan 8.240 nan 0.000 0.444 175 L N 0.800 121.887 121.223 -0.228 0.000 2.131 175 L HA -0.076 4.270 4.340 0.010 0.000 0.210 175 L C 2.580 179.264 176.870 -0.310 0.000 1.092 175 L CA 0.803 55.515 54.840 -0.212 0.000 0.759 175 L CB -0.662 41.300 42.059 -0.162 0.000 0.903 175 L HN 0.156 nan 8.230 nan 0.000 0.435 176 V N -0.199 119.429 119.914 -0.476 0.000 2.427 176 V HA -0.265 3.861 4.120 0.010 0.000 0.248 176 V C 2.460 178.484 176.094 -0.115 0.000 1.051 176 V CA 1.780 63.835 62.300 -0.408 0.000 1.048 176 V CB -0.375 31.232 31.823 -0.360 0.000 0.666 176 V HN 0.490 nan 8.190 nan 0.000 0.456 177 E N -0.203 119.904 120.200 -0.156 0.000 2.085 177 E HA -0.245 4.111 4.350 0.010 0.000 0.194 177 E C 2.068 178.549 176.600 -0.199 0.000 0.994 177 E CA 1.681 57.959 56.400 -0.204 0.000 0.801 177 E CB -0.174 29.355 29.700 -0.284 0.000 0.743 177 E HN 0.580 nan 8.360 nan 0.000 0.453 178 F N -0.518 119.323 119.950 -0.183 0.000 2.186 178 F HA -0.139 4.395 4.527 0.012 0.000 0.299 178 F C 2.200 177.987 175.800 -0.023 0.000 1.090 178 F CA 1.271 59.195 58.000 -0.127 0.000 1.307 178 F CB -0.511 38.387 39.000 -0.171 0.000 1.019 178 F HN 0.167 nan 8.300 nan 0.000 0.489 179 Y N 0.648 120.991 120.300 0.072 0.000 2.151 179 Y HA -0.279 4.275 4.550 0.007 0.000 0.284 179 Y C 2.287 178.213 175.900 0.042 0.000 1.166 179 Y CA 1.442 59.586 58.100 0.073 0.000 1.163 179 Y CB -0.671 37.848 38.460 0.098 0.000 0.974 179 Y HN -0.015 nan 8.280 nan 0.000 0.511 180 A N -0.198 122.625 122.820 0.005 0.000 2.067 180 A HA -0.068 4.258 4.320 0.010 0.000 0.217 180 A C 1.277 178.811 177.584 -0.082 0.000 1.156 180 A CA 1.000 52.995 52.037 -0.069 0.000 0.683 180 A CB -0.530 18.489 19.000 0.031 0.000 0.808 180 A HN 0.647 nan 8.150 nan 0.000 0.455 181 N N -2.764 115.885 118.700 -0.084 0.000 2.747 181 N HA -0.177 4.569 4.740 0.010 0.000 0.249 181 N C -0.146 175.308 175.510 -0.094 0.000 1.107 181 N CA 1.501 54.499 53.050 -0.086 0.000 0.707 181 N CB -1.973 36.483 38.487 -0.051 0.000 1.054 181 N HN 0.804 nan 8.380 nan 0.000 0.555 182 K N 0.934 121.267 120.400 -0.112 0.000 2.389 182 K HA 0.569 4.895 4.320 0.010 0.000 0.261 182 K C 0.663 177.180 176.600 -0.139 0.000 1.014 182 K CA 0.008 56.240 56.287 -0.092 0.000 0.920 182 K CB 0.113 32.585 32.500 -0.047 0.000 1.149 182 K HN 0.361 nan 8.250 nan 0.000 0.444 183 N N 1.762 120.385 118.700 -0.129 0.000 2.705 183 N HA -0.107 4.639 4.740 0.010 0.000 0.255 183 N C -2.310 173.047 175.510 -0.255 0.000 1.008 183 N CA 1.011 53.975 53.050 -0.145 0.000 0.742 183 N CB -1.037 37.391 38.487 -0.098 0.000 0.906 183 N HN 0.700 nan 8.380 nan 0.000 0.541 184 P HA 0.265 nan 4.420 nan 0.000 0.274 184 P C -0.179 176.688 177.300 -0.722 0.000 1.231 184 P CA 0.263 62.880 63.100 -0.805 0.000 0.790 184 P CB 0.961 31.811 31.700 -1.417 0.000 0.951 185 D N -0.376 119.605 120.400 -0.698 0.000 2.692 185 D HA 0.266 4.912 4.640 0.010 0.000 0.303 185 D C -1.092 175.097 176.300 -0.185 0.000 1.278 185 D CA -0.623 53.226 54.000 -0.251 0.000 0.852 185 D CB -0.106 40.654 40.800 -0.066 0.000 1.375 185 D HN 0.228 nan 8.370 nan 0.000 0.453 186 W N 0.205 121.588 121.300 0.139 0.000 3.151 186 W HA 0.311 4.975 4.660 0.006 0.000 0.424 186 W C -0.212 176.322 176.519 0.025 0.000 1.012 186 W CA -0.374 57.051 57.345 0.132 0.000 2.018 186 W CB 0.473 30.018 29.460 0.142 0.000 1.087 186 W HN 0.084 nan 8.180 nan 0.000 0.740 187 E N 0.762 121.041 120.200 0.131 0.000 2.227 187 E HA 0.407 4.763 4.350 0.010 0.000 0.268 187 E C -0.160 176.457 176.600 0.027 0.000 0.990 187 E CA -0.844 55.609 56.400 0.088 0.000 0.856 187 E CB 2.060 31.812 29.700 0.086 0.000 1.159 187 E HN -0.180 nan 8.360 nan 0.000 0.401 188 I N 0.604 121.177 120.570 0.005 0.000 2.382 188 I HA 0.295 4.471 4.170 0.010 0.000 0.286 188 I C 1.099 177.173 176.117 -0.072 0.000 1.002 188 I CA -0.242 61.045 61.300 -0.022 0.000 1.135 188 I CB 0.441 38.443 38.000 0.003 0.000 1.288 188 I HN 0.808 nan 8.210 nan 0.000 0.448 189 G N 5.359 114.139 108.800 -0.032 0.000 2.159 189 G HA2 -0.256 3.710 3.960 0.010 0.000 0.256 189 G HA3 -0.256 3.710 3.960 0.010 0.000 0.256 189 G C 0.972 175.905 174.900 0.056 0.000 0.977 189 G CA 0.468 45.581 45.100 0.021 0.000 0.652 189 G HN 0.733 nan 8.290 nan 0.000 0.531 190 E N 0.867 121.076 120.200 0.015 0.000 2.209 190 E HA -0.148 4.208 4.350 0.010 0.000 0.196 190 E C 1.244 177.882 176.600 0.062 0.000 0.993 190 E CA 1.597 58.026 56.400 0.048 0.000 0.819 190 E CB -0.351 29.362 29.700 0.022 0.000 0.745 190 E HN 0.425 nan 8.360 nan 0.000 0.477 191 D N 0.837 121.264 120.400 0.044 0.000 2.317 191 D HA -0.053 4.592 4.640 0.010 0.000 0.211 191 D C 1.795 178.146 176.300 0.086 0.000 0.966 191 D CA 1.431 55.456 54.000 0.042 0.000 0.876 191 D CB 0.541 41.346 40.800 0.009 0.000 0.927 191 D HN 0.355 nan 8.370 nan 0.000 0.519 192 V N -3.006 117.000 119.914 0.154 0.000 3.432 192 V HA 0.250 4.376 4.120 0.010 0.000 0.298 192 V C 0.099 176.362 176.094 0.281 0.000 1.464 192 V CA -0.700 61.736 62.300 0.227 0.000 1.046 192 V CB -0.690 31.308 31.823 0.291 0.000 0.887 192 V HN -0.120 nan 8.190 nan 0.000 0.441 193 Y N 3.477 123.770 120.300 -0.012 0.000 2.308 193 Y HA 0.482 5.038 4.550 0.010 0.000 0.329 193 Y C 1.196 176.955 175.900 -0.236 0.000 1.111 193 Y CA 0.138 58.047 58.100 -0.318 0.000 1.179 193 Y CB 0.931 39.200 38.460 -0.318 0.000 1.201 193 Y HN 0.579 nan 8.280 nan 0.000 0.483 194 T N 5.299 119.360 114.554 -0.821 0.000 2.835 194 T HA -0.130 4.225 4.350 0.010 0.000 0.469 194 T C -1.917 172.616 174.700 -0.278 0.000 0.780 194 T CA 0.112 61.845 62.100 -0.612 0.000 2.422 194 T CB -1.042 67.344 68.868 -0.805 0.000 1.640 194 T HN 0.677 nan 8.240 nan 0.000 0.525 195 P HA -0.038 nan 4.420 nan 0.000 0.219 195 P C 1.710 178.966 177.300 -0.074 0.000 1.146 195 P CA 1.540 64.591 63.100 -0.081 0.000 0.808 195 P CB -0.448 31.228 31.700 -0.039 0.000 0.779 196 G N -0.884 107.858 108.800 -0.097 0.000 2.920 196 G HA2 0.142 4.108 3.960 0.010 0.000 0.208 196 G HA3 0.142 4.108 3.960 0.010 0.000 0.208 196 G C 0.624 175.482 174.900 -0.071 0.000 1.159 196 G CA -0.036 45.022 45.100 -0.070 0.000 0.784 196 G HN 0.251 nan 8.290 nan 0.000 0.535 197 I N 1.127 121.640 120.570 -0.094 0.000 2.410 197 I HA 0.263 4.439 4.170 0.010 0.000 0.286 197 I C -0.457 175.635 176.117 -0.042 0.000 1.009 197 I CA -0.479 60.779 61.300 -0.069 0.000 1.111 197 I CB 2.191 40.134 38.000 -0.094 0.000 1.262 197 I HN -0.173 nan 8.210 nan 0.000 0.443 198 S N 3.415 119.106 115.700 -0.015 0.000 2.610 198 S HA 0.581 5.057 4.470 0.010 0.000 0.273 198 S C 0.992 175.608 174.600 0.025 0.000 1.274 198 S CA 0.388 58.590 58.200 0.003 0.000 1.023 198 S CB 1.518 64.719 63.200 0.003 0.000 0.962 198 S HN 1.081 nan 8.310 nan 0.000 0.523 199 G N 1.785 110.608 108.800 0.039 0.000 2.176 199 G HA2 -0.212 3.754 3.960 0.010 0.000 0.253 199 G HA3 -0.212 3.754 3.960 0.010 0.000 0.253 199 G C -0.194 174.770 174.900 0.108 0.000 0.979 199 G CA 0.311 45.447 45.100 0.059 0.000 0.641 199 G HN 0.776 nan 8.290 nan 0.000 0.530 200 D N 0.271 120.749 120.400 0.131 0.000 2.549 200 D HA 0.811 5.457 4.640 0.010 0.000 0.270 200 D C 0.496 176.897 176.300 0.168 0.000 1.181 200 D CA 0.107 54.246 54.000 0.232 0.000 1.070 200 D CB 1.216 42.161 40.800 0.242 0.000 1.154 200 D HN 1.067 nan 8.370 nan 0.000 0.602 201 S N -1.963 113.721 115.700 -0.027 0.000 2.661 201 S HA 0.278 4.754 4.470 0.010 0.000 0.268 201 S C 0.232 174.201 174.600 -1.052 0.000 1.162 201 S CA -0.731 57.290 58.200 -0.298 0.000 0.817 201 S CB 0.826 63.937 63.200 -0.148 0.000 1.141 201 S HN 0.377 nan 8.310 nan 0.000 0.477 202 L N 0.613 121.241 121.223 -0.992 0.000 2.095 202 L HA 0.458 4.804 4.340 0.010 0.000 0.204 202 L C 0.754 177.235 176.870 -0.648 0.000 1.080 202 L CA 1.443 55.640 54.840 -1.071 0.000 0.759 202 L CB -0.398 41.224 42.059 -0.728 0.000 0.914 202 L HN 0.728 nan 8.230 nan 0.000 0.439 203 R N -1.764 118.524 120.500 -0.353 0.000 2.836 203 R HA 0.545 4.891 4.340 0.010 0.000 0.269 203 R C -1.170 175.192 176.300 0.102 0.000 1.010 203 R CA -0.566 55.508 56.100 -0.044 0.000 0.930 203 R CB 1.787 32.104 30.300 0.028 0.000 1.218 203 R HN -0.008 nan 8.270 nan 0.000 0.473 204 S N 0.736 116.568 115.700 0.221 0.000 2.532 204 S HA 0.313 4.789 4.470 0.010 0.000 0.299 204 S C 0.558 175.194 174.600 0.060 0.000 1.105 204 S CA -0.655 57.639 58.200 0.157 0.000 1.018 204 S CB 1.308 64.597 63.200 0.148 0.000 1.021 204 S HN 0.667 nan 8.310 nan 0.000 0.483 205 M N 2.918 122.551 119.600 0.055 0.000 2.334 205 M HA -0.002 4.484 4.480 0.010 0.000 0.266 205 M C 2.200 178.335 176.300 -0.275 0.000 1.082 205 M CA 1.061 56.365 55.300 0.008 0.000 1.141 205 M CB -0.355 32.373 32.600 0.214 0.000 1.380 205 M HN 0.802 nan 8.290 nan 0.000 0.440 206 S N -0.650 114.761 115.700 -0.481 0.000 2.406 206 S HA -0.079 4.397 4.470 0.010 0.000 0.228 206 S C 0.662 174.900 174.600 -0.604 0.000 1.020 206 S CA 0.979 58.482 58.200 -1.163 0.000 0.965 206 S CB -0.086 62.508 63.200 -1.010 0.000 0.798 206 S HN 0.414 nan 8.310 nan 0.000 0.488 207 D N 1.016 121.233 120.400 -0.305 0.000 2.586 207 D HA 0.416 5.062 4.640 0.010 0.000 0.254 207 D C -2.535 173.704 176.300 -0.101 0.000 1.248 207 D CA -2.103 51.783 54.000 -0.189 0.000 0.843 207 D CB 1.347 42.044 40.800 -0.172 0.000 1.332 207 D HN -0.095 nan 8.370 nan 0.000 0.523 208 P HA -0.103 nan 4.420 nan 0.000 0.218 208 P C 1.133 178.453 177.300 0.034 0.000 1.146 208 P CA 1.101 64.220 63.100 0.032 0.000 0.813 208 P CB 0.299 32.033 31.700 0.057 0.000 0.778 209 A N 0.245 123.070 122.820 0.010 0.000 2.119 209 A HA -0.165 4.161 4.320 0.010 0.000 0.217 209 A C 2.194 179.734 177.584 -0.073 0.000 1.153 209 A CA 1.318 53.361 52.037 0.011 0.000 0.692 209 A CB -1.116 17.907 19.000 0.038 0.000 0.799 209 A HN 0.230 nan 8.150 nan 0.000 0.458 210 K N -1.009 119.280 120.400 -0.185 0.000 2.160 210 K HA -0.180 4.146 4.320 0.010 0.000 0.206 210 K C 0.291 176.564 176.600 -0.545 0.000 1.047 210 K CA 1.720 57.761 56.287 -0.410 0.000 0.930 210 K CB -0.335 31.829 32.500 -0.560 0.000 0.720 210 K HN 0.572 nan 8.250 nan 0.000 0.450 211 Y N -0.377 119.925 120.300 0.003 0.000 2.734 211 Y HA 0.304 4.859 4.550 0.009 0.000 0.278 211 Y C 0.864 176.768 175.900 0.007 0.000 1.108 211 Y CA -0.267 57.834 58.100 0.002 0.000 1.211 211 Y CB 1.321 39.770 38.460 -0.018 0.000 1.182 211 Y HN 0.299 nan 8.280 nan 0.000 0.547 212 G N 0.072 108.925 108.800 0.089 0.000 2.148 212 G HA2 -0.254 3.711 3.960 0.010 0.000 0.254 212 G HA3 -0.254 3.711 3.960 0.010 0.000 0.254 212 G C -0.351 174.595 174.900 0.076 0.000 0.981 212 G CA 0.101 45.243 45.100 0.070 0.000 0.670 212 G HN 0.322 nan 8.290 nan 0.000 0.528 213 D N 1.153 121.610 120.400 0.095 0.000 2.193 213 D HA 0.480 5.126 4.640 0.010 0.000 0.249 213 D C -1.942 174.429 176.300 0.119 0.000 1.034 213 D CA -1.317 52.745 54.000 0.103 0.000 0.902 213 D CB 1.625 42.495 40.800 0.115 0.000 1.182 213 D HN 0.147 nan 8.370 nan 0.000 0.436 214 P HA 0.091 nan 4.420 nan 0.000 0.271 214 P C -0.198 177.225 177.300 0.204 0.000 1.218 214 P CA -0.167 63.039 63.100 0.178 0.000 0.780 214 P CB 0.847 32.658 31.700 0.186 0.000 0.901 215 D N -0.853 119.715 120.400 0.280 0.000 2.513 215 D HA 0.101 4.747 4.640 0.010 0.000 0.222 215 D C 0.064 176.690 176.300 0.544 0.000 1.210 215 D CA 0.114 54.322 54.000 0.348 0.000 0.825 215 D CB -0.250 40.773 40.800 0.372 0.000 1.037 215 D HN 0.409 nan 8.370 nan 0.000 0.506 216 H N -0.715 118.532 119.070 0.296 0.000 3.046 216 H HA 0.071 4.633 4.556 0.010 0.000 0.363 216 H C -0.834 174.623 175.328 0.215 0.000 1.203 216 H CA -0.566 55.608 56.048 0.210 0.000 1.169 216 H CB 1.337 31.062 29.762 -0.063 0.000 1.851 216 H HN -0.176 nan 8.280 nan 0.000 0.546 217 Y N 2.990 123.208 120.300 -0.137 0.000 2.333 217 Y HA -0.221 4.335 4.550 0.010 0.000 0.290 217 Y C 2.362 178.345 175.900 0.137 0.000 1.144 217 Y CA 2.265 60.399 58.100 0.056 0.000 1.228 217 Y CB 0.134 38.596 38.460 0.003 0.000 0.985 217 Y HN 0.554 nan 8.280 nan 0.000 0.542 218 S N -1.100 114.813 115.700 0.354 0.000 2.515 218 S HA -0.079 4.397 4.470 0.010 0.000 0.231 218 S C 1.346 175.977 174.600 0.053 0.000 0.987 218 S CA 0.761 59.065 58.200 0.174 0.000 0.936 218 S CB -0.278 63.024 63.200 0.169 0.000 0.766 218 S HN 0.477 nan 8.310 nan 0.000 0.528 219 K N 1.442 121.898 120.400 0.093 0.000 2.399 219 K HA 0.166 4.492 4.320 0.010 0.000 0.204 219 K C 0.281 176.919 176.600 0.063 0.000 1.023 219 K CA -0.397 55.935 56.287 0.075 0.000 1.127 219 K CB 0.418 32.992 32.500 0.124 0.000 0.856 219 K HN 0.539 nan 8.250 nan 0.000 0.514 220 R N 0.528 121.014 120.500 -0.023 0.000 2.623 220 R HA -0.002 4.344 4.340 0.010 0.000 0.271 220 R C -0.651 175.659 176.300 0.017 0.000 1.043 220 R CA -0.293 55.790 56.100 -0.030 0.000 1.083 220 R CB 0.144 30.289 30.300 -0.259 0.000 0.974 220 R HN -0.050 nan 8.270 nan 0.000 0.436 221 Y N 2.452 122.728 120.300 -0.039 0.000 2.319 221 Y HA 0.112 4.668 4.550 0.010 0.000 0.328 221 Y C 0.459 176.322 175.900 -0.062 0.000 1.133 221 Y CA 0.426 58.507 58.100 -0.032 0.000 1.265 221 Y CB 1.324 39.786 38.460 0.004 0.000 1.218 221 Y HN 0.852 nan 8.280 nan 0.000 0.508 222 T N 1.534 115.684 114.554 -0.674 0.000 3.231 222 T HA 0.407 4.763 4.350 0.010 0.000 0.292 222 T C 0.673 174.977 174.700 -0.660 0.000 1.001 222 T CA 0.036 61.820 62.100 -0.526 0.000 0.920 222 T CB -0.406 68.280 68.868 -0.303 0.000 1.140 222 T HN 0.758 nan 8.240 nan 0.000 0.525 223 G N 1.589 109.602 108.800 -1.312 0.000 2.494 223 G HA2 0.409 4.375 3.960 0.010 0.000 0.270 223 G HA3 0.409 4.375 3.960 0.010 0.000 0.270 223 G C 0.962 175.718 174.900 -0.241 0.000 1.423 223 G CA 0.260 44.973 45.100 -0.644 0.000 1.055 223 G HN 0.386 nan 8.290 nan 0.000 0.536 224 T N -2.560 112.017 114.554 0.038 0.000 3.023 224 T HA 0.213 4.569 4.350 0.010 0.000 0.253 224 T C 0.742 175.547 174.700 0.175 0.000 1.038 224 T CA -0.108 62.046 62.100 0.091 0.000 0.962 224 T CB 0.261 69.156 68.868 0.045 0.000 1.018 224 T HN 0.275 nan 8.240 nan 0.000 0.521 225 Q N 1.946 121.916 119.800 0.284 0.000 2.454 225 Q HA 0.181 4.527 4.340 0.010 0.000 0.247 225 Q C 0.206 176.292 176.000 0.143 0.000 1.028 225 Q CA 0.360 56.262 55.803 0.165 0.000 0.910 225 Q CB 0.200 28.998 28.738 0.101 0.000 1.276 225 Q HN 0.478 nan 8.270 nan 0.000 0.489 226 D N 1.190 121.642 120.400 0.086 0.000 2.708 226 D HA -0.215 4.431 4.640 0.010 0.000 0.236 226 D C -0.786 175.559 176.300 0.074 0.000 1.146 226 D CA 0.877 54.935 54.000 0.096 0.000 0.662 226 D CB -1.204 39.644 40.800 0.080 0.000 1.059 226 D HN 0.749 nan 8.370 nan 0.000 0.428 227 N N -1.070 117.668 118.700 0.063 0.000 2.740 227 N HA -0.177 4.569 4.740 0.010 0.000 0.248 227 N C 0.920 176.436 175.510 0.010 0.000 1.062 227 N CA 1.781 54.839 53.050 0.014 0.000 0.704 227 N CB -1.502 36.939 38.487 -0.077 0.000 0.968 227 N HN 1.217 nan 8.380 nan 0.000 0.547 228 G N -1.450 107.406 108.800 0.093 0.000 2.149 228 G HA2 0.031 3.997 3.960 0.010 0.000 0.235 228 G HA3 0.031 3.997 3.960 0.010 0.000 0.235 228 G C 0.823 175.843 174.900 0.200 0.000 1.018 228 G CA 0.801 45.968 45.100 0.112 0.000 0.728 228 G HN 1.572 nan 8.290 nan 0.000 0.508 229 G N -2.264 106.679 108.800 0.240 0.000 2.171 229 G HA2 -0.015 3.951 3.960 0.010 0.000 0.238 229 G HA3 -0.015 3.951 3.960 0.010 0.000 0.238 229 G C 1.666 176.615 174.900 0.081 0.000 1.039 229 G CA 1.437 46.654 45.100 0.194 0.000 0.759 229 G HN 2.161 nan 8.290 nan 0.000 0.501 230 V N -3.333 116.558 119.914 -0.038 0.000 2.626 230 V HA -0.045 4.081 4.120 0.010 0.000 0.252 230 V C 1.941 177.943 176.094 -0.153 0.000 1.067 230 V CA 2.479 64.675 62.300 -0.174 0.000 1.081 230 V CB -0.638 30.862 31.823 -0.538 0.000 0.686 230 V HN 0.505 nan 8.190 nan 0.000 0.468 231 H N -0.806 118.293 119.070 0.047 0.000 2.539 231 H HA 0.458 5.020 4.556 0.010 0.000 0.269 231 H C 1.606 176.975 175.328 0.070 0.000 0.980 231 H CA 0.824 56.925 56.048 0.088 0.000 1.152 231 H CB 0.182 29.993 29.762 0.083 0.000 1.407 231 H HN 0.440 nan 8.280 nan 0.000 0.564 232 I N -0.482 120.174 120.570 0.144 0.000 3.196 232 I HA -0.067 4.109 4.170 0.010 0.000 0.248 232 I C 1.403 177.613 176.117 0.154 0.000 1.105 232 I CA 0.130 61.493 61.300 0.105 0.000 1.482 232 I CB 0.113 38.115 38.000 0.005 0.000 1.400 232 I HN 0.084 nan 8.210 nan 0.000 0.464 233 N N 1.257 120.072 118.700 0.192 0.000 2.520 233 N HA -0.107 4.639 4.740 0.010 0.000 0.185 233 N C 1.888 177.597 175.510 0.332 0.000 1.068 233 N CA 1.357 54.581 53.050 0.290 0.000 0.911 233 N CB -0.278 38.392 38.487 0.305 0.000 0.961 233 N HN 0.372 nan 8.380 nan 0.000 0.446 234 S N -0.445 115.389 115.700 0.223 0.000 2.419 234 S HA -0.097 4.379 4.470 0.010 0.000 0.235 234 S C 2.109 176.779 174.600 0.117 0.000 1.019 234 S CA 1.153 59.451 58.200 0.163 0.000 0.982 234 S CB -0.899 62.384 63.200 0.139 0.000 0.789 234 S HN 0.334 nan 8.310 nan 0.000 0.490 235 G N 1.700 110.580 108.800 0.135 0.000 2.448 235 G HA2 -0.051 3.915 3.960 0.010 0.000 0.219 235 G HA3 -0.051 3.915 3.960 0.010 0.000 0.219 235 G C 1.312 176.258 174.900 0.077 0.000 1.127 235 G CA 0.867 46.027 45.100 0.101 0.000 0.766 235 G HN 0.604 nan 8.290 nan 0.000 0.552 236 I N 0.595 121.234 120.570 0.114 0.000 2.252 236 I HA -0.100 4.076 4.170 0.010 0.000 0.245 236 I C 2.320 178.383 176.117 -0.090 0.000 1.102 236 I CA 0.549 61.899 61.300 0.084 0.000 1.385 236 I CB -0.053 38.100 38.000 0.255 0.000 1.064 236 I HN 0.060 nan 8.210 nan 0.000 0.414 237 I N 0.534 121.001 120.570 -0.171 0.000 2.406 237 I HA -0.146 4.030 4.170 0.010 0.000 0.249 237 I C 2.111 178.143 176.117 -0.142 0.000 1.122 237 I CA 1.155 62.327 61.300 -0.213 0.000 1.431 237 I CB -1.610 36.260 38.000 -0.216 0.000 1.087 237 I HN 0.250 nan 8.210 nan 0.000 0.424 238 N N 1.520 120.175 118.700 -0.074 0.000 2.104 238 N HA -0.233 4.513 4.740 0.010 0.000 0.190 238 N C 1.837 177.302 175.510 -0.076 0.000 1.024 238 N CA 1.266 54.284 53.050 -0.054 0.000 0.853 238 N CB -0.295 38.201 38.487 0.015 0.000 1.008 238 N HN 0.281 nan 8.380 nan 0.000 0.424 239 K N 1.069 121.414 120.400 -0.092 0.000 2.057 239 K HA 0.071 4.397 4.320 0.010 0.000 0.207 239 K C 1.789 178.283 176.600 -0.177 0.000 1.049 239 K CA 1.274 57.481 56.287 -0.134 0.000 0.931 239 K CB -0.488 31.922 32.500 -0.150 0.000 0.714 239 K HN 0.109 nan 8.250 nan 0.000 0.440 240 A N 0.558 123.226 122.820 -0.254 0.000 1.902 240 A HA -0.061 4.265 4.320 0.010 0.000 0.217 240 A C 2.372 179.759 177.584 -0.329 0.000 1.181 240 A CA 1.985 53.785 52.037 -0.396 0.000 0.623 240 A CB -1.054 17.471 19.000 -0.791 0.000 0.818 240 A HN 0.442 nan 8.150 nan 0.000 0.443 241 A N -1.409 121.236 122.820 -0.291 0.000 1.902 241 A HA -0.099 4.227 4.320 0.010 0.000 0.217 241 A C 2.139 179.548 177.584 -0.291 0.000 1.181 241 A CA 1.651 53.487 52.037 -0.335 0.000 0.623 241 A CB -0.866 17.843 19.000 -0.484 0.000 0.818 241 A HN 0.753 nan 8.150 nan 0.000 0.443 242 Y N 0.592 120.647 120.300 -0.409 0.000 2.128 242 Y HA -0.204 4.353 4.550 0.013 0.000 0.284 242 Y C 1.942 177.497 175.900 -0.574 0.000 1.154 242 Y CA 1.985 59.672 58.100 -0.688 0.000 1.149 242 Y CB -0.358 37.762 38.460 -0.566 0.000 0.976 242 Y HN 0.216 nan 8.280 nan 0.000 0.505 243 L N -0.424 120.541 121.223 -0.429 0.000 2.046 243 L HA -0.233 4.113 4.340 0.010 0.000 0.208 243 L C 2.465 179.112 176.870 -0.371 0.000 1.077 243 L CA 1.433 56.025 54.840 -0.415 0.000 0.747 243 L CB -0.552 41.374 42.059 -0.221 0.000 0.896 243 L HN 0.286 nan 8.230 nan 0.000 0.432 244 I N -1.069 119.332 120.570 -0.282 0.000 2.208 244 I HA -0.332 3.844 4.170 0.010 0.000 0.245 244 I C 2.809 178.793 176.117 -0.222 0.000 1.097 244 I CA 1.486 62.682 61.300 -0.172 0.000 1.363 244 I CB -0.261 37.714 38.000 -0.041 0.000 1.051 244 I HN 0.217 nan 8.210 nan 0.000 0.413 245 S N -0.182 115.317 115.700 -0.336 0.000 2.348 245 S HA -0.130 4.346 4.470 0.010 0.000 0.219 245 S C 1.935 176.288 174.600 -0.412 0.000 1.033 245 S CA 1.100 59.109 58.200 -0.318 0.000 0.974 245 S CB 0.062 63.085 63.200 -0.295 0.000 0.868 245 S HN 0.355 nan 8.310 nan 0.000 0.459 246 Q N 0.245 119.612 119.800 -0.720 0.000 2.396 246 Q HA 0.318 4.664 4.340 0.010 0.000 0.209 246 Q C 1.246 176.945 176.000 -0.502 0.000 0.906 246 Q CA 0.621 56.001 55.803 -0.705 0.000 0.927 246 Q CB 0.034 28.001 28.738 -1.286 0.000 1.069 246 Q HN 0.613 nan 8.270 nan 0.000 0.523 247 G N 0.078 108.601 108.800 -0.462 0.000 2.855 247 G HA2 0.116 4.082 3.960 0.010 0.000 0.352 247 G HA3 0.116 4.082 3.960 0.010 0.000 0.352 247 G C 0.075 174.829 174.900 -0.245 0.000 1.415 247 G CA 0.003 44.934 45.100 -0.281 0.000 0.871 247 G HN 0.762 nan 8.290 nan 0.000 0.543 248 G N -2.693 106.031 108.800 -0.126 0.000 2.361 248 G HA2 0.621 4.587 3.960 0.010 0.000 0.305 248 G HA3 0.621 4.587 3.960 0.010 0.000 0.305 248 G C -0.746 174.148 174.900 -0.011 0.000 1.367 248 G CA 0.514 45.578 45.100 -0.059 0.000 0.951 248 G HN 1.749 nan 8.290 nan 0.000 0.615 249 T N 0.410 114.977 114.554 0.021 0.000 2.786 249 T HA 0.617 4.973 4.350 0.010 0.000 0.283 249 T C -0.917 173.840 174.700 0.096 0.000 0.992 249 T CA -0.210 61.919 62.100 0.047 0.000 0.954 249 T CB 1.244 70.124 68.868 0.021 0.000 0.934 249 T HN 0.816 nan 8.240 nan 0.000 0.440 250 H N 1.887 120.956 119.070 -0.001 0.000 2.744 250 H HA 0.338 4.900 4.556 0.010 0.000 0.339 250 H C -0.747 174.637 175.328 0.094 0.000 1.004 250 H CA -1.011 55.026 56.048 -0.018 0.000 1.257 250 H CB 0.203 29.985 29.762 0.034 0.000 1.552 250 H HN 0.675 nan 8.280 nan 0.000 0.522 251 Y N 3.194 123.323 120.300 -0.286 0.000 3.225 251 Y HA -0.266 4.290 4.550 0.010 0.000 0.211 251 Y C 1.672 177.524 175.900 -0.080 0.000 1.223 251 Y CA 1.723 59.694 58.100 -0.214 0.000 1.284 251 Y CB -1.542 36.753 38.460 -0.274 0.000 1.367 251 Y HN 1.108 nan 8.280 nan 0.000 0.566 252 G N -2.269 106.557 108.800 0.043 0.000 2.179 252 G HA2 -0.254 3.712 3.960 0.010 0.000 0.260 252 G HA3 -0.254 3.712 3.960 0.010 0.000 0.260 252 G C -0.104 174.831 174.900 0.059 0.000 0.977 252 G CA -0.056 45.071 45.100 0.044 0.000 0.641 252 G HN 0.637 nan 8.290 nan 0.000 0.533 253 V N 1.709 121.676 119.914 0.089 0.000 2.370 253 V HA 0.619 4.745 4.120 0.010 0.000 0.279 253 V C 0.547 176.685 176.094 0.074 0.000 1.029 253 V CA -0.211 62.141 62.300 0.087 0.000 0.870 253 V CB 1.624 33.518 31.823 0.118 0.000 0.984 253 V HN 0.304 nan 8.190 nan 0.000 0.451 254 S N 3.949 119.675 115.700 0.043 0.000 2.525 254 S HA 0.622 5.097 4.470 0.010 0.000 0.278 254 S C -0.238 174.368 174.600 0.009 0.000 1.234 254 S CA -0.479 57.734 58.200 0.022 0.000 1.058 254 S CB 1.549 64.754 63.200 0.009 0.000 0.983 254 S HN 0.484 nan 8.310 nan 0.000 0.495 255 V N 3.645 123.551 119.914 -0.013 0.000 2.495 255 V HA 0.369 4.495 4.120 0.010 0.000 0.298 255 V C -0.233 175.822 176.094 -0.064 0.000 1.031 255 V CA -0.826 61.452 62.300 -0.037 0.000 0.871 255 V CB 1.855 33.642 31.823 -0.060 0.000 0.988 255 V HN 0.647 nan 8.190 nan 0.000 0.432 256 V N 4.102 123.981 119.914 -0.059 0.000 2.408 256 V HA 0.425 4.551 4.120 0.010 0.000 0.267 256 V C 1.119 177.151 176.094 -0.102 0.000 1.047 256 V CA -0.090 62.166 62.300 -0.072 0.000 0.937 256 V CB 1.103 32.893 31.823 -0.054 0.000 0.999 256 V HN 1.017 nan 8.190 nan 0.000 0.472 257 G N 4.409 113.129 108.800 -0.134 0.000 2.441 257 G HA2 0.358 4.324 3.960 0.010 0.000 0.243 257 G HA3 0.358 4.324 3.960 0.010 0.000 0.243 257 G C 0.660 175.479 174.900 -0.135 0.000 1.281 257 G CA -0.277 44.721 45.100 -0.171 0.000 0.854 257 G HN 0.979 nan 8.290 nan 0.000 0.560 258 I N -0.030 120.460 120.570 -0.134 0.000 4.082 258 I HA 0.531 4.707 4.170 0.010 0.000 0.337 258 I C 0.811 176.865 176.117 -0.105 0.000 1.352 258 I CA 0.056 61.283 61.300 -0.122 0.000 1.097 258 I CB -0.165 37.753 38.000 -0.137 0.000 1.048 258 I HN 0.904 nan 8.210 nan 0.000 0.393 259 G N 2.046 110.783 108.800 -0.106 0.000 2.690 259 G HA2 -0.186 3.780 3.960 0.010 0.000 0.686 259 G HA3 -0.186 3.780 3.960 0.010 0.000 0.686 259 G C 0.103 174.982 174.900 -0.034 0.000 1.277 259 G CA -0.258 44.798 45.100 -0.074 0.000 0.799 259 G HN 0.336 nan 8.290 nan 0.000 0.613 260 R N 0.185 120.670 120.500 -0.024 0.000 2.081 260 R HA -0.059 4.287 4.340 0.010 0.000 0.235 260 R C 2.010 178.337 176.300 0.046 0.000 1.131 260 R CA 1.890 57.991 56.100 0.002 0.000 0.960 260 R CB -0.207 30.003 30.300 -0.149 0.000 0.856 260 R HN 0.608 nan 8.270 nan 0.000 0.436 261 D N 0.576 121.001 120.400 0.042 0.000 2.117 261 D HA -0.128 4.518 4.640 0.010 0.000 0.197 261 D C 1.671 178.056 176.300 0.142 0.000 0.987 261 D CA 1.335 55.388 54.000 0.088 0.000 0.829 261 D CB -0.020 40.815 40.800 0.058 0.000 0.961 261 D HN 0.202 nan 8.370 nan 0.000 0.460 262 K N -0.025 120.441 120.400 0.110 0.000 2.103 262 K HA -0.042 4.284 4.320 0.010 0.000 0.204 262 K C 2.058 178.792 176.600 0.224 0.000 1.052 262 K CA 0.133 56.520 56.287 0.168 0.000 0.945 262 K CB -0.146 32.343 32.500 -0.019 0.000 0.722 262 K HN 0.029 nan 8.250 nan 0.000 0.443 263 L N 1.269 122.588 121.223 0.159 0.000 2.013 263 L HA -0.162 4.184 4.340 0.010 0.000 0.212 263 L C 2.126 179.172 176.870 0.292 0.000 1.073 263 L CA 2.271 57.229 54.840 0.197 0.000 0.753 263 L CB -1.037 41.055 42.059 0.055 0.000 0.890 263 L HN 0.201 nan 8.230 nan 0.000 0.432 264 G N -0.934 108.029 108.800 0.271 0.000 2.418 264 G HA2 -0.233 3.733 3.960 0.010 0.000 0.217 264 G HA3 -0.233 3.733 3.960 0.010 0.000 0.217 264 G C 1.649 176.925 174.900 0.626 0.000 1.158 264 G CA 0.726 46.106 45.100 0.466 0.000 0.771 264 G HN 0.355 nan 8.290 nan 0.000 0.545 265 K N 0.048 120.740 120.400 0.487 0.000 2.057 265 K HA 0.026 4.352 4.320 0.010 0.000 0.207 265 K C 2.492 179.345 176.600 0.421 0.000 1.049 265 K CA 0.806 57.364 56.287 0.451 0.000 0.931 265 K CB -0.304 32.398 32.500 0.337 0.000 0.714 265 K HN 0.370 nan 8.250 nan 0.000 0.440 266 I N -0.020 120.802 120.570 0.421 0.000 2.179 266 I HA -0.257 3.919 4.170 0.010 0.000 0.242 266 I C 2.091 178.395 176.117 0.312 0.000 1.088 266 I CA 1.288 62.792 61.300 0.340 0.000 1.357 266 I CB -0.229 37.984 38.000 0.355 0.000 1.051 266 I HN -0.027 nan 8.210 nan 0.000 0.409 267 F N -0.533 119.580 119.950 0.272 0.000 2.325 267 F HA -0.186 4.346 4.527 0.008 0.000 0.299 267 F C 2.361 178.386 175.800 0.375 0.000 1.090 267 F CA 1.119 59.287 58.000 0.280 0.000 1.392 267 F CB -0.686 38.421 39.000 0.180 0.000 1.053 267 F HN 0.034 nan 8.300 nan 0.000 0.521 268 Y N 0.811 121.396 120.300 0.474 0.000 2.181 268 Y HA -0.216 4.340 4.550 0.010 0.000 0.288 268 Y C 2.731 178.674 175.900 0.072 0.000 1.146 268 Y CA 1.802 59.981 58.100 0.131 0.000 1.164 268 Y CB -0.387 37.881 38.460 -0.319 0.000 0.982 268 Y HN -0.088 nan 8.280 nan 0.000 0.515 269 R N 0.134 120.735 120.500 0.168 0.000 2.081 269 R HA -0.164 4.182 4.340 0.010 0.000 0.235 269 R C 2.358 178.674 176.300 0.027 0.000 1.131 269 R CA 1.319 57.457 56.100 0.062 0.000 0.960 269 R CB -0.549 29.843 30.300 0.153 0.000 0.856 269 R HN 0.443 nan 8.270 nan 0.000 0.436 270 A N 0.961 123.825 122.820 0.073 0.000 1.877 270 A HA -0.172 4.154 4.320 0.010 0.000 0.216 270 A C 2.034 179.626 177.584 0.013 0.000 1.186 270 A CA 1.304 53.385 52.037 0.073 0.000 0.620 270 A CB -0.633 18.305 19.000 -0.103 0.000 0.822 270 A HN 0.391 nan 8.150 nan 0.000 0.443 271 L N 0.357 121.563 121.223 -0.028 0.000 2.083 271 L HA -0.118 4.228 4.340 0.010 0.000 0.209 271 L C 2.495 179.260 176.870 -0.174 0.000 1.083 271 L CA 2.835 57.638 54.840 -0.063 0.000 0.752 271 L CB -0.530 41.503 42.059 -0.043 0.000 0.899 271 L HN 0.562 nan 8.230 nan 0.000 0.433 272 T N -5.477 108.889 114.554 -0.314 0.000 3.037 272 T HA 0.073 4.429 4.350 0.010 0.000 0.251 272 T C 1.547 176.087 174.700 -0.266 0.000 1.079 272 T CA 0.122 62.017 62.100 -0.341 0.000 1.067 272 T CB 0.137 68.669 68.868 -0.559 0.000 0.948 272 T HN 0.312 nan 8.240 nan 0.000 0.496 273 Q N -1.019 118.602 119.800 -0.298 0.000 2.322 273 Q HA 0.297 4.643 4.340 0.010 0.000 0.250 273 Q C 0.466 176.082 176.000 -0.640 0.000 0.853 273 Q CA 0.474 55.975 55.803 -0.502 0.000 0.951 273 Q CB 0.617 28.936 28.738 -0.699 0.000 1.114 273 Q HN 0.630 nan 8.270 nan 0.000 0.523 274 Y N -0.504 119.747 120.300 -0.081 0.000 2.572 274 Y HA 0.275 4.830 4.550 0.008 0.000 0.274 274 Y C 0.819 176.682 175.900 -0.061 0.000 1.135 274 Y CA -0.351 57.707 58.100 -0.071 0.000 1.230 274 Y CB 0.775 39.184 38.460 -0.084 0.000 1.293 274 Y HN -0.137 nan 8.280 nan 0.000 0.501 275 L N 1.434 122.705 121.223 0.080 0.000 2.452 275 L HA 0.319 4.665 4.340 0.010 0.000 0.267 275 L C 0.705 177.590 176.870 0.025 0.000 1.188 275 L CA 0.010 54.878 54.840 0.047 0.000 0.821 275 L CB 0.697 42.782 42.059 0.043 0.000 1.102 275 L HN 0.170 nan 8.230 nan 0.000 0.470 276 T N -1.863 112.710 114.554 0.030 0.000 2.888 276 T HA 0.424 4.780 4.350 0.010 0.000 0.288 276 T C -2.246 172.472 174.700 0.032 0.000 1.063 276 T CA -1.892 60.221 62.100 0.021 0.000 1.010 276 T CB 1.874 70.752 68.868 0.017 0.000 1.214 276 T HN 0.228 nan 8.240 nan 0.000 0.533 277 P HA -0.029 nan 4.420 nan 0.000 0.219 277 P C 1.174 178.502 177.300 0.046 0.000 1.146 277 P CA 1.326 64.448 63.100 0.038 0.000 0.808 277 P CB -0.109 31.606 31.700 0.026 0.000 0.779 278 T N -6.095 108.482 114.554 0.038 0.000 3.134 278 T HA 0.227 4.583 4.350 0.010 0.000 0.260 278 T C 0.605 175.332 174.700 0.044 0.000 1.027 278 T CA -0.357 61.766 62.100 0.038 0.000 0.913 278 T CB -0.601 68.281 68.868 0.024 0.000 1.046 278 T HN -0.173 nan 8.240 nan 0.000 0.553 279 S N 4.003 119.736 115.700 0.055 0.000 2.552 279 S HA 0.246 4.722 4.470 0.010 0.000 0.289 279 S C 0.593 175.250 174.600 0.094 0.000 1.304 279 S CA -0.497 57.740 58.200 0.062 0.000 1.063 279 S CB 0.086 63.326 63.200 0.068 0.000 0.848 279 S HN 0.857 nan 8.310 nan 0.000 0.499 280 N N 1.014 119.766 118.700 0.086 0.000 2.671 280 N HA 0.403 5.148 4.740 0.010 0.000 0.303 280 N C 0.348 176.009 175.510 0.252 0.000 1.277 280 N CA -0.943 52.182 53.050 0.125 0.000 0.933 280 N CB -0.198 38.313 38.487 0.041 0.000 1.190 280 N HN 0.272 nan 8.380 nan 0.000 0.600 281 F N -0.557 119.411 119.950 0.030 0.000 2.171 281 F HA -0.088 4.446 4.527 0.011 0.000 0.300 281 F C 2.677 178.413 175.800 -0.106 0.000 1.090 281 F CA 1.062 59.068 58.000 0.010 0.000 1.293 281 F CB -1.215 37.798 39.000 0.021 0.000 1.013 281 F HN 0.613 nan 8.300 nan 0.000 0.486 282 S N -0.525 115.207 115.700 0.053 0.000 2.383 282 S HA -0.195 4.280 4.470 0.010 0.000 0.227 282 S C 1.905 176.433 174.600 -0.119 0.000 1.026 282 S CA 1.225 59.373 58.200 -0.086 0.000 0.981 282 S CB -0.202 62.946 63.200 -0.087 0.000 0.818 282 S HN 0.505 nan 8.310 nan 0.000 0.472 283 Q N -0.044 119.721 119.800 -0.058 0.000 2.230 283 Q HA 0.009 4.355 4.340 0.010 0.000 0.202 283 Q C 2.129 178.057 176.000 -0.121 0.000 0.963 283 Q CA 1.144 56.901 55.803 -0.077 0.000 0.866 283 Q CB -0.253 28.472 28.738 -0.023 0.000 0.931 283 Q HN 0.520 nan 8.270 nan 0.000 0.452 284 L N 1.024 122.188 121.223 -0.100 0.000 2.046 284 L HA -0.174 4.172 4.340 0.010 0.000 0.208 284 L C 2.335 178.935 176.870 -0.450 0.000 1.077 284 L CA 1.766 56.505 54.840 -0.169 0.000 0.747 284 L CB -0.410 41.629 42.059 -0.033 0.000 0.896 284 L HN 0.044 nan 8.230 nan 0.000 0.432 285 R N -0.287 119.807 120.500 -0.677 0.000 2.083 285 R HA -0.186 4.159 4.340 0.010 0.000 0.237 285 R C 2.141 178.069 176.300 -0.620 0.000 1.137 285 R CA 1.613 57.026 56.100 -1.146 0.000 0.951 285 R CB -0.501 29.227 30.300 -0.952 0.000 0.851 285 R HN 0.514 nan 8.270 nan 0.000 0.434 286 A N 0.797 123.379 122.820 -0.397 0.000 1.902 286 A HA -0.109 4.217 4.320 0.010 0.000 0.217 286 A C 2.405 179.785 177.584 -0.341 0.000 1.181 286 A CA 1.763 53.619 52.037 -0.302 0.000 0.623 286 A CB -0.843 18.026 19.000 -0.218 0.000 0.818 286 A HN 0.577 nan 8.150 nan 0.000 0.443 287 A N -0.234 122.392 122.820 -0.324 0.000 1.902 287 A HA 0.147 4.473 4.320 0.010 0.000 0.217 287 A C 2.487 179.860 177.584 -0.352 0.000 1.181 287 A CA 2.151 53.983 52.037 -0.343 0.000 0.623 287 A CB -0.957 17.953 19.000 -0.151 0.000 0.818 287 A HN 1.069 nan 8.150 nan 0.000 0.443 288 A N -0.717 121.885 122.820 -0.364 0.000 1.930 288 A HA 0.073 4.399 4.320 0.010 0.000 0.217 288 A C 2.196 179.660 177.584 -0.201 0.000 1.175 288 A CA 1.581 53.428 52.037 -0.317 0.000 0.627 288 A CB -0.776 18.006 19.000 -0.363 0.000 0.815 288 A HN 0.360 nan 8.150 nan 0.000 0.443 289 V N -0.108 119.666 119.914 -0.234 0.000 2.343 289 V HA -0.270 3.856 4.120 0.010 0.000 0.247 289 V C 2.733 178.728 176.094 -0.165 0.000 1.051 289 V CA 2.337 64.545 62.300 -0.153 0.000 1.036 289 V CB -0.680 31.045 31.823 -0.163 0.000 0.654 289 V HN 0.718 nan 8.190 nan 0.000 0.451 290 Q N 0.248 119.873 119.800 -0.291 0.000 2.119 290 Q HA -0.131 4.215 4.340 0.010 0.000 0.201 290 Q C 2.294 178.144 176.000 -0.250 0.000 0.972 290 Q CA 2.108 57.698 55.803 -0.355 0.000 0.847 290 Q CB -0.339 27.988 28.738 -0.685 0.000 0.903 290 Q HN 0.600 nan 8.270 nan 0.000 0.433 291 S N 0.088 115.663 115.700 -0.208 0.000 2.355 291 S HA -0.103 4.373 4.470 0.010 0.000 0.222 291 S C 1.939 176.551 174.600 0.021 0.000 1.031 291 S CA 0.980 59.186 58.200 0.010 0.000 0.993 291 S CB -0.599 62.634 63.200 0.057 0.000 0.859 291 S HN 0.604 nan 8.310 nan 0.000 0.453 292 A N 1.283 124.131 122.820 0.046 0.000 1.933 292 A HA -0.110 4.216 4.320 0.010 0.000 0.218 292 A C 2.304 179.954 177.584 0.111 0.000 1.175 292 A CA 2.005 54.144 52.037 0.170 0.000 0.628 292 A CB -1.282 17.838 19.000 0.199 0.000 0.814 292 A HN 0.475 nan 8.150 nan 0.000 0.444 293 T N 0.336 114.906 114.554 0.027 0.000 2.708 293 T HA -0.130 4.226 4.350 0.010 0.000 0.266 293 T C 1.516 176.210 174.700 -0.009 0.000 1.037 293 T CA 1.552 63.660 62.100 0.014 0.000 1.146 293 T CB -0.447 68.406 68.868 -0.025 0.000 0.865 293 T HN 0.479 nan 8.240 nan 0.000 0.435 294 D N 1.154 121.540 120.400 -0.023 0.000 2.123 294 D HA -0.046 4.600 4.640 0.010 0.000 0.196 294 D C 2.064 178.298 176.300 -0.111 0.000 0.992 294 D CA 0.936 54.919 54.000 -0.027 0.000 0.833 294 D CB -0.370 40.448 40.800 0.030 0.000 0.954 294 D HN 0.324 nan 8.370 nan 0.000 0.455 295 L N -1.343 119.733 121.223 -0.245 0.000 2.131 295 L HA -0.092 4.254 4.340 0.010 0.000 0.206 295 L C 1.352 177.817 176.870 -0.675 0.000 1.087 295 L CA 0.863 55.343 54.840 -0.600 0.000 0.767 295 L CB -0.019 41.393 42.059 -1.079 0.000 0.917 295 L HN 0.069 nan 8.230 nan 0.000 0.441 296 Y N -1.150 119.170 120.300 0.033 0.000 2.540 296 Y HA 0.499 5.050 4.550 0.002 0.000 0.257 296 Y C 0.924 176.834 175.900 0.017 0.000 1.090 296 Y CA -0.168 57.947 58.100 0.025 0.000 1.242 296 Y CB 0.573 39.049 38.460 0.027 0.000 1.325 296 Y HN 0.023 nan 8.280 nan 0.000 0.544 297 G N 0.509 109.375 108.800 0.110 0.000 2.697 297 G HA2 -0.138 3.828 3.960 0.010 0.000 0.686 297 G HA3 -0.138 3.828 3.960 0.010 0.000 0.686 297 G C 0.677 175.614 174.900 0.063 0.000 1.179 297 G CA -0.197 44.943 45.100 0.067 0.000 0.765 297 G HN 0.417 nan 8.290 nan 0.000 0.649 298 S N -0.964 114.756 115.700 0.033 0.000 2.419 298 S HA -0.092 4.384 4.470 0.010 0.000 0.233 298 S C 2.169 176.784 174.600 0.025 0.000 1.016 298 S CA 2.493 60.706 58.200 0.022 0.000 0.974 298 S CB -0.262 62.941 63.200 0.006 0.000 0.786 298 S HN 2.332 nan 8.310 nan 0.000 0.492 299 T N 0.465 115.036 114.554 0.028 0.000 3.163 299 T HA 0.291 4.647 4.350 0.010 0.000 0.252 299 T C 0.655 175.372 174.700 0.027 0.000 1.056 299 T CA 0.063 62.176 62.100 0.022 0.000 0.947 299 T CB -0.522 68.356 68.868 0.017 0.000 1.016 299 T HN 0.523 nan 8.240 nan 0.000 0.554 300 S N 0.541 116.268 115.700 0.045 0.000 2.593 300 S HA 0.201 4.677 4.470 0.010 0.000 0.269 300 S C 1.267 175.876 174.600 0.015 0.000 1.334 300 S CA -0.500 57.725 58.200 0.042 0.000 1.015 300 S CB 1.397 64.653 63.200 0.095 0.000 0.912 300 S HN 0.284 nan 8.310 nan 0.000 0.541 301 Q N 0.900 120.692 119.800 -0.012 0.000 2.135 301 Q HA -0.159 4.187 4.340 0.010 0.000 0.204 301 Q C 1.605 177.579 176.000 -0.044 0.000 0.981 301 Q CA 2.214 57.997 55.803 -0.033 0.000 0.856 301 Q CB -0.528 28.178 28.738 -0.054 0.000 0.902 301 Q HN 0.886 nan 8.270 nan 0.000 0.425 302 E N -0.870 119.284 120.200 -0.078 0.000 2.051 302 E HA -0.135 4.221 4.350 0.010 0.000 0.192 302 E C 1.979 178.595 176.600 0.027 0.000 0.991 302 E CA 1.497 57.845 56.400 -0.087 0.000 0.799 302 E CB -0.303 29.238 29.700 -0.265 0.000 0.748 302 E HN 0.200 nan 8.360 nan 0.000 0.449 303 V N 0.924 120.876 119.914 0.063 0.000 2.343 303 V HA -0.270 3.856 4.120 0.010 0.000 0.247 303 V C 2.197 178.314 176.094 0.039 0.000 1.051 303 V CA 1.829 64.165 62.300 0.060 0.000 1.036 303 V CB -0.819 31.035 31.823 0.052 0.000 0.654 303 V HN 0.367 nan 8.190 nan 0.000 0.451 304 A N -0.674 122.160 122.820 0.023 0.000 1.930 304 A HA -0.183 4.143 4.320 0.010 0.000 0.217 304 A C 2.475 180.074 177.584 0.024 0.000 1.175 304 A CA 2.106 54.154 52.037 0.019 0.000 0.627 304 A CB -0.573 18.432 19.000 0.008 0.000 0.815 304 A HN 0.499 nan 8.150 nan 0.000 0.443 305 S N -0.513 115.195 115.700 0.014 0.000 2.383 305 S HA -0.101 4.375 4.470 0.010 0.000 0.227 305 S C 1.880 176.509 174.600 0.048 0.000 1.026 305 S CA 1.260 59.465 58.200 0.008 0.000 0.981 305 S CB -0.353 62.832 63.200 -0.025 0.000 0.818 305 S HN 0.346 nan 8.310 nan 0.000 0.472 306 V N 2.135 122.102 119.914 0.088 0.000 2.332 306 V HA -0.219 3.907 4.120 0.010 0.000 0.248 306 V C 2.233 178.469 176.094 0.237 0.000 1.055 306 V CA 1.674 64.086 62.300 0.186 0.000 1.038 306 V CB -0.536 31.392 31.823 0.176 0.000 0.651 306 V HN 0.450 nan 8.190 nan 0.000 0.450 307 K N -0.376 120.104 120.400 0.133 0.000 2.057 307 K HA -0.209 4.117 4.320 0.010 0.000 0.207 307 K C 2.262 178.938 176.600 0.126 0.000 1.049 307 K CA 1.532 57.891 56.287 0.121 0.000 0.931 307 K CB -0.229 32.303 32.500 0.053 0.000 0.714 307 K HN 0.547 nan 8.250 nan 0.000 0.440 308 Q N 0.335 120.185 119.800 0.083 0.000 2.084 308 Q HA -0.132 4.214 4.340 0.010 0.000 0.202 308 Q C 2.211 178.247 176.000 0.060 0.000 0.978 308 Q CA 1.530 57.370 55.803 0.061 0.000 0.844 308 Q CB -0.208 28.549 28.738 0.031 0.000 0.898 308 Q HN 0.345 nan 8.270 nan 0.000 0.426 309 A N 0.336 123.178 122.820 0.036 0.000 1.877 309 A HA -0.156 4.170 4.320 0.010 0.000 0.216 309 A C 1.778 179.298 177.584 -0.107 0.000 1.186 309 A CA 1.198 53.197 52.037 -0.064 0.000 0.620 309 A CB -0.745 18.166 19.000 -0.148 0.000 0.822 309 A HN 0.326 nan 8.150 nan 0.000 0.443 310 F N 0.448 120.404 119.950 0.011 0.000 2.259 310 F HA -0.108 4.424 4.527 0.008 0.000 0.298 310 F C 2.022 177.816 175.800 -0.010 0.000 1.088 310 F CA 1.359 59.352 58.000 -0.012 0.000 1.358 310 F CB -0.204 38.773 39.000 -0.037 0.000 1.040 310 F HN 0.182 nan 8.300 nan 0.000 0.505 311 D N 0.264 120.762 120.400 0.162 0.000 2.123 311 D HA -0.174 4.472 4.640 0.010 0.000 0.196 311 D C 2.342 178.711 176.300 0.115 0.000 0.992 311 D CA 1.404 55.469 54.000 0.109 0.000 0.833 311 D CB -0.571 40.285 40.800 0.092 0.000 0.954 311 D HN 0.234 nan 8.370 nan 0.000 0.455 312 A N 0.468 123.368 122.820 0.133 0.000 1.972 312 A HA -0.115 4.211 4.320 0.010 0.000 0.219 312 A C 2.107 179.880 177.584 0.316 0.000 1.169 312 A CA 1.638 53.815 52.037 0.232 0.000 0.635 312 A CB -0.366 18.779 19.000 0.242 0.000 0.810 312 A HN 0.255 nan 8.150 nan 0.000 0.446 313 V N -4.307 115.687 119.914 0.133 0.000 3.444 313 V HA 0.576 4.702 4.120 0.010 0.000 0.308 313 V C 1.116 176.985 176.094 -0.374 0.000 1.371 313 V CA 0.460 62.778 62.300 0.029 0.000 1.141 313 V CB -0.807 31.034 31.823 0.030 0.000 1.037 313 V HN 1.436 nan 8.190 nan 0.000 0.433 314 G N 0.026 108.639 108.800 -0.311 0.000 2.136 314 G HA2 -0.188 3.778 3.960 0.010 0.000 0.242 314 G HA3 -0.188 3.778 3.960 0.010 0.000 0.242 314 G C -0.060 174.752 174.900 -0.146 0.000 0.989 314 G CA 0.055 44.941 45.100 -0.356 0.000 0.682 314 G HN 0.880 nan 8.290 nan 0.000 0.522 315 V N 2.069 121.940 119.914 -0.071 0.000 2.347 315 V HA 0.529 4.655 4.120 0.010 0.000 0.280 315 V C 0.402 176.470 176.094 -0.044 0.000 1.021 315 V CA -0.708 61.529 62.300 -0.104 0.000 0.847 315 V CB 1.486 33.365 31.823 0.092 0.000 0.990 315 V HN 0.320 nan 8.190 nan 0.000 0.444 316 K N 0.000 120.334 120.400 -0.110 0.000 2.780 316 K HA 0.000 4.326 4.320 0.010 0.000 0.191 316 K CA 0.000 56.242 56.287 -0.074 0.000 0.838 316 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543