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 3fzf_1_A DATA FIRST_RESID 5 DATA SEQUENCE PAVGIDLGTT YSCVGVFQHG KVEIIANDQG NRTTPSYVAF TDTERLIGDA DATA SEQUENCE AKNQVAMNPT NTVFDAKRLI GRRFDDAVVQ SDMKHWPFMV VNDAGRPKVQ DATA SEQUENCE VEYKGETKSF YPEEVSSMVL TKMKEIAEAY LGKTVTNAVV TVPAYFNDSQ DATA SEQUENCE RQATKDAGTI AGLNVLRIIN EPTAAAIAYG LDKKVGAERN VLIFDLGGGT DATA SEQUENCE FDVSILTIED GIFEVKSTAG DTHLGGEDFD NRMVNHFIAE FKRKHKKDIS DATA SEQUENCE ENKRAVRRLR TACERAKRTL SSSTQASIEI DSLYEGIDFY TSITRARFEE DATA SEQUENCE LNADLFRGTL DPVEKALRDA KLDKSQIHDI VLVGGSTRIP KIQKLLQDFF DATA SEQUENCE NGKELNKSIN PDEAVAYGAA VQAAILS 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.308 177.300 0.013 0.000 1.155 5 P CA 0.000 63.105 63.100 0.009 0.000 0.800 5 P CB 0.000 31.704 31.700 0.007 0.000 0.726 6 A N 1.319 124.150 122.820 0.019 0.000 2.398 6 A HA 0.795 5.203 4.320 0.147 0.000 0.301 6 A C -0.251 177.345 177.584 0.020 0.000 1.041 6 A CA -0.576 51.470 52.037 0.015 0.000 0.711 6 A CB 1.740 20.745 19.000 0.008 0.000 1.240 6 A HN 0.725 nan 8.150 nan 0.000 0.420 7 V N -0.148 119.775 119.914 0.013 0.000 2.994 7 V HA 1.009 5.217 4.120 0.147 0.000 0.318 7 V C 0.350 176.445 176.094 0.001 0.000 1.085 7 V CA -0.249 62.057 62.300 0.011 0.000 0.998 7 V CB 1.588 33.418 31.823 0.011 0.000 1.063 7 V HN 1.426 nan 8.190 nan 0.000 0.447 8 G N 1.158 109.956 108.800 -0.003 0.000 2.415 8 G HA2 0.728 4.776 3.960 0.147 0.000 0.327 8 G HA3 0.728 4.776 3.960 0.147 0.000 0.327 8 G C -1.147 173.749 174.900 -0.006 0.000 1.182 8 G CA -0.741 44.354 45.100 -0.007 0.000 0.924 8 G HN 0.775 nan 8.290 nan 0.000 0.470 9 I N 1.648 122.213 120.570 -0.007 0.000 2.418 9 I HA 0.175 4.433 4.170 0.147 0.000 0.287 9 I C -0.984 175.128 176.117 -0.007 0.000 1.008 9 I CA -0.751 60.547 61.300 -0.003 0.000 1.104 9 I CB 2.276 40.275 38.000 -0.001 0.000 1.264 9 I HN 0.350 nan 8.210 nan 0.000 0.438 10 D N 7.779 128.180 120.400 0.002 0.000 2.393 10 D HA 0.130 4.858 4.640 0.147 0.000 0.232 10 D C -0.527 175.777 176.300 0.006 0.000 1.192 10 D CA -0.077 53.922 54.000 -0.002 0.000 0.882 10 D CB 0.768 41.577 40.800 0.016 0.000 1.038 10 D HN 0.350 nan 8.370 nan 0.000 0.499 11 L N 4.419 125.636 121.223 -0.010 0.000 2.342 11 L HA 0.472 4.900 4.340 0.147 0.000 0.285 11 L C 0.513 177.386 176.870 0.005 0.000 1.095 11 L CA -0.274 54.568 54.840 0.003 0.000 0.843 11 L CB 0.203 42.263 42.059 0.002 0.000 1.201 11 L HN 0.419 nan 8.230 nan 0.000 0.445 12 G N 2.261 111.083 108.800 0.037 0.000 2.509 12 G HA2 0.364 4.413 3.960 0.147 0.000 0.328 12 G HA3 0.364 4.413 3.960 0.147 0.000 0.328 12 G C 0.564 175.510 174.900 0.076 0.000 1.194 12 G CA -0.184 44.952 45.100 0.060 0.000 0.967 12 G HN 0.587 nan 8.290 nan 0.000 0.488 13 T N -0.038 114.578 114.554 0.104 0.000 2.809 13 T HA -0.031 4.408 4.350 0.147 0.000 0.260 13 T C 2.389 177.164 174.700 0.125 0.000 1.039 13 T CA 1.972 64.146 62.100 0.123 0.000 1.141 13 T CB -0.158 68.806 68.868 0.160 0.000 0.869 13 T HN 0.464 nan 8.240 nan 0.000 0.437 14 T N -0.521 114.128 114.554 0.159 0.000 3.045 14 T HA 0.256 4.695 4.350 0.147 0.000 0.239 14 T C -0.066 174.617 174.700 -0.027 0.000 1.008 14 T CA 0.278 62.466 62.100 0.146 0.000 1.143 14 T CB 0.018 69.040 68.868 0.257 0.000 0.894 14 T HN 0.229 nan 8.240 nan 0.000 0.451 15 Y N 0.989 121.361 120.300 0.120 0.000 2.485 15 Y HA 0.641 5.277 4.550 0.143 0.000 0.345 15 Y C 0.034 175.968 175.900 0.057 0.000 0.998 15 Y CA -0.938 57.212 58.100 0.083 0.000 1.059 15 Y CB 2.018 40.511 38.460 0.056 0.000 1.234 15 Y HN -0.020 nan 8.280 nan 0.000 0.461 16 S N 0.974 116.782 115.700 0.179 0.000 2.607 16 S HA 0.699 5.257 4.470 0.147 0.000 0.303 16 S C -1.399 173.259 174.600 0.098 0.000 1.086 16 S CA -0.677 57.586 58.200 0.104 0.000 0.995 16 S CB 1.843 65.077 63.200 0.057 0.000 1.084 16 S HN 0.737 nan 8.310 nan 0.000 0.507 17 C N 1.978 121.313 119.300 0.058 0.000 2.880 17 C HA 0.818 5.366 4.460 0.147 0.000 0.320 17 C C -0.875 174.124 174.990 0.015 0.000 1.176 17 C CA -0.305 58.736 59.018 0.038 0.000 1.390 17 C CB 0.689 28.453 27.740 0.040 0.000 1.846 17 C HN 0.752 nan 8.230 nan 0.000 0.478 18 V N 4.896 124.808 119.914 -0.003 0.000 2.680 18 V HA 0.970 5.178 4.120 0.147 0.000 0.309 18 V C 0.159 176.228 176.094 -0.041 0.000 1.052 18 V CA 0.705 62.996 62.300 -0.015 0.000 0.908 18 V CB 1.847 33.663 31.823 -0.012 0.000 1.001 18 V HN 1.309 nan 8.190 nan 0.000 0.431 19 G N 3.555 112.332 108.800 -0.039 0.000 2.571 19 G HA2 0.658 4.706 3.960 0.147 0.000 0.304 19 G HA3 0.658 4.706 3.960 0.147 0.000 0.304 19 G C -1.772 173.096 174.900 -0.053 0.000 1.314 19 G CA -0.515 44.542 45.100 -0.072 0.000 0.975 19 G HN 1.037 nan 8.290 nan 0.000 0.485 20 V N 1.782 121.656 119.914 -0.066 0.000 2.735 20 V HA 0.762 4.970 4.120 0.147 0.000 0.310 20 V C -1.478 174.618 176.094 0.003 0.000 1.061 20 V CA -1.124 61.173 62.300 -0.004 0.000 0.913 20 V CB 1.829 33.672 31.823 0.032 0.000 1.005 20 V HN 0.652 nan 8.190 nan 0.000 0.428 21 F N 6.478 126.367 119.950 -0.100 0.000 2.391 21 F HA 0.678 5.293 4.527 0.146 0.000 0.359 21 F C 0.097 175.843 175.800 -0.090 0.000 1.122 21 F CA 0.137 58.071 58.000 -0.110 0.000 1.120 21 F CB 0.896 39.833 39.000 -0.105 0.000 1.142 21 F HN 0.661 nan 8.300 nan 0.000 0.483 22 Q N 4.348 123.881 119.800 -0.445 0.000 2.426 22 Q HA 0.297 4.725 4.340 0.147 0.000 0.278 22 Q C -0.743 174.995 176.000 -0.438 0.000 1.007 22 Q CA -1.036 54.537 55.803 -0.385 0.000 0.850 22 Q CB 1.375 29.949 28.738 -0.274 0.000 1.427 22 Q HN 0.672 nan 8.270 nan 0.000 0.391 23 H N 0.561 119.512 119.070 -0.198 0.000 2.690 23 H HA -0.215 4.429 4.556 0.147 0.000 0.309 23 H C 0.809 175.984 175.328 -0.255 0.000 1.138 23 H CA 1.581 57.528 56.048 -0.169 0.000 1.142 23 H CB -1.606 28.085 29.762 -0.118 0.000 1.410 23 H HN 1.460 nan 8.280 nan 0.000 0.409 24 G N 0.107 108.699 108.800 -0.347 0.000 2.246 24 G HA2 -0.299 3.749 3.960 0.147 0.000 0.273 24 G HA3 -0.299 3.749 3.960 0.147 0.000 0.273 24 G C 0.063 174.639 174.900 -0.540 0.000 1.055 24 G CA 1.055 45.939 45.100 -0.359 0.000 0.851 24 G HN 0.816 nan 8.290 nan 0.000 0.500 25 K N -1.064 118.689 120.400 -1.078 0.000 2.589 25 K HA 0.491 4.899 4.320 0.147 0.000 0.265 25 K C 0.061 176.253 176.600 -0.680 0.000 0.935 25 K CA -0.430 55.525 56.287 -0.554 0.000 0.850 25 K CB 1.993 34.342 32.500 -0.251 0.000 1.372 25 K HN 0.911 nan 8.250 nan 0.000 0.420 26 V N 0.582 120.238 119.914 -0.430 0.000 2.583 26 V HA 0.510 4.718 4.120 0.147 0.000 0.287 26 V C -0.384 175.528 176.094 -0.304 0.000 1.051 26 V CA -0.129 61.923 62.300 -0.414 0.000 1.010 26 V CB 1.250 32.624 31.823 -0.749 0.000 0.988 26 V HN 0.847 nan 8.190 nan 0.000 0.478 27 E N 5.193 125.255 120.200 -0.229 0.000 2.151 27 E HA 0.471 4.909 4.350 0.147 0.000 0.275 27 E C -0.809 175.660 176.600 -0.219 0.000 0.936 27 E CA -0.748 55.534 56.400 -0.197 0.000 0.777 27 E CB 1.348 30.946 29.700 -0.169 0.000 1.108 27 E HN 0.733 nan 8.360 nan 0.000 0.401 28 I N 6.247 126.708 120.570 -0.182 0.000 2.337 28 I HA 0.206 4.464 4.170 0.147 0.000 0.291 28 I C 0.211 176.196 176.117 -0.220 0.000 1.046 28 I CA -0.497 60.711 61.300 -0.154 0.000 1.324 28 I CB 0.473 38.431 38.000 -0.071 0.000 1.409 28 I HN 0.644 nan 8.210 nan 0.000 0.494 29 I N 5.905 126.331 120.570 -0.240 0.000 2.436 29 I HA 0.161 4.419 4.170 0.147 0.000 0.289 29 I C 1.015 177.034 176.117 -0.164 0.000 1.083 29 I CA -0.135 60.976 61.300 -0.316 0.000 1.372 29 I CB 0.751 38.584 38.000 -0.278 0.000 1.408 29 I HN 0.617 nan 8.210 nan 0.000 0.516 30 A N 6.081 128.811 122.820 -0.149 0.000 2.445 30 A HA 0.244 4.652 4.320 0.147 0.000 0.242 30 A C 0.265 177.833 177.584 -0.028 0.000 1.075 30 A CA -0.463 51.536 52.037 -0.063 0.000 0.777 30 A CB 0.086 19.061 19.000 -0.042 0.000 1.013 30 A HN 0.858 nan 8.150 nan 0.000 0.493 31 N N 0.651 119.346 118.700 -0.008 0.000 2.431 31 N HA 0.110 4.938 4.740 0.147 0.000 0.289 31 N C 0.531 176.048 175.510 0.012 0.000 1.277 31 N CA -0.041 53.012 53.050 0.005 0.000 0.972 31 N CB 0.108 38.599 38.487 0.006 0.000 1.143 31 N HN 0.607 nan 8.380 nan 0.000 0.578 32 D N -1.837 118.569 120.400 0.011 0.000 2.263 32 D HA -0.176 4.553 4.640 0.147 0.000 0.208 32 D C 0.642 176.945 176.300 0.006 0.000 0.971 32 D CA 1.052 55.058 54.000 0.011 0.000 0.867 32 D CB -0.108 40.696 40.800 0.005 0.000 0.929 32 D HN 0.419 nan 8.370 nan 0.000 0.492 33 Q N -0.361 119.440 119.800 0.002 0.000 2.392 33 Q HA 0.182 4.610 4.340 0.147 0.000 0.203 33 Q C 1.446 177.446 176.000 -0.000 0.000 0.917 33 Q CA 0.826 56.628 55.803 -0.001 0.000 0.939 33 Q CB 0.881 29.615 28.738 -0.006 0.000 1.063 33 Q HN 0.591 nan 8.270 nan 0.000 0.516 34 G N 1.215 110.016 108.800 0.002 0.000 2.176 34 G HA2 -0.182 3.867 3.960 0.147 0.000 0.232 34 G HA3 -0.182 3.867 3.960 0.147 0.000 0.232 34 G C 0.006 174.901 174.900 -0.008 0.000 0.986 34 G CA -0.250 44.850 45.100 -0.001 0.000 0.643 34 G HN 0.241 nan 8.290 nan 0.000 0.522 35 N N -0.055 118.642 118.700 -0.004 0.000 2.456 35 N HA 0.485 5.313 4.740 0.147 0.000 0.288 35 N C 1.124 176.629 175.510 -0.008 0.000 1.059 35 N CA -0.484 52.563 53.050 -0.005 0.000 0.946 35 N CB 1.246 39.743 38.487 0.015 0.000 1.150 35 N HN 0.267 nan 8.380 nan 0.000 0.479 36 R N -0.462 120.025 120.500 -0.021 0.000 2.276 36 R HA 0.031 4.459 4.340 0.147 0.000 0.196 36 R C 0.698 176.993 176.300 -0.008 0.000 0.961 36 R CA 0.551 56.634 56.100 -0.029 0.000 1.024 36 R CB 0.156 30.433 30.300 -0.040 0.000 0.940 36 R HN 0.663 nan 8.270 nan 0.000 0.480 37 T N -2.741 111.819 114.554 0.010 0.000 2.940 37 T HA 0.508 4.946 4.350 0.147 0.000 0.288 37 T C -0.242 174.560 174.700 0.170 0.000 1.045 37 T CA -0.678 61.470 62.100 0.079 0.000 1.018 37 T CB 2.634 71.529 68.868 0.046 0.000 1.151 37 T HN -0.215 nan 8.240 nan 0.000 0.529 38 T N 3.003 117.703 114.554 0.243 0.000 3.011 38 T HA 0.513 4.951 4.350 0.147 0.000 0.303 38 T C -2.950 171.800 174.700 0.084 0.000 0.997 38 T CA -0.917 61.275 62.100 0.153 0.000 1.007 38 T CB 1.638 70.541 68.868 0.058 0.000 1.017 38 T HN 0.463 nan 8.240 nan 0.000 0.443 39 P HA 0.075 nan 4.420 nan 0.000 0.263 39 P C -0.135 177.137 177.300 -0.047 0.000 1.175 39 P CA 0.014 62.872 63.100 -0.403 0.000 0.761 39 P CB 0.288 31.685 31.700 -0.506 0.000 0.794 40 S N 2.297 118.023 115.700 0.043 0.000 3.697 40 S HA 0.190 4.748 4.470 0.147 0.000 0.207 40 S C -0.386 174.249 174.600 0.059 0.000 1.459 40 S CA 0.050 58.276 58.200 0.044 0.000 1.122 40 S CB -1.138 62.072 63.200 0.018 0.000 1.311 40 S HN 0.319 nan 8.310 nan 0.000 0.487 41 Y N 0.126 120.344 120.300 -0.137 0.000 2.446 41 Y HA 0.577 5.214 4.550 0.146 0.000 0.345 41 Y C -0.093 175.694 175.900 -0.188 0.000 0.984 41 Y CA -1.143 56.883 58.100 -0.124 0.000 1.058 41 Y CB 1.576 39.951 38.460 -0.141 0.000 1.220 41 Y HN 0.003 nan 8.280 nan 0.000 0.455 42 V N 2.995 122.833 119.914 -0.128 0.000 2.525 42 V HA 0.787 4.995 4.120 0.147 0.000 0.299 42 V C -0.620 175.204 176.094 -0.452 0.000 1.034 42 V CA -0.938 61.155 62.300 -0.345 0.000 0.863 42 V CB 1.449 32.999 31.823 -0.455 0.000 0.999 42 V HN 0.856 nan 8.190 nan 0.000 0.423 43 A N 4.946 127.460 122.820 -0.510 0.000 2.330 43 A HA 0.935 5.343 4.320 0.147 0.000 0.327 43 A C -1.168 176.013 177.584 -0.671 0.000 1.155 43 A CA -0.342 51.465 52.037 -0.384 0.000 0.803 43 A CB 0.750 19.662 19.000 -0.147 0.000 1.208 43 A HN 0.640 nan 8.150 nan 0.000 0.477 44 F N 1.480 121.360 119.950 -0.117 0.000 2.449 44 F HA 0.547 5.161 4.527 0.146 0.000 0.342 44 F C 1.043 176.886 175.800 0.071 0.000 1.127 44 F CA -0.068 57.858 58.000 -0.123 0.000 0.975 44 F CB 2.521 41.402 39.000 -0.198 0.000 1.146 44 F HN 0.728 nan 8.300 nan 0.000 0.444 45 T N -2.228 112.498 114.554 0.287 0.000 2.804 45 T HA 0.294 4.732 4.350 0.147 0.000 0.272 45 T C 0.635 175.487 174.700 0.254 0.000 0.986 45 T CA -0.658 61.571 62.100 0.216 0.000 0.999 45 T CB 1.262 70.204 68.868 0.123 0.000 1.307 45 T HN 0.334 nan 8.240 nan 0.000 0.586 46 D N 0.567 121.059 120.400 0.154 0.000 2.263 46 D HA 0.007 4.735 4.640 0.147 0.000 0.208 46 D C 1.880 178.229 176.300 0.082 0.000 0.971 46 D CA 2.045 56.108 54.000 0.106 0.000 0.867 46 D CB -0.116 40.727 40.800 0.071 0.000 0.929 46 D HN 0.823 nan 8.370 nan 0.000 0.492 47 T N -3.859 110.757 114.554 0.103 0.000 2.969 47 T HA 0.173 4.612 4.350 0.147 0.000 0.258 47 T C 0.498 175.262 174.700 0.106 0.000 0.962 47 T CA -0.386 61.756 62.100 0.070 0.000 0.903 47 T CB 1.063 69.962 68.868 0.052 0.000 1.177 47 T HN 0.310 nan 8.240 nan 0.000 0.511 48 E N 0.175 120.499 120.200 0.206 0.000 2.427 48 E HA 0.409 4.848 4.350 0.147 0.000 0.279 48 E C -1.795 174.968 176.600 0.272 0.000 1.120 48 E CA -1.205 55.337 56.400 0.236 0.000 0.869 48 E CB 1.242 31.003 29.700 0.101 0.000 1.393 48 E HN 0.131 nan 8.360 nan 0.000 0.443 49 R N 1.590 122.154 120.500 0.108 0.000 2.437 49 R HA 0.544 4.972 4.340 0.147 0.000 0.310 49 R C -1.229 174.937 176.300 -0.225 0.000 0.955 49 R CA -0.575 55.390 56.100 -0.225 0.000 0.851 49 R CB 0.982 31.077 30.300 -0.341 0.000 1.161 49 R HN 0.534 nan 8.270 nan 0.000 0.446 50 L N 5.406 126.452 121.223 -0.296 0.000 2.330 50 L HA 0.645 5.073 4.340 0.147 0.000 0.271 50 L C -0.441 176.281 176.870 -0.247 0.000 1.013 50 L CA -0.978 53.740 54.840 -0.203 0.000 0.816 50 L CB 2.011 43.986 42.059 -0.141 0.000 1.287 50 L HN 0.554 nan 8.230 nan 0.000 0.435 51 I N 0.910 121.379 120.570 -0.167 0.000 2.656 51 I HA 0.693 4.952 4.170 0.147 0.000 0.292 51 I C 0.420 176.482 176.117 -0.092 0.000 1.144 51 I CA -0.293 60.920 61.300 -0.145 0.000 1.038 51 I CB 1.949 39.865 38.000 -0.140 0.000 1.244 51 I HN 0.814 nan 8.210 nan 0.000 0.420 52 G N 4.540 113.297 108.800 -0.072 0.000 2.503 52 G HA2 -0.212 3.836 3.960 0.147 0.000 0.235 52 G HA3 -0.212 3.836 3.960 0.147 0.000 0.235 52 G C 0.287 175.121 174.900 -0.110 0.000 1.179 52 G CA 0.209 45.269 45.100 -0.067 0.000 0.944 52 G HN 0.544 nan 8.290 nan 0.000 0.580 53 D N 0.814 121.159 120.400 -0.092 0.000 2.144 53 D HA -0.020 4.708 4.640 0.147 0.000 0.199 53 D C 2.800 179.034 176.300 -0.110 0.000 0.984 53 D CA 2.071 56.007 54.000 -0.107 0.000 0.834 53 D CB -0.534 40.233 40.800 -0.055 0.000 0.955 53 D HN 0.775 nan 8.370 nan 0.000 0.465 54 A N 1.428 124.197 122.820 -0.084 0.000 1.908 54 A HA -0.117 4.291 4.320 0.147 0.000 0.218 54 A C 2.378 179.908 177.584 -0.089 0.000 1.181 54 A CA 2.345 54.337 52.037 -0.075 0.000 0.627 54 A CB -0.662 18.300 19.000 -0.063 0.000 0.818 54 A HN 0.259 nan 8.150 nan 0.000 0.445 55 A N -0.353 122.405 122.820 -0.104 0.000 1.858 55 A HA -0.163 4.245 4.320 0.147 0.000 0.216 55 A C 2.135 179.650 177.584 -0.114 0.000 1.190 55 A CA 2.059 54.045 52.037 -0.086 0.000 0.617 55 A CB -0.503 18.462 19.000 -0.059 0.000 0.827 55 A HN 0.536 nan 8.150 nan 0.000 0.443 56 K N -0.399 119.825 120.400 -0.292 0.000 2.103 56 K HA -0.149 4.260 4.320 0.147 0.000 0.207 56 K C 0.815 177.254 176.600 -0.269 0.000 1.048 56 K CA 1.589 57.555 56.287 -0.534 0.000 0.930 56 K CB -0.131 31.862 32.500 -0.845 0.000 0.716 56 K HN 0.391 nan 8.250 nan 0.000 0.444 57 N N 0.856 119.453 118.700 -0.171 0.000 2.449 57 N HA -0.054 4.775 4.740 0.147 0.000 0.191 57 N C 0.029 175.502 175.510 -0.061 0.000 1.161 57 N CA 0.473 53.460 53.050 -0.104 0.000 0.863 57 N CB 0.760 39.198 38.487 -0.081 0.000 0.980 57 N HN 0.411 nan 8.380 nan 0.000 0.458 58 Q N -2.199 117.571 119.800 -0.050 0.000 2.086 58 Q HA 0.303 4.731 4.340 0.147 0.000 0.220 58 Q C 0.884 176.894 176.000 0.015 0.000 0.792 58 Q CA -0.126 55.669 55.803 -0.012 0.000 1.062 58 Q CB -0.247 28.488 28.738 -0.005 0.000 1.198 58 Q HN -0.163 nan 8.270 nan 0.000 0.466 59 V N 0.849 120.768 119.914 0.008 0.000 2.287 59 V HA -0.304 3.904 4.120 0.147 0.000 0.248 59 V C 2.386 178.520 176.094 0.066 0.000 1.053 59 V CA 2.353 64.688 62.300 0.059 0.000 1.027 59 V CB -0.883 30.968 31.823 0.046 0.000 0.646 59 V HN 0.634 nan 8.190 nan 0.000 0.447 60 A N -0.767 122.076 122.820 0.038 0.000 1.972 60 A HA -0.237 4.171 4.320 0.147 0.000 0.219 60 A C 2.046 179.659 177.584 0.049 0.000 1.169 60 A CA 2.279 54.342 52.037 0.043 0.000 0.635 60 A CB -0.468 18.547 19.000 0.025 0.000 0.810 60 A HN 0.508 nan 8.150 nan 0.000 0.446 61 M N -1.319 118.307 119.600 0.044 0.000 2.419 61 M HA 0.111 4.679 4.480 0.147 0.000 0.264 61 M C 0.830 177.168 176.300 0.063 0.000 1.082 61 M CA 1.051 56.379 55.300 0.046 0.000 1.119 61 M CB -0.110 32.511 32.600 0.035 0.000 1.398 61 M HN 0.442 nan 8.290 nan 0.000 0.453 62 N N -0.739 118.008 118.700 0.079 0.000 2.635 62 N HA 0.177 5.005 4.740 0.147 0.000 0.252 62 N C -2.417 173.177 175.510 0.139 0.000 1.589 62 N CA -0.933 52.178 53.050 0.102 0.000 0.828 62 N CB 0.556 39.098 38.487 0.093 0.000 1.403 62 N HN -0.133 nan 8.380 nan 0.000 0.518 63 P HA -0.076 nan 4.420 nan 0.000 0.220 63 P C 1.399 178.860 177.300 0.269 0.000 1.152 63 P CA 0.981 64.209 63.100 0.213 0.000 0.812 63 P CB 0.180 31.989 31.700 0.181 0.000 0.792 64 T N -0.767 113.915 114.554 0.213 0.000 2.833 64 T HA -0.073 4.365 4.350 0.147 0.000 0.269 64 T C 1.218 176.076 174.700 0.263 0.000 1.054 64 T CA 1.280 63.513 62.100 0.221 0.000 1.135 64 T CB -0.731 68.230 68.868 0.156 0.000 0.869 64 T HN 0.015 nan 8.240 nan 0.000 0.466 65 N N 1.028 119.871 118.700 0.237 0.000 2.282 65 N HA 0.139 4.967 4.740 0.147 0.000 0.240 65 N C -0.793 174.864 175.510 0.245 0.000 1.182 65 N CA -0.014 53.184 53.050 0.247 0.000 0.874 65 N CB 1.179 39.811 38.487 0.241 0.000 1.126 65 N HN 0.297 nan 8.380 nan 0.000 0.516 66 T N 1.058 115.756 114.554 0.240 0.000 2.821 66 T HA 0.331 4.769 4.350 0.147 0.000 0.307 66 T C 0.323 175.114 174.700 0.153 0.000 1.034 66 T CA -0.355 61.859 62.100 0.189 0.000 0.953 66 T CB 1.918 70.927 68.868 0.234 0.000 0.968 66 T HN -0.232 nan 8.240 nan 0.000 0.462 67 V N 5.837 125.636 119.914 -0.192 0.000 2.509 67 V HA 0.746 4.954 4.120 0.147 0.000 0.284 67 V C -0.231 175.579 176.094 -0.474 0.000 1.047 67 V CA -0.562 61.266 62.300 -0.787 0.000 0.952 67 V CB 0.170 31.530 31.823 -0.771 0.000 0.988 67 V HN 0.869 nan 8.190 nan 0.000 0.469 68 F N 0.626 120.120 119.950 -0.761 0.000 2.745 68 F HA 0.687 5.299 4.527 0.142 0.000 0.316 68 F C -0.099 175.376 175.800 -0.541 0.000 1.155 68 F CA -1.259 56.290 58.000 -0.751 0.000 0.937 68 F CB 1.250 39.455 39.000 -1.325 0.000 1.361 68 F HN 0.394 nan 8.300 nan 0.000 0.472 69 D N 0.055 120.287 120.400 -0.280 0.000 2.870 69 D HA -0.184 4.544 4.640 0.147 0.000 0.228 69 D C 1.142 177.267 176.300 -0.291 0.000 1.147 69 D CA 1.034 54.915 54.000 -0.199 0.000 0.757 69 D CB -1.166 39.536 40.800 -0.164 0.000 1.091 69 D HN 0.928 nan 8.370 nan 0.000 0.429 70 A N -0.081 122.578 122.820 -0.269 0.000 2.067 70 A HA -0.156 4.252 4.320 0.147 0.000 0.219 70 A C 2.062 179.628 177.584 -0.029 0.000 1.158 70 A CA 1.773 53.690 52.037 -0.201 0.000 0.661 70 A CB -0.152 18.734 19.000 -0.191 0.000 0.801 70 A HN 0.305 nan 8.150 nan 0.000 0.452 71 K N -0.315 120.114 120.400 0.048 0.000 2.147 71 K HA -0.129 4.279 4.320 0.147 0.000 0.205 71 K C 1.854 178.589 176.600 0.225 0.000 1.049 71 K CA 0.835 57.229 56.287 0.179 0.000 0.936 71 K CB -0.093 32.528 32.500 0.202 0.000 0.722 71 K HN 0.251 nan 8.250 nan 0.000 0.446 72 R N 0.303 120.920 120.500 0.196 0.000 2.193 72 R HA -0.075 4.353 4.340 0.147 0.000 0.229 72 R C 1.843 178.264 176.300 0.201 0.000 1.110 72 R CA 0.910 57.160 56.100 0.250 0.000 0.988 72 R CB -0.116 30.420 30.300 0.394 0.000 0.871 72 R HN 0.336 nan 8.270 nan 0.000 0.458 73 L N -0.412 120.889 121.223 0.130 0.000 2.642 73 L HA 0.279 4.707 4.340 0.147 0.000 0.233 73 L C 1.059 177.956 176.870 0.044 0.000 1.077 73 L CA -0.371 54.531 54.840 0.104 0.000 0.879 73 L CB 0.390 42.506 42.059 0.095 0.000 1.151 73 L HN -0.002 nan 8.230 nan 0.000 0.495 74 I N 1.563 122.147 120.570 0.023 0.000 2.741 74 I HA 0.006 4.264 4.170 0.147 0.000 0.288 74 I C 1.371 177.433 176.117 -0.092 0.000 1.192 74 I CA 1.155 62.453 61.300 -0.004 0.000 1.426 74 I CB 0.465 38.490 38.000 0.041 0.000 1.367 74 I HN 0.416 nan 8.210 nan 0.000 0.563 75 G N 5.818 114.581 108.800 -0.061 0.000 2.175 75 G HA2 -0.304 3.744 3.960 0.147 0.000 0.265 75 G HA3 -0.304 3.744 3.960 0.147 0.000 0.265 75 G C 0.451 175.294 174.900 -0.095 0.000 0.979 75 G CA 0.135 45.176 45.100 -0.098 0.000 0.663 75 G HN 0.648 nan 8.290 nan 0.000 0.533 76 R N -0.285 120.181 120.500 -0.056 0.000 2.596 76 R HA 0.644 5.072 4.340 0.147 0.000 0.267 76 R C 0.745 177.058 176.300 0.022 0.000 1.026 76 R CA -0.846 55.236 56.100 -0.030 0.000 1.087 76 R CB 0.857 31.145 30.300 -0.019 0.000 1.132 76 R HN 0.166 nan 8.270 nan 0.000 0.531 77 R N 0.613 121.130 120.500 0.028 0.000 2.549 77 R HA 0.114 4.543 4.340 0.147 0.000 0.267 77 R C 1.001 177.372 176.300 0.118 0.000 1.045 77 R CA -0.356 55.791 56.100 0.078 0.000 1.115 77 R CB 0.417 30.753 30.300 0.060 0.000 1.121 77 R HN 0.539 nan 8.270 nan 0.000 0.543 78 F N 1.232 121.203 119.950 0.035 0.000 2.134 78 F HA -0.158 4.460 4.527 0.152 0.000 0.299 78 F C 1.237 177.055 175.800 0.030 0.000 1.097 78 F CA 1.705 59.731 58.000 0.044 0.000 1.264 78 F CB 0.226 39.253 39.000 0.045 0.000 1.001 78 F HN 0.455 nan 8.300 nan 0.000 0.479 79 D N 0.585 121.052 120.400 0.112 0.000 2.323 79 D HA -0.064 4.665 4.640 0.147 0.000 0.239 79 D C -0.039 176.235 176.300 -0.044 0.000 1.129 79 D CA 0.248 54.255 54.000 0.013 0.000 0.865 79 D CB -0.732 40.122 40.800 0.091 0.000 0.913 79 D HN 0.318 nan 8.370 nan 0.000 0.517 80 D N 0.584 120.947 120.400 -0.061 0.000 2.417 80 D HA 0.036 4.764 4.640 0.147 0.000 0.250 80 D C 1.331 177.577 176.300 -0.090 0.000 1.166 80 D CA -0.136 53.830 54.000 -0.058 0.000 0.881 80 D CB 1.416 42.191 40.800 -0.041 0.000 1.164 80 D HN 0.016 nan 8.370 nan 0.000 0.467 81 A N 3.786 126.564 122.820 -0.071 0.000 1.971 81 A HA -0.212 4.196 4.320 0.147 0.000 0.222 81 A C 2.243 179.770 177.584 -0.096 0.000 1.182 81 A CA 1.890 53.879 52.037 -0.080 0.000 0.649 81 A CB -0.432 18.531 19.000 -0.062 0.000 0.818 81 A HN 0.546 nan 8.150 nan 0.000 0.458 82 V N -0.915 118.951 119.914 -0.079 0.000 2.407 82 V HA -0.173 4.035 4.120 0.147 0.000 0.245 82 V C 2.516 178.555 176.094 -0.091 0.000 1.041 82 V CA 1.569 63.828 62.300 -0.068 0.000 1.040 82 V CB -0.764 31.047 31.823 -0.019 0.000 0.671 82 V HN 0.371 nan 8.190 nan 0.000 0.455 83 V N 0.022 119.884 119.914 -0.087 0.000 2.231 83 V HA -0.308 3.900 4.120 0.147 0.000 0.248 83 V C 2.683 178.622 176.094 -0.257 0.000 1.054 83 V CA 2.108 64.337 62.300 -0.118 0.000 1.015 83 V CB -0.752 30.965 31.823 -0.177 0.000 0.638 83 V HN 0.525 nan 8.190 nan 0.000 0.444 84 Q N -0.532 119.102 119.800 -0.278 0.000 2.084 84 Q HA -0.175 4.254 4.340 0.147 0.000 0.202 84 Q C 2.539 178.392 176.000 -0.245 0.000 0.978 84 Q CA 1.988 57.623 55.803 -0.279 0.000 0.844 84 Q CB -0.783 27.823 28.738 -0.220 0.000 0.898 84 Q HN 0.621 nan 8.270 nan 0.000 0.426 85 S N 1.025 116.599 115.700 -0.209 0.000 2.351 85 S HA -0.157 4.402 4.470 0.147 0.000 0.220 85 S C 1.380 175.820 174.600 -0.267 0.000 1.035 85 S CA 1.605 59.695 58.200 -0.184 0.000 1.031 85 S CB -0.091 63.027 63.200 -0.136 0.000 0.928 85 S HN 0.285 nan 8.310 nan 0.000 0.433 86 D N 0.970 121.111 120.400 -0.432 0.000 2.144 86 D HA -0.033 4.695 4.640 0.147 0.000 0.200 86 D C 2.007 177.489 176.300 -1.364 0.000 0.978 86 D CA 0.821 54.327 54.000 -0.822 0.000 0.833 86 D CB -0.449 39.790 40.800 -0.936 0.000 0.961 86 D HN 0.439 nan 8.370 nan 0.000 0.470 87 M N 0.795 119.734 119.600 -1.101 0.000 2.116 87 M HA -0.265 4.304 4.480 0.147 0.000 0.255 87 M C 2.058 178.073 176.300 -0.475 0.000 1.075 87 M CA 1.699 56.602 55.300 -0.661 0.000 1.087 87 M CB -0.500 31.928 32.600 -0.286 0.000 1.340 87 M HN 0.076 nan 8.290 nan 0.000 0.402 88 K N -0.807 119.339 120.400 -0.423 0.000 2.360 88 K HA -0.164 4.244 4.320 0.147 0.000 0.201 88 K C 1.110 177.400 176.600 -0.518 0.000 1.046 88 K CA 1.368 57.421 56.287 -0.391 0.000 0.945 88 K CB -0.324 31.955 32.500 -0.368 0.000 0.750 88 K HN 0.532 nan 8.250 nan 0.000 0.464 89 H N -1.171 117.642 119.070 -0.428 0.000 2.586 89 H HA 0.105 4.754 4.556 0.155 0.000 0.273 89 H C -0.322 174.904 175.328 -0.172 0.000 0.997 89 H CA -0.171 55.702 56.048 -0.291 0.000 1.177 89 H CB 0.303 29.892 29.762 -0.289 0.000 1.471 89 H HN 0.182 nan 8.280 nan 0.000 0.538 90 W N 2.198 123.366 121.300 -0.220 0.000 2.520 90 W HA 0.278 5.026 4.660 0.146 0.000 0.323 90 W C -1.791 174.441 176.519 -0.480 0.000 1.062 90 W CA -2.754 54.263 57.345 -0.547 0.000 1.215 90 W CB 0.722 29.407 29.460 -1.291 0.000 1.340 90 W HN -0.021 nan 8.180 nan 0.000 0.516 91 P HA 0.003 nan 4.420 nan 0.000 0.239 91 P C 0.096 177.426 177.300 0.049 0.000 1.188 91 P CA 0.492 63.609 63.100 0.029 0.000 0.794 91 P CB 0.085 31.889 31.700 0.173 0.000 0.937 92 F N -0.767 119.279 119.950 0.161 0.000 2.370 92 F HA 0.561 5.176 4.527 0.146 0.000 0.324 92 F C 0.591 176.460 175.800 0.114 0.000 1.116 92 F CA -2.002 56.061 58.000 0.106 0.000 1.123 92 F CB -0.015 39.013 39.000 0.047 0.000 1.238 92 F HN -0.320 nan 8.300 nan 0.000 0.536 93 M N 2.701 122.491 119.600 0.316 0.000 2.188 93 M HA 0.546 5.114 4.480 0.147 0.000 0.357 93 M C -1.690 174.787 176.300 0.296 0.000 1.204 93 M CA -0.494 54.937 55.300 0.219 0.000 1.095 93 M CB 1.061 33.747 32.600 0.143 0.000 1.604 93 M HN 0.530 nan 8.290 nan 0.000 0.464 94 V N 6.119 126.206 119.914 0.288 0.000 2.370 94 V HA 0.465 4.673 4.120 0.147 0.000 0.279 94 V C -0.329 175.970 176.094 0.341 0.000 1.029 94 V CA -0.657 61.849 62.300 0.342 0.000 0.870 94 V CB 1.399 33.469 31.823 0.411 0.000 0.984 94 V HN 0.721 nan 8.190 nan 0.000 0.451 95 V N 3.992 124.057 119.914 0.251 0.000 2.769 95 V HA 0.472 4.680 4.120 0.147 0.000 0.312 95 V C -0.083 175.969 176.094 -0.071 0.000 1.058 95 V CA -0.793 61.552 62.300 0.075 0.000 0.952 95 V CB 2.322 34.140 31.823 -0.008 0.000 1.019 95 V HN 0.906 nan 8.190 nan 0.000 0.445 96 N N 2.598 120.974 118.700 -0.541 0.000 2.462 96 N HA 0.176 5.005 4.740 0.147 0.000 0.242 96 N C -0.959 174.347 175.510 -0.340 0.000 1.010 96 N CA -0.278 52.258 53.050 -0.858 0.000 0.939 96 N CB 0.945 38.458 38.487 -1.623 0.000 1.127 96 N HN 0.639 nan 8.380 nan 0.000 0.509 97 D N 3.112 123.434 120.400 -0.130 0.000 2.479 97 D HA 0.391 5.120 4.640 0.147 0.000 0.218 97 D C -0.017 176.283 176.300 -0.001 0.000 1.131 97 D CA -0.146 53.831 54.000 -0.038 0.000 0.916 97 D CB -0.034 40.795 40.800 0.048 0.000 1.022 97 D HN 0.640 nan 8.370 nan 0.000 0.515 98 A N 3.121 125.914 122.820 -0.046 0.000 2.560 98 A HA 0.044 4.452 4.320 0.147 0.000 0.299 98 A C 1.623 179.209 177.584 0.004 0.000 1.484 98 A CA 1.562 53.586 52.037 -0.022 0.000 0.749 98 A CB -1.799 17.198 19.000 -0.004 0.000 1.072 98 A HN 1.475 nan 8.150 nan 0.000 0.426 99 G N -1.692 107.110 108.800 0.003 0.000 2.284 99 G HA2 -0.234 3.814 3.960 0.147 0.000 0.230 99 G HA3 -0.234 3.814 3.960 0.147 0.000 0.230 99 G C 0.226 175.208 174.900 0.136 0.000 1.021 99 G CA 0.457 45.598 45.100 0.068 0.000 0.619 99 G HN 1.246 nan 8.290 nan 0.000 0.510 100 R N 1.442 122.019 120.500 0.128 0.000 2.474 100 R HA 0.515 4.943 4.340 0.147 0.000 0.295 100 R C -2.681 173.786 176.300 0.279 0.000 0.980 100 R CA -1.768 54.446 56.100 0.190 0.000 0.934 100 R CB 1.882 32.262 30.300 0.133 0.000 1.101 100 R HN 0.166 nan 8.270 nan 0.000 0.469 101 P HA 0.212 nan 4.420 nan 0.000 0.277 101 P C -0.911 176.561 177.300 0.287 0.000 1.240 101 P CA -0.274 63.075 63.100 0.414 0.000 0.798 101 P CB 1.051 32.963 31.700 0.353 0.000 0.979 102 K N 0.481 120.998 120.400 0.195 0.000 2.512 102 K HA 0.543 4.951 4.320 0.147 0.000 0.263 102 K C -1.394 175.245 176.600 0.066 0.000 0.966 102 K CA -1.077 55.232 56.287 0.037 0.000 0.851 102 K CB 2.508 34.922 32.500 -0.144 0.000 1.395 102 K HN 0.080 nan 8.250 nan 0.000 0.440 103 V N 2.389 122.307 119.914 0.007 0.000 2.350 103 V HA 0.188 4.396 4.120 0.147 0.000 0.285 103 V C -0.459 175.629 176.094 -0.010 0.000 1.014 103 V CA -0.570 61.752 62.300 0.037 0.000 0.831 103 V CB 1.360 33.145 31.823 -0.063 0.000 1.000 103 V HN 0.676 nan 8.190 nan 0.000 0.433 104 Q N 5.328 125.144 119.800 0.027 0.000 2.278 104 Q HA 0.719 5.147 4.340 0.147 0.000 0.257 104 Q C -0.910 175.100 176.000 0.015 0.000 0.928 104 Q CA -0.415 55.371 55.803 -0.028 0.000 0.932 104 Q CB 1.874 30.599 28.738 -0.022 0.000 1.221 104 Q HN 0.687 nan 8.270 nan 0.000 0.434 105 V N 0.249 120.136 119.914 -0.045 0.000 3.141 105 V HA 0.622 4.830 4.120 0.147 0.000 0.312 105 V C -1.046 175.062 176.094 0.023 0.000 1.157 105 V CA -1.088 61.213 62.300 0.002 0.000 1.041 105 V CB 2.224 33.996 31.823 -0.085 0.000 1.071 105 V HN 0.769 nan 8.190 nan 0.000 0.441 106 E N 1.607 121.866 120.200 0.098 0.000 2.134 106 E HA 0.450 4.888 4.350 0.147 0.000 0.278 106 E C -1.875 174.876 176.600 0.253 0.000 0.959 106 E CA -0.225 56.253 56.400 0.130 0.000 0.783 106 E CB 2.035 31.800 29.700 0.110 0.000 1.095 106 E HN 0.763 nan 8.360 nan 0.000 0.399 107 Y N 2.316 122.656 120.300 0.067 0.000 2.331 107 Y HA 0.154 4.792 4.550 0.148 0.000 0.326 107 Y C -0.156 175.802 175.900 0.097 0.000 1.020 107 Y CA -1.561 56.620 58.100 0.135 0.000 1.136 107 Y CB 0.752 39.297 38.460 0.141 0.000 1.157 107 Y HN 0.522 nan 8.280 nan 0.000 0.444 108 K N 4.750 125.155 120.400 0.009 0.000 3.156 108 K HA -0.226 4.182 4.320 0.147 0.000 0.266 108 K C 0.903 177.468 176.600 -0.058 0.000 0.966 108 K CA 1.080 57.296 56.287 -0.119 0.000 0.719 108 K CB -1.576 30.718 32.500 -0.344 0.000 1.333 108 K HN 1.391 nan 8.250 nan 0.000 0.468 109 G N -0.210 108.598 108.800 0.015 0.000 2.189 109 G HA2 -0.333 3.715 3.960 0.147 0.000 0.267 109 G HA3 -0.333 3.715 3.960 0.147 0.000 0.267 109 G C -0.175 174.729 174.900 0.007 0.000 0.975 109 G CA 0.955 46.063 45.100 0.014 0.000 0.644 109 G HN 0.526 nan 8.290 nan 0.000 0.537 110 E N -0.100 120.104 120.200 0.007 0.000 2.238 110 E HA 0.525 4.964 4.350 0.147 0.000 0.267 110 E C -0.055 176.551 176.600 0.009 0.000 0.887 110 E CA -0.461 55.934 56.400 -0.008 0.000 0.769 110 E CB 1.590 31.267 29.700 -0.040 0.000 1.187 110 E HN 0.062 nan 8.360 nan 0.000 0.416 111 T N 2.977 117.521 114.554 -0.016 0.000 2.853 111 T HA 0.088 4.527 4.350 0.147 0.000 0.298 111 T C -0.640 174.006 174.700 -0.089 0.000 0.978 111 T CA 0.099 62.177 62.100 -0.037 0.000 1.152 111 T CB -0.026 68.817 68.868 -0.042 0.000 0.914 111 T HN 0.157 nan 8.240 nan 0.000 0.539 112 K N 3.203 123.520 120.400 -0.138 0.000 2.469 112 K HA 0.525 4.933 4.320 0.147 0.000 0.254 112 K C -0.816 175.492 176.600 -0.486 0.000 0.939 112 K CA -0.767 55.331 56.287 -0.315 0.000 0.812 112 K CB 2.209 34.554 32.500 -0.259 0.000 1.301 112 K HN 0.709 nan 8.250 nan 0.000 0.433 113 S N 0.909 116.183 115.700 -0.708 0.000 2.542 113 S HA 0.817 5.375 4.470 0.147 0.000 0.293 113 S C -0.859 173.140 174.600 -1.002 0.000 1.089 113 S CA -0.779 57.017 58.200 -0.672 0.000 0.961 113 S CB 0.829 63.794 63.200 -0.392 0.000 1.062 113 S HN 0.356 nan 8.310 nan 0.000 0.483 114 F N 0.792 120.550 119.950 -0.320 0.000 2.547 114 F HA 0.455 5.070 4.527 0.146 0.000 0.316 114 F C -0.405 175.234 175.800 -0.268 0.000 1.121 114 F CA -1.063 56.768 58.000 -0.281 0.000 0.911 114 F CB 1.181 40.064 39.000 -0.196 0.000 1.179 114 F HN 0.614 nan 8.300 nan 0.000 0.443 115 Y N 2.955 123.324 120.300 0.115 0.000 2.550 115 Y HA 0.071 4.709 4.550 0.146 0.000 0.343 115 Y C -1.356 174.584 175.900 0.066 0.000 1.245 115 Y CA -1.116 57.028 58.100 0.072 0.000 1.462 115 Y CB 0.115 38.606 38.460 0.050 0.000 1.340 115 Y HN 0.426 nan 8.280 nan 0.000 0.604 116 P HA -0.206 nan 4.420 nan 0.000 0.219 116 P C 0.926 178.269 177.300 0.073 0.000 1.146 116 P CA 1.709 64.856 63.100 0.078 0.000 0.808 116 P CB 0.193 31.930 31.700 0.062 0.000 0.779 117 E N 0.633 120.904 120.200 0.117 0.000 2.051 117 E HA -0.203 4.235 4.350 0.147 0.000 0.192 117 E C 1.729 178.381 176.600 0.087 0.000 0.991 117 E CA 1.218 57.670 56.400 0.087 0.000 0.799 117 E CB -1.004 28.739 29.700 0.072 0.000 0.748 117 E HN 0.410 nan 8.360 nan 0.000 0.449 118 E N 1.139 121.423 120.200 0.141 0.000 2.051 118 E HA -0.125 4.313 4.350 0.147 0.000 0.192 118 E C 2.433 179.052 176.600 0.031 0.000 0.991 118 E CA 1.392 57.868 56.400 0.127 0.000 0.799 118 E CB -0.155 29.691 29.700 0.244 0.000 0.748 118 E HN 0.059 nan 8.360 nan 0.000 0.449 119 V N 1.293 121.208 119.914 0.000 0.000 2.332 119 V HA -0.258 3.950 4.120 0.147 0.000 0.248 119 V C 2.264 178.312 176.094 -0.078 0.000 1.055 119 V CA 1.982 64.224 62.300 -0.097 0.000 1.038 119 V CB -0.438 31.308 31.823 -0.128 0.000 0.651 119 V HN 0.193 nan 8.190 nan 0.000 0.450 120 S N 0.335 116.016 115.700 -0.032 0.000 2.453 120 S HA -0.138 4.420 4.470 0.147 0.000 0.231 120 S C 2.184 176.778 174.600 -0.010 0.000 1.005 120 S CA 1.350 59.539 58.200 -0.018 0.000 0.949 120 S CB -0.262 62.947 63.200 0.015 0.000 0.774 120 S HN 0.824 nan 8.310 nan 0.000 0.510 121 S N 1.619 117.319 115.700 -0.001 0.000 2.428 121 S HA -0.003 4.555 4.470 0.147 0.000 0.230 121 S C 1.811 176.400 174.600 -0.019 0.000 1.014 121 S CA 0.674 58.876 58.200 0.003 0.000 0.957 121 S CB -0.438 62.776 63.200 0.024 0.000 0.784 121 S HN 0.413 nan 8.310 nan 0.000 0.499 122 M N 1.042 120.611 119.600 -0.050 0.000 2.099 122 M HA -0.041 4.528 4.480 0.147 0.000 0.262 122 M C 2.290 178.546 176.300 -0.074 0.000 1.067 122 M CA 1.504 56.754 55.300 -0.083 0.000 1.124 122 M CB -0.726 31.780 32.600 -0.155 0.000 1.353 122 M HN 0.224 nan 8.290 nan 0.000 0.410 123 V N 0.917 120.790 119.914 -0.069 0.000 2.287 123 V HA -0.281 3.928 4.120 0.147 0.000 0.248 123 V C 2.321 178.400 176.094 -0.025 0.000 1.053 123 V CA 1.820 64.091 62.300 -0.047 0.000 1.027 123 V CB -0.766 31.034 31.823 -0.038 0.000 0.646 123 V HN 0.460 nan 8.190 nan 0.000 0.447 124 L N -0.505 120.709 121.223 -0.016 0.000 2.083 124 L HA -0.178 4.250 4.340 0.147 0.000 0.209 124 L C 2.662 179.528 176.870 -0.006 0.000 1.083 124 L CA 1.907 56.743 54.840 -0.006 0.000 0.752 124 L CB -0.916 41.144 42.059 0.001 0.000 0.899 124 L HN 0.359 nan 8.230 nan 0.000 0.433 125 T N -0.529 114.018 114.554 -0.011 0.000 2.652 125 T HA -0.277 4.162 4.350 0.147 0.000 0.267 125 T C 1.898 176.590 174.700 -0.012 0.000 1.039 125 T CA 1.861 63.955 62.100 -0.010 0.000 1.153 125 T CB -0.148 68.711 68.868 -0.015 0.000 0.863 125 T HN 0.126 nan 8.240 nan 0.000 0.428 126 K N 0.719 121.106 120.400 -0.023 0.000 2.074 126 K HA -0.082 4.327 4.320 0.147 0.000 0.209 126 K C 2.141 178.737 176.600 -0.007 0.000 1.048 126 K CA 1.440 57.715 56.287 -0.021 0.000 0.926 126 K CB -0.311 32.168 32.500 -0.035 0.000 0.713 126 K HN 0.136 nan 8.250 nan 0.000 0.444 127 M N 1.057 120.654 119.600 -0.004 0.000 2.099 127 M HA -0.090 4.479 4.480 0.147 0.000 0.262 127 M C 2.068 178.372 176.300 0.007 0.000 1.067 127 M CA 1.631 56.933 55.300 0.003 0.000 1.124 127 M CB -1.111 31.491 32.600 0.004 0.000 1.353 127 M HN 0.224 nan 8.290 nan 0.000 0.410 128 K N 0.744 121.149 120.400 0.007 0.000 2.052 128 K HA -0.244 4.164 4.320 0.147 0.000 0.215 128 K C 1.775 178.385 176.600 0.016 0.000 1.053 128 K CA 2.121 58.415 56.287 0.011 0.000 0.934 128 K CB -0.122 32.383 32.500 0.008 0.000 0.717 128 K HN 0.430 nan 8.250 nan 0.000 0.450 129 E N 0.149 120.356 120.200 0.012 0.000 2.150 129 E HA -0.150 4.289 4.350 0.147 0.000 0.193 129 E C 2.096 178.711 176.600 0.025 0.000 0.985 129 E CA 1.102 57.510 56.400 0.015 0.000 0.814 129 E CB -0.065 29.639 29.700 0.006 0.000 0.752 129 E HN 0.393 nan 8.360 nan 0.000 0.466 130 I N 0.858 121.441 120.570 0.022 0.000 2.315 130 I HA -0.246 4.012 4.170 0.147 0.000 0.248 130 I C 2.405 178.556 176.117 0.058 0.000 1.117 130 I CA 0.921 62.239 61.300 0.030 0.000 1.404 130 I CB -0.123 37.885 38.000 0.013 0.000 1.071 130 I HN 0.087 nan 8.210 nan 0.000 0.419 131 A N 0.035 122.888 122.820 0.055 0.000 1.970 131 A HA -0.127 4.281 4.320 0.147 0.000 0.216 131 A C 2.157 179.804 177.584 0.105 0.000 1.170 131 A CA 1.018 53.109 52.037 0.090 0.000 0.645 131 A CB -0.375 18.659 19.000 0.057 0.000 0.816 131 A HN 0.379 nan 8.150 nan 0.000 0.447 132 E N -0.045 120.192 120.200 0.062 0.000 2.106 132 E HA -0.083 4.355 4.350 0.147 0.000 0.192 132 E C 2.235 178.859 176.600 0.041 0.000 0.984 132 E CA 0.866 57.291 56.400 0.042 0.000 0.806 132 E CB -0.212 29.503 29.700 0.025 0.000 0.750 132 E HN 0.619 nan 8.360 nan 0.000 0.458 133 A N 0.728 123.582 122.820 0.056 0.000 1.897 133 A HA -0.185 4.223 4.320 0.147 0.000 0.215 133 A C 2.005 179.634 177.584 0.074 0.000 1.181 133 A CA 1.065 53.132 52.037 0.051 0.000 0.620 133 A CB -0.720 18.310 19.000 0.050 0.000 0.821 133 A HN 0.358 nan 8.150 nan 0.000 0.443 134 Y N 0.582 120.878 120.300 -0.006 0.000 2.114 134 Y HA -0.192 4.447 4.550 0.148 0.000 0.282 134 Y C 1.855 177.752 175.900 -0.006 0.000 1.165 134 Y CA 2.124 60.221 58.100 -0.007 0.000 1.148 134 Y CB -0.217 38.237 38.460 -0.009 0.000 0.972 134 Y HN 0.207 nan 8.280 nan 0.000 0.504 135 L N -1.288 119.902 121.223 -0.055 0.000 2.375 135 L HA 0.175 4.603 4.340 0.147 0.000 0.215 135 L C 1.784 178.589 176.870 -0.109 0.000 1.108 135 L CA 0.656 55.418 54.840 -0.131 0.000 0.830 135 L CB -0.624 41.442 42.059 0.012 0.000 0.959 135 L HN 0.447 nan 8.230 nan 0.000 0.457 136 G N 1.077 109.838 108.800 -0.065 0.000 2.198 136 G HA2 -0.244 3.804 3.960 0.147 0.000 0.260 136 G HA3 -0.244 3.804 3.960 0.147 0.000 0.260 136 G C 0.049 174.929 174.900 -0.034 0.000 1.025 136 G CA 0.304 45.373 45.100 -0.050 0.000 0.769 136 G HN 0.267 nan 8.290 nan 0.000 0.507 137 K N -0.326 120.061 120.400 -0.022 0.000 2.435 137 K HA 0.532 4.940 4.320 0.147 0.000 0.251 137 K C -0.013 176.587 176.600 0.000 0.000 0.954 137 K CA -0.751 55.529 56.287 -0.011 0.000 0.820 137 K CB 1.272 33.766 32.500 -0.011 0.000 1.292 137 K HN 0.034 nan 8.250 nan 0.000 0.436 138 T N 1.315 115.870 114.554 0.001 0.000 2.902 138 T HA 0.141 4.580 4.350 0.147 0.000 0.301 138 T C -0.037 174.669 174.700 0.009 0.000 1.012 138 T CA 0.012 62.116 62.100 0.006 0.000 1.151 138 T CB 0.175 69.046 68.868 0.005 0.000 0.946 138 T HN 0.149 nan 8.240 nan 0.000 0.542 139 V N 3.787 123.708 119.914 0.013 0.000 2.495 139 V HA 0.555 4.763 4.120 0.147 0.000 0.298 139 V C 0.979 177.080 176.094 0.012 0.000 1.031 139 V CA -0.352 61.957 62.300 0.015 0.000 0.871 139 V CB 1.778 33.613 31.823 0.021 0.000 0.988 139 V HN 1.113 nan 8.190 nan 0.000 0.432 140 T N 1.442 116.002 114.554 0.010 0.000 3.177 140 T HA 0.134 4.572 4.350 0.147 0.000 0.262 140 T C 0.602 175.306 174.700 0.007 0.000 0.959 140 T CA -0.083 62.022 62.100 0.009 0.000 0.996 140 T CB 0.067 68.940 68.868 0.008 0.000 1.185 140 T HN 0.470 nan 8.240 nan 0.000 0.486 141 N N 2.796 121.500 118.700 0.007 0.000 2.452 141 N HA 0.599 5.428 4.740 0.147 0.000 0.266 141 N C -0.626 174.886 175.510 0.004 0.000 1.209 141 N CA 0.360 53.413 53.050 0.005 0.000 0.929 141 N CB 1.155 39.644 38.487 0.003 0.000 1.063 141 N HN 0.698 nan 8.380 nan 0.000 0.472 142 A N 1.701 124.522 122.820 0.002 0.000 2.475 142 A HA 0.619 5.027 4.320 0.147 0.000 0.301 142 A C -0.767 176.814 177.584 -0.006 0.000 1.059 142 A CA -0.671 51.365 52.037 -0.001 0.000 0.710 142 A CB 1.258 20.258 19.000 0.001 0.000 1.288 142 A HN 0.341 nan 8.150 nan 0.000 0.408 143 V N 1.868 121.775 119.914 -0.011 0.000 2.407 143 V HA 0.478 4.687 4.120 0.147 0.000 0.278 143 V C -0.297 175.786 176.094 -0.019 0.000 1.037 143 V CA -0.288 62.001 62.300 -0.018 0.000 0.900 143 V CB 1.347 33.153 31.823 -0.027 0.000 0.983 143 V HN 0.650 nan 8.190 nan 0.000 0.459 144 V N 4.217 124.118 119.914 -0.022 0.000 2.555 144 V HA 0.593 4.801 4.120 0.147 0.000 0.302 144 V C 0.248 176.316 176.094 -0.044 0.000 1.038 144 V CA -0.534 61.752 62.300 -0.024 0.000 0.887 144 V CB 2.291 34.108 31.823 -0.010 0.000 0.991 144 V HN 0.991 nan 8.190 nan 0.000 0.434 145 T N 1.614 116.131 114.554 -0.063 0.000 2.895 145 T HA 0.839 5.277 4.350 0.147 0.000 0.283 145 T C -0.392 174.211 174.700 -0.162 0.000 1.014 145 T CA -0.625 61.412 62.100 -0.105 0.000 1.037 145 T CB 1.764 70.568 68.868 -0.107 0.000 1.006 145 T HN 0.866 nan 8.240 nan 0.000 0.468 146 V N -1.551 118.218 119.914 -0.242 0.000 3.126 146 V HA 0.815 5.023 4.120 0.147 0.000 0.314 146 V C -3.125 172.605 176.094 -0.606 0.000 1.138 146 V CA -3.449 58.553 62.300 -0.497 0.000 1.034 146 V CB 1.291 32.867 31.823 -0.413 0.000 1.075 146 V HN 0.683 nan 8.190 nan 0.000 0.442 147 P HA 0.234 nan 4.420 nan 0.000 0.269 147 P C 0.646 177.564 177.300 -0.636 0.000 1.209 147 P CA 0.578 63.126 63.100 -0.920 0.000 0.776 147 P CB 0.855 31.594 31.700 -1.602 0.000 0.876 148 A N 3.056 125.650 122.820 -0.377 0.000 2.076 148 A HA -0.198 4.210 4.320 0.147 0.000 0.220 148 A C 1.306 178.874 177.584 -0.027 0.000 1.160 148 A CA 1.571 53.522 52.037 -0.143 0.000 0.653 148 A CB -1.516 17.458 19.000 -0.043 0.000 0.801 148 A HN 0.742 nan 8.150 nan 0.000 0.455 149 Y N -3.926 116.419 120.300 0.075 0.000 2.470 149 Y HA 0.539 5.185 4.550 0.160 0.000 0.284 149 Y C 0.189 176.243 175.900 0.257 0.000 1.188 149 Y CA -1.903 56.274 58.100 0.128 0.000 1.269 149 Y CB -1.190 37.331 38.460 0.101 0.000 1.094 149 Y HN 0.135 nan 8.280 nan 0.000 0.518 150 F N 4.148 124.030 119.950 -0.114 0.000 2.467 150 F HA 0.099 4.710 4.527 0.141 0.000 0.362 150 F C 0.772 176.584 175.800 0.019 0.000 1.090 150 F CA -1.142 56.837 58.000 -0.035 0.000 1.202 150 F CB 0.470 39.400 39.000 -0.116 0.000 1.113 150 F HN 0.257 nan 8.300 nan 0.000 0.541 151 N N 1.979 120.736 118.700 0.094 0.000 2.347 151 N HA -0.003 4.825 4.740 0.147 0.000 0.253 151 N C 0.423 175.945 175.510 0.021 0.000 1.274 151 N CA -0.393 52.686 53.050 0.048 0.000 0.941 151 N CB 0.365 38.863 38.487 0.019 0.000 1.200 151 N HN 0.408 nan 8.380 nan 0.000 0.514 152 D N -0.790 119.621 120.400 0.017 0.000 2.158 152 D HA -0.191 4.537 4.640 0.147 0.000 0.197 152 D C 1.618 177.913 176.300 -0.008 0.000 0.995 152 D CA 1.576 55.584 54.000 0.013 0.000 0.846 152 D CB -0.478 40.328 40.800 0.009 0.000 0.941 152 D HN 0.631 nan 8.370 nan 0.000 0.456 153 S N -0.181 115.500 115.700 -0.032 0.000 2.383 153 S HA -0.164 4.394 4.470 0.147 0.000 0.227 153 S C 1.814 176.368 174.600 -0.077 0.000 1.026 153 S CA 1.083 59.253 58.200 -0.049 0.000 0.981 153 S CB -0.030 63.138 63.200 -0.053 0.000 0.818 153 S HN 0.250 nan 8.310 nan 0.000 0.472 154 Q N 0.141 119.856 119.800 -0.142 0.000 2.083 154 Q HA 0.048 4.476 4.340 0.147 0.000 0.198 154 Q C 2.558 178.533 176.000 -0.041 0.000 0.969 154 Q CA 1.043 56.682 55.803 -0.273 0.000 0.838 154 Q CB -0.139 28.116 28.738 -0.804 0.000 0.900 154 Q HN 0.512 nan 8.270 nan 0.000 0.436 155 R N 0.391 120.932 120.500 0.069 0.000 2.083 155 R HA -0.201 4.227 4.340 0.147 0.000 0.237 155 R C 2.337 178.677 176.300 0.066 0.000 1.137 155 R CA 1.565 57.744 56.100 0.131 0.000 0.951 155 R CB -0.158 30.201 30.300 0.099 0.000 0.851 155 R HN 0.133 nan 8.270 nan 0.000 0.434 156 Q N 0.563 120.379 119.800 0.027 0.000 2.050 156 Q HA -0.100 4.328 4.340 0.147 0.000 0.202 156 Q C 1.957 177.962 176.000 0.008 0.000 0.980 156 Q CA 2.129 57.939 55.803 0.011 0.000 0.840 156 Q CB -0.360 28.376 28.738 -0.004 0.000 0.898 156 Q HN 0.354 nan 8.270 nan 0.000 0.424 157 A N -0.895 121.922 122.820 -0.004 0.000 1.986 157 A HA -0.211 4.197 4.320 0.147 0.000 0.220 157 A C 2.241 179.843 177.584 0.030 0.000 1.171 157 A CA 2.085 54.121 52.037 -0.002 0.000 0.640 157 A CB -0.928 18.059 19.000 -0.023 0.000 0.811 157 A HN 0.501 nan 8.150 nan 0.000 0.451 158 T N -0.964 113.626 114.554 0.060 0.000 2.896 158 T HA -0.048 4.390 4.350 0.147 0.000 0.263 158 T C 1.961 176.692 174.700 0.052 0.000 1.050 158 T CA 1.422 63.572 62.100 0.084 0.000 1.140 158 T CB -0.058 68.902 68.868 0.154 0.000 0.877 158 T HN 0.610 nan 8.240 nan 0.000 0.457 159 K N 0.892 121.316 120.400 0.041 0.000 2.031 159 K HA -0.129 4.279 4.320 0.147 0.000 0.205 159 K C 1.717 178.330 176.600 0.021 0.000 1.049 159 K CA 1.399 57.702 56.287 0.026 0.000 0.939 159 K CB -0.067 32.445 32.500 0.021 0.000 0.717 159 K HN 0.098 nan 8.250 nan 0.000 0.438 160 D N 0.806 121.217 120.400 0.018 0.000 2.133 160 D HA -0.186 4.542 4.640 0.147 0.000 0.195 160 D C 1.773 178.087 176.300 0.023 0.000 0.997 160 D CA 1.471 55.480 54.000 0.015 0.000 0.840 160 D CB -0.299 40.505 40.800 0.006 0.000 0.947 160 D HN 0.369 nan 8.370 nan 0.000 0.452 161 A N 0.690 123.527 122.820 0.029 0.000 1.940 161 A HA -0.064 4.345 4.320 0.147 0.000 0.219 161 A C 2.395 179.994 177.584 0.025 0.000 1.176 161 A CA 2.204 54.261 52.037 0.032 0.000 0.631 161 A CB -1.051 17.971 19.000 0.037 0.000 0.814 161 A HN 0.325 nan 8.150 nan 0.000 0.446 162 G N -1.328 107.485 108.800 0.022 0.000 2.402 162 G HA2 -0.092 3.956 3.960 0.147 0.000 0.216 162 G HA3 -0.092 3.956 3.960 0.147 0.000 0.216 162 G C 1.565 176.474 174.900 0.016 0.000 1.162 162 G CA 1.557 46.667 45.100 0.017 0.000 0.777 162 G HN 0.426 nan 8.290 nan 0.000 0.539 163 T N 1.701 116.265 114.554 0.017 0.000 2.684 163 T HA -0.113 4.325 4.350 0.147 0.000 0.267 163 T C 2.374 177.086 174.700 0.020 0.000 1.036 163 T CA 1.210 63.320 62.100 0.016 0.000 1.148 163 T CB -0.228 68.649 68.868 0.015 0.000 0.863 163 T HN 0.265 nan 8.240 nan 0.000 0.436 164 I N 1.461 122.046 120.570 0.025 0.000 2.335 164 I HA -0.157 4.101 4.170 0.147 0.000 0.251 164 I C 2.645 178.778 176.117 0.027 0.000 1.129 164 I CA 1.009 62.327 61.300 0.031 0.000 1.402 164 I CB -0.413 37.613 38.000 0.042 0.000 1.069 164 I HN 0.178 nan 8.210 nan 0.000 0.424 165 A N 0.490 123.322 122.820 0.021 0.000 2.235 165 A HA 0.280 4.688 4.320 0.147 0.000 0.208 165 A C 1.817 179.409 177.584 0.014 0.000 1.172 165 A CA 0.777 52.823 52.037 0.015 0.000 0.786 165 A CB -0.741 18.265 19.000 0.010 0.000 0.804 165 A HN 0.599 nan 8.150 nan 0.000 0.479 166 G N -1.287 107.523 108.800 0.016 0.000 2.137 166 G HA2 -0.195 3.854 3.960 0.147 0.000 0.237 166 G HA3 -0.195 3.854 3.960 0.147 0.000 0.237 166 G C -0.073 174.834 174.900 0.012 0.000 1.002 166 G CA 0.275 45.383 45.100 0.014 0.000 0.702 166 G HN 0.437 nan 8.290 nan 0.000 0.515 167 L N 0.037 121.267 121.223 0.011 0.000 2.325 167 L HA 0.473 4.901 4.340 0.147 0.000 0.279 167 L C 0.428 177.303 176.870 0.009 0.000 1.054 167 L CA -1.136 53.710 54.840 0.009 0.000 0.804 167 L CB 1.443 43.507 42.059 0.009 0.000 1.200 167 L HN 0.144 nan 8.230 nan 0.000 0.436 168 N N 2.025 120.730 118.700 0.007 0.000 2.469 168 N HA 0.156 4.984 4.740 0.147 0.000 0.239 168 N C -0.865 174.647 175.510 0.004 0.000 1.053 168 N CA -0.383 52.670 53.050 0.006 0.000 0.937 168 N CB 0.880 39.370 38.487 0.005 0.000 1.163 168 N HN 0.259 nan 8.380 nan 0.000 0.509 169 V N 6.087 126.004 119.914 0.004 0.000 2.390 169 V HA 0.004 4.212 4.120 0.147 0.000 0.260 169 V C 1.855 177.949 176.094 -0.000 0.000 1.043 169 V CA -0.048 62.253 62.300 0.002 0.000 1.047 169 V CB -0.202 31.624 31.823 0.005 0.000 1.066 169 V HN 0.682 nan 8.190 nan 0.000 0.481 170 L N 3.457 124.678 121.223 -0.003 0.000 2.131 170 L HA 0.019 4.448 4.340 0.147 0.000 0.210 170 L C 1.285 178.151 176.870 -0.007 0.000 1.092 170 L CA 1.374 56.211 54.840 -0.005 0.000 0.759 170 L CB -0.180 41.874 42.059 -0.008 0.000 0.903 170 L HN 0.637 nan 8.230 nan 0.000 0.435 171 R N -0.772 119.722 120.500 -0.010 0.000 2.664 171 R HA 0.368 4.796 4.340 0.147 0.000 0.260 171 R C -1.804 174.486 176.300 -0.017 0.000 1.062 171 R CA -0.613 55.479 56.100 -0.013 0.000 0.902 171 R CB 1.479 31.767 30.300 -0.020 0.000 1.258 171 R HN -0.198 nan 8.270 nan 0.000 0.465 172 I N 5.229 125.789 120.570 -0.017 0.000 2.339 172 I HA 0.412 4.671 4.170 0.147 0.000 0.290 172 I C -0.157 175.934 176.117 -0.043 0.000 0.994 172 I CA -0.452 60.834 61.300 -0.023 0.000 1.191 172 I CB 1.341 39.339 38.000 -0.003 0.000 1.343 172 I HN 0.527 nan 8.210 nan 0.000 0.458 173 I N 5.956 126.485 120.570 -0.069 0.000 2.466 173 I HA 0.273 4.531 4.170 0.147 0.000 0.289 173 I C 0.065 176.105 176.117 -0.129 0.000 1.026 173 I CA -0.901 60.339 61.300 -0.101 0.000 1.078 173 I CB 1.811 39.745 38.000 -0.112 0.000 1.249 173 I HN 0.441 nan 8.210 nan 0.000 0.429 174 N N 5.019 123.634 118.700 -0.142 0.000 2.353 174 N HA -0.047 4.781 4.740 0.147 0.000 0.248 174 N C 0.914 176.322 175.510 -0.170 0.000 1.240 174 N CA 0.370 53.320 53.050 -0.167 0.000 0.862 174 N CB 0.849 39.251 38.487 -0.141 0.000 1.086 174 N HN 0.614 nan 8.380 nan 0.000 0.453 175 E N 2.245 122.335 120.200 -0.183 0.000 2.070 175 E HA -0.181 4.257 4.350 0.147 0.000 0.197 175 E C -0.761 175.783 176.600 -0.093 0.000 1.004 175 E CA 1.282 57.600 56.400 -0.137 0.000 0.805 175 E CB -0.559 29.050 29.700 -0.152 0.000 0.744 175 E HN 0.605 nan 8.360 nan 0.000 0.451 176 P HA -0.114 nan 4.420 nan 0.000 0.220 176 P C 1.144 178.400 177.300 -0.073 0.000 1.148 176 P CA 1.365 64.440 63.100 -0.041 0.000 0.803 176 P CB 0.042 31.729 31.700 -0.021 0.000 0.782 177 T N 0.077 114.527 114.554 -0.172 0.000 2.770 177 T HA -0.009 4.429 4.350 0.147 0.000 0.263 177 T C 2.059 176.556 174.700 -0.338 0.000 1.039 177 T CA 1.518 63.383 62.100 -0.391 0.000 1.142 177 T CB -0.803 67.760 68.868 -0.507 0.000 0.868 177 T HN 0.046 nan 8.240 nan 0.000 0.435 178 A N 1.699 124.397 122.820 -0.204 0.000 1.903 178 A HA -0.046 4.362 4.320 0.147 0.000 0.219 178 A C 2.616 180.181 177.584 -0.032 0.000 1.191 178 A CA 2.199 54.171 52.037 -0.107 0.000 0.638 178 A CB -1.213 17.744 19.000 -0.071 0.000 0.823 178 A HN 0.525 nan 8.150 nan 0.000 0.451 179 A N -0.649 122.169 122.820 -0.003 0.000 1.972 179 A HA 0.208 4.616 4.320 0.147 0.000 0.219 179 A C 2.447 180.128 177.584 0.161 0.000 1.169 179 A CA 2.002 54.085 52.037 0.078 0.000 0.635 179 A CB -0.837 18.220 19.000 0.095 0.000 0.810 179 A HN 1.087 nan 8.150 nan 0.000 0.446 180 A N -0.197 122.692 122.820 0.115 0.000 1.929 180 A HA 0.027 4.435 4.320 0.147 0.000 0.216 180 A C 2.054 179.775 177.584 0.228 0.000 1.176 180 A CA 1.265 53.425 52.037 0.204 0.000 0.628 180 A CB -0.521 18.649 19.000 0.282 0.000 0.816 180 A HN 0.453 nan 8.150 nan 0.000 0.444 181 I N 0.044 120.688 120.570 0.123 0.000 2.208 181 I HA -0.310 3.948 4.170 0.147 0.000 0.245 181 I C 2.944 179.123 176.117 0.104 0.000 1.097 181 I CA 1.100 62.473 61.300 0.122 0.000 1.363 181 I CB -0.252 37.761 38.000 0.022 0.000 1.051 181 I HN 0.349 nan 8.210 nan 0.000 0.413 182 A N -0.067 122.786 122.820 0.055 0.000 1.948 182 A HA -0.245 4.163 4.320 0.147 0.000 0.220 182 A C 1.886 179.307 177.584 -0.273 0.000 1.177 182 A CA 1.646 53.616 52.037 -0.111 0.000 0.636 182 A CB -1.014 17.777 19.000 -0.349 0.000 0.815 182 A HN 0.530 nan 8.150 nan 0.000 0.449 183 Y N -0.273 119.995 120.300 -0.053 0.000 2.462 183 Y HA 0.335 4.972 4.550 0.146 0.000 0.293 183 Y C 1.734 177.644 175.900 0.016 0.000 1.195 183 Y CA 0.158 58.236 58.100 -0.037 0.000 1.276 183 Y CB -0.319 38.123 38.460 -0.030 0.000 1.082 183 Y HN 0.428 nan 8.280 nan 0.000 0.514 184 G N 0.854 109.738 108.800 0.140 0.000 2.321 184 G HA2 -0.320 3.728 3.960 0.147 0.000 0.287 184 G HA3 -0.320 3.728 3.960 0.147 0.000 0.287 184 G C 0.873 175.843 174.900 0.118 0.000 1.018 184 G CA 0.723 45.895 45.100 0.120 0.000 0.855 184 G HN 0.550 nan 8.290 nan 0.000 0.507 185 L N 0.120 121.436 121.223 0.155 0.000 2.376 185 L HA 0.037 4.465 4.340 0.147 0.000 0.219 185 L C 2.459 179.353 176.870 0.041 0.000 1.133 185 L CA 1.165 56.066 54.840 0.102 0.000 0.816 185 L CB -0.275 41.857 42.059 0.121 0.000 0.933 185 L HN 0.462 nan 8.230 nan 0.000 0.449 186 D N 0.120 120.585 120.400 0.109 0.000 2.371 186 D HA -0.165 4.563 4.640 0.147 0.000 0.221 186 D C 1.512 177.794 176.300 -0.029 0.000 0.986 186 D CA 0.768 54.763 54.000 -0.009 0.000 0.899 186 D CB -0.014 40.923 40.800 0.229 0.000 0.902 186 D HN 0.304 nan 8.370 nan 0.000 0.530 187 K N 0.067 120.470 120.400 0.005 0.000 2.334 187 K HA 0.087 4.495 4.320 0.147 0.000 0.195 187 K C 0.610 177.198 176.600 -0.020 0.000 1.045 187 K CA -0.095 56.191 56.287 -0.001 0.000 1.004 187 K CB 0.537 33.050 32.500 0.022 0.000 0.837 187 K HN 0.011 nan 8.250 nan 0.000 0.510 188 K N 1.545 121.926 120.400 -0.031 0.000 2.436 188 K HA 0.098 4.506 4.320 0.147 0.000 0.275 188 K C -0.388 176.174 176.600 -0.063 0.000 0.999 188 K CA -0.007 56.254 56.287 -0.044 0.000 0.980 188 K CB 1.150 33.619 32.500 -0.051 0.000 0.919 188 K HN -0.177 nan 8.250 nan 0.000 0.484 189 V N 1.346 121.227 119.914 -0.054 0.000 2.960 189 V HA 0.715 4.923 4.120 0.147 0.000 0.315 189 V C 0.465 176.522 176.094 -0.062 0.000 1.087 189 V CA 0.835 63.101 62.300 -0.056 0.000 0.982 189 V CB 1.550 33.350 31.823 -0.038 0.000 1.039 189 V HN 1.092 nan 8.190 nan 0.000 0.437 190 G N 2.847 111.610 108.800 -0.062 0.000 2.460 190 G HA2 0.273 4.321 3.960 0.147 0.000 0.207 190 G HA3 0.273 4.321 3.960 0.147 0.000 0.207 190 G C 0.170 175.024 174.900 -0.076 0.000 1.170 190 G CA 0.085 45.148 45.100 -0.061 0.000 1.151 190 G HN 1.797 nan 8.290 nan 0.000 0.575 191 A N 0.268 123.037 122.820 -0.085 0.000 2.386 191 A HA 0.584 4.993 4.320 0.147 0.000 0.246 191 A C 0.738 178.240 177.584 -0.137 0.000 1.089 191 A CA 1.159 53.139 52.037 -0.094 0.000 0.790 191 A CB 0.143 19.092 19.000 -0.085 0.000 1.042 191 A HN 1.285 nan 8.150 nan 0.000 0.497 192 E N 0.165 120.294 120.200 -0.118 0.000 2.437 192 E HA 0.158 4.596 4.350 0.147 0.000 0.263 192 E C -0.356 176.110 176.600 -0.223 0.000 1.030 192 E CA 0.316 56.639 56.400 -0.129 0.000 0.934 192 E CB 0.343 30.004 29.700 -0.065 0.000 0.943 192 E HN 0.520 nan 8.360 nan 0.000 0.444 193 R N 3.174 123.542 120.500 -0.220 0.000 2.621 193 R HA 0.294 4.723 4.340 0.147 0.000 0.292 193 R C -1.035 175.294 176.300 0.049 0.000 0.969 193 R CA -0.840 55.075 56.100 -0.309 0.000 0.887 193 R CB 1.525 31.623 30.300 -0.335 0.000 1.180 193 R HN 0.583 nan 8.270 nan 0.000 0.450 194 N N 0.663 119.626 118.700 0.438 0.000 2.479 194 N HA 0.369 5.197 4.740 0.147 0.000 0.285 194 N C -1.144 174.466 175.510 0.166 0.000 1.075 194 N CA -0.433 52.763 53.050 0.244 0.000 0.967 194 N CB 1.753 40.326 38.487 0.143 0.000 1.137 194 N HN 0.087 nan 8.380 nan 0.000 0.472 195 V N 2.447 122.403 119.914 0.069 0.000 2.577 195 V HA 0.364 4.572 4.120 0.147 0.000 0.303 195 V C -0.638 175.454 176.094 -0.003 0.000 1.042 195 V CA -0.807 61.505 62.300 0.020 0.000 0.872 195 V CB 1.795 33.653 31.823 0.057 0.000 0.998 195 V HN 0.517 nan 8.190 nan 0.000 0.423 196 L N 5.627 126.808 121.223 -0.070 0.000 2.296 196 L HA 0.704 5.133 4.340 0.147 0.000 0.286 196 L C -1.051 175.830 176.870 0.019 0.000 1.023 196 L CA -0.353 54.471 54.840 -0.026 0.000 0.812 196 L CB 1.319 43.330 42.059 -0.080 0.000 1.223 196 L HN 0.582 nan 8.230 nan 0.000 0.421 197 I N 5.488 126.100 120.570 0.070 0.000 2.330 197 I HA 0.252 4.510 4.170 0.147 0.000 0.289 197 I C -0.726 175.494 176.117 0.172 0.000 1.001 197 I CA 0.033 61.396 61.300 0.104 0.000 1.193 197 I CB 1.144 39.187 38.000 0.072 0.000 1.345 197 I HN 0.406 nan 8.210 nan 0.000 0.461 198 F N 6.422 126.421 119.950 0.082 0.000 2.361 198 F HA 0.435 5.067 4.527 0.174 0.000 0.364 198 F C -0.222 175.694 175.800 0.193 0.000 1.120 198 F CA -0.393 57.712 58.000 0.175 0.000 1.102 198 F CB 0.553 39.659 39.000 0.176 0.000 1.183 198 F HN 0.401 nan 8.300 nan 0.000 0.476 199 D N 7.158 127.562 120.400 0.007 0.000 2.446 199 D HA 0.224 4.952 4.640 0.147 0.000 0.251 199 D C -1.820 174.539 176.300 0.099 0.000 1.137 199 D CA -0.323 53.727 54.000 0.083 0.000 0.890 199 D CB 1.022 41.862 40.800 0.068 0.000 1.071 199 D HN 0.512 nan 8.370 nan 0.000 0.528 200 L N 3.957 125.215 121.223 0.058 0.000 2.298 200 L HA 0.794 5.222 4.340 0.147 0.000 0.284 200 L C 0.441 177.347 176.870 0.060 0.000 1.013 200 L CA -0.134 54.696 54.840 -0.016 0.000 0.824 200 L CB 1.448 43.370 42.059 -0.229 0.000 1.221 200 L HN 0.377 nan 8.230 nan 0.000 0.418 201 G N 2.522 111.359 108.800 0.062 0.000 3.392 201 G HA2 0.423 4.471 3.960 0.147 0.000 0.188 201 G HA3 0.423 4.471 3.960 0.147 0.000 0.188 201 G C 0.529 175.453 174.900 0.039 0.000 1.485 201 G CA 0.183 45.325 45.100 0.070 0.000 0.943 201 G HN 0.719 nan 8.290 nan 0.000 0.627 202 G N -1.032 107.799 108.800 0.051 0.000 2.641 202 G HA2 0.380 4.428 3.960 0.147 0.000 0.207 202 G HA3 0.380 4.428 3.960 0.147 0.000 0.207 202 G C 1.213 176.108 174.900 -0.007 0.000 1.137 202 G CA 1.506 46.623 45.100 0.027 0.000 0.824 202 G HN 0.955 nan 8.290 nan 0.000 0.547 203 G N 0.205 109.026 108.800 0.035 0.000 2.906 203 G HA2 0.226 4.274 3.960 0.147 0.000 0.200 203 G HA3 0.226 4.274 3.960 0.147 0.000 0.200 203 G C 0.927 175.856 174.900 0.048 0.000 1.101 203 G CA 0.884 45.998 45.100 0.023 0.000 0.760 203 G HN 0.547 nan 8.290 nan 0.000 0.694 204 T N -0.578 114.029 114.554 0.089 0.000 2.906 204 T HA 0.393 4.831 4.350 0.147 0.000 0.320 204 T C -0.820 173.984 174.700 0.174 0.000 1.088 204 T CA 0.023 62.194 62.100 0.119 0.000 1.120 204 T CB 1.502 70.450 68.868 0.134 0.000 1.000 204 T HN 0.285 nan 8.240 nan 0.000 0.550 205 F N 1.588 121.512 119.950 -0.044 0.000 2.831 205 F HA 0.377 4.888 4.527 -0.028 0.000 0.346 205 F C -1.769 173.973 175.800 -0.097 0.000 1.224 205 F CA -1.903 56.032 58.000 -0.108 0.000 1.048 205 F CB 1.295 40.222 39.000 -0.123 0.000 1.339 205 F HN 0.662 nan 8.300 nan 0.000 0.514 206 D N 5.953 126.299 120.400 -0.091 0.000 2.408 206 D HA 0.445 5.173 4.640 0.147 0.000 0.243 206 D C -0.814 175.315 176.300 -0.286 0.000 1.075 206 D CA -0.184 53.697 54.000 -0.200 0.000 0.832 206 D CB 3.111 43.929 40.800 0.030 0.000 1.162 206 D HN 0.203 nan 8.370 nan 0.000 0.515 207 V N 1.651 121.340 119.914 -0.374 0.000 2.472 207 V HA 0.501 4.709 4.120 0.147 0.000 0.290 207 V C 0.156 176.214 176.094 -0.060 0.000 1.037 207 V CA -0.345 61.836 62.300 -0.198 0.000 0.908 207 V CB 1.749 33.447 31.823 -0.207 0.000 0.985 207 V HN 0.496 nan 8.190 nan 0.000 0.454 208 S N 4.667 120.371 115.700 0.007 0.000 2.575 208 S HA 0.678 5.236 4.470 0.147 0.000 0.278 208 S C -0.769 173.860 174.600 0.048 0.000 1.139 208 S CA -0.456 57.761 58.200 0.028 0.000 0.954 208 S CB 1.620 64.835 63.200 0.025 0.000 1.054 208 S HN 0.528 nan 8.310 nan 0.000 0.483 209 I N 3.361 123.963 120.570 0.053 0.000 2.378 209 I HA 0.468 4.726 4.170 0.147 0.000 0.291 209 I C -0.920 175.239 176.117 0.069 0.000 0.992 209 I CA -0.585 60.751 61.300 0.060 0.000 1.154 209 I CB 1.125 39.163 38.000 0.063 0.000 1.315 209 I HN 0.349 nan 8.210 nan 0.000 0.448 210 L N 4.929 126.202 121.223 0.084 0.000 2.354 210 L HA 0.547 4.975 4.340 0.147 0.000 0.269 210 L C -0.031 176.898 176.870 0.098 0.000 1.005 210 L CA -0.695 54.214 54.840 0.114 0.000 0.819 210 L CB 2.083 44.254 42.059 0.187 0.000 1.311 210 L HN 0.424 nan 8.230 nan 0.000 0.423 211 T N 2.937 117.542 114.554 0.085 0.000 2.845 211 T HA 0.645 5.083 4.350 0.147 0.000 0.288 211 T C -0.279 174.404 174.700 -0.027 0.000 0.980 211 T CA -0.044 62.079 62.100 0.038 0.000 1.071 211 T CB 0.476 69.361 68.868 0.028 0.000 0.941 211 T HN 0.272 nan 8.240 nan 0.000 0.487 212 I N 3.098 123.594 120.570 -0.124 0.000 2.478 212 I HA 0.451 4.709 4.170 0.147 0.000 0.287 212 I C -0.108 175.862 176.117 -0.244 0.000 1.042 212 I CA -0.571 60.533 61.300 -0.327 0.000 1.067 212 I CB 1.995 39.722 38.000 -0.456 0.000 1.233 212 I HN 0.484 nan 8.210 nan 0.000 0.431 213 E N 5.558 125.615 120.200 -0.239 0.000 2.274 213 E HA 0.202 4.640 4.350 0.147 0.000 0.269 213 E C -1.185 175.320 176.600 -0.159 0.000 0.891 213 E CA -0.448 55.852 56.400 -0.166 0.000 0.784 213 E CB 1.204 30.839 29.700 -0.108 0.000 1.225 213 E HN 0.600 nan 8.360 nan 0.000 0.412 214 D N 3.117 123.434 120.400 -0.138 0.000 2.837 214 D HA -0.214 4.515 4.640 0.147 0.000 0.230 214 D C 0.702 176.932 176.300 -0.116 0.000 1.152 214 D CA 1.814 55.752 54.000 -0.104 0.000 0.736 214 D CB -1.160 39.597 40.800 -0.071 0.000 1.084 214 D HN 0.974 nan 8.370 nan 0.000 0.429 215 G N -1.127 107.560 108.800 -0.189 0.000 2.175 215 G HA2 -0.324 3.724 3.960 0.147 0.000 0.244 215 G HA3 -0.324 3.724 3.960 0.147 0.000 0.244 215 G C 0.318 175.076 174.900 -0.237 0.000 0.982 215 G CA 0.212 45.200 45.100 -0.187 0.000 0.641 215 G HN 0.490 nan 8.290 nan 0.000 0.527 216 I N 1.130 121.548 120.570 -0.253 0.000 2.321 216 I HA 0.588 4.846 4.170 0.147 0.000 0.291 216 I C -0.010 175.990 176.117 -0.195 0.000 0.998 216 I CA -0.927 60.299 61.300 -0.123 0.000 1.227 216 I CB 0.864 38.836 38.000 -0.047 0.000 1.368 216 I HN -0.014 nan 8.210 nan 0.000 0.466 217 F N 4.196 124.146 119.950 -0.000 0.000 2.432 217 F HA 0.581 5.196 4.527 0.146 0.000 0.329 217 F C 0.332 176.135 175.800 0.005 0.000 1.076 217 F CA -0.464 57.537 58.000 0.003 0.000 1.018 217 F CB 1.384 40.386 39.000 0.003 0.000 1.201 217 F HN 0.377 nan 8.300 nan 0.000 0.489 218 E N 0.858 121.187 120.200 0.215 0.000 2.343 218 E HA 0.353 4.791 4.350 0.147 0.000 0.288 218 E C -1.627 175.043 176.600 0.117 0.000 0.907 218 E CA -0.547 55.929 56.400 0.127 0.000 0.792 218 E CB 2.053 31.798 29.700 0.074 0.000 1.275 218 E HN 0.301 nan 8.360 nan 0.000 0.402 219 V N 4.871 124.840 119.914 0.091 0.000 2.572 219 V HA 0.053 4.261 4.120 0.147 0.000 0.291 219 V C 0.914 177.045 176.094 0.063 0.000 1.039 219 V CA 0.201 62.544 62.300 0.072 0.000 1.055 219 V CB 1.047 32.903 31.823 0.054 0.000 0.969 219 V HN 0.676 nan 8.190 nan 0.000 0.482 220 K N 2.127 122.564 120.400 0.061 0.000 2.367 220 K HA 0.251 4.659 4.320 0.147 0.000 0.198 220 K C 0.505 177.135 176.600 0.050 0.000 1.132 220 K CA 0.742 57.061 56.287 0.054 0.000 0.941 220 K CB 0.819 33.353 32.500 0.055 0.000 1.052 220 K HN 0.875 nan 8.250 nan 0.000 0.507 221 S N -1.229 114.501 115.700 0.051 0.000 2.578 221 S HA 0.422 4.980 4.470 0.147 0.000 0.272 221 S C -0.892 173.736 174.600 0.045 0.000 1.145 221 S CA -0.789 57.439 58.200 0.046 0.000 0.835 221 S CB 2.289 65.515 63.200 0.044 0.000 1.104 221 S HN -0.068 nan 8.310 nan 0.000 0.458 222 T N 0.074 114.653 114.554 0.041 0.000 2.909 222 T HA 0.854 5.292 4.350 0.147 0.000 0.299 222 T C -1.310 173.389 174.700 -0.003 0.000 1.073 222 T CA 0.048 62.170 62.100 0.038 0.000 0.999 222 T CB 1.358 70.285 68.868 0.098 0.000 1.098 222 T HN 1.927 nan 8.240 nan 0.000 0.477 223 A N 1.783 124.570 122.820 -0.054 0.000 2.566 223 A HA 0.849 5.257 4.320 0.147 0.000 0.297 223 A C -0.325 177.123 177.584 -0.227 0.000 1.059 223 A CA -0.286 51.680 52.037 -0.118 0.000 0.691 223 A CB 1.459 20.395 19.000 -0.106 0.000 1.282 223 A HN 1.224 nan 8.150 nan 0.000 0.401 224 G N -0.103 108.558 108.800 -0.231 0.000 2.680 224 G HA2 0.642 4.690 3.960 0.147 0.000 0.290 224 G HA3 0.642 4.690 3.960 0.147 0.000 0.290 224 G C -2.014 172.757 174.900 -0.216 0.000 1.355 224 G CA -0.309 44.623 45.100 -0.279 0.000 0.903 224 G HN 0.564 nan 8.290 nan 0.000 0.474 225 D N -0.024 120.294 120.400 -0.136 0.000 2.476 225 D HA 0.289 5.018 4.640 0.147 0.000 0.251 225 D C 1.494 177.820 176.300 0.043 0.000 1.291 225 D CA -0.192 53.819 54.000 0.018 0.000 0.939 225 D CB 1.672 42.602 40.800 0.217 0.000 1.221 225 D HN 0.358 nan 8.370 nan 0.000 0.567 226 T N -1.200 113.350 114.554 -0.006 0.000 2.962 226 T HA -0.072 4.366 4.350 0.147 0.000 0.270 226 T C 1.305 176.002 174.700 -0.005 0.000 1.088 226 T CA 1.643 63.737 62.100 -0.011 0.000 1.127 226 T CB -0.360 68.482 68.868 -0.043 0.000 0.883 226 T HN 0.486 nan 8.240 nan 0.000 0.493 227 H N -0.517 118.557 119.070 0.007 0.000 2.490 227 H HA 0.776 5.420 4.556 0.147 0.000 0.285 227 H C -0.246 175.087 175.328 0.008 0.000 1.127 227 H CA -0.829 55.216 56.048 -0.005 0.000 0.993 227 H CB -0.083 29.675 29.762 -0.007 0.000 1.653 227 H HN 0.327 nan 8.280 nan 0.000 0.557 228 L N 0.758 121.996 121.223 0.025 0.000 2.505 228 L HA 0.779 5.207 4.340 0.147 0.000 0.266 228 L C 0.054 176.854 176.870 -0.116 0.000 0.954 228 L CA -0.345 54.481 54.840 -0.024 0.000 0.852 228 L CB 1.705 43.806 42.059 0.071 0.000 1.282 228 L HN 0.610 nan 8.230 nan 0.000 0.403 229 G N 1.817 110.425 108.800 -0.321 0.000 2.489 229 G HA2 0.424 4.473 3.960 0.147 0.000 0.305 229 G HA3 0.424 4.473 3.960 0.147 0.000 0.305 229 G C 0.271 174.660 174.900 -0.851 0.000 1.311 229 G CA -0.030 44.826 45.100 -0.406 0.000 0.813 229 G HN 0.823 nan 8.290 nan 0.000 0.480 230 G N -0.567 107.919 108.800 -0.523 0.000 2.432 230 G HA2 -0.059 3.989 3.960 0.147 0.000 0.219 230 G HA3 -0.059 3.989 3.960 0.147 0.000 0.219 230 G C 1.274 176.029 174.900 -0.242 0.000 1.135 230 G CA 1.751 46.623 45.100 -0.379 0.000 0.767 230 G HN 0.578 nan 8.290 nan 0.000 0.550 231 E N 0.780 120.877 120.200 -0.173 0.000 2.118 231 E HA -0.095 4.343 4.350 0.147 0.000 0.195 231 E C 2.099 178.648 176.600 -0.085 0.000 0.992 231 E CA 1.243 57.601 56.400 -0.070 0.000 0.804 231 E CB -0.045 29.630 29.700 -0.043 0.000 0.741 231 E HN 0.370 nan 8.360 nan 0.000 0.458 232 D N -0.649 119.619 120.400 -0.220 0.000 2.178 232 D HA -0.141 4.587 4.640 0.147 0.000 0.202 232 D C 1.557 177.857 176.300 0.001 0.000 0.974 232 D CA 0.751 54.662 54.000 -0.148 0.000 0.841 232 D CB -0.173 40.503 40.800 -0.207 0.000 0.953 232 D HN 0.251 nan 8.370 nan 0.000 0.478 233 F N 1.719 121.724 119.950 0.092 0.000 2.186 233 F HA -0.050 4.562 4.527 0.143 0.000 0.299 233 F C 2.097 178.009 175.800 0.187 0.000 1.090 233 F CA 0.366 58.440 58.000 0.123 0.000 1.307 233 F CB -0.934 38.233 39.000 0.279 0.000 1.019 233 F HN -0.155 nan 8.300 nan 0.000 0.489 234 D N 0.154 120.735 120.400 0.301 0.000 2.117 234 D HA -0.138 4.590 4.640 0.147 0.000 0.198 234 D C 1.926 178.333 176.300 0.178 0.000 0.982 234 D CA 0.988 55.132 54.000 0.241 0.000 0.828 234 D CB -0.566 40.333 40.800 0.166 0.000 0.967 234 D HN 0.105 nan 8.370 nan 0.000 0.464 235 N N 0.847 119.618 118.700 0.119 0.000 2.060 235 N HA -0.152 4.676 4.740 0.147 0.000 0.195 235 N C 1.712 177.273 175.510 0.085 0.000 1.028 235 N CA 0.872 53.973 53.050 0.084 0.000 0.861 235 N CB -0.179 38.337 38.487 0.047 0.000 1.029 235 N HN 0.165 nan 8.380 nan 0.000 0.428 236 R N 0.378 120.927 120.500 0.082 0.000 2.120 236 R HA 0.025 4.453 4.340 0.147 0.000 0.234 236 R C 2.210 178.541 176.300 0.052 0.000 1.123 236 R CA 0.775 56.899 56.100 0.040 0.000 0.975 236 R CB -0.535 29.756 30.300 -0.015 0.000 0.866 236 R HN 0.420 nan 8.270 nan 0.000 0.446 237 M N 0.008 119.677 119.600 0.116 0.000 2.077 237 M HA -0.141 4.427 4.480 0.147 0.000 0.261 237 M C 2.382 178.788 176.300 0.177 0.000 1.070 237 M CA 1.436 56.805 55.300 0.116 0.000 1.125 237 M CB -0.421 32.341 32.600 0.270 0.000 1.339 237 M HN -0.147 nan 8.290 nan 0.000 0.409 238 V N 1.294 121.339 119.914 0.217 0.000 2.252 238 V HA -0.358 3.850 4.120 0.147 0.000 0.249 238 V C 1.798 177.977 176.094 0.142 0.000 1.056 238 V CA 2.416 64.839 62.300 0.205 0.000 1.022 238 V CB -1.231 30.668 31.823 0.126 0.000 0.641 238 V HN 0.541 nan 8.190 nan 0.000 0.445 239 N N -0.640 118.115 118.700 0.091 0.000 2.061 239 N HA -0.289 4.539 4.740 0.147 0.000 0.193 239 N C 1.899 177.447 175.510 0.063 0.000 1.030 239 N CA 1.713 54.798 53.050 0.058 0.000 0.856 239 N CB -0.362 38.150 38.487 0.042 0.000 1.023 239 N HN 0.721 nan 8.380 nan 0.000 0.424 240 H N 0.460 119.494 119.070 -0.061 0.000 2.289 240 H HA -0.144 4.500 4.556 0.147 0.000 0.296 240 H C 1.653 176.951 175.328 -0.051 0.000 1.091 240 H CA 1.958 57.925 56.048 -0.134 0.000 1.274 240 H CB -0.317 29.258 29.762 -0.312 0.000 1.364 240 H HN 0.141 nan 8.280 nan 0.000 0.490 241 F N 0.238 120.222 119.950 0.056 0.000 2.186 241 F HA -0.057 4.559 4.527 0.148 0.000 0.299 241 F C 2.593 178.387 175.800 -0.011 0.000 1.090 241 F CA 0.915 58.962 58.000 0.078 0.000 1.307 241 F CB -0.585 38.593 39.000 0.296 0.000 1.019 241 F HN 0.234 nan 8.300 nan 0.000 0.489 242 I N -0.249 120.390 120.570 0.115 0.000 2.361 242 I HA -0.297 3.961 4.170 0.147 0.000 0.251 242 I C 2.495 178.644 176.117 0.052 0.000 1.133 242 I CA 1.212 62.514 61.300 0.003 0.000 1.413 242 I CB -0.640 37.340 38.000 -0.033 0.000 1.073 242 I HN 0.107 nan 8.210 nan 0.000 0.424 243 A N 0.183 123.029 122.820 0.043 0.000 1.970 243 A HA -0.206 4.203 4.320 0.147 0.000 0.216 243 A C 2.254 179.872 177.584 0.057 0.000 1.170 243 A CA 1.413 53.471 52.037 0.035 0.000 0.645 243 A CB -0.414 18.590 19.000 0.007 0.000 0.816 243 A HN 0.481 nan 8.150 nan 0.000 0.447 244 E N -1.234 119.015 120.200 0.082 0.000 2.106 244 E HA -0.172 4.266 4.350 0.147 0.000 0.192 244 E C 1.655 178.421 176.600 0.277 0.000 0.984 244 E CA 1.076 57.581 56.400 0.174 0.000 0.806 244 E CB -0.283 29.609 29.700 0.320 0.000 0.750 244 E HN 0.543 nan 8.360 nan 0.000 0.458 245 F N 1.457 121.465 119.950 0.097 0.000 2.134 245 F HA -0.100 4.516 4.527 0.147 0.000 0.299 245 F C 2.018 177.898 175.800 0.134 0.000 1.097 245 F CA 1.504 59.556 58.000 0.086 0.000 1.264 245 F CB 0.100 38.932 39.000 -0.280 0.000 1.001 245 F HN -0.092 nan 8.300 nan 0.000 0.479 246 K N -0.152 120.360 120.400 0.187 0.000 2.025 246 K HA -0.202 4.206 4.320 0.147 0.000 0.207 246 K C 2.264 178.875 176.600 0.017 0.000 1.049 246 K CA 1.488 57.836 56.287 0.101 0.000 0.933 246 K CB -0.358 32.191 32.500 0.081 0.000 0.714 246 K HN 0.218 nan 8.250 nan 0.000 0.438 247 R N 1.877 122.383 120.500 0.009 0.000 2.096 247 R HA -0.179 4.249 4.340 0.147 0.000 0.240 247 R C 1.695 177.938 176.300 -0.096 0.000 1.139 247 R CA 1.908 57.992 56.100 -0.026 0.000 0.952 247 R CB -0.022 30.273 30.300 -0.009 0.000 0.854 247 R HN 0.049 nan 8.270 nan 0.000 0.436 248 K N -1.460 118.832 120.400 -0.180 0.000 2.243 248 K HA -0.019 4.390 4.320 0.147 0.000 0.201 248 K C 1.079 177.288 176.600 -0.653 0.000 1.051 248 K CA 0.867 56.899 56.287 -0.424 0.000 0.970 248 K CB 0.259 32.433 32.500 -0.544 0.000 0.755 248 K HN 0.472 nan 8.250 nan 0.000 0.465 249 H N -0.518 118.413 119.070 -0.231 0.000 3.535 249 H HA 0.207 4.851 4.556 0.146 0.000 0.260 249 H C -0.299 174.964 175.328 -0.108 0.000 1.173 249 H CA -0.054 55.840 56.048 -0.256 0.000 1.168 249 H CB 0.867 30.272 29.762 -0.595 0.000 1.568 249 H HN -0.018 nan 8.280 nan 0.000 0.602 250 K N 1.555 121.973 120.400 0.029 0.000 3.071 250 K HA -0.157 4.251 4.320 0.147 0.000 0.262 250 K C -0.371 176.299 176.600 0.116 0.000 0.977 250 K CA 0.627 56.949 56.287 0.058 0.000 0.721 250 K CB -0.586 31.933 32.500 0.031 0.000 1.293 250 K HN 0.102 nan 8.250 nan 0.000 0.475 251 K N 0.961 121.477 120.400 0.193 0.000 2.422 251 K HA 0.240 4.648 4.320 0.147 0.000 0.251 251 K C -1.100 175.643 176.600 0.239 0.000 0.933 251 K CA -0.804 55.654 56.287 0.285 0.000 0.798 251 K CB 1.872 34.654 32.500 0.470 0.000 1.238 251 K HN 0.033 nan 8.250 nan 0.000 0.428 252 D N 2.636 123.081 120.400 0.075 0.000 2.454 252 D HA 0.175 4.904 4.640 0.147 0.000 0.225 252 D C 1.116 177.114 176.300 -0.502 0.000 1.081 252 D CA -0.494 53.438 54.000 -0.114 0.000 0.864 252 D CB 0.318 41.087 40.800 -0.051 0.000 1.040 252 D HN 0.557 nan 8.370 nan 0.000 0.517 253 I N 0.578 120.729 120.570 -0.698 0.000 3.291 253 I HA -0.002 4.256 4.170 0.147 0.000 0.279 253 I C 1.188 176.954 176.117 -0.584 0.000 1.294 253 I CA 0.193 60.830 61.300 -1.106 0.000 1.428 253 I CB 0.109 37.492 38.000 -1.028 0.000 1.070 253 I HN 0.057 nan 8.210 nan 0.000 0.478 254 S N 1.333 116.825 115.700 -0.347 0.000 2.419 254 S HA -0.086 4.472 4.470 0.147 0.000 0.233 254 S C 1.731 176.249 174.600 -0.136 0.000 1.016 254 S CA 1.256 59.341 58.200 -0.191 0.000 0.974 254 S CB -0.257 62.871 63.200 -0.120 0.000 0.786 254 S HN 0.594 nan 8.310 nan 0.000 0.492 255 E N 1.067 121.185 120.200 -0.136 0.000 2.481 255 E HA 0.062 4.500 4.350 0.147 0.000 0.195 255 E C 0.455 177.041 176.600 -0.024 0.000 1.047 255 E CA -0.006 56.361 56.400 -0.055 0.000 0.867 255 E CB -0.066 29.625 29.700 -0.015 0.000 0.858 255 E HN 0.382 nan 8.360 nan 0.000 0.513 256 N N 1.673 120.338 118.700 -0.057 0.000 2.439 256 N HA 0.037 4.865 4.740 0.147 0.000 0.249 256 N C 0.620 176.117 175.510 -0.021 0.000 1.003 256 N CA -0.029 53.031 53.050 0.017 0.000 0.942 256 N CB 0.911 39.486 38.487 0.146 0.000 1.115 256 N HN -0.081 nan 8.380 nan 0.000 0.505 257 K N 2.780 123.180 120.400 0.000 0.000 2.002 257 K HA -0.099 4.309 4.320 0.147 0.000 0.209 257 K C 1.675 178.272 176.600 -0.005 0.000 1.048 257 K CA 1.348 57.632 56.287 -0.004 0.000 0.930 257 K CB 0.148 32.653 32.500 0.009 0.000 0.714 257 K HN 0.526 nan 8.250 nan 0.000 0.438 258 R N 0.335 120.839 120.500 0.006 0.000 2.120 258 R HA -0.085 4.344 4.340 0.147 0.000 0.234 258 R C 2.330 178.626 176.300 -0.006 0.000 1.123 258 R CA 1.138 57.242 56.100 0.006 0.000 0.975 258 R CB -0.296 30.012 30.300 0.014 0.000 0.866 258 R HN 0.191 nan 8.270 nan 0.000 0.446 259 A N 0.797 123.607 122.820 -0.015 0.000 1.872 259 A HA -0.072 4.336 4.320 0.147 0.000 0.214 259 A C 2.365 179.886 177.584 -0.105 0.000 1.187 259 A CA 1.085 53.085 52.037 -0.060 0.000 0.614 259 A CB -0.482 18.479 19.000 -0.065 0.000 0.826 259 A HN 0.088 nan 8.150 nan 0.000 0.442 260 V N 0.407 120.259 119.914 -0.103 0.000 2.332 260 V HA -0.297 3.912 4.120 0.147 0.000 0.248 260 V C 2.665 178.740 176.094 -0.032 0.000 1.055 260 V CA 2.423 64.673 62.300 -0.083 0.000 1.038 260 V CB -0.887 30.894 31.823 -0.070 0.000 0.651 260 V HN 0.695 nan 8.190 nan 0.000 0.450 261 R N 0.089 120.578 120.500 -0.017 0.000 2.080 261 R HA -0.179 4.249 4.340 0.147 0.000 0.236 261 R C 2.557 178.863 176.300 0.009 0.000 1.137 261 R CA 1.812 57.915 56.100 0.004 0.000 0.943 261 R CB -0.259 30.046 30.300 0.008 0.000 0.846 261 R HN 0.400 nan 8.270 nan 0.000 0.431 262 R N 0.095 120.595 120.500 0.001 0.000 2.091 262 R HA -0.159 4.269 4.340 0.147 0.000 0.238 262 R C 2.352 178.663 176.300 0.019 0.000 1.136 262 R CA 1.468 57.574 56.100 0.010 0.000 0.959 262 R CB -0.433 29.871 30.300 0.006 0.000 0.856 262 R HN 0.223 nan 8.270 nan 0.000 0.437 263 L N 0.956 122.179 121.223 0.001 0.000 2.005 263 L HA -0.129 4.299 4.340 0.147 0.000 0.207 263 L C 2.438 179.352 176.870 0.074 0.000 1.072 263 L CA 1.697 56.553 54.840 0.026 0.000 0.744 263 L CB -0.487 41.553 42.059 -0.031 0.000 0.895 263 L HN -0.012 nan 8.230 nan 0.000 0.433 264 R N -1.160 119.378 120.500 0.063 0.000 2.094 264 R HA -0.197 4.231 4.340 0.147 0.000 0.239 264 R C 2.074 178.423 176.300 0.082 0.000 1.137 264 R CA 2.292 58.444 56.100 0.087 0.000 0.943 264 R CB -0.582 29.759 30.300 0.069 0.000 0.850 264 R HN 0.431 nan 8.270 nan 0.000 0.433 265 T N 0.549 115.136 114.554 0.056 0.000 2.699 265 T HA -0.224 4.215 4.350 0.147 0.000 0.268 265 T C 1.768 176.499 174.700 0.051 0.000 1.036 265 T CA 1.586 63.714 62.100 0.047 0.000 1.147 265 T CB -0.358 68.529 68.868 0.031 0.000 0.862 265 T HN 0.513 nan 8.240 nan 0.000 0.446 266 A N 0.384 123.237 122.820 0.054 0.000 1.898 266 A HA -0.105 4.303 4.320 0.147 0.000 0.216 266 A C 2.736 180.366 177.584 0.077 0.000 1.181 266 A CA 1.478 53.544 52.037 0.049 0.000 0.620 266 A CB -1.269 17.753 19.000 0.037 0.000 0.819 266 A HN 0.636 nan 8.150 nan 0.000 0.442 267 C N -1.008 118.373 119.300 0.134 0.000 2.436 267 C HA -0.091 4.457 4.460 0.147 0.000 0.277 267 C C 2.698 177.769 174.990 0.135 0.000 1.241 267 C CA 1.174 60.318 59.018 0.210 0.000 1.721 267 C CB -1.025 26.892 27.740 0.295 0.000 2.043 267 C HN 0.665 nan 8.230 nan 0.000 0.472 268 E N 0.858 121.125 120.200 0.113 0.000 2.097 268 E HA -0.242 4.196 4.350 0.147 0.000 0.196 268 E C 2.341 178.967 176.600 0.044 0.000 1.000 268 E CA 1.359 57.811 56.400 0.086 0.000 0.804 268 E CB -0.394 29.351 29.700 0.076 0.000 0.740 268 E HN 0.603 nan 8.360 nan 0.000 0.454 269 R N -0.092 120.428 120.500 0.034 0.000 2.062 269 R HA -0.093 4.335 4.340 0.147 0.000 0.231 269 R C 2.336 178.628 176.300 -0.013 0.000 1.136 269 R CA 1.475 57.580 56.100 0.008 0.000 0.948 269 R CB -0.327 29.978 30.300 0.009 0.000 0.845 269 R HN 0.127 nan 8.270 nan 0.000 0.430 270 A N 1.470 124.289 122.820 -0.003 0.000 1.940 270 A HA -0.227 4.181 4.320 0.147 0.000 0.219 270 A C 2.082 179.592 177.584 -0.124 0.000 1.176 270 A CA 1.752 53.773 52.037 -0.026 0.000 0.631 270 A CB -0.568 18.456 19.000 0.040 0.000 0.814 270 A HN 0.466 nan 8.150 nan 0.000 0.446 271 K N -0.153 120.145 120.400 -0.170 0.000 2.034 271 K HA -0.239 4.169 4.320 0.147 0.000 0.214 271 K C 2.213 178.661 176.600 -0.252 0.000 1.051 271 K CA 1.921 57.977 56.287 -0.385 0.000 0.931 271 K CB -0.258 32.132 32.500 -0.185 0.000 0.715 271 K HN 0.495 nan 8.250 nan 0.000 0.446 272 R N -0.321 120.117 120.500 -0.104 0.000 2.120 272 R HA -0.081 4.347 4.340 0.147 0.000 0.234 272 R C 2.270 178.530 176.300 -0.067 0.000 1.123 272 R CA 1.701 57.767 56.100 -0.058 0.000 0.975 272 R CB -0.431 29.852 30.300 -0.027 0.000 0.866 272 R HN 0.319 nan 8.270 nan 0.000 0.446 273 T N 1.594 116.101 114.554 -0.079 0.000 2.857 273 T HA 0.012 4.450 4.350 0.147 0.000 0.266 273 T C 1.841 176.498 174.700 -0.071 0.000 1.048 273 T CA 0.769 62.832 62.100 -0.061 0.000 1.139 273 T CB -0.014 68.825 68.868 -0.048 0.000 0.874 273 T HN 0.135 nan 8.240 nan 0.000 0.455 274 L N 0.927 122.074 121.223 -0.128 0.000 2.376 274 L HA 0.033 4.461 4.340 0.147 0.000 0.219 274 L C 2.520 179.350 176.870 -0.066 0.000 1.133 274 L CA 0.471 55.239 54.840 -0.119 0.000 0.816 274 L CB -0.393 41.514 42.059 -0.254 0.000 0.933 274 L HN 0.187 nan 8.230 nan 0.000 0.449 275 S N -0.696 114.963 115.700 -0.068 0.000 2.507 275 S HA -0.095 4.463 4.470 0.147 0.000 0.235 275 S C 1.639 176.231 174.600 -0.014 0.000 0.988 275 S CA 1.337 59.523 58.200 -0.023 0.000 0.944 275 S CB -0.020 63.170 63.200 -0.018 0.000 0.762 275 S HN 0.659 nan 8.310 nan 0.000 0.526 276 S N -1.364 114.325 115.700 -0.019 0.000 2.800 276 S HA 0.325 4.884 4.470 0.147 0.000 0.266 276 S C 0.134 174.729 174.600 -0.010 0.000 1.029 276 S CA -0.585 57.608 58.200 -0.011 0.000 1.302 276 S CB 0.541 63.734 63.200 -0.011 0.000 1.212 276 S HN 0.158 nan 8.310 nan 0.000 0.683 277 S N 1.324 117.017 115.700 -0.012 0.000 2.709 277 S HA 0.573 5.131 4.470 0.147 0.000 0.302 277 S C 0.605 175.206 174.600 0.002 0.000 1.127 277 S CA -0.165 58.032 58.200 -0.006 0.000 0.905 277 S CB 1.494 64.689 63.200 -0.009 0.000 1.151 277 S HN 0.410 nan 8.310 nan 0.000 0.510 278 T N -1.455 113.105 114.554 0.009 0.000 3.107 278 T HA 0.198 4.636 4.350 0.147 0.000 0.249 278 T C 0.166 174.882 174.700 0.027 0.000 1.096 278 T CA -0.077 62.035 62.100 0.021 0.000 1.012 278 T CB -0.381 68.499 68.868 0.021 0.000 0.977 278 T HN 0.656 nan 8.240 nan 0.000 0.527 279 Q N 0.113 119.923 119.800 0.018 0.000 2.527 279 Q HA 0.654 5.082 4.340 0.147 0.000 0.280 279 Q C -2.305 173.703 176.000 0.014 0.000 0.977 279 Q CA -1.129 54.690 55.803 0.026 0.000 0.837 279 Q CB 1.415 30.172 28.738 0.031 0.000 1.454 279 Q HN 0.214 nan 8.270 nan 0.000 0.387 280 A N 1.302 124.138 122.820 0.026 0.000 2.374 280 A HA 0.761 5.169 4.320 0.147 0.000 0.305 280 A C -0.881 176.717 177.584 0.024 0.000 1.053 280 A CA -0.530 51.515 52.037 0.014 0.000 0.726 280 A CB 1.850 20.853 19.000 0.005 0.000 1.229 280 A HN 0.625 nan 8.150 nan 0.000 0.431 281 S N 0.955 116.651 115.700 -0.008 0.000 2.617 281 S HA 0.738 5.296 4.470 0.147 0.000 0.283 281 S C -0.391 174.174 174.600 -0.058 0.000 1.189 281 S CA -0.279 57.902 58.200 -0.032 0.000 1.036 281 S CB 0.807 63.978 63.200 -0.048 0.000 1.014 281 S HN 0.540 nan 8.310 nan 0.000 0.522 282 I N 2.030 122.540 120.570 -0.100 0.000 2.478 282 I HA 0.341 4.599 4.170 0.147 0.000 0.287 282 I C -0.647 175.412 176.117 -0.098 0.000 1.042 282 I CA -0.281 60.953 61.300 -0.110 0.000 1.067 282 I CB 2.012 39.898 38.000 -0.189 0.000 1.233 282 I HN 0.540 nan 8.210 nan 0.000 0.431 283 E N 7.030 127.192 120.200 -0.064 0.000 2.191 283 E HA 0.590 5.028 4.350 0.147 0.000 0.263 283 E C -1.164 175.510 176.600 0.124 0.000 0.881 283 E CA -0.476 55.922 56.400 -0.002 0.000 0.757 283 E CB 2.580 32.063 29.700 -0.362 0.000 1.147 283 E HN 0.418 nan 8.360 nan 0.000 0.414 284 I N 2.903 123.648 120.570 0.292 0.000 2.439 284 I HA 0.217 4.475 4.170 0.147 0.000 0.283 284 I C -0.626 175.661 176.117 0.283 0.000 1.023 284 I CA -0.865 60.575 61.300 0.233 0.000 1.100 284 I CB 1.413 39.532 38.000 0.197 0.000 1.238 284 I HN 0.327 nan 8.210 nan 0.000 0.445 285 D N 3.919 124.461 120.400 0.236 0.000 2.382 285 D HA 0.040 4.768 4.640 0.147 0.000 0.245 285 D C 0.770 177.135 176.300 0.108 0.000 1.120 285 D CA 0.545 54.660 54.000 0.192 0.000 0.890 285 D CB 1.136 42.032 40.800 0.160 0.000 1.201 285 D HN 0.559 nan 8.370 nan 0.000 0.433 286 S N 1.054 116.797 115.700 0.072 0.000 3.550 286 S HA -0.223 4.335 4.470 0.147 0.000 0.372 286 S C 0.986 175.611 174.600 0.042 0.000 0.966 286 S CA 0.201 58.426 58.200 0.041 0.000 1.229 286 S CB -0.966 62.249 63.200 0.025 0.000 0.917 286 S HN 0.483 nan 8.310 nan 0.000 0.496 287 L N 1.238 122.500 121.223 0.065 0.000 2.056 287 L HA 0.319 4.748 4.340 0.147 0.000 0.207 287 L C 0.340 177.213 176.870 0.007 0.000 1.078 287 L CA 1.969 56.816 54.840 0.012 0.000 0.749 287 L CB -0.018 42.015 42.059 -0.044 0.000 0.901 287 L HN 0.738 nan 8.230 nan 0.000 0.433 288 Y N 0.133 120.347 120.300 -0.144 0.000 2.399 288 Y HA 0.290 4.930 4.550 0.148 0.000 0.327 288 Y C -0.258 175.635 175.900 -0.011 0.000 1.111 288 Y CA -1.474 56.539 58.100 -0.145 0.000 1.047 288 Y CB 0.718 38.955 38.460 -0.372 0.000 1.259 288 Y HN 0.314 nan 8.280 nan 0.000 0.434 289 E N 4.203 124.001 120.200 -0.670 0.000 2.269 289 E HA -0.268 4.170 4.350 0.147 0.000 0.223 289 E C 1.065 177.562 176.600 -0.173 0.000 1.244 289 E CA 1.112 57.242 56.400 -0.451 0.000 0.713 289 E CB -1.231 28.146 29.700 -0.539 0.000 1.178 289 E HN 1.294 nan 8.360 nan 0.000 0.370 290 G N -0.125 108.609 108.800 -0.110 0.000 2.175 290 G HA2 -0.336 3.712 3.960 0.147 0.000 0.265 290 G HA3 -0.336 3.712 3.960 0.147 0.000 0.265 290 G C 0.321 175.207 174.900 -0.024 0.000 0.979 290 G CA 0.554 45.624 45.100 -0.050 0.000 0.663 290 G HN 0.463 nan 8.290 nan 0.000 0.533 291 I N 1.663 122.237 120.570 0.006 0.000 2.315 291 I HA 0.271 4.529 4.170 0.147 0.000 0.291 291 I C -0.224 175.928 176.117 0.057 0.000 1.006 291 I CA -0.924 60.378 61.300 0.003 0.000 1.265 291 I CB 0.877 38.867 38.000 -0.017 0.000 1.387 291 I HN -0.081 nan 8.210 nan 0.000 0.475 292 D N 5.607 125.981 120.400 -0.043 0.000 2.372 292 D HA 0.173 4.901 4.640 0.147 0.000 0.243 292 D C -0.765 175.559 176.300 0.039 0.000 1.121 292 D CA 0.336 54.287 54.000 -0.082 0.000 0.898 292 D CB 1.218 41.792 40.800 -0.376 0.000 1.202 292 D HN 0.215 nan 8.370 nan 0.000 0.428 293 F N 2.895 122.805 119.950 -0.067 0.000 2.646 293 F HA 0.225 4.839 4.527 0.146 0.000 0.364 293 F C -1.604 174.308 175.800 0.188 0.000 1.137 293 F CA -0.846 57.207 58.000 0.088 0.000 1.085 293 F CB 0.358 39.487 39.000 0.216 0.000 1.331 293 F HN 0.071 nan 8.300 nan 0.000 0.472 294 Y N 3.286 123.430 120.300 -0.260 0.000 2.328 294 Y HA 0.657 5.295 4.550 0.146 0.000 0.337 294 Y C 0.552 176.152 175.900 -0.500 0.000 0.966 294 Y CA -1.294 56.623 58.100 -0.304 0.000 1.136 294 Y CB 1.508 39.889 38.460 -0.131 0.000 1.170 294 Y HN 0.508 nan 8.280 nan 0.000 0.470 295 T N 1.162 115.501 114.554 -0.359 0.000 2.681 295 T HA 0.779 5.217 4.350 0.147 0.000 0.296 295 T C -1.119 173.504 174.700 -0.127 0.000 1.157 295 T CA -0.478 61.429 62.100 -0.321 0.000 1.025 295 T CB 1.388 69.894 68.868 -0.603 0.000 1.441 295 T HN 0.694 nan 8.240 nan 0.000 0.504 296 S N 0.549 116.268 115.700 0.031 0.000 2.579 296 S HA 0.802 5.360 4.470 0.147 0.000 0.272 296 S C -1.585 173.180 174.600 0.275 0.000 1.141 296 S CA -0.782 57.479 58.200 0.102 0.000 0.843 296 S CB 1.481 64.714 63.200 0.056 0.000 1.122 296 S HN 0.931 nan 8.310 nan 0.000 0.468 297 I N 2.100 122.827 120.570 0.260 0.000 2.686 297 I HA 0.615 4.873 4.170 0.147 0.000 0.295 297 I C -0.126 176.073 176.117 0.137 0.000 1.114 297 I CA -0.357 61.097 61.300 0.256 0.000 1.038 297 I CB 2.345 40.562 38.000 0.360 0.000 1.238 297 I HN 1.076 nan 8.210 nan 0.000 0.420 298 T N 2.489 117.105 114.554 0.103 0.000 2.902 298 T HA 0.366 4.804 4.350 0.147 0.000 0.280 298 T C 1.037 175.799 174.700 0.103 0.000 0.992 298 T CA -0.365 61.782 62.100 0.079 0.000 1.015 298 T CB 1.648 70.552 68.868 0.060 0.000 1.044 298 T HN 0.789 nan 8.240 nan 0.000 0.520 299 R N 0.913 121.471 120.500 0.096 0.000 2.097 299 R HA -0.089 4.339 4.340 0.147 0.000 0.236 299 R C 2.668 179.065 176.300 0.161 0.000 1.135 299 R CA 2.086 58.278 56.100 0.153 0.000 0.934 299 R CB -1.282 29.082 30.300 0.107 0.000 0.846 299 R HN 0.868 nan 8.270 nan 0.000 0.431 300 A N 0.830 123.701 122.820 0.084 0.000 1.882 300 A HA -0.342 4.066 4.320 0.147 0.000 0.220 300 A C 2.205 179.794 177.584 0.009 0.000 1.253 300 A CA 2.371 54.432 52.037 0.040 0.000 0.664 300 A CB -0.872 18.142 19.000 0.024 0.000 0.838 300 A HN 0.419 nan 8.150 nan 0.000 0.460 301 R N -1.258 119.246 120.500 0.007 0.000 2.127 301 R HA -0.131 4.298 4.340 0.147 0.000 0.238 301 R C 1.777 178.016 176.300 -0.102 0.000 1.134 301 R CA 1.898 57.957 56.100 -0.069 0.000 0.975 301 R CB -0.827 29.419 30.300 -0.091 0.000 0.865 301 R HN 0.579 nan 8.270 nan 0.000 0.447 302 F N 1.183 121.051 119.950 -0.136 0.000 2.113 302 F HA -0.074 4.542 4.527 0.148 0.000 0.297 302 F C 1.645 177.345 175.800 -0.167 0.000 1.103 302 F CA 1.857 59.777 58.000 -0.133 0.000 1.248 302 F CB -0.284 38.698 39.000 -0.031 0.000 0.999 302 F HN 0.112 nan 8.300 nan 0.000 0.475 303 E N -0.007 120.007 120.200 -0.309 0.000 2.077 303 E HA -0.273 4.165 4.350 0.147 0.000 0.193 303 E C 2.183 178.491 176.600 -0.488 0.000 0.989 303 E CA 1.405 57.574 56.400 -0.386 0.000 0.800 303 E CB -0.424 29.268 29.700 -0.014 0.000 0.746 303 E HN 0.643 nan 8.360 nan 0.000 0.452 304 E N 1.280 121.302 120.200 -0.296 0.000 2.077 304 E HA -0.202 4.237 4.350 0.147 0.000 0.193 304 E C 2.135 178.547 176.600 -0.313 0.000 0.989 304 E CA 0.743 56.992 56.400 -0.252 0.000 0.800 304 E CB -0.099 29.509 29.700 -0.155 0.000 0.746 304 E HN 0.225 nan 8.360 nan 0.000 0.452 305 L N 0.299 121.309 121.223 -0.355 0.000 2.261 305 L HA -0.165 4.264 4.340 0.147 0.000 0.216 305 L C 1.219 177.844 176.870 -0.408 0.000 1.114 305 L CA 1.239 55.877 54.840 -0.336 0.000 0.777 305 L CB -0.234 41.625 42.059 -0.333 0.000 0.910 305 L HN 0.199 nan 8.230 nan 0.000 0.440 306 N N -1.814 116.483 118.700 -0.672 0.000 2.170 306 N HA 0.181 5.009 4.740 0.147 0.000 0.222 306 N C 1.511 176.438 175.510 -0.971 0.000 1.218 306 N CA 0.423 52.929 53.050 -0.906 0.000 0.889 306 N CB 0.558 38.147 38.487 -1.496 0.000 1.083 306 N HN 0.102 nan 8.380 nan 0.000 0.520 307 A N 1.442 123.885 122.820 -0.629 0.000 1.940 307 A HA -0.237 4.171 4.320 0.147 0.000 0.219 307 A C 1.860 179.310 177.584 -0.223 0.000 1.176 307 A CA 1.946 53.748 52.037 -0.392 0.000 0.631 307 A CB -0.400 18.467 19.000 -0.223 0.000 0.814 307 A HN 0.495 nan 8.150 nan 0.000 0.446 308 D N 0.257 120.545 120.400 -0.187 0.000 2.183 308 D HA -0.124 4.604 4.640 0.147 0.000 0.203 308 D C 1.849 178.125 176.300 -0.041 0.000 0.969 308 D CA 1.187 55.135 54.000 -0.087 0.000 0.842 308 D CB -0.571 40.187 40.800 -0.069 0.000 0.957 308 D HN 0.508 nan 8.370 nan 0.000 0.484 309 L N -0.778 120.401 121.223 -0.072 0.000 2.109 309 L HA -0.057 4.371 4.340 0.147 0.000 0.207 309 L C 2.612 179.611 176.870 0.215 0.000 1.086 309 L CA 0.511 55.403 54.840 0.086 0.000 0.760 309 L CB -0.463 41.706 42.059 0.184 0.000 0.910 309 L HN -0.130 nan 8.230 nan 0.000 0.437 310 F N 0.799 120.686 119.950 -0.105 0.000 2.051 310 F HA -0.203 4.403 4.527 0.131 0.000 0.296 310 F C 2.828 178.584 175.800 -0.073 0.000 1.122 310 F CA 1.292 59.200 58.000 -0.153 0.000 1.201 310 F CB -1.065 37.786 39.000 -0.249 0.000 0.978 310 F HN -0.032 nan 8.300 nan 0.000 0.472 311 R N 0.538 121.118 120.500 0.134 0.000 2.103 311 R HA -0.134 4.294 4.340 0.147 0.000 0.242 311 R C 2.394 178.729 176.300 0.057 0.000 1.142 311 R CA 1.502 57.633 56.100 0.053 0.000 0.960 311 R CB -1.282 29.032 30.300 0.024 0.000 0.858 311 R HN 0.332 nan 8.270 nan 0.000 0.439 312 G N -1.368 107.485 108.800 0.088 0.000 2.498 312 G HA2 -0.259 3.789 3.960 0.147 0.000 0.219 312 G HA3 -0.259 3.789 3.960 0.147 0.000 0.219 312 G C 1.251 176.253 174.900 0.169 0.000 1.119 312 G CA 1.233 46.397 45.100 0.106 0.000 0.766 312 G HN 0.563 nan 8.290 nan 0.000 0.552 313 T N -0.907 113.763 114.554 0.194 0.000 3.098 313 T HA 0.125 4.563 4.350 0.147 0.000 0.266 313 T C 2.082 177.024 174.700 0.404 0.000 1.145 313 T CA 0.388 62.682 62.100 0.325 0.000 1.092 313 T CB -0.160 68.855 68.868 0.244 0.000 0.908 313 T HN 0.229 nan 8.240 nan 0.000 0.526 314 L N 0.483 121.780 121.223 0.124 0.000 2.558 314 L HA 0.159 4.587 4.340 0.147 0.000 0.225 314 L C 1.900 178.756 176.870 -0.024 0.000 1.128 314 L CA 0.283 55.063 54.840 -0.101 0.000 0.868 314 L CB -0.217 41.597 42.059 -0.408 0.000 1.006 314 L HN 0.179 nan 8.230 nan 0.000 0.454 315 D N 0.547 120.994 120.400 0.078 0.000 2.149 315 D HA -0.058 4.670 4.640 0.147 0.000 0.206 315 D C -0.479 175.850 176.300 0.047 0.000 0.967 315 D CA 0.920 54.958 54.000 0.063 0.000 0.848 315 D CB -1.351 39.489 40.800 0.067 0.000 0.998 315 D HN 0.198 nan 8.370 nan 0.000 0.474 316 P HA -0.087 nan 4.420 nan 0.000 0.219 316 P C 1.760 179.042 177.300 -0.031 0.000 1.146 316 P CA 0.584 63.631 63.100 -0.087 0.000 0.808 316 P CB 0.130 31.614 31.700 -0.360 0.000 0.779 317 V N 0.222 120.174 119.914 0.065 0.000 2.295 317 V HA -0.263 3.945 4.120 0.147 0.000 0.246 317 V C 2.244 178.436 176.094 0.163 0.000 1.049 317 V CA 1.939 64.333 62.300 0.155 0.000 1.024 317 V CB -1.128 30.797 31.823 0.170 0.000 0.648 317 V HN 0.208 nan 8.190 nan 0.000 0.447 318 E N -0.428 119.848 120.200 0.128 0.000 2.072 318 E HA -0.164 4.274 4.350 0.147 0.000 0.191 318 E C 2.362 179.020 176.600 0.096 0.000 0.985 318 E CA 0.737 57.224 56.400 0.145 0.000 0.801 318 E CB -0.140 29.640 29.700 0.133 0.000 0.750 318 E HN 0.426 nan 8.360 nan 0.000 0.452 319 K N 0.786 121.221 120.400 0.059 0.000 2.001 319 K HA -0.183 4.225 4.320 0.147 0.000 0.214 319 K C 2.256 178.880 176.600 0.039 0.000 1.050 319 K CA 1.281 57.589 56.287 0.034 0.000 0.934 319 K CB -0.470 32.033 32.500 0.004 0.000 0.718 319 K HN 0.092 nan 8.250 nan 0.000 0.443 320 A N 1.429 124.272 122.820 0.039 0.000 1.892 320 A HA -0.182 4.226 4.320 0.147 0.000 0.218 320 A C 2.334 179.964 177.584 0.076 0.000 1.188 320 A CA 1.602 53.669 52.037 0.049 0.000 0.631 320 A CB -0.731 18.298 19.000 0.048 0.000 0.822 320 A HN 0.244 nan 8.150 nan 0.000 0.447 321 L N -0.864 120.426 121.223 0.111 0.000 2.156 321 L HA -0.154 4.274 4.340 0.147 0.000 0.208 321 L C 2.754 179.674 176.870 0.083 0.000 1.095 321 L CA 1.605 56.516 54.840 0.119 0.000 0.770 321 L CB -0.338 41.825 42.059 0.173 0.000 0.914 321 L HN 0.632 nan 8.230 nan 0.000 0.439 322 R N -0.772 119.771 120.500 0.071 0.000 2.127 322 R HA -0.057 4.371 4.340 0.147 0.000 0.217 322 R C 1.505 177.830 176.300 0.042 0.000 1.074 322 R CA 1.160 57.291 56.100 0.052 0.000 0.991 322 R CB -0.440 29.889 30.300 0.047 0.000 0.895 322 R HN 0.102 nan 8.270 nan 0.000 0.450 323 D N 1.369 121.793 120.400 0.040 0.000 2.178 323 D HA -0.055 4.673 4.640 0.147 0.000 0.202 323 D C 1.480 177.803 176.300 0.038 0.000 0.974 323 D CA 1.647 55.667 54.000 0.034 0.000 0.841 323 D CB -0.053 40.765 40.800 0.030 0.000 0.953 323 D HN 0.480 nan 8.370 nan 0.000 0.478 324 A N 0.222 123.070 122.820 0.045 0.000 2.251 324 A HA 0.025 4.433 4.320 0.147 0.000 0.209 324 A C 0.604 178.213 177.584 0.043 0.000 1.187 324 A CA -0.022 52.043 52.037 0.046 0.000 0.823 324 A CB -0.354 18.679 19.000 0.055 0.000 0.846 324 A HN 0.137 nan 8.150 nan 0.000 0.486 325 K N -1.082 119.342 120.400 0.040 0.000 3.278 325 K HA -0.172 4.236 4.320 0.147 0.000 0.270 325 K C -1.010 175.611 176.600 0.035 0.000 0.955 325 K CA 0.735 57.043 56.287 0.035 0.000 0.723 325 K CB -1.790 30.727 32.500 0.028 0.000 1.382 325 K HN 0.545 nan 8.250 nan 0.000 0.461 326 L N 0.270 121.519 121.223 0.043 0.000 2.408 326 L HA 0.384 4.812 4.340 0.147 0.000 0.268 326 L C 0.123 177.020 176.870 0.044 0.000 0.986 326 L CA -1.314 53.549 54.840 0.039 0.000 0.820 326 L CB 1.765 43.849 42.059 0.043 0.000 1.303 326 L HN -0.018 nan 8.230 nan 0.000 0.411 327 D N 0.955 121.370 120.400 0.024 0.000 2.360 327 D HA 0.059 4.787 4.640 0.147 0.000 0.242 327 D C 0.827 177.146 176.300 0.032 0.000 1.184 327 D CA -0.194 53.814 54.000 0.013 0.000 0.930 327 D CB 1.069 41.862 40.800 -0.011 0.000 1.161 327 D HN 0.502 nan 8.370 nan 0.000 0.447 328 K N -0.917 119.495 120.400 0.020 0.000 2.525 328 K HA 0.010 4.419 4.320 0.147 0.000 0.192 328 K C 1.147 177.795 176.600 0.080 0.000 1.029 328 K CA 0.526 56.876 56.287 0.106 0.000 1.029 328 K CB 0.053 32.510 32.500 -0.072 0.000 0.814 328 K HN 0.074 nan 8.250 nan 0.000 0.503 329 S N 1.738 117.430 115.700 -0.013 0.000 2.402 329 S HA -0.149 4.409 4.470 0.147 0.000 0.229 329 S C 1.486 176.037 174.600 -0.081 0.000 1.021 329 S CA 1.122 59.300 58.200 -0.036 0.000 0.974 329 S CB -0.215 62.960 63.200 -0.043 0.000 0.800 329 S HN 0.501 nan 8.310 nan 0.000 0.484 330 Q N 0.066 119.806 119.800 -0.100 0.000 2.360 330 Q HA 0.320 4.748 4.340 0.147 0.000 0.202 330 Q C -0.535 175.187 176.000 -0.463 0.000 0.915 330 Q CA -0.057 55.611 55.803 -0.226 0.000 0.943 330 Q CB -0.119 28.564 28.738 -0.092 0.000 1.064 330 Q HN 0.416 nan 8.270 nan 0.000 0.511 331 I N 1.457 121.849 120.570 -0.297 0.000 2.396 331 I HA -0.059 4.199 4.170 0.147 0.000 0.289 331 I C 1.086 176.958 176.117 -0.410 0.000 1.056 331 I CA 0.121 61.216 61.300 -0.342 0.000 1.365 331 I CB 0.630 38.461 38.000 -0.282 0.000 1.407 331 I HN 0.187 nan 8.210 nan 0.000 0.509 332 H N 3.622 122.640 119.070 -0.087 0.000 2.486 332 H HA 0.260 4.905 4.556 0.147 0.000 0.287 332 H C -0.294 174.970 175.328 -0.107 0.000 1.010 332 H CA 0.454 56.457 56.048 -0.074 0.000 1.324 332 H CB 0.379 30.109 29.762 -0.054 0.000 1.446 332 H HN 0.532 nan 8.280 nan 0.000 0.537 333 D N 0.225 120.597 120.400 -0.047 0.000 2.934 333 D HA 0.384 5.113 4.640 0.147 0.000 0.230 333 D C -1.068 175.116 176.300 -0.193 0.000 1.204 333 D CA -0.432 53.505 54.000 -0.105 0.000 0.873 333 D CB 2.484 43.249 40.800 -0.059 0.000 1.645 333 D HN -0.082 nan 8.370 nan 0.000 0.502 334 I N 1.585 122.024 120.570 -0.219 0.000 2.406 334 I HA 0.447 4.705 4.170 0.147 0.000 0.290 334 I C -0.746 175.268 176.117 -0.172 0.000 0.999 334 I CA -0.831 60.339 61.300 -0.216 0.000 1.124 334 I CB 1.902 39.746 38.000 -0.260 0.000 1.289 334 I HN 0.099 nan 8.210 nan 0.000 0.441 335 V N 6.580 126.428 119.914 -0.109 0.000 2.495 335 V HA 0.491 4.699 4.120 0.147 0.000 0.298 335 V C -0.156 175.950 176.094 0.020 0.000 1.031 335 V CA -0.716 61.501 62.300 -0.137 0.000 0.871 335 V CB 1.888 33.653 31.823 -0.096 0.000 0.988 335 V HN 0.441 nan 8.190 nan 0.000 0.432 336 L N 5.867 127.105 121.223 0.025 0.000 2.296 336 L HA 0.806 5.234 4.340 0.147 0.000 0.286 336 L C -0.345 176.624 176.870 0.165 0.000 1.023 336 L CA -0.607 54.318 54.840 0.141 0.000 0.812 336 L CB 1.654 43.765 42.059 0.086 0.000 1.223 336 L HN 0.629 nan 8.230 nan 0.000 0.421 337 V N 0.071 120.098 119.914 0.188 0.000 3.159 337 V HA 1.056 5.264 4.120 0.147 0.000 0.308 337 V C -0.202 175.976 176.094 0.140 0.000 1.190 337 V CA -0.108 62.279 62.300 0.145 0.000 1.037 337 V CB 1.722 33.617 31.823 0.120 0.000 1.060 337 V HN 0.985 nan 8.190 nan 0.000 0.437 338 G N 1.061 109.924 108.800 0.105 0.000 2.785 338 G HA2 0.290 4.338 3.960 0.147 0.000 0.686 338 G HA3 0.290 4.338 3.960 0.147 0.000 0.686 338 G C 0.582 175.537 174.900 0.091 0.000 1.155 338 G CA -0.181 44.976 45.100 0.095 0.000 0.760 338 G HN 2.144 nan 8.290 nan 0.000 0.624 339 G N 0.052 108.894 108.800 0.069 0.000 2.448 339 G HA2 0.043 4.091 3.960 0.147 0.000 0.219 339 G HA3 0.043 4.091 3.960 0.147 0.000 0.219 339 G C 1.956 176.909 174.900 0.089 0.000 1.127 339 G CA 1.960 47.095 45.100 0.059 0.000 0.766 339 G HN 1.376 nan 8.290 nan 0.000 0.552 340 S N 0.463 116.236 115.700 0.122 0.000 2.481 340 S HA -0.090 4.468 4.470 0.147 0.000 0.231 340 S C 2.492 177.176 174.600 0.141 0.000 0.996 340 S CA 1.413 59.722 58.200 0.182 0.000 0.942 340 S CB -0.282 63.081 63.200 0.271 0.000 0.768 340 S HN 0.696 nan 8.310 nan 0.000 0.520 341 T N -0.018 114.618 114.554 0.137 0.000 3.155 341 T HA 0.060 4.498 4.350 0.147 0.000 0.264 341 T C 1.412 176.134 174.700 0.036 0.000 1.160 341 T CA 0.536 62.705 62.100 0.114 0.000 1.075 341 T CB -0.247 68.729 68.868 0.181 0.000 0.921 341 T HN 0.238 nan 8.240 nan 0.000 0.533 342 R N 0.071 120.594 120.500 0.039 0.000 2.236 342 R HA 0.321 4.749 4.340 0.147 0.000 0.208 342 R C 0.403 176.698 176.300 -0.008 0.000 1.036 342 R CA 0.135 56.245 56.100 0.017 0.000 1.001 342 R CB -0.191 30.125 30.300 0.027 0.000 0.896 342 R HN 0.479 nan 8.270 nan 0.000 0.464 343 I N 2.447 122.998 120.570 -0.031 0.000 2.505 343 I HA 0.014 4.272 4.170 0.147 0.000 0.287 343 I C -1.593 174.446 176.117 -0.131 0.000 1.104 343 I CA -1.605 59.653 61.300 -0.069 0.000 1.387 343 I CB 1.134 39.030 38.000 -0.174 0.000 1.404 343 I HN -0.132 nan 8.210 nan 0.000 0.528 344 P HA -0.215 nan 4.420 nan 0.000 0.216 344 P C 1.542 178.772 177.300 -0.117 0.000 1.153 344 P CA 1.079 64.139 63.100 -0.067 0.000 0.858 344 P CB 0.190 31.879 31.700 -0.019 0.000 0.789 345 K N 0.146 120.463 120.400 -0.140 0.000 2.074 345 K HA -0.131 4.277 4.320 0.147 0.000 0.209 345 K C 1.956 178.368 176.600 -0.314 0.000 1.048 345 K CA 1.518 57.701 56.287 -0.174 0.000 0.926 345 K CB -1.251 31.205 32.500 -0.073 0.000 0.713 345 K HN 0.103 nan 8.250 nan 0.000 0.444 346 I N 0.400 120.661 120.570 -0.516 0.000 2.252 346 I HA -0.292 3.966 4.170 0.147 0.000 0.245 346 I C 2.268 178.188 176.117 -0.328 0.000 1.102 346 I CA 1.247 62.253 61.300 -0.490 0.000 1.385 346 I CB -0.338 37.338 38.000 -0.540 0.000 1.064 346 I HN 0.333 nan 8.210 nan 0.000 0.414 347 Q N 0.646 120.301 119.800 -0.241 0.000 2.096 347 Q HA -0.256 4.172 4.340 0.147 0.000 0.204 347 Q C 2.239 178.162 176.000 -0.129 0.000 0.982 347 Q CA 1.444 57.144 55.803 -0.171 0.000 0.850 347 Q CB -0.188 28.484 28.738 -0.109 0.000 0.901 347 Q HN 0.398 nan 8.270 nan 0.000 0.422 348 K N 0.920 121.252 120.400 -0.113 0.000 2.097 348 K HA -0.136 4.272 4.320 0.147 0.000 0.205 348 K C 2.007 178.570 176.600 -0.062 0.000 1.050 348 K CA 0.862 57.108 56.287 -0.069 0.000 0.938 348 K CB -0.014 32.456 32.500 -0.051 0.000 0.718 348 K HN 0.170 nan 8.250 nan 0.000 0.442 349 L N 0.397 121.560 121.223 -0.100 0.000 2.109 349 L HA -0.158 4.270 4.340 0.147 0.000 0.207 349 L C 2.246 179.078 176.870 -0.064 0.000 1.086 349 L CA 0.393 55.185 54.840 -0.079 0.000 0.760 349 L CB -0.514 41.476 42.059 -0.115 0.000 0.910 349 L HN 0.066 nan 8.230 nan 0.000 0.437 350 L N 0.029 121.181 121.223 -0.119 0.000 2.056 350 L HA -0.159 4.269 4.340 0.147 0.000 0.207 350 L C 2.684 179.626 176.870 0.120 0.000 1.078 350 L CA 1.627 56.443 54.840 -0.040 0.000 0.749 350 L CB -1.082 40.857 42.059 -0.199 0.000 0.901 350 L HN 0.327 nan 8.230 nan 0.000 0.433 351 Q N -0.176 119.651 119.800 0.044 0.000 2.084 351 Q HA -0.182 4.246 4.340 0.147 0.000 0.202 351 Q C 1.732 177.778 176.000 0.075 0.000 0.978 351 Q CA 1.813 57.658 55.803 0.069 0.000 0.844 351 Q CB -0.111 28.638 28.738 0.019 0.000 0.898 351 Q HN 0.434 nan 8.270 nan 0.000 0.426 352 D N -0.691 119.736 120.400 0.044 0.000 2.117 352 D HA -0.123 4.606 4.640 0.147 0.000 0.198 352 D C 1.465 177.772 176.300 0.012 0.000 0.982 352 D CA 0.797 54.813 54.000 0.026 0.000 0.828 352 D CB -0.420 40.390 40.800 0.017 0.000 0.967 352 D HN 0.267 nan 8.370 nan 0.000 0.464 353 F N 0.314 120.158 119.950 -0.176 0.000 2.126 353 F HA -0.086 4.539 4.527 0.165 0.000 0.299 353 F C 1.015 176.523 175.800 -0.487 0.000 1.096 353 F CA 1.101 58.882 58.000 -0.366 0.000 1.255 353 F CB -0.123 38.569 39.000 -0.513 0.000 0.997 353 F HN -0.168 nan 8.300 nan 0.000 0.479 354 F N 0.804 120.809 119.950 0.093 0.000 2.899 354 F HA 0.185 4.795 4.527 0.140 0.000 0.308 354 F C 0.369 176.151 175.800 -0.030 0.000 1.221 354 F CA -0.949 57.048 58.000 -0.005 0.000 1.265 354 F CB -1.036 37.991 39.000 0.045 0.000 1.253 354 F HN -0.164 nan 8.300 nan 0.000 0.534 355 N N 1.889 120.613 118.700 0.039 0.000 2.142 355 N HA 0.014 4.842 4.740 0.147 0.000 0.282 355 N C 1.156 176.688 175.510 0.037 0.000 1.342 355 N CA 1.522 54.583 53.050 0.019 0.000 0.831 355 N CB 0.351 38.819 38.487 -0.032 0.000 1.083 355 N HN 0.700 nan 8.380 nan 0.000 0.492 356 G N 0.435 109.257 108.800 0.037 0.000 2.159 356 G HA2 -0.209 3.839 3.960 0.147 0.000 0.256 356 G HA3 -0.209 3.839 3.960 0.147 0.000 0.256 356 G C 0.229 175.149 174.900 0.032 0.000 0.977 356 G CA 0.786 45.902 45.100 0.027 0.000 0.652 356 G HN 0.944 nan 8.290 nan 0.000 0.531 357 K N -0.289 120.142 120.400 0.051 0.000 2.095 357 K HA 0.937 5.345 4.320 0.147 0.000 0.252 357 K C 0.132 176.735 176.600 0.005 0.000 0.977 357 K CA 0.789 57.093 56.287 0.028 0.000 0.900 357 K CB 0.431 32.948 32.500 0.027 0.000 1.060 357 K HN 1.738 nan 8.250 nan 0.000 0.449 358 E N 1.370 121.556 120.200 -0.024 0.000 2.229 358 E HA 0.547 4.985 4.350 0.147 0.000 0.283 358 E C -0.428 176.122 176.600 -0.083 0.000 1.030 358 E CA -0.591 55.784 56.400 -0.042 0.000 0.836 358 E CB 0.441 30.116 29.700 -0.041 0.000 1.068 358 E HN 0.526 nan 8.360 nan 0.000 0.401 359 L N 3.586 124.762 121.223 -0.079 0.000 2.257 359 L HA 0.283 4.711 4.340 0.147 0.000 0.290 359 L C -0.181 176.588 176.870 -0.168 0.000 1.044 359 L CA -0.823 53.949 54.840 -0.113 0.000 0.810 359 L CB 1.175 43.191 42.059 -0.071 0.000 1.193 359 L HN 0.597 nan 8.230 nan 0.000 0.425 360 N N 5.128 123.639 118.700 -0.314 0.000 2.414 360 N HA 0.159 4.987 4.740 0.147 0.000 0.256 360 N C 0.276 175.508 175.510 -0.464 0.000 1.029 360 N CA -0.142 52.539 53.050 -0.616 0.000 0.948 360 N CB 1.475 39.176 38.487 -1.311 0.000 1.102 360 N HN 0.645 nan 8.380 nan 0.000 0.496 361 K N -1.151 119.189 120.400 -0.101 0.000 2.618 361 K HA 0.041 4.449 4.320 0.147 0.000 0.205 361 K C 0.592 177.303 176.600 0.185 0.000 1.445 361 K CA -0.188 56.147 56.287 0.081 0.000 1.034 361 K CB -0.175 32.331 32.500 0.010 0.000 1.209 361 K HN 0.234 nan 8.250 nan 0.000 0.627 362 S N 0.547 116.406 115.700 0.266 0.000 2.562 362 S HA 0.216 4.774 4.470 0.147 0.000 0.221 362 S C 0.797 175.430 174.600 0.056 0.000 0.975 362 S CA -0.419 57.868 58.200 0.145 0.000 0.918 362 S CB -0.501 62.766 63.200 0.111 0.000 0.772 362 S HN 0.282 nan 8.310 nan 0.000 0.531 363 I N 2.566 123.137 120.570 0.001 0.000 2.440 363 I HA 0.184 4.442 4.170 0.147 0.000 0.294 363 I C 0.535 176.625 176.117 -0.045 0.000 0.995 363 I CA -0.725 60.461 61.300 -0.191 0.000 1.306 363 I CB 0.823 38.441 38.000 -0.636 0.000 1.407 363 I HN 0.167 nan 8.210 nan 0.000 0.501 364 N N 7.956 126.640 118.700 -0.026 0.000 2.315 364 N HA -0.030 4.798 4.740 0.147 0.000 0.270 364 N C -1.538 173.985 175.510 0.021 0.000 1.329 364 N CA -0.788 52.268 53.050 0.009 0.000 0.860 364 N CB 0.738 39.233 38.487 0.014 0.000 1.095 364 N HN 0.323 nan 8.380 nan 0.000 0.487 365 P HA -0.170 nan 4.420 nan 0.000 0.220 365 P C -0.170 177.161 177.300 0.052 0.000 1.144 365 P CA 1.282 64.421 63.100 0.065 0.000 0.800 365 P CB 0.228 31.972 31.700 0.073 0.000 0.772 366 D N -0.511 119.907 120.400 0.029 0.000 2.349 366 D HA -0.013 4.716 4.640 0.147 0.000 0.215 366 D C 1.468 177.785 176.300 0.028 0.000 1.016 366 D CA 0.597 54.609 54.000 0.019 0.000 0.870 366 D CB 0.222 41.009 40.800 -0.022 0.000 0.917 366 D HN 0.399 nan 8.370 nan 0.000 0.524 367 E N 0.189 120.411 120.200 0.036 0.000 2.453 367 E HA 0.192 4.630 4.350 0.147 0.000 0.211 367 E C 1.924 178.577 176.600 0.088 0.000 0.897 367 E CA 0.001 56.437 56.400 0.060 0.000 1.063 367 E CB 0.493 30.234 29.700 0.068 0.000 1.080 367 E HN 0.041 nan 8.360 nan 0.000 0.512 368 A N 1.270 124.113 122.820 0.039 0.000 1.917 368 A HA -0.196 4.212 4.320 0.147 0.000 0.219 368 A C 2.392 180.007 177.584 0.052 0.000 1.182 368 A CA 1.430 53.463 52.037 -0.006 0.000 0.633 368 A CB -0.749 18.249 19.000 -0.003 0.000 0.819 368 A HN 0.117 nan 8.150 nan 0.000 0.448 369 V N -0.540 119.404 119.914 0.051 0.000 2.343 369 V HA -0.222 3.986 4.120 0.147 0.000 0.247 369 V C 2.987 179.108 176.094 0.044 0.000 1.051 369 V CA 2.016 64.334 62.300 0.032 0.000 1.036 369 V CB -1.114 30.714 31.823 0.009 0.000 0.654 369 V HN 0.636 nan 8.190 nan 0.000 0.451 370 A N -1.587 121.270 122.820 0.062 0.000 1.970 370 A HA -0.156 4.252 4.320 0.147 0.000 0.216 370 A C 2.111 179.748 177.584 0.088 0.000 1.170 370 A CA 1.339 53.407 52.037 0.053 0.000 0.645 370 A CB -0.666 18.356 19.000 0.037 0.000 0.816 370 A HN 0.609 nan 8.150 nan 0.000 0.447 371 Y N 0.624 120.911 120.300 -0.022 0.000 2.053 371 Y HA -0.222 4.416 4.550 0.147 0.000 0.277 371 Y C 2.534 178.425 175.900 -0.015 0.000 1.159 371 Y CA 1.768 59.858 58.100 -0.018 0.000 1.125 371 Y CB -0.503 37.928 38.460 -0.048 0.000 0.969 371 Y HN 0.297 nan 8.280 nan 0.000 0.492 372 G N -0.644 108.334 108.800 0.297 0.000 2.408 372 G HA2 -0.251 3.798 3.960 0.147 0.000 0.217 372 G HA3 -0.251 3.798 3.960 0.147 0.000 0.217 372 G C 1.736 176.664 174.900 0.048 0.000 1.150 372 G CA 0.830 46.026 45.100 0.161 0.000 0.776 372 G HN 0.624 nan 8.290 nan 0.000 0.542 373 A N 1.402 124.237 122.820 0.024 0.000 1.892 373 A HA 0.135 4.543 4.320 0.147 0.000 0.218 373 A C 2.847 180.423 177.584 -0.015 0.000 1.188 373 A CA 2.557 54.587 52.037 -0.011 0.000 0.631 373 A CB -0.951 18.041 19.000 -0.013 0.000 0.822 373 A HN 0.849 nan 8.150 nan 0.000 0.447 374 A N -0.701 122.117 122.820 -0.004 0.000 1.908 374 A HA -0.029 4.380 4.320 0.147 0.000 0.218 374 A C 2.252 179.820 177.584 -0.026 0.000 1.181 374 A CA 1.874 53.906 52.037 -0.008 0.000 0.627 374 A CB -1.059 17.928 19.000 -0.020 0.000 0.818 374 A HN 0.438 nan 8.150 nan 0.000 0.445 375 V N -0.257 119.623 119.914 -0.058 0.000 2.287 375 V HA -0.314 3.895 4.120 0.147 0.000 0.248 375 V C 2.769 178.742 176.094 -0.203 0.000 1.053 375 V CA 2.516 64.686 62.300 -0.217 0.000 1.027 375 V CB -0.717 31.028 31.823 -0.130 0.000 0.646 375 V HN 0.717 nan 8.190 nan 0.000 0.447 376 Q N -0.165 119.573 119.800 -0.102 0.000 2.172 376 Q HA -0.009 4.420 4.340 0.147 0.000 0.200 376 Q C 2.088 178.046 176.000 -0.069 0.000 0.964 376 Q CA 1.626 57.379 55.803 -0.083 0.000 0.855 376 Q CB -0.476 28.227 28.738 -0.059 0.000 0.918 376 Q HN 0.613 nan 8.270 nan 0.000 0.444 377 A N 0.187 122.975 122.820 -0.054 0.000 1.902 377 A HA -0.072 4.336 4.320 0.147 0.000 0.217 377 A C 2.248 179.812 177.584 -0.032 0.000 1.181 377 A CA 1.727 53.744 52.037 -0.033 0.000 0.623 377 A CB -1.060 17.931 19.000 -0.016 0.000 0.818 377 A HN 0.482 nan 8.150 nan 0.000 0.443 378 A N -0.329 122.462 122.820 -0.047 0.000 1.969 378 A HA -0.025 4.383 4.320 0.147 0.000 0.218 378 A C 2.091 179.640 177.584 -0.058 0.000 1.169 378 A CA 1.429 53.446 52.037 -0.034 0.000 0.635 378 A CB -0.525 18.463 19.000 -0.019 0.000 0.810 378 A HN 0.498 nan 8.150 nan 0.000 0.445 379 I N -0.672 119.841 120.570 -0.095 0.000 2.163 379 I HA -0.190 4.068 4.170 0.147 0.000 0.240 379 I C 1.969 178.063 176.117 -0.039 0.000 1.081 379 I CA 0.711 61.967 61.300 -0.074 0.000 1.353 379 I CB -0.217 37.728 38.000 -0.091 0.000 1.054 379 I HN 0.179 nan 8.210 nan 0.000 0.407 380 L N 0.197 121.400 121.223 -0.034 0.000 2.191 380 L HA -0.067 4.362 4.340 0.147 0.000 0.212 380 L C 1.728 178.590 176.870 -0.013 0.000 1.103 380 L CA 1.085 55.913 54.840 -0.020 0.000 0.769 380 L CB -1.430 40.618 42.059 -0.018 0.000 0.908 380 L HN 0.127 nan 8.230 nan 0.000 0.438 381 S N 0.000 115.692 115.700 -0.013 0.000 2.498 381 S HA 0.000 4.558 4.470 0.147 0.000 0.327 381 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 381 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517