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 2gza_1_C DATA FIRST_RESID 12 DATA SEQUENCE DEAAVKRAAS VNFHLEPLRP WLDDPQITEV CVNRPGEVFC ERASAWEYYA DATA SEQUENCE VPNLDYEHLI SLGTATARFV DQDISDSRPV LSAILPMGER IQIVRPPACE DATA SEQUENCE HGTISVTIRK PSFTRRTLED YAQQGFFKHV RPMSKSLTPF EQELLALKEA DATA SEQUENCE GDYMSFLRRA VQLERVIVVA GETGSGKTTL MKALMQEIPF DQRLITIEDV DATA SEQUENCE PELFLPDHPN HVHLFYPXXX XXXXXXPVTA ATLLRSCLRM KPTRILLAEL DATA SEQUENCE RGGEAYDFIN VAASGHGGSI TSCHAGSCEL TFERLALMVL QNRQGRQLPY DATA SEQUENCE EIIRRLLYLV VDVVVHVHNG VHDGTGRHIS EVWYDPNTKR ALSLQ 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.314 176.300 0.023 0.000 2.045 12 D CA 0.000 54.010 54.000 0.017 0.000 0.868 12 D CB 0.000 40.808 40.800 0.014 0.000 0.688 13 E N 0.783 120.995 120.200 0.019 0.000 2.097 13 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 13 E C 1.827 178.444 176.600 0.028 0.000 1.000 13 E CA 1.545 57.958 56.400 0.022 0.000 0.804 13 E CB -0.147 29.561 29.700 0.014 0.000 0.740 13 E HN 0.308 nan 8.360 nan 0.000 0.454 14 A N 1.220 124.054 122.820 0.023 0.000 1.892 14 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 14 A C 2.399 180.011 177.584 0.047 0.000 1.188 14 A CA 2.341 54.395 52.037 0.027 0.000 0.631 14 A CB -0.820 18.189 19.000 0.014 0.000 0.822 14 A HN 0.404 nan 8.150 nan 0.000 0.447 15 A N -0.801 122.045 122.820 0.045 0.000 1.898 15 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 15 A C 2.231 179.901 177.584 0.144 0.000 1.181 15 A CA 1.717 53.798 52.037 0.075 0.000 0.620 15 A CB -0.933 18.087 19.000 0.033 0.000 0.819 15 A HN 0.420 nan 8.150 nan 0.000 0.442 16 V N 0.283 120.255 119.914 0.096 0.000 2.343 16 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 16 V C 2.451 178.592 176.094 0.077 0.000 1.051 16 V CA 2.375 64.727 62.300 0.087 0.000 1.036 16 V CB -0.684 31.170 31.823 0.052 0.000 0.654 16 V HN 0.539 nan 8.190 nan 0.000 0.451 17 K N 0.103 120.541 120.400 0.064 0.000 2.057 17 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 17 K C 2.555 179.196 176.600 0.067 0.000 1.049 17 K CA 1.818 58.132 56.287 0.045 0.000 0.931 17 K CB -0.318 32.201 32.500 0.031 0.000 0.714 17 K HN 0.506 nan 8.250 nan 0.000 0.440 18 R N 0.872 121.449 120.500 0.129 0.000 2.189 18 R HA 0.113 4.453 4.340 -0.000 0.000 0.218 18 R C 2.107 178.534 176.300 0.212 0.000 1.074 18 R CA 1.392 57.616 56.100 0.206 0.000 0.991 18 R CB -1.046 29.424 30.300 0.284 0.000 0.883 18 R HN 0.330 nan 8.270 nan 0.000 0.457 19 A N 0.328 123.257 122.820 0.183 0.000 2.016 19 A HA 0.432 4.752 4.320 -0.000 0.000 0.217 19 A C 2.670 180.190 177.584 -0.106 0.000 1.162 19 A CA 1.208 53.211 52.037 -0.056 0.000 0.662 19 A CB -0.382 18.687 19.000 0.115 0.000 0.812 19 A HN 0.773 nan 8.150 nan 0.000 0.450 20 A N -0.646 122.164 122.820 -0.018 0.000 2.016 20 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 20 A C 2.335 179.911 177.584 -0.013 0.000 1.162 20 A CA 1.641 53.670 52.037 -0.014 0.000 0.662 20 A CB -0.505 18.494 19.000 -0.002 0.000 0.812 20 A HN 0.401 nan 8.150 nan 0.000 0.450 21 S N -0.181 115.505 115.700 -0.022 0.000 2.371 21 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 21 S C 1.920 176.555 174.600 0.059 0.000 1.029 21 S CA 1.374 59.565 58.200 -0.015 0.000 0.978 21 S CB -0.427 62.789 63.200 0.027 0.000 0.833 21 S HN 0.355 nan 8.310 nan 0.000 0.466 22 V N 3.124 123.040 119.914 0.004 0.000 2.287 22 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 22 V C 2.142 178.233 176.094 -0.004 0.000 1.053 22 V CA 1.749 64.040 62.300 -0.015 0.000 1.027 22 V CB -0.953 30.712 31.823 -0.263 0.000 0.646 22 V HN 0.384 nan 8.190 nan 0.000 0.447 23 N N -0.228 118.441 118.700 -0.053 0.000 2.149 23 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 23 N C 1.597 177.105 175.510 -0.003 0.000 1.019 23 N CA 1.509 54.541 53.050 -0.029 0.000 0.857 23 N CB -0.568 37.899 38.487 -0.034 0.000 0.997 23 N HN 0.547 nan 8.380 nan 0.000 0.426 24 F N 1.610 121.461 119.950 -0.166 0.000 2.095 24 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 24 F C 2.229 177.877 175.800 -0.254 0.000 1.104 24 F CA 1.644 59.494 58.000 -0.250 0.000 1.232 24 F CB -0.207 38.553 39.000 -0.401 0.000 0.987 24 F HN 0.225 nan 8.300 nan 0.000 0.475 25 H N -0.119 119.025 119.070 0.124 0.000 2.547 25 H HA 0.087 4.643 4.556 -0.000 0.000 0.272 25 H C 2.152 177.481 175.328 0.002 0.000 0.989 25 H CA 0.920 56.985 56.048 0.028 0.000 1.214 25 H CB -0.254 29.547 29.762 0.065 0.000 1.389 25 H HN 0.360 nan 8.280 nan 0.000 0.577 26 L N 0.306 121.569 121.223 0.066 0.000 2.558 26 L HA -0.027 4.313 4.340 -0.000 0.000 0.225 26 L C 2.330 179.214 176.870 0.023 0.000 1.128 26 L CA 0.131 54.999 54.840 0.047 0.000 0.868 26 L CB 0.090 42.163 42.059 0.024 0.000 1.006 26 L HN 0.076 nan 8.230 nan 0.000 0.454 27 E N 0.976 121.148 120.200 -0.046 0.000 2.114 27 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 27 E C -0.540 176.059 176.600 -0.001 0.000 1.008 27 E CA 1.589 57.945 56.400 -0.073 0.000 0.810 27 E CB -1.006 28.569 29.700 -0.209 0.000 0.739 27 E HN 0.421 nan 8.360 nan 0.000 0.456 28 P HA -0.038 nan 4.420 nan 0.000 0.234 28 P C 0.971 178.415 177.300 0.240 0.000 1.167 28 P CA 0.800 63.960 63.100 0.101 0.000 0.763 28 P CB -0.044 31.698 31.700 0.070 0.000 0.835 29 L N -2.112 119.241 121.223 0.217 0.000 2.693 29 L HA 0.281 4.621 4.340 -0.000 0.000 0.235 29 L C 2.261 179.326 176.870 0.325 0.000 1.127 29 L CA -0.209 54.849 54.840 0.363 0.000 0.914 29 L CB -0.131 42.029 42.059 0.168 0.000 1.193 29 L HN -0.187 nan 8.230 nan 0.000 0.502 30 R N 1.545 122.125 120.500 0.134 0.000 2.096 30 R HA -0.158 4.182 4.340 -0.000 0.000 0.240 30 R C -0.594 175.670 176.300 -0.060 0.000 1.139 30 R CA 2.063 58.175 56.100 0.020 0.000 0.952 30 R CB -1.223 29.056 30.300 -0.035 0.000 0.854 30 R HN 0.173 nan 8.270 nan 0.000 0.436 31 P HA -0.194 nan 4.420 nan 0.000 0.215 31 P C 0.673 177.713 177.300 -0.435 0.000 1.153 31 P CA 1.366 64.171 63.100 -0.491 0.000 0.853 31 P CB -0.211 30.896 31.700 -0.988 0.000 0.788 32 W N -1.074 120.155 121.300 -0.118 0.000 2.476 32 W HA 0.096 4.756 4.660 -0.000 0.000 0.281 32 W C 1.969 178.454 176.519 -0.057 0.000 1.230 32 W CA 0.513 57.799 57.345 -0.098 0.000 1.287 32 W CB -0.986 28.427 29.460 -0.080 0.000 1.108 32 W HN -0.041 nan 8.180 nan 0.000 0.567 33 L N 0.137 121.470 121.223 0.182 0.000 2.201 33 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 33 L C 1.642 178.533 176.870 0.035 0.000 1.105 33 L CA 1.110 56.010 54.840 0.100 0.000 0.775 33 L CB -0.538 41.572 42.059 0.085 0.000 0.913 33 L HN -0.180 nan 8.230 nan 0.000 0.440 34 D N -1.261 119.135 120.400 -0.006 0.000 2.346 34 D HA -0.042 4.598 4.640 -0.000 0.000 0.206 34 D C 0.614 176.888 176.300 -0.044 0.000 1.001 34 D CA 0.438 54.418 54.000 -0.033 0.000 0.871 34 D CB 0.084 40.849 40.800 -0.059 0.000 0.943 34 D HN 0.126 nan 8.370 nan 0.000 0.518 35 D N 1.151 121.519 120.400 -0.053 0.000 2.346 35 D HA 0.032 4.672 4.640 -0.000 0.000 0.260 35 D C -1.632 174.653 176.300 -0.026 0.000 1.252 35 D CA -1.712 52.253 54.000 -0.057 0.000 0.895 35 D CB 1.975 42.725 40.800 -0.084 0.000 1.097 35 D HN -0.078 nan 8.370 nan 0.000 0.489 36 P HA -0.093 nan 4.420 nan 0.000 0.222 36 P C 1.015 178.300 177.300 -0.026 0.000 1.147 36 P CA 0.820 63.905 63.100 -0.026 0.000 0.790 36 P CB 0.311 31.993 31.700 -0.031 0.000 0.780 37 Q N -1.071 118.715 119.800 -0.025 0.000 2.451 37 Q HA 0.100 4.440 4.340 -0.000 0.000 0.206 37 Q C 0.323 176.313 176.000 -0.016 0.000 0.947 37 Q CA 0.051 55.840 55.803 -0.023 0.000 0.937 37 Q CB -0.048 28.677 28.738 -0.021 0.000 1.025 37 Q HN 0.269 nan 8.270 nan 0.000 0.511 38 I N -0.103 120.467 120.570 0.001 0.000 2.359 38 I HA 0.082 4.252 4.170 -0.000 0.000 0.294 38 I C 0.564 176.681 176.117 -0.000 0.000 0.987 38 I CA -0.105 61.206 61.300 0.019 0.000 1.225 38 I CB 1.945 39.999 38.000 0.091 0.000 1.366 38 I HN 0.001 nan 8.210 nan 0.000 0.466 39 T N 2.653 117.184 114.554 -0.038 0.000 3.056 39 T HA 0.158 4.508 4.350 -0.000 0.000 0.243 39 T C 0.303 174.992 174.700 -0.019 0.000 0.995 39 T CA 0.120 62.197 62.100 -0.038 0.000 1.091 39 T CB 0.192 69.021 68.868 -0.065 0.000 0.990 39 T HN 0.366 nan 8.240 nan 0.000 0.464 40 E N 0.879 121.046 120.200 -0.055 0.000 2.195 40 E HA 0.604 4.954 4.350 -0.000 0.000 0.271 40 E C -1.473 175.190 176.600 0.105 0.000 0.923 40 E CA -0.470 55.948 56.400 0.030 0.000 0.790 40 E CB 2.071 31.800 29.700 0.048 0.000 1.155 40 E HN -0.053 nan 8.360 nan 0.000 0.402 41 V N 2.878 122.885 119.914 0.154 0.000 2.443 41 V HA 0.414 4.534 4.120 -0.000 0.000 0.293 41 V C -0.688 175.494 176.094 0.146 0.000 1.021 41 V CA -0.830 61.552 62.300 0.136 0.000 0.848 41 V CB 1.369 33.240 31.823 0.080 0.000 0.998 41 V HN 0.775 nan 8.190 nan 0.000 0.424 42 C N 4.537 123.946 119.300 0.182 0.000 2.456 42 C HA 0.792 5.252 4.460 -0.000 0.000 0.325 42 C C 0.068 175.075 174.990 0.029 0.000 1.217 42 C CA -0.625 58.462 59.018 0.114 0.000 1.687 42 C CB 1.715 29.520 27.740 0.108 0.000 2.270 42 C HN 0.656 nan 8.230 nan 0.000 0.499 43 V N 4.707 124.620 119.914 -0.002 0.000 2.407 43 V HA 0.322 4.442 4.120 -0.000 0.000 0.291 43 V C 0.176 176.263 176.094 -0.012 0.000 1.018 43 V CA -0.233 62.058 62.300 -0.016 0.000 0.842 43 V CB 1.485 33.283 31.823 -0.041 0.000 0.996 43 V HN 0.885 nan 8.190 nan 0.000 0.426 44 N N 3.642 122.339 118.700 -0.004 0.000 2.402 44 N HA 0.113 4.853 4.740 -0.000 0.000 0.174 44 N C 0.607 176.099 175.510 -0.030 0.000 1.027 44 N CA 0.387 53.401 53.050 -0.061 0.000 0.891 44 N CB 0.436 38.831 38.487 -0.153 0.000 1.016 44 N HN 0.765 nan 8.380 nan 0.000 0.439 45 R N -0.327 120.178 120.500 0.009 0.000 2.712 45 R HA 0.379 4.719 4.340 -0.000 0.000 0.272 45 R C -3.321 173.009 176.300 0.050 0.000 1.032 45 R CA -1.304 54.819 56.100 0.039 0.000 0.874 45 R CB 0.469 30.782 30.300 0.022 0.000 1.256 45 R HN -0.244 nan 8.270 nan 0.000 0.468 46 P HA -0.004 nan 4.420 nan 0.000 0.262 46 P C 0.632 177.954 177.300 0.035 0.000 1.182 46 P CA 1.699 64.840 63.100 0.068 0.000 0.761 46 P CB 0.362 32.130 31.700 0.113 0.000 0.795 47 G N 2.164 110.963 108.800 -0.001 0.000 2.194 47 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.236 47 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.236 47 G C -0.242 174.630 174.900 -0.046 0.000 0.987 47 G CA 0.286 45.378 45.100 -0.013 0.000 0.635 47 G HN 0.710 nan 8.290 nan 0.000 0.520 48 E N -1.030 119.131 120.200 -0.065 0.000 2.408 48 E HA 0.745 5.095 4.350 -0.000 0.000 0.275 48 E C -0.505 175.961 176.600 -0.223 0.000 0.935 48 E CA -0.803 55.495 56.400 -0.170 0.000 0.775 48 E CB 2.862 32.547 29.700 -0.026 0.000 1.277 48 E HN 1.185 nan 8.360 nan 0.000 0.455 49 V N -0.831 118.835 119.914 -0.414 0.000 2.876 49 V HA 0.740 4.860 4.120 -0.000 0.000 0.312 49 V C -1.614 174.254 176.094 -0.378 0.000 1.085 49 V CA -0.763 61.295 62.300 -0.404 0.000 0.945 49 V CB 1.264 32.587 31.823 -0.832 0.000 1.017 49 V HN 0.694 nan 8.190 nan 0.000 0.428 50 F N 4.102 124.007 119.950 -0.076 0.000 2.493 50 F HA 0.780 5.307 4.527 -0.000 0.000 0.329 50 F C 0.407 176.439 175.800 0.387 0.000 1.126 50 F CA -0.314 57.783 58.000 0.162 0.000 0.937 50 F CB 1.739 40.780 39.000 0.069 0.000 1.146 50 F HN 1.030 nan 8.300 nan 0.000 0.442 51 C N 1.494 121.135 119.300 0.568 0.000 2.507 51 C HA 0.702 5.162 4.460 -0.000 0.000 0.319 51 C C -0.373 174.632 174.990 0.024 0.000 1.208 51 C CA -0.966 58.260 59.018 0.346 0.000 1.619 51 C CB 1.206 29.100 27.740 0.258 0.000 2.230 51 C HN 0.946 nan 8.230 nan 0.000 0.492 52 E N 2.163 122.052 120.200 -0.517 0.000 2.089 52 E HA 0.347 4.697 4.350 -0.000 0.000 0.284 52 E C 0.742 177.151 176.600 -0.320 0.000 1.023 52 E CA -0.271 55.629 56.400 -0.835 0.000 0.819 52 E CB 0.740 29.756 29.700 -1.140 0.000 1.076 52 E HN 0.751 nan 8.360 nan 0.000 0.396 53 R N 4.081 124.461 120.500 -0.199 0.000 1.991 53 R HA 0.258 4.598 4.340 -0.000 0.000 0.205 53 R C 0.041 176.279 176.300 -0.102 0.000 1.356 53 R CA 1.296 57.348 56.100 -0.079 0.000 1.066 53 R CB -0.088 30.213 30.300 0.002 0.000 0.854 53 R HN 0.412 nan 8.270 nan 0.000 0.487 54 A N -0.122 122.646 122.820 -0.087 0.000 3.150 54 A HA 0.441 4.761 4.320 -0.000 0.000 0.328 54 A C -0.380 177.148 177.584 -0.093 0.000 1.104 54 A CA 0.026 52.016 52.037 -0.078 0.000 0.937 54 A CB -0.049 18.924 19.000 -0.045 0.000 1.073 54 A HN 0.588 nan 8.150 nan 0.000 0.497 55 S N -1.622 113.988 115.700 -0.151 0.000 3.382 55 S HA -0.173 4.297 4.470 -0.000 0.000 0.293 55 S C 0.410 174.917 174.600 -0.154 0.000 1.262 55 S CA 1.010 59.116 58.200 -0.157 0.000 0.969 55 S CB -2.005 61.148 63.200 -0.078 0.000 1.136 55 S HN 2.183 nan 8.310 nan 0.000 0.635 56 A N -0.297 122.410 122.820 -0.189 0.000 2.371 56 A HA 0.716 5.036 4.320 -0.000 0.000 0.311 56 A C -0.568 176.933 177.584 -0.137 0.000 1.068 56 A CA -0.712 51.276 52.037 -0.082 0.000 0.744 56 A CB 0.901 19.904 19.000 0.006 0.000 1.239 56 A HN 0.358 nan 8.150 nan 0.000 0.435 57 W N 1.100 122.475 121.300 0.124 0.000 2.316 57 W HA 0.533 5.193 4.660 -0.000 0.000 0.321 57 W C 0.298 176.941 176.519 0.206 0.000 1.203 57 W CA 0.147 57.608 57.345 0.194 0.000 1.214 57 W CB 1.046 30.642 29.460 0.227 0.000 1.169 57 W HN 0.603 nan 8.180 nan 0.000 0.561 58 E N 2.039 122.514 120.200 0.457 0.000 2.248 58 E HA 0.168 4.518 4.350 -0.000 0.000 0.267 58 E C -1.765 174.796 176.600 -0.065 0.000 0.877 58 E CA -1.333 55.163 56.400 0.160 0.000 0.759 58 E CB 2.411 32.167 29.700 0.094 0.000 1.182 58 E HN 0.404 nan 8.360 nan 0.000 0.418 59 Y N 2.448 122.444 120.300 -0.506 0.000 2.323 59 Y HA 0.365 4.915 4.550 -0.000 0.000 0.331 59 Y C -1.500 173.888 175.900 -0.853 0.000 1.092 59 Y CA -0.371 57.197 58.100 -0.888 0.000 1.150 59 Y CB 0.658 38.702 38.460 -0.693 0.000 1.200 59 Y HN 0.445 nan 8.280 nan 0.000 0.472 60 Y N 3.775 123.465 120.300 -1.016 0.000 2.421 60 Y HA 0.650 5.200 4.550 -0.000 0.000 0.339 60 Y C -0.364 175.020 175.900 -0.859 0.000 0.996 60 Y CA -1.202 56.506 58.100 -0.652 0.000 1.046 60 Y CB 1.846 40.274 38.460 -0.054 0.000 1.226 60 Y HN 0.798 nan 8.280 nan 0.000 0.445 61 A N 2.671 125.251 122.820 -0.400 0.000 2.309 61 A HA 0.648 4.968 4.320 -0.000 0.000 0.290 61 A C -0.876 176.679 177.584 -0.048 0.000 1.206 61 A CA -0.457 51.438 52.037 -0.237 0.000 0.850 61 A CB 0.034 19.003 19.000 -0.051 0.000 1.118 61 A HN 0.539 nan 8.150 nan 0.000 0.523 62 V N 5.593 125.468 119.914 -0.065 0.000 2.320 62 V HA 0.205 4.325 4.120 -0.000 0.000 0.268 62 V C -2.002 174.072 176.094 -0.033 0.000 1.021 62 V CA -0.823 61.474 62.300 -0.005 0.000 0.813 62 V CB 1.097 32.919 31.823 -0.002 0.000 1.054 62 V HN 0.750 nan 8.190 nan 0.000 0.444 63 P HA -0.054 nan 4.420 nan 0.000 0.218 63 P C 0.878 178.144 177.300 -0.057 0.000 1.149 63 P CA 0.991 64.078 63.100 -0.023 0.000 0.817 63 P CB 0.134 31.832 31.700 -0.003 0.000 0.785 64 N N 0.065 118.719 118.700 -0.076 0.000 2.542 64 N HA 0.037 4.777 4.740 -0.000 0.000 0.234 64 N C -0.021 175.281 175.510 -0.346 0.000 1.257 64 N CA 0.277 53.239 53.050 -0.146 0.000 0.883 64 N CB -0.228 38.206 38.487 -0.088 0.000 1.197 64 N HN 0.144 nan 8.380 nan 0.000 0.488 65 L N 1.368 122.425 121.223 -0.277 0.000 2.529 65 L HA 0.210 4.550 4.340 -0.000 0.000 0.246 65 L C -0.546 176.233 176.870 -0.152 0.000 1.394 65 L CA -0.744 53.908 54.840 -0.313 0.000 0.906 65 L CB 0.280 42.248 42.059 -0.152 0.000 1.170 65 L HN -0.009 nan 8.230 nan 0.000 0.501 66 D N -0.914 119.405 120.400 -0.135 0.000 2.447 66 D HA -0.016 4.624 4.640 -0.000 0.000 0.265 66 D C 1.172 177.559 176.300 0.145 0.000 1.250 66 D CA -0.197 53.834 54.000 0.052 0.000 1.046 66 D CB 0.240 41.095 40.800 0.091 0.000 1.095 66 D HN 0.268 nan 8.370 nan 0.000 0.555 67 Y N 0.245 120.579 120.300 0.056 0.000 2.114 67 Y HA -0.236 4.314 4.550 -0.000 0.000 0.282 67 Y C 2.034 177.983 175.900 0.080 0.000 1.165 67 Y CA 2.161 60.297 58.100 0.061 0.000 1.148 67 Y CB -0.016 38.475 38.460 0.052 0.000 0.972 67 Y HN 0.287 nan 8.280 nan 0.000 0.504 68 E N -0.759 119.540 120.200 0.165 0.000 2.110 68 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 68 E C 2.016 178.630 176.600 0.024 0.000 0.988 68 E CA 1.620 58.063 56.400 0.071 0.000 0.804 68 E CB -0.738 29.048 29.700 0.144 0.000 0.745 68 E HN 0.651 nan 8.360 nan 0.000 0.458 69 H N 0.694 119.757 119.070 -0.011 0.000 2.319 69 H HA -0.080 4.476 4.556 -0.000 0.000 0.297 69 H C 2.190 177.472 175.328 -0.077 0.000 1.097 69 H CA 1.709 57.755 56.048 -0.003 0.000 1.285 69 H CB -0.243 29.535 29.762 0.026 0.000 1.368 69 H HN 0.059 nan 8.280 nan 0.000 0.495 70 L N -0.568 120.667 121.223 0.020 0.000 2.156 70 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 70 L C 2.101 178.868 176.870 -0.172 0.000 1.095 70 L CA 0.329 55.124 54.840 -0.075 0.000 0.770 70 L CB -0.271 41.733 42.059 -0.093 0.000 0.914 70 L HN 0.282 nan 8.230 nan 0.000 0.439 71 I N 0.051 120.460 120.570 -0.268 0.000 2.127 71 I HA -0.275 3.895 4.170 -0.000 0.000 0.241 71 I C 2.647 178.642 176.117 -0.203 0.000 1.075 71 I CA 1.569 62.713 61.300 -0.260 0.000 1.334 71 I CB -1.006 36.828 38.000 -0.277 0.000 1.040 71 I HN 0.219 nan 8.210 nan 0.000 0.405 72 S N 1.039 116.590 115.700 -0.249 0.000 2.383 72 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 72 S C 1.955 176.249 174.600 -0.510 0.000 1.030 72 S CA 1.140 59.088 58.200 -0.421 0.000 1.002 72 S CB -0.556 62.279 63.200 -0.608 0.000 0.829 72 S HN 0.362 nan 8.310 nan 0.000 0.467 73 L N 2.342 123.365 121.223 -0.332 0.000 2.012 73 L HA -0.012 4.328 4.340 -0.000 0.000 0.210 73 L C 2.238 179.061 176.870 -0.078 0.000 1.073 73 L CA 2.189 56.949 54.840 -0.132 0.000 0.748 73 L CB -1.440 40.608 42.059 -0.018 0.000 0.891 73 L HN 0.275 nan 8.230 nan 0.000 0.431 74 G N -1.371 107.378 108.800 -0.085 0.000 2.480 74 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.216 74 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.216 74 G C 1.519 176.402 174.900 -0.029 0.000 1.200 74 G CA 1.859 46.931 45.100 -0.045 0.000 0.782 74 G HN 0.560 nan 8.290 nan 0.000 0.554 75 T N -0.198 114.321 114.554 -0.058 0.000 2.720 75 T HA 0.060 4.410 4.350 -0.000 0.000 0.268 75 T C 2.577 177.280 174.700 0.006 0.000 1.037 75 T CA 2.117 64.200 62.100 -0.029 0.000 1.144 75 T CB -0.575 68.263 68.868 -0.050 0.000 0.864 75 T HN 0.440 nan 8.240 nan 0.000 0.444 76 A N 2.203 125.020 122.820 -0.005 0.000 1.908 76 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 76 A C 2.805 180.451 177.584 0.103 0.000 1.181 76 A CA 2.689 54.770 52.037 0.074 0.000 0.627 76 A CB -1.594 17.503 19.000 0.161 0.000 0.818 76 A HN 0.802 nan 8.150 nan 0.000 0.445 77 T N -2.252 112.349 114.554 0.078 0.000 2.821 77 T HA 0.114 4.464 4.350 -0.000 0.000 0.267 77 T C 1.962 176.754 174.700 0.153 0.000 1.046 77 T CA 1.609 63.779 62.100 0.116 0.000 1.139 77 T CB -0.621 68.292 68.868 0.075 0.000 0.871 77 T HN 0.579 nan 8.240 nan 0.000 0.454 78 A N 2.494 125.371 122.820 0.095 0.000 1.865 78 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 78 A C 2.600 180.240 177.584 0.093 0.000 1.191 78 A CA 1.700 53.784 52.037 0.079 0.000 0.623 78 A CB -0.790 18.238 19.000 0.046 0.000 0.826 78 A HN 0.555 nan 8.150 nan 0.000 0.444 79 R N -2.128 118.432 120.500 0.100 0.000 2.127 79 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 79 R C 1.896 178.284 176.300 0.147 0.000 1.134 79 R CA 1.529 57.691 56.100 0.103 0.000 0.975 79 R CB -0.466 29.895 30.300 0.103 0.000 0.865 79 R HN 0.575 nan 8.270 nan 0.000 0.447 80 F N 0.404 120.369 119.950 0.025 0.000 2.293 80 F HA -0.089 4.438 4.527 -0.000 0.000 0.300 80 F C 1.607 177.420 175.800 0.022 0.000 1.086 80 F CA 0.930 58.946 58.000 0.027 0.000 1.375 80 F CB 0.349 39.370 39.000 0.035 0.000 1.045 80 F HN -0.273 nan 8.300 nan 0.000 0.516 81 V N -0.722 119.211 119.914 0.032 0.000 3.660 81 V HA 0.044 4.164 4.120 -0.000 0.000 0.276 81 V C 0.124 176.198 176.094 -0.034 0.000 1.317 81 V CA 0.662 62.935 62.300 -0.045 0.000 1.097 81 V CB -0.730 31.108 31.823 0.025 0.000 0.863 81 V HN 0.307 nan 8.190 nan 0.000 0.438 82 D N 1.486 121.883 120.400 -0.005 0.000 2.956 82 D HA -0.162 4.478 4.640 -0.000 0.000 0.240 82 D C 0.053 176.359 176.300 0.010 0.000 1.141 82 D CA 0.809 54.810 54.000 0.002 0.000 0.820 82 D CB -0.559 40.230 40.800 -0.017 0.000 0.988 82 D HN 0.624 nan 8.370 nan 0.000 0.417 83 Q N 0.223 120.037 119.800 0.025 0.000 2.857 83 Q HA 0.456 4.796 4.340 -0.000 0.000 0.319 83 Q C -0.932 175.084 176.000 0.027 0.000 0.963 83 Q CA -0.912 54.905 55.803 0.024 0.000 0.770 83 Q CB 1.471 30.226 28.738 0.028 0.000 1.492 83 Q HN 0.373 nan 8.270 nan 0.000 0.493 84 D N 0.489 120.903 120.400 0.024 0.000 2.696 84 D HA 0.282 4.922 4.640 -0.000 0.000 0.251 84 D C -1.002 175.312 176.300 0.023 0.000 1.188 84 D CA -0.408 53.605 54.000 0.022 0.000 0.876 84 D CB 1.405 42.216 40.800 0.019 0.000 1.334 84 D HN 0.465 nan 8.370 nan 0.000 0.540 85 I N 2.198 122.779 120.570 0.019 0.000 2.316 85 I HA 0.138 4.308 4.170 -0.000 0.000 0.286 85 I C -0.181 175.945 176.117 0.016 0.000 1.107 85 I CA 0.039 61.350 61.300 0.018 0.000 1.219 85 I CB -0.112 37.895 38.000 0.011 0.000 1.455 85 I HN 0.455 nan 8.210 nan 0.000 0.498 86 S N 2.313 118.027 115.700 0.022 0.000 2.758 86 S HA 0.301 4.771 4.470 -0.000 0.000 0.292 86 S C 0.688 175.308 174.600 0.034 0.000 1.131 86 S CA -0.383 57.832 58.200 0.025 0.000 0.997 86 S CB 1.386 64.601 63.200 0.024 0.000 1.111 86 S HN 0.618 nan 8.310 nan 0.000 0.552 87 D N -0.289 120.135 120.400 0.038 0.000 2.363 87 D HA -0.031 4.609 4.640 -0.000 0.000 0.220 87 D C 1.412 177.739 176.300 0.046 0.000 0.994 87 D CA 0.968 54.996 54.000 0.048 0.000 0.890 87 D CB -0.127 40.702 40.800 0.049 0.000 0.906 87 D HN 0.477 nan 8.370 nan 0.000 0.530 88 S N -1.414 114.309 115.700 0.038 0.000 2.539 88 S HA 0.287 4.757 4.470 -0.000 0.000 0.221 88 S C 0.847 175.470 174.600 0.038 0.000 0.987 88 S CA -0.662 57.561 58.200 0.037 0.000 0.929 88 S CB 0.330 63.548 63.200 0.030 0.000 0.832 88 S HN 0.091 nan 8.310 nan 0.000 0.492 89 R N 1.584 122.106 120.500 0.038 0.000 2.718 89 R HA 0.298 4.638 4.340 -0.000 0.000 0.266 89 R C -2.812 173.512 176.300 0.040 0.000 1.776 89 R CA -1.096 55.026 56.100 0.037 0.000 1.567 89 R CB 1.523 31.841 30.300 0.030 0.000 1.336 89 R HN 0.159 nan 8.270 nan 0.000 0.619 90 P HA 0.073 nan 4.420 nan 0.000 0.261 90 P C -0.084 177.247 177.300 0.050 0.000 1.268 90 P CA 0.214 63.346 63.100 0.053 0.000 0.833 90 P CB 0.698 32.441 31.700 0.072 0.000 1.231 91 V N 1.646 121.588 119.914 0.046 0.000 2.409 91 V HA 0.393 4.513 4.120 -0.000 0.000 0.291 91 V C -0.216 175.899 176.094 0.036 0.000 1.020 91 V CA -0.692 61.632 62.300 0.041 0.000 0.848 91 V CB 2.188 34.036 31.823 0.041 0.000 0.990 91 V HN -0.045 nan 8.190 nan 0.000 0.430 92 L N 4.110 125.354 121.223 0.034 0.000 2.385 92 L HA 0.696 5.036 4.340 -0.000 0.000 0.273 92 L C -0.334 176.560 176.870 0.039 0.000 0.990 92 L CA 0.111 54.972 54.840 0.036 0.000 0.821 92 L CB 2.268 44.348 42.059 0.036 0.000 1.279 92 L HN 0.658 nan 8.230 nan 0.000 0.412 93 S N 3.144 118.869 115.700 0.041 0.000 2.482 93 S HA 0.937 5.407 4.470 -0.000 0.000 0.303 93 S C -0.701 173.932 174.600 0.055 0.000 1.091 93 S CA -0.462 57.765 58.200 0.046 0.000 1.057 93 S CB 1.838 65.062 63.200 0.040 0.000 1.031 93 S HN 0.772 nan 8.310 nan 0.000 0.485 94 A N 2.487 125.348 122.820 0.067 0.000 2.606 94 A HA 0.810 5.130 4.320 -0.000 0.000 0.293 94 A C -1.541 176.102 177.584 0.098 0.000 1.082 94 A CA -0.664 51.428 52.037 0.090 0.000 0.685 94 A CB 0.933 20.006 19.000 0.120 0.000 1.284 94 A HN 0.739 nan 8.150 nan 0.000 0.408 95 I N 1.877 122.519 120.570 0.121 0.000 2.355 95 I HA 0.294 4.464 4.170 -0.000 0.000 0.288 95 I C -0.367 175.870 176.117 0.201 0.000 0.999 95 I CA -0.274 61.101 61.300 0.125 0.000 1.163 95 I CB 1.257 39.314 38.000 0.096 0.000 1.316 95 I HN 0.542 nan 8.210 nan 0.000 0.454 96 L N 7.801 129.117 121.223 0.154 0.000 2.466 96 L HA 0.233 4.573 4.340 -0.000 0.000 0.257 96 L C -1.196 175.769 176.870 0.158 0.000 1.189 96 L CA -1.340 53.579 54.840 0.131 0.000 0.813 96 L CB 0.253 42.330 42.059 0.031 0.000 1.118 96 L HN 0.360 nan 8.230 nan 0.000 0.471 97 P HA -0.174 nan 4.420 nan 0.000 0.216 97 P C 1.147 178.500 177.300 0.087 0.000 1.150 97 P CA 1.537 64.713 63.100 0.126 0.000 0.843 97 P CB 0.131 31.811 31.700 -0.034 0.000 0.787 98 M N -2.768 116.859 119.600 0.045 0.000 2.563 98 M HA 0.301 4.780 4.480 -0.000 0.000 0.231 98 M C 1.296 177.624 176.300 0.046 0.000 1.136 98 M CA 0.933 56.257 55.300 0.039 0.000 1.026 98 M CB -0.863 31.749 32.600 0.020 0.000 1.597 98 M HN 0.176 nan 8.290 nan 0.000 0.495 99 G N 0.714 109.552 108.800 0.063 0.000 2.195 99 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.224 99 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.224 99 G C -0.181 174.754 174.900 0.058 0.000 0.990 99 G CA -0.305 44.832 45.100 0.062 0.000 0.639 99 G HN 0.455 nan 8.290 nan 0.000 0.514 100 E N 1.011 121.244 120.200 0.055 0.000 2.414 100 E HA 0.472 4.822 4.350 -0.000 0.000 0.263 100 E C 0.786 177.424 176.600 0.063 0.000 1.000 100 E CA 0.127 56.559 56.400 0.054 0.000 0.914 100 E CB 0.493 30.222 29.700 0.049 0.000 0.948 100 E HN 0.401 nan 8.360 nan 0.000 0.444 101 R N 2.419 122.955 120.500 0.060 0.000 2.308 101 R HA 0.452 4.792 4.340 -0.000 0.000 0.305 101 R C -0.344 175.994 176.300 0.063 0.000 1.053 101 R CA -0.417 55.721 56.100 0.063 0.000 0.957 101 R CB 0.703 31.038 30.300 0.059 0.000 1.022 101 R HN 0.540 nan 8.270 nan 0.000 0.461 102 I N 1.981 122.589 120.570 0.064 0.000 2.466 102 I HA 0.186 4.356 4.170 -0.000 0.000 0.289 102 I C -0.984 175.165 176.117 0.054 0.000 1.026 102 I CA -0.558 60.778 61.300 0.059 0.000 1.078 102 I CB 1.666 39.700 38.000 0.057 0.000 1.249 102 I HN 0.434 nan 8.210 nan 0.000 0.429 103 Q N 7.820 127.649 119.800 0.048 0.000 2.322 103 Q HA 0.572 4.912 4.340 -0.000 0.000 0.265 103 Q C -1.309 174.711 176.000 0.033 0.000 0.985 103 Q CA -0.616 55.211 55.803 0.040 0.000 0.849 103 Q CB 2.575 31.335 28.738 0.037 0.000 1.274 103 Q HN 0.619 nan 8.270 nan 0.000 0.449 104 I N 2.773 123.361 120.570 0.030 0.000 2.436 104 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 104 I C -0.538 175.595 176.117 0.026 0.000 1.010 104 I CA -0.984 60.330 61.300 0.023 0.000 1.098 104 I CB 2.060 40.071 38.000 0.017 0.000 1.266 104 I HN 0.147 nan 8.210 nan 0.000 0.434 105 V N 6.242 126.172 119.914 0.027 0.000 2.448 105 V HA 0.550 4.670 4.120 -0.000 0.000 0.295 105 V C -0.091 176.033 176.094 0.051 0.000 1.025 105 V CA -0.742 61.583 62.300 0.042 0.000 0.859 105 V CB 1.732 33.584 31.823 0.047 0.000 0.988 105 V HN 0.848 nan 8.190 nan 0.000 0.431 106 R N 3.899 124.435 120.500 0.061 0.000 2.828 106 R HA 0.627 4.967 4.340 -0.000 0.000 0.264 106 R C -2.339 174.033 176.300 0.121 0.000 1.022 106 R CA -1.847 54.298 56.100 0.074 0.000 1.021 106 R CB 0.676 30.997 30.300 0.036 0.000 1.163 106 R HN 0.286 nan 8.270 nan 0.000 0.494 107 P HA -0.227 nan 4.420 nan 0.000 0.221 107 P C -1.605 175.790 177.300 0.159 0.000 1.151 107 P CA 1.699 64.918 63.100 0.197 0.000 0.843 107 P CB -0.665 31.187 31.700 0.254 0.000 0.778 108 P HA -0.040 nan 4.420 nan 0.000 0.217 108 P C 1.196 178.595 177.300 0.166 0.000 1.154 108 P CA 1.628 64.796 63.100 0.112 0.000 0.841 108 P CB -0.383 31.369 31.700 0.087 0.000 0.788 109 A N -0.745 122.178 122.820 0.172 0.000 2.169 109 A HA 0.084 4.404 4.320 -0.000 0.000 0.212 109 A C 1.483 179.220 177.584 0.255 0.000 1.153 109 A CA 0.822 52.980 52.037 0.202 0.000 0.756 109 A CB -1.135 17.950 19.000 0.141 0.000 0.813 109 A HN 0.472 nan 8.150 nan 0.000 0.471 110 C N -2.366 117.095 119.300 0.269 0.000 2.913 110 C HA 0.687 5.147 4.460 -0.000 0.000 0.322 110 C C 0.193 175.421 174.990 0.397 0.000 1.292 110 C CA -1.236 57.971 59.018 0.315 0.000 1.649 110 C CB 0.676 28.523 27.740 0.179 0.000 2.139 110 C HN 0.539 nan 8.230 nan 0.000 0.475 111 E N 1.900 122.367 120.200 0.446 0.000 2.708 111 E HA -0.050 4.300 4.350 -0.000 0.000 0.260 111 E C 0.423 177.095 176.600 0.119 0.000 0.937 111 E CA 0.387 56.972 56.400 0.310 0.000 0.953 111 E CB 0.399 30.279 29.700 0.300 0.000 0.915 111 E HN 0.885 nan 8.360 nan 0.000 0.487 112 H N 3.032 122.142 119.070 0.068 0.000 2.897 112 H HA 0.106 4.662 4.556 -0.000 0.000 0.347 112 H C 0.943 176.271 175.328 -0.001 0.000 1.068 112 H CA 0.401 56.462 56.048 0.020 0.000 1.426 112 H CB 0.773 30.504 29.762 -0.052 0.000 1.410 112 H HN 0.817 nan 8.280 nan 0.000 0.597 113 G N 2.776 111.585 108.800 0.015 0.000 2.155 113 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.257 113 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.257 113 G C 0.261 175.191 174.900 0.050 0.000 0.983 113 G CA 0.772 45.730 45.100 -0.237 0.000 0.676 113 G HN 1.215 nan 8.290 nan 0.000 0.528 114 T N -1.842 112.856 114.554 0.239 0.000 2.907 114 T HA 0.794 5.144 4.350 -0.000 0.000 0.292 114 T C -0.494 174.367 174.700 0.268 0.000 1.043 114 T CA -1.086 61.165 62.100 0.252 0.000 1.003 114 T CB 2.722 71.661 68.868 0.119 0.000 1.084 114 T HN 0.465 nan 8.240 nan 0.000 0.483 115 I N 1.801 122.458 120.570 0.145 0.000 2.509 115 I HA 0.486 4.656 4.170 -0.000 0.000 0.293 115 I C 0.053 176.188 176.117 0.031 0.000 1.020 115 I CA -0.747 60.585 61.300 0.053 0.000 1.088 115 I CB 1.933 39.905 38.000 -0.048 0.000 1.267 115 I HN 0.838 nan 8.210 nan 0.000 0.430 116 S N 4.906 120.620 115.700 0.023 0.000 2.429 116 S HA 0.654 5.124 4.470 -0.000 0.000 0.302 116 S C -0.752 173.849 174.600 0.002 0.000 1.115 116 S CA -0.368 57.833 58.200 0.001 0.000 1.095 116 S CB 0.731 63.926 63.200 -0.007 0.000 0.987 116 S HN 0.346 nan 8.310 nan 0.000 0.474 117 V N 5.051 124.964 119.914 -0.001 0.000 2.540 117 V HA 0.579 4.699 4.120 -0.000 0.000 0.302 117 V C -0.312 175.795 176.094 0.022 0.000 1.035 117 V CA -0.515 61.791 62.300 0.010 0.000 0.873 117 V CB 2.185 34.012 31.823 0.007 0.000 0.992 117 V HN 0.950 nan 8.190 nan 0.000 0.428 118 T N 6.225 120.802 114.554 0.038 0.000 2.890 118 T HA 0.613 4.963 4.350 -0.000 0.000 0.295 118 T C -0.518 174.227 174.700 0.075 0.000 0.993 118 T CA -0.143 61.997 62.100 0.068 0.000 0.979 118 T CB 0.989 69.899 68.868 0.070 0.000 0.967 118 T HN 0.375 nan 8.240 nan 0.000 0.441 119 I N 3.020 123.643 120.570 0.089 0.000 2.354 119 I HA 0.545 4.715 4.170 -0.000 0.000 0.286 119 I C 0.834 177.003 176.117 0.087 0.000 1.007 119 I CA -0.851 60.497 61.300 0.079 0.000 1.167 119 I CB 1.006 39.048 38.000 0.069 0.000 1.320 119 I HN 0.621 nan 8.210 nan 0.000 0.458 120 R N 5.537 126.083 120.500 0.076 0.000 2.357 120 R HA 0.588 4.928 4.340 -0.000 0.000 0.296 120 R C -0.512 175.820 176.300 0.053 0.000 1.052 120 R CA -0.546 55.594 56.100 0.067 0.000 0.988 120 R CB 0.390 30.729 30.300 0.065 0.000 1.025 120 R HN 0.591 nan 8.270 nan 0.000 0.469 121 K N 3.262 123.687 120.400 0.041 0.000 2.164 121 K HA 0.464 4.784 4.320 -0.000 0.000 0.258 121 K C -2.137 174.477 176.600 0.023 0.000 0.951 121 K CA -1.629 54.677 56.287 0.032 0.000 0.844 121 K CB 1.977 34.493 32.500 0.027 0.000 1.099 121 K HN 0.586 nan 8.250 nan 0.000 0.435 122 P HA -0.012 nan 4.420 nan 0.000 0.274 122 P C 0.418 177.721 177.300 0.004 0.000 1.237 122 P CA -0.317 62.794 63.100 0.018 0.000 0.793 122 P CB 1.105 32.819 31.700 0.024 0.000 0.977 123 S N 0.672 116.372 115.700 -0.001 0.000 2.523 123 S HA -0.258 4.212 4.470 -0.000 0.000 0.226 123 S C 1.822 176.404 174.600 -0.029 0.000 1.062 123 S CA 2.319 60.507 58.200 -0.021 0.000 1.207 123 S CB -2.017 61.173 63.200 -0.017 0.000 1.151 123 S HN 0.849 nan 8.310 nan 0.000 0.408 124 F N -0.165 119.772 119.950 -0.021 0.000 2.705 124 F HA -0.240 4.287 4.527 -0.000 0.000 0.413 124 F C 1.948 177.727 175.800 -0.035 0.000 0.588 124 F CA 2.183 60.171 58.000 -0.020 0.000 1.187 124 F CB -3.115 35.875 39.000 -0.016 0.000 1.737 124 F HN 1.224 nan 8.300 nan 0.000 0.285 125 T N -3.620 110.898 114.554 -0.060 0.000 2.980 125 T HA 0.311 4.661 4.350 -0.000 0.000 0.252 125 T C 0.539 175.161 174.700 -0.131 0.000 0.962 125 T CA 0.561 62.611 62.100 -0.084 0.000 0.932 125 T CB -0.042 68.770 68.868 -0.093 0.000 1.188 125 T HN 0.954 nan 8.240 nan 0.000 0.500 126 R N 1.715 122.104 120.500 -0.186 0.000 3.070 126 R HA 0.533 4.873 4.340 -0.000 0.000 0.252 126 R C 0.703 176.946 176.300 -0.096 0.000 1.370 126 R CA -0.353 55.544 56.100 -0.338 0.000 1.482 126 R CB 0.491 30.336 30.300 -0.759 0.000 1.220 126 R HN 0.251 nan 8.270 nan 0.000 0.622 127 R N 0.183 120.675 120.500 -0.013 0.000 2.146 127 R HA 0.021 4.361 4.340 -0.000 0.000 0.206 127 R C 0.882 177.259 176.300 0.128 0.000 1.049 127 R CA 1.009 57.148 56.100 0.064 0.000 1.029 127 R CB 0.446 30.766 30.300 0.033 0.000 0.949 127 R HN 0.451 nan 8.270 nan 0.000 0.471 128 T N -2.643 111.989 114.554 0.131 0.000 2.950 128 T HA 0.311 4.661 4.350 -0.000 0.000 0.288 128 T C 1.185 176.051 174.700 0.278 0.000 1.035 128 T CA -0.779 61.417 62.100 0.159 0.000 1.028 128 T CB 1.649 70.577 68.868 0.101 0.000 1.109 128 T HN -0.078 nan 8.240 nan 0.000 0.514 129 L N 0.589 121.956 121.223 0.241 0.000 2.131 129 L HA 0.003 4.343 4.340 -0.000 0.000 0.210 129 L C 3.472 180.544 176.870 0.336 0.000 1.092 129 L CA 2.012 57.038 54.840 0.310 0.000 0.759 129 L CB -1.080 41.079 42.059 0.166 0.000 0.903 129 L HN 1.054 nan 8.230 nan 0.000 0.435 130 E N 0.261 120.582 120.200 0.202 0.000 2.110 130 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 130 E C 1.714 178.406 176.600 0.154 0.000 0.988 130 E CA 1.729 58.223 56.400 0.156 0.000 0.804 130 E CB -0.634 29.119 29.700 0.090 0.000 0.745 130 E HN 0.529 nan 8.360 nan 0.000 0.458 131 D N -0.595 119.879 120.400 0.124 0.000 2.104 131 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 131 D C 1.861 178.156 176.300 -0.008 0.000 0.994 131 D CA 1.460 55.472 54.000 0.019 0.000 0.830 131 D CB -0.543 40.215 40.800 -0.070 0.000 0.959 131 D HN 0.618 nan 8.370 nan 0.000 0.452 132 Y N 1.487 121.810 120.300 0.037 0.000 2.165 132 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 132 Y C 2.614 178.468 175.900 -0.076 0.000 1.155 132 Y CA 1.335 59.386 58.100 -0.081 0.000 1.164 132 Y CB -0.506 37.846 38.460 -0.180 0.000 0.978 132 Y HN -0.051 nan 8.280 nan 0.000 0.513 133 A N -0.134 122.905 122.820 0.364 0.000 1.972 133 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 133 A C 2.269 179.954 177.584 0.169 0.000 1.169 133 A CA 2.099 54.372 52.037 0.393 0.000 0.635 133 A CB -1.279 17.973 19.000 0.420 0.000 0.810 133 A HN 0.502 nan 8.150 nan 0.000 0.446 134 Q N 0.042 119.903 119.800 0.102 0.000 2.050 134 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 134 Q C 1.857 177.864 176.000 0.013 0.000 0.980 134 Q CA 1.654 57.485 55.803 0.045 0.000 0.840 134 Q CB -1.119 27.633 28.738 0.022 0.000 0.898 134 Q HN 0.974 nan 8.270 nan 0.000 0.424 135 Q N -0.855 118.933 119.800 -0.021 0.000 2.253 135 Q HA 0.381 4.721 4.340 -0.000 0.000 0.210 135 Q C 0.890 176.866 176.000 -0.039 0.000 0.907 135 Q CA 0.057 55.833 55.803 -0.046 0.000 0.948 135 Q CB -0.247 28.437 28.738 -0.090 0.000 1.033 135 Q HN 0.848 nan 8.270 nan 0.000 0.471 136 G N -0.453 108.343 108.800 -0.007 0.000 2.249 136 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.273 136 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.273 136 G C 0.376 175.249 174.900 -0.046 0.000 1.036 136 G CA 0.363 45.466 45.100 0.004 0.000 0.824 136 G HN 0.573 nan 8.290 nan 0.000 0.504 137 F N -0.883 118.977 119.950 -0.150 0.000 2.365 137 F HA 0.448 4.975 4.527 -0.000 0.000 0.300 137 F C 1.994 177.579 175.800 -0.358 0.000 1.090 137 F CA 1.380 59.202 58.000 -0.297 0.000 1.408 137 F CB -0.535 38.233 39.000 -0.386 0.000 1.060 137 F HN 0.335 nan 8.300 nan 0.000 0.534 138 F N 0.294 120.275 119.950 0.053 0.000 2.639 138 F HA 0.134 4.661 4.527 -0.000 0.000 0.300 138 F C 2.024 177.835 175.800 0.019 0.000 1.109 138 F CA 0.254 58.271 58.000 0.028 0.000 1.335 138 F CB -0.127 38.889 39.000 0.025 0.000 1.014 138 F HN 0.288 nan 8.300 nan 0.000 0.537 139 K N -0.405 120.071 120.400 0.127 0.000 2.137 139 K HA -0.009 4.311 4.320 -0.000 0.000 0.202 139 K C 1.143 177.780 176.600 0.062 0.000 1.052 139 K CA 1.578 57.917 56.287 0.087 0.000 0.961 139 K CB -0.596 31.936 32.500 0.053 0.000 0.741 139 K HN 0.389 nan 8.250 nan 0.000 0.452 140 H N 0.812 119.911 119.070 0.048 0.000 2.481 140 H HA 0.445 5.001 4.556 -0.000 0.000 0.273 140 H C 0.945 176.295 175.328 0.037 0.000 1.145 140 H CA -0.144 55.924 56.048 0.033 0.000 0.964 140 H CB -0.079 29.693 29.762 0.017 0.000 1.722 140 H HN 0.093 nan 8.280 nan 0.000 0.573 141 V N -0.061 119.889 119.914 0.059 0.000 3.623 141 V HA -0.014 4.106 4.120 -0.000 0.000 0.274 141 V C 2.692 178.810 176.094 0.041 0.000 1.244 141 V CA 1.199 63.535 62.300 0.060 0.000 1.182 141 V CB -1.410 30.473 31.823 0.100 0.000 0.925 141 V HN 0.896 nan 8.190 nan 0.000 0.462 142 R N 1.590 122.110 120.500 0.033 0.000 2.091 142 R HA -0.084 4.256 4.340 -0.000 0.000 0.238 142 R C -0.275 176.035 176.300 0.017 0.000 1.136 142 R CA 1.455 57.569 56.100 0.023 0.000 0.959 142 R CB -2.763 27.549 30.300 0.020 0.000 0.856 142 R HN 0.695 nan 8.270 nan 0.000 0.437 143 P HA 0.229 nan 4.420 nan 0.000 0.265 143 P C -0.214 177.094 177.300 0.012 0.000 1.222 143 P CA 0.735 63.842 63.100 0.012 0.000 0.767 143 P CB 0.620 32.326 31.700 0.010 0.000 0.801 144 M N 1.367 120.973 119.600 0.010 0.000 2.738 144 M HA 0.239 4.719 4.480 -0.000 0.000 0.295 144 M C 0.721 177.025 176.300 0.006 0.000 1.266 144 M CA -0.334 54.971 55.300 0.008 0.000 0.985 144 M CB -1.501 31.102 32.600 0.006 0.000 1.365 144 M HN 0.367 nan 8.290 nan 0.000 0.492 145 S N 1.452 117.155 115.700 0.006 0.000 3.368 145 S HA -0.081 4.389 4.470 -0.000 0.000 0.470 145 S C 0.133 174.734 174.600 0.003 0.000 0.774 145 S CA 0.516 58.719 58.200 0.005 0.000 1.368 145 S CB -0.882 62.322 63.200 0.005 0.000 0.978 145 S HN 1.022 nan 8.310 nan 0.000 0.717 146 K N 3.075 123.477 120.400 0.003 0.000 2.472 146 K HA 0.251 4.571 4.320 -0.000 0.000 0.280 146 K C 1.209 177.809 176.600 -0.002 0.000 1.028 146 K CA 0.781 57.069 56.287 0.001 0.000 1.045 146 K CB 0.309 32.809 32.500 0.001 0.000 0.902 146 K HN 0.461 nan 8.250 nan 0.000 0.478 147 S N 3.090 118.787 115.700 -0.004 0.000 2.474 147 S HA -0.010 4.460 4.470 -0.000 0.000 0.235 147 S C 0.850 175.444 174.600 -0.011 0.000 0.997 147 S CA 0.411 58.607 58.200 -0.007 0.000 0.949 147 S CB -0.153 63.043 63.200 -0.007 0.000 0.766 147 S HN 0.438 nan 8.310 nan 0.000 0.517 148 L N 0.586 121.804 121.223 -0.009 0.000 2.635 148 L HA 0.344 4.684 4.340 -0.000 0.000 0.250 148 L C 0.128 176.992 176.870 -0.011 0.000 1.117 148 L CA -0.637 54.196 54.840 -0.012 0.000 0.834 148 L CB 0.637 42.690 42.059 -0.010 0.000 1.544 148 L HN -0.071 nan 8.230 nan 0.000 0.511 149 T N 0.413 114.960 114.554 -0.012 0.000 2.744 149 T HA 0.246 4.596 4.350 -0.000 0.000 0.291 149 T C -1.909 172.794 174.700 0.005 0.000 0.957 149 T CA -1.047 61.050 62.100 -0.006 0.000 1.002 149 T CB 1.505 70.365 68.868 -0.014 0.000 0.919 149 T HN 0.358 nan 8.240 nan 0.000 0.468 150 P HA 0.086 nan 4.420 nan 0.000 0.202 150 P C 0.364 177.673 177.300 0.015 0.000 1.171 150 P CA 1.241 64.348 63.100 0.012 0.000 0.925 150 P CB 0.178 31.886 31.700 0.014 0.000 0.760 151 F N -1.314 118.649 119.950 0.022 0.000 2.632 151 F HA 0.368 4.895 4.527 -0.000 0.000 0.378 151 F C 1.010 176.832 175.800 0.037 0.000 1.478 151 F CA -0.588 57.426 58.000 0.023 0.000 1.089 151 F CB -0.745 38.261 39.000 0.010 0.000 1.917 151 F HN -0.087 nan 8.300 nan 0.000 0.538 152 E N -0.654 119.588 120.200 0.069 0.000 2.415 152 E HA -0.046 4.304 4.350 -0.000 0.000 0.197 152 E C 1.625 178.321 176.600 0.160 0.000 1.007 152 E CA 0.361 56.849 56.400 0.147 0.000 0.890 152 E CB 0.407 30.202 29.700 0.158 0.000 0.891 152 E HN 0.666 nan 8.360 nan 0.000 0.496 153 Q N 0.770 120.620 119.800 0.084 0.000 2.224 153 Q HA -0.186 4.154 4.340 -0.000 0.000 0.203 153 Q C 1.856 177.897 176.000 0.068 0.000 0.970 153 Q CA 1.003 56.846 55.803 0.067 0.000 0.865 153 Q CB 0.023 28.780 28.738 0.032 0.000 0.922 153 Q HN 0.412 nan 8.270 nan 0.000 0.445 154 E N 0.822 121.052 120.200 0.051 0.000 2.051 154 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 154 E C 2.114 178.743 176.600 0.049 0.000 0.991 154 E CA 0.559 56.978 56.400 0.031 0.000 0.799 154 E CB -0.008 29.694 29.700 0.003 0.000 0.748 154 E HN 0.266 nan 8.360 nan 0.000 0.449 155 L N 0.439 121.691 121.223 0.049 0.000 2.046 155 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 155 L C 2.654 179.707 176.870 0.306 0.000 1.077 155 L CA 0.535 55.398 54.840 0.038 0.000 0.747 155 L CB -0.315 41.613 42.059 -0.219 0.000 0.896 155 L HN 0.283 nan 8.230 nan 0.000 0.432 156 L N -0.236 121.196 121.223 0.349 0.000 2.083 156 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 156 L C 2.587 179.538 176.870 0.136 0.000 1.083 156 L CA 1.962 56.985 54.840 0.305 0.000 0.752 156 L CB -0.853 41.321 42.059 0.192 0.000 0.899 156 L HN 0.167 nan 8.230 nan 0.000 0.433 157 A N -0.967 121.909 122.820 0.093 0.000 1.898 157 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 157 A C 2.277 179.868 177.584 0.012 0.000 1.181 157 A CA 1.627 53.685 52.037 0.035 0.000 0.620 157 A CB -0.725 18.290 19.000 0.024 0.000 0.819 157 A HN 0.426 nan 8.150 nan 0.000 0.442 158 L N -0.631 120.623 121.223 0.052 0.000 2.046 158 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 158 L C 2.650 179.457 176.870 -0.106 0.000 1.077 158 L CA 1.964 56.820 54.840 0.027 0.000 0.747 158 L CB -0.347 41.786 42.059 0.124 0.000 0.896 158 L HN 0.451 nan 8.230 nan 0.000 0.432 159 K N 0.285 120.624 120.400 -0.101 0.000 2.026 159 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 159 K C 1.925 178.326 176.600 -0.332 0.000 1.048 159 K CA 1.632 57.656 56.287 -0.438 0.000 0.929 159 K CB 0.060 32.322 32.500 -0.398 0.000 0.713 159 K HN 0.268 nan 8.250 nan 0.000 0.439 160 E N -0.553 119.558 120.200 -0.147 0.000 2.285 160 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 160 E C 1.513 178.050 176.600 -0.105 0.000 0.997 160 E CA 0.657 56.997 56.400 -0.100 0.000 0.845 160 E CB 0.153 29.825 29.700 -0.046 0.000 0.782 160 E HN 0.389 nan 8.360 nan 0.000 0.491 161 A N -0.002 122.746 122.820 -0.120 0.000 2.167 161 A HA 0.165 4.484 4.320 -0.000 0.000 0.214 161 A C 1.837 179.331 177.584 -0.151 0.000 1.151 161 A CA 0.939 52.915 52.037 -0.102 0.000 0.735 161 A CB -0.415 18.542 19.000 -0.072 0.000 0.802 161 A HN 0.336 nan 8.150 nan 0.000 0.467 162 G N -0.580 108.035 108.800 -0.309 0.000 2.159 162 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.256 162 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.256 162 G C 0.018 174.650 174.900 -0.447 0.000 0.977 162 G CA 0.402 45.241 45.100 -0.435 0.000 0.652 162 G HN 0.559 nan 8.290 nan 0.000 0.531 163 D N -0.073 120.121 120.400 -0.343 0.000 2.522 163 D HA 0.458 5.098 4.640 -0.000 0.000 0.218 163 D C 1.223 177.446 176.300 -0.128 0.000 1.149 163 D CA -0.734 53.180 54.000 -0.145 0.000 0.981 163 D CB -0.304 40.464 40.800 -0.053 0.000 1.041 163 D HN 0.379 nan 8.370 nan 0.000 0.518 164 Y N 1.539 121.870 120.300 0.051 0.000 2.373 164 Y HA -0.074 4.476 4.550 -0.000 0.000 0.293 164 Y C 2.372 178.359 175.900 0.145 0.000 1.129 164 Y CA 0.533 58.679 58.100 0.077 0.000 1.226 164 Y CB -0.165 38.306 38.460 0.019 0.000 1.000 164 Y HN 0.356 nan 8.280 nan 0.000 0.549 165 M N -0.647 119.090 119.600 0.228 0.000 2.067 165 M HA -0.259 4.221 4.480 -0.000 0.000 0.260 165 M C 2.215 178.587 176.300 0.121 0.000 1.069 165 M CA 1.860 57.253 55.300 0.155 0.000 1.117 165 M CB -0.171 32.493 32.600 0.107 0.000 1.334 165 M HN 0.130 nan 8.290 nan 0.000 0.407 166 S N 0.311 116.068 115.700 0.095 0.000 2.383 166 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 166 S C 1.504 176.139 174.600 0.059 0.000 1.030 166 S CA 1.514 59.747 58.200 0.055 0.000 1.002 166 S CB -0.619 62.602 63.200 0.034 0.000 0.829 166 S HN 0.594 nan 8.310 nan 0.000 0.467 167 F N 2.224 122.151 119.950 -0.039 0.000 2.095 167 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 167 F C 1.809 177.579 175.800 -0.050 0.000 1.104 167 F CA 1.412 59.373 58.000 -0.066 0.000 1.232 167 F CB -0.308 38.652 39.000 -0.067 0.000 0.987 167 F HN 0.102 nan 8.300 nan 0.000 0.475 168 L N -0.038 121.277 121.223 0.153 0.000 2.056 168 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 168 L C 2.714 179.550 176.870 -0.057 0.000 1.078 168 L CA 1.577 56.450 54.840 0.054 0.000 0.749 168 L CB -0.756 41.403 42.059 0.165 0.000 0.901 168 L HN 0.131 nan 8.230 nan 0.000 0.433 169 R N 0.056 120.540 120.500 -0.028 0.000 2.083 169 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 169 R C 2.549 178.789 176.300 -0.101 0.000 1.137 169 R CA 1.283 57.355 56.100 -0.046 0.000 0.951 169 R CB -0.042 30.245 30.300 -0.022 0.000 0.851 169 R HN 0.163 nan 8.270 nan 0.000 0.434 170 R N 0.326 120.739 120.500 -0.146 0.000 2.081 170 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 170 R C 2.212 178.364 176.300 -0.246 0.000 1.131 170 R CA 1.438 57.428 56.100 -0.183 0.000 0.960 170 R CB -0.927 29.255 30.300 -0.196 0.000 0.856 170 R HN 0.385 nan 8.270 nan 0.000 0.436 171 A N 0.595 123.185 122.820 -0.384 0.000 1.908 171 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 171 A C 2.469 179.940 177.584 -0.187 0.000 1.181 171 A CA 1.825 53.630 52.037 -0.387 0.000 0.627 171 A CB -0.590 18.086 19.000 -0.541 0.000 0.818 171 A HN 0.121 nan 8.150 nan 0.000 0.445 172 V N -0.289 119.546 119.914 -0.132 0.000 2.358 172 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 172 V C 2.584 178.640 176.094 -0.064 0.000 1.047 172 V CA 2.167 64.425 62.300 -0.069 0.000 1.035 172 V CB -0.913 30.884 31.823 -0.042 0.000 0.658 172 V HN 0.639 nan 8.190 nan 0.000 0.452 173 Q N -0.688 119.064 119.800 -0.080 0.000 2.119 173 Q HA -0.099 4.241 4.340 -0.000 0.000 0.201 173 Q C 1.695 177.657 176.000 -0.062 0.000 0.972 173 Q CA 1.017 56.779 55.803 -0.069 0.000 0.847 173 Q CB -0.088 28.604 28.738 -0.076 0.000 0.903 173 Q HN 0.378 nan 8.270 nan 0.000 0.433 174 L N 0.872 122.046 121.223 -0.082 0.000 2.627 174 L HA 0.048 4.388 4.340 -0.000 0.000 0.232 174 L C -0.060 176.783 176.870 -0.046 0.000 1.150 174 L CA 0.918 55.717 54.840 -0.067 0.000 0.917 174 L CB -0.744 41.259 42.059 -0.094 0.000 1.104 174 L HN 0.219 nan 8.230 nan 0.000 0.445 175 E N -0.822 119.354 120.200 -0.040 0.000 2.586 175 E HA -0.231 4.119 4.350 -0.000 0.000 0.259 175 E C -0.034 176.566 176.600 0.001 0.000 1.107 175 E CA 0.098 56.489 56.400 -0.015 0.000 0.754 175 E CB -0.690 29.006 29.700 -0.006 0.000 1.335 175 E HN 0.304 nan 8.360 nan 0.000 0.411 176 R N 0.169 120.662 120.500 -0.012 0.000 2.590 176 R HA 0.178 4.518 4.340 -0.000 0.000 0.274 176 R C 0.227 176.568 176.300 0.067 0.000 1.061 176 R CA -0.228 55.891 56.100 0.031 0.000 1.081 176 R CB 0.441 30.733 30.300 -0.013 0.000 0.984 176 R HN -0.054 nan 8.270 nan 0.000 0.448 177 V N 5.400 125.387 119.914 0.121 0.000 2.470 177 V HA 0.164 4.284 4.120 -0.000 0.000 0.276 177 V C 0.774 176.979 176.094 0.186 0.000 1.040 177 V CA 0.147 62.541 62.300 0.156 0.000 1.008 177 V CB 0.253 32.186 31.823 0.184 0.000 0.990 177 V HN 0.485 nan 8.190 nan 0.000 0.477 178 I N 5.492 126.153 120.570 0.153 0.000 2.436 178 I HA 0.431 4.601 4.170 -0.000 0.000 0.289 178 I C -0.508 175.661 176.117 0.088 0.000 1.010 178 I CA -0.695 60.684 61.300 0.132 0.000 1.098 178 I CB 2.094 40.148 38.000 0.091 0.000 1.266 178 I HN 0.245 nan 8.210 nan 0.000 0.434 179 V N 7.070 127.018 119.914 0.057 0.000 2.347 179 V HA 0.282 4.402 4.120 -0.000 0.000 0.280 179 V C 0.081 176.157 176.094 -0.030 0.000 1.021 179 V CA -0.737 61.536 62.300 -0.045 0.000 0.847 179 V CB 1.713 33.444 31.823 -0.154 0.000 0.990 179 V HN 0.390 nan 8.190 nan 0.000 0.444 180 V N 5.222 125.105 119.914 -0.052 0.000 2.408 180 V HA 0.649 4.769 4.120 -0.000 0.000 0.267 180 V C 0.645 176.693 176.094 -0.078 0.000 1.047 180 V CA -0.048 62.224 62.300 -0.046 0.000 0.937 180 V CB 0.984 32.775 31.823 -0.054 0.000 0.999 180 V HN 0.979 nan 8.190 nan 0.000 0.472 181 A N 4.108 126.908 122.820 -0.033 0.000 2.330 181 A HA 1.053 5.373 4.320 -0.000 0.000 0.329 181 A C 0.264 177.853 177.584 0.008 0.000 1.135 181 A CA -0.004 52.036 52.037 0.005 0.000 0.817 181 A CB 1.849 20.895 19.000 0.078 0.000 1.269 181 A HN 1.439 nan 8.150 nan 0.000 0.469 182 G N -0.261 108.568 108.800 0.049 0.000 2.328 182 G HA2 0.464 4.424 3.960 -0.000 0.000 0.299 182 G HA3 0.464 4.424 3.960 -0.000 0.000 0.299 182 G C -0.855 174.093 174.900 0.079 0.000 1.435 182 G CA -0.193 44.881 45.100 -0.044 0.000 0.865 182 G HN 1.166 nan 8.290 nan 0.000 0.601 183 E N -0.557 119.708 120.200 0.107 0.000 2.391 183 E HA 0.488 4.838 4.350 -0.000 0.000 0.255 183 E C -0.024 176.670 176.600 0.156 0.000 1.187 183 E CA -0.126 56.363 56.400 0.148 0.000 0.941 183 E CB 0.445 30.222 29.700 0.128 0.000 1.010 183 E HN 0.318 nan 8.360 nan 0.000 0.458 184 T N 0.880 115.570 114.554 0.226 0.000 2.928 184 T HA 0.341 4.691 4.350 -0.000 0.000 0.305 184 T C 0.940 175.691 174.700 0.085 0.000 1.035 184 T CA 0.534 62.765 62.100 0.218 0.000 1.145 184 T CB 0.503 69.433 68.868 0.103 0.000 0.963 184 T HN 0.892 nan 8.240 nan 0.000 0.545 185 G N 2.092 110.929 108.800 0.062 0.000 2.147 185 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.244 185 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.244 185 G C 0.861 175.748 174.900 -0.021 0.000 1.005 185 G CA 0.415 45.523 45.100 0.014 0.000 0.713 185 G HN 1.037 nan 8.290 nan 0.000 0.515 186 S N -0.990 114.689 115.700 -0.036 0.000 2.548 186 S HA 0.453 4.923 4.470 -0.000 0.000 0.215 186 S C 1.905 176.446 174.600 -0.097 0.000 0.976 186 S CA 1.067 59.215 58.200 -0.088 0.000 0.908 186 S CB 0.570 63.702 63.200 -0.114 0.000 0.781 186 S HN 2.297 nan 8.310 nan 0.000 0.519 187 G N 1.565 110.322 108.800 -0.071 0.000 2.140 187 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.211 187 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.211 187 G C 0.603 175.460 174.900 -0.072 0.000 1.013 187 G CA 0.257 45.319 45.100 -0.063 0.000 0.705 187 G HN 0.460 nan 8.290 nan 0.000 0.508 188 K N -0.456 119.890 120.400 -0.089 0.000 2.009 188 K HA -0.094 4.226 4.320 -0.000 0.000 0.210 188 K C 2.648 179.199 176.600 -0.082 0.000 1.049 188 K CA 1.972 58.198 56.287 -0.102 0.000 0.929 188 K CB -0.315 32.098 32.500 -0.145 0.000 0.714 188 K HN 0.365 nan 8.250 nan 0.000 0.440 189 T N 0.776 115.283 114.554 -0.078 0.000 2.720 189 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 189 T C 1.910 176.581 174.700 -0.048 0.000 1.037 189 T CA 1.929 63.989 62.100 -0.068 0.000 1.144 189 T CB -0.435 68.394 68.868 -0.064 0.000 0.864 189 T HN 0.320 nan 8.240 nan 0.000 0.444 190 T N 2.330 116.862 114.554 -0.036 0.000 2.708 190 T HA -0.029 4.321 4.350 -0.000 0.000 0.266 190 T C 1.893 176.585 174.700 -0.013 0.000 1.037 190 T CA 0.845 62.934 62.100 -0.018 0.000 1.146 190 T CB -0.491 68.369 68.868 -0.013 0.000 0.865 190 T HN 0.130 nan 8.240 nan 0.000 0.435 191 L N 0.961 122.170 121.223 -0.023 0.000 2.046 191 L HA 0.093 4.433 4.340 -0.000 0.000 0.208 191 L C 2.414 179.279 176.870 -0.008 0.000 1.077 191 L CA 1.701 56.533 54.840 -0.013 0.000 0.747 191 L CB -0.706 41.339 42.059 -0.023 0.000 0.896 191 L HN 0.248 nan 8.230 nan 0.000 0.432 192 M N -0.917 118.669 119.600 -0.024 0.000 2.108 192 M HA -0.270 4.210 4.480 -0.000 0.000 0.261 192 M C 2.151 178.442 176.300 -0.016 0.000 1.066 192 M CA 1.885 57.169 55.300 -0.025 0.000 1.107 192 M CB -0.169 32.402 32.600 -0.048 0.000 1.356 192 M HN 0.174 nan 8.290 nan 0.000 0.406 193 K N -0.031 120.360 120.400 -0.015 0.000 2.097 193 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 193 K C 2.016 178.635 176.600 0.031 0.000 1.050 193 K CA 1.297 57.586 56.287 0.003 0.000 0.938 193 K CB -0.290 32.214 32.500 0.007 0.000 0.718 193 K HN 0.474 nan 8.250 nan 0.000 0.442 194 A N 1.587 124.424 122.820 0.028 0.000 1.902 194 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 194 A C 2.124 179.736 177.584 0.047 0.000 1.181 194 A CA 1.223 53.285 52.037 0.041 0.000 0.623 194 A CB -0.590 18.430 19.000 0.033 0.000 0.818 194 A HN 0.157 nan 8.150 nan 0.000 0.443 195 L N -1.526 119.717 121.223 0.033 0.000 2.141 195 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 195 L C 2.731 179.621 176.870 0.034 0.000 1.094 195 L CA 1.185 56.042 54.840 0.030 0.000 0.763 195 L CB -0.394 41.678 42.059 0.021 0.000 0.908 195 L HN 0.397 nan 8.230 nan 0.000 0.437 196 M N -1.090 118.530 119.600 0.034 0.000 2.296 196 M HA -0.163 4.317 4.480 -0.000 0.000 0.265 196 M C 2.085 178.475 176.300 0.149 0.000 1.064 196 M CA 1.232 56.552 55.300 0.033 0.000 1.109 196 M CB -0.078 32.515 32.600 -0.013 0.000 1.396 196 M HN 0.173 nan 8.290 nan 0.000 0.430 197 Q N 0.250 120.153 119.800 0.171 0.000 2.437 197 Q HA -0.098 4.242 4.340 -0.000 0.000 0.210 197 Q C 1.404 177.528 176.000 0.208 0.000 0.972 197 Q CA 0.943 56.908 55.803 0.269 0.000 0.903 197 Q CB -0.151 28.701 28.738 0.191 0.000 0.967 197 Q HN 0.496 nan 8.270 nan 0.000 0.486 198 E N 0.083 120.345 120.200 0.103 0.000 2.442 198 E HA 0.086 4.436 4.350 -0.000 0.000 0.195 198 E C 0.521 177.114 176.600 -0.012 0.000 1.030 198 E CA -0.053 56.356 56.400 0.016 0.000 0.869 198 E CB 0.310 30.010 29.700 0.001 0.000 0.857 198 E HN 0.379 nan 8.360 nan 0.000 0.505 199 I N 3.372 123.984 120.570 0.071 0.000 2.556 199 I HA 0.041 4.211 4.170 -0.000 0.000 0.284 199 I C -2.120 174.055 176.117 0.096 0.000 1.114 199 I CA -1.859 59.492 61.300 0.085 0.000 1.418 199 I CB 0.160 38.199 38.000 0.065 0.000 1.394 199 I HN -0.302 nan 8.210 nan 0.000 0.552 200 P HA -0.034 nan 4.420 nan 0.000 0.264 200 P C 0.239 177.558 177.300 0.032 0.000 1.183 200 P CA 0.398 63.402 63.100 -0.160 0.000 0.763 200 P CB 0.214 31.874 31.700 -0.066 0.000 0.807 201 F N 1.326 121.251 119.950 -0.041 0.000 2.546 201 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 201 F C 1.743 177.535 175.800 -0.012 0.000 1.120 201 F CA 0.252 58.126 58.000 -0.211 0.000 1.456 201 F CB -0.241 38.599 39.000 -0.266 0.000 1.088 201 F HN 0.333 nan 8.300 nan 0.000 0.572 202 D N -0.648 119.871 120.400 0.199 0.000 2.349 202 D HA -0.023 4.617 4.640 -0.000 0.000 0.214 202 D C 0.272 176.680 176.300 0.180 0.000 1.063 202 D CA 0.050 54.162 54.000 0.186 0.000 0.847 202 D CB -0.353 40.549 40.800 0.170 0.000 0.933 202 D HN 0.259 nan 8.370 nan 0.000 0.513 203 Q N 0.614 120.514 119.800 0.166 0.000 2.230 203 Q HA 0.288 4.628 4.340 -0.000 0.000 0.248 203 Q C -0.167 175.812 176.000 -0.035 0.000 0.915 203 Q CA -0.706 55.161 55.803 0.106 0.000 0.900 203 Q CB 2.187 30.984 28.738 0.097 0.000 1.229 203 Q HN 0.059 nan 8.270 nan 0.000 0.439 204 R N 2.781 123.176 120.500 -0.174 0.000 2.267 204 R HA 0.329 4.669 4.340 -0.000 0.000 0.319 204 R C -1.141 175.026 176.300 -0.221 0.000 1.067 204 R CA -0.058 55.811 56.100 -0.385 0.000 0.936 204 R CB 0.235 30.110 30.300 -0.708 0.000 1.006 204 R HN 0.511 nan 8.270 nan 0.000 0.452 205 L N 6.178 127.267 121.223 -0.223 0.000 2.346 205 L HA 0.564 4.904 4.340 -0.000 0.000 0.274 205 L C -0.388 176.380 176.870 -0.170 0.000 1.007 205 L CA -1.010 53.721 54.840 -0.182 0.000 0.818 205 L CB 2.095 44.010 42.059 -0.240 0.000 1.284 205 L HN 0.587 nan 8.230 nan 0.000 0.424 206 I N 1.664 122.149 120.570 -0.142 0.000 2.447 206 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 206 I C -0.018 176.032 176.117 -0.111 0.000 1.023 206 I CA -0.416 60.804 61.300 -0.133 0.000 1.083 206 I CB 2.340 40.269 38.000 -0.118 0.000 1.245 206 I HN 0.621 nan 8.210 nan 0.000 0.434 207 T N 4.290 118.779 114.554 -0.108 0.000 2.875 207 T HA 0.744 5.094 4.350 -0.000 0.000 0.284 207 T C -0.439 174.178 174.700 -0.139 0.000 0.995 207 T CA -0.582 61.463 62.100 -0.092 0.000 1.060 207 T CB 1.709 70.561 68.868 -0.027 0.000 0.967 207 T HN 0.352 nan 8.240 nan 0.000 0.476 208 I N 2.986 123.494 120.570 -0.104 0.000 2.411 208 I HA 0.439 4.609 4.170 -0.000 0.000 0.284 208 I C 0.007 176.113 176.117 -0.018 0.000 1.012 208 I CA -0.596 60.666 61.300 -0.064 0.000 1.119 208 I CB 1.169 39.187 38.000 0.029 0.000 1.261 208 I HN 0.865 nan 8.210 nan 0.000 0.448 209 E N 4.779 124.892 120.200 -0.145 0.000 2.449 209 E HA 0.320 4.670 4.350 -0.000 0.000 0.278 209 E C -1.027 175.347 176.600 -0.377 0.000 0.992 209 E CA -0.715 55.597 56.400 -0.147 0.000 0.807 209 E CB 1.939 31.535 29.700 -0.173 0.000 1.350 209 E HN 0.508 nan 8.360 nan 0.000 0.462 210 D N 0.070 120.195 120.400 -0.459 0.000 2.338 210 D HA 0.078 4.718 4.640 -0.000 0.000 0.208 210 D C 0.453 176.679 176.300 -0.122 0.000 0.997 210 D CA 0.247 53.916 54.000 -0.552 0.000 0.880 210 D CB 0.628 41.125 40.800 -0.506 0.000 0.980 210 D HN 0.132 nan 8.370 nan 0.000 0.509 211 V N 1.872 121.768 119.914 -0.030 0.000 2.577 211 V HA 0.312 4.432 4.120 -0.000 0.000 0.303 211 V C -2.634 173.493 176.094 0.055 0.000 1.042 211 V CA -1.807 60.492 62.300 -0.001 0.000 0.872 211 V CB 2.409 34.211 31.823 -0.036 0.000 0.998 211 V HN -0.122 nan 8.190 nan 0.000 0.423 212 P HA 0.304 nan 4.420 nan 0.000 0.269 212 P C 0.010 177.102 177.300 -0.345 0.000 1.263 212 P CA 0.398 63.501 63.100 0.006 0.000 0.813 212 P CB 0.630 32.387 31.700 0.095 0.000 0.868 213 E N 1.685 121.484 120.200 -0.668 0.000 2.614 213 E HA 0.127 4.477 4.350 -0.000 0.000 0.201 213 E C 0.360 176.398 176.600 -0.936 0.000 0.889 213 E CA 0.004 55.961 56.400 -0.740 0.000 1.564 213 E CB 0.139 29.670 29.700 -0.281 0.000 1.623 213 E HN 0.281 nan 8.360 nan 0.000 0.898 214 L N 3.048 123.850 121.223 -0.702 0.000 2.583 214 L HA 0.284 4.624 4.340 -0.000 0.000 0.239 214 L C -0.631 176.017 176.870 -0.370 0.000 1.347 214 L CA -0.398 54.194 54.840 -0.413 0.000 1.246 214 L CB -0.601 41.323 42.059 -0.224 0.000 1.496 214 L HN -0.034 nan 8.230 nan 0.000 0.413 215 F N 1.073 120.981 119.950 -0.070 0.000 2.506 215 F HA 0.192 4.719 4.527 -0.000 0.000 0.351 215 F C 0.558 176.336 175.800 -0.037 0.000 1.136 215 F CA -0.339 57.628 58.000 -0.054 0.000 1.298 215 F CB 0.338 39.309 39.000 -0.048 0.000 1.145 215 F HN 0.068 nan 8.300 nan 0.000 0.593 216 L N 4.744 126.018 121.223 0.085 0.000 2.488 216 L HA 0.260 4.600 4.340 -0.000 0.000 0.250 216 L C -1.674 175.183 176.870 -0.023 0.000 1.280 216 L CA -1.237 53.567 54.840 -0.061 0.000 0.929 216 L CB 1.115 42.956 42.059 -0.362 0.000 1.200 216 L HN 0.413 nan 8.230 nan 0.000 0.495 217 P HA -0.104 nan 4.420 nan 0.000 0.220 217 P C 0.252 177.479 177.300 -0.122 0.000 1.148 217 P CA 1.139 64.225 63.100 -0.024 0.000 0.803 217 P CB 0.475 32.150 31.700 -0.041 0.000 0.782 218 D N -1.855 118.406 120.400 -0.232 0.000 2.395 218 D HA 0.040 4.680 4.640 -0.000 0.000 0.213 218 D C 0.255 176.178 176.300 -0.628 0.000 1.110 218 D CA 0.225 53.858 54.000 -0.612 0.000 0.835 218 D CB 0.006 40.124 40.800 -1.136 0.000 0.965 218 D HN 0.368 nan 8.370 nan 0.000 0.505 219 H N 1.203 120.198 119.070 -0.124 0.000 2.530 219 H HA 0.156 4.712 4.556 -0.000 0.000 0.246 219 H C -1.543 173.828 175.328 0.073 0.000 1.346 219 H CA -1.380 54.662 56.048 -0.010 0.000 1.424 219 H CB 1.824 31.579 29.762 -0.012 0.000 1.445 219 H HN -0.052 nan 8.280 nan 0.000 0.511 220 P HA -0.166 nan 4.420 nan 0.000 0.216 220 P C 0.789 177.998 177.300 -0.152 0.000 1.150 220 P CA 0.953 64.096 63.100 0.072 0.000 0.837 220 P CB 0.492 32.257 31.700 0.109 0.000 0.786 221 N N 1.377 119.793 118.700 -0.474 0.000 2.807 221 N HA 0.016 4.756 4.740 -0.000 0.000 0.259 221 N C -0.426 174.763 175.510 -0.536 0.000 1.149 221 N CA -0.203 52.197 53.050 -1.083 0.000 1.042 221 N CB -0.777 36.807 38.487 -1.505 0.000 1.367 221 N HN 0.350 nan 8.380 nan 0.000 0.516 222 H N -0.360 118.435 119.070 -0.457 0.000 3.008 222 H HA 0.598 5.154 4.556 -0.000 0.000 0.354 222 H C -1.649 173.457 175.328 -0.371 0.000 1.252 222 H CA -0.886 54.926 56.048 -0.392 0.000 1.117 222 H CB 0.965 30.514 29.762 -0.355 0.000 1.857 222 H HN -0.104 nan 8.280 nan 0.000 0.547 223 V N 2.417 122.175 119.914 -0.260 0.000 2.623 223 V HA 0.189 4.309 4.120 -0.000 0.000 0.304 223 V C -0.636 175.331 176.094 -0.213 0.000 1.054 223 V CA -0.743 61.416 62.300 -0.234 0.000 0.882 223 V CB 1.571 33.299 31.823 -0.159 0.000 1.002 223 V HN 0.753 nan 8.190 nan 0.000 0.424 224 H N 5.427 124.520 119.070 0.038 0.000 2.652 224 H HA 0.536 5.092 4.556 -0.000 0.000 0.298 224 H C -0.468 174.702 175.328 -0.262 0.000 1.076 224 H CA -0.153 55.813 56.048 -0.136 0.000 1.360 224 H CB 1.365 31.134 29.762 0.013 0.000 1.421 224 H HN 0.428 nan 8.280 nan 0.000 0.464 225 L N 3.856 124.890 121.223 -0.315 0.000 2.334 225 L HA 0.451 4.791 4.340 -0.000 0.000 0.275 225 L C -0.460 176.073 176.870 -0.562 0.000 1.036 225 L CA -0.601 54.096 54.840 -0.239 0.000 0.807 225 L CB 0.959 42.970 42.059 -0.080 0.000 1.231 225 L HN 0.358 nan 8.230 nan 0.000 0.438 226 F N 0.939 120.941 119.950 0.087 0.000 2.569 226 F HA 0.457 4.984 4.527 -0.000 0.000 0.312 226 F C -0.496 175.357 175.800 0.088 0.000 1.109 226 F CA -0.785 57.230 58.000 0.025 0.000 0.919 226 F CB 1.718 40.711 39.000 -0.011 0.000 1.211 226 F HN 0.267 nan 8.300 nan 0.000 0.446 227 Y N 1.432 121.849 120.300 0.196 0.000 2.429 227 Y HA 0.859 5.409 4.550 -0.000 0.000 0.342 227 Y C -2.858 173.111 175.900 0.114 0.000 1.004 227 Y CA -3.017 55.156 58.100 0.121 0.000 1.075 227 Y CB 0.396 38.897 38.460 0.068 0.000 1.214 227 Y HN 0.311 nan 8.280 nan 0.000 0.455 239 V N 1.724 121.679 119.914 0.068 0.000 2.461 239 V HA 0.633 4.753 4.120 -0.000 0.000 0.275 239 V C 0.851 177.004 176.094 0.097 0.000 1.047 239 V CA 0.648 62.999 62.300 0.085 0.000 0.955 239 V CB 0.972 32.864 31.823 0.116 0.000 0.988 239 V HN 0.992 nan 8.190 nan 0.000 0.471 240 T N 1.845 116.420 114.554 0.034 0.000 2.888 240 T HA 0.677 5.027 4.350 -0.000 0.000 0.288 240 T C 1.101 175.667 174.700 -0.224 0.000 1.063 240 T CA -0.052 61.997 62.100 -0.085 0.000 1.010 240 T CB 1.929 70.731 68.868 -0.109 0.000 1.214 240 T HN 0.561 nan 8.240 nan 0.000 0.533 241 A N 0.281 122.709 122.820 -0.653 0.000 1.978 241 A HA 0.225 4.545 4.320 -0.000 0.000 0.220 241 A C 2.489 179.949 177.584 -0.207 0.000 1.170 241 A CA 2.003 53.702 52.037 -0.564 0.000 0.636 241 A CB -1.515 17.028 19.000 -0.762 0.000 0.810 241 A HN 1.247 nan 8.150 nan 0.000 0.448 242 A N -0.240 122.484 122.820 -0.159 0.000 1.873 242 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 242 A C 2.458 180.023 177.584 -0.032 0.000 1.186 242 A CA 2.389 54.390 52.037 -0.061 0.000 0.616 242 A CB -1.379 17.600 19.000 -0.035 0.000 0.823 242 A HN 0.760 nan 8.150 nan 0.000 0.442 243 T N -2.097 112.439 114.554 -0.030 0.000 2.788 243 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 243 T C 1.646 176.346 174.700 -0.001 0.000 1.044 243 T CA 1.463 63.560 62.100 -0.004 0.000 1.139 243 T CB -0.379 68.495 68.868 0.010 0.000 0.867 243 T HN 0.063 nan 8.240 nan 0.000 0.454 244 L N 0.771 121.993 121.223 -0.003 0.000 2.093 244 L HA 0.231 4.571 4.340 -0.000 0.000 0.208 244 L C 2.598 179.455 176.870 -0.021 0.000 1.085 244 L CA 1.032 55.875 54.840 0.005 0.000 0.755 244 L CB -1.373 40.706 42.059 0.034 0.000 0.904 244 L HN 0.316 nan 8.230 nan 0.000 0.435 245 L N -1.118 120.088 121.223 -0.029 0.000 2.046 245 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 245 L C 2.749 179.581 176.870 -0.062 0.000 1.077 245 L CA 1.205 56.017 54.840 -0.045 0.000 0.747 245 L CB -0.318 41.729 42.059 -0.020 0.000 0.896 245 L HN 0.213 nan 8.230 nan 0.000 0.432 246 R N -1.235 119.244 120.500 -0.035 0.000 2.092 246 R HA -0.136 4.204 4.340 -0.000 0.000 0.231 246 R C 2.575 178.860 176.300 -0.025 0.000 1.119 246 R CA 1.336 57.420 56.100 -0.027 0.000 0.970 246 R CB -0.341 29.956 30.300 -0.004 0.000 0.864 246 R HN 0.208 nan 8.270 nan 0.000 0.440 247 S N 0.142 115.831 115.700 -0.019 0.000 2.368 247 S HA -0.176 4.294 4.470 -0.000 0.000 0.225 247 S C 2.018 176.601 174.600 -0.028 0.000 1.030 247 S CA 1.209 59.402 58.200 -0.011 0.000 0.999 247 S CB -0.232 62.968 63.200 0.001 0.000 0.844 247 S HN 0.483 nan 8.310 nan 0.000 0.459 248 C N 1.367 120.630 119.300 -0.062 0.000 2.411 248 C HA -0.035 4.425 4.460 -0.000 0.000 0.279 248 C C 2.392 177.314 174.990 -0.113 0.000 1.288 248 C CA 0.615 59.572 59.018 -0.102 0.000 1.764 248 C CB -1.657 25.986 27.740 -0.161 0.000 1.974 248 C HN 0.592 nan 8.230 nan 0.000 0.498 249 L N 0.000 121.159 121.223 -0.107 0.000 2.187 249 L HA -0.154 4.186 4.340 -0.000 0.000 0.213 249 L C 2.488 179.385 176.870 0.045 0.000 1.100 249 L CA 1.447 56.265 54.840 -0.037 0.000 0.765 249 L CB -0.548 41.503 42.059 -0.013 0.000 0.904 249 L HN 0.391 nan 8.230 nan 0.000 0.437 250 R N -1.311 119.206 120.500 0.027 0.000 2.362 250 R HA 0.268 4.608 4.340 -0.000 0.000 0.227 250 R C 0.431 176.764 176.300 0.055 0.000 0.905 250 R CA -0.115 56.014 56.100 0.048 0.000 1.067 250 R CB 0.353 30.676 30.300 0.039 0.000 1.078 250 R HN 0.299 nan 8.270 nan 0.000 0.516 251 M N -0.087 119.540 119.600 0.044 0.000 2.513 251 M HA 0.243 4.723 4.480 -0.000 0.000 0.250 251 M C 0.180 176.541 176.300 0.101 0.000 1.145 251 M CA -0.347 54.982 55.300 0.048 0.000 0.948 251 M CB 0.770 33.368 32.600 -0.004 0.000 1.405 251 M HN -0.368 nan 8.290 nan 0.000 0.546 252 K N 1.496 121.974 120.400 0.132 0.000 2.877 252 K HA 0.360 4.680 4.320 -0.000 0.000 0.176 252 K C -2.673 174.055 176.600 0.214 0.000 1.075 252 K CA -1.598 54.832 56.287 0.237 0.000 0.939 252 K CB 0.331 33.062 32.500 0.384 0.000 1.237 252 K HN 0.106 nan 8.250 nan 0.000 0.607 253 P HA 0.164 nan 4.420 nan 0.000 0.276 253 P C -0.037 177.350 177.300 0.145 0.000 1.244 253 P CA -0.347 62.789 63.100 0.061 0.000 0.801 253 P CB 1.685 33.387 31.700 0.003 0.000 1.006 254 T N 0.186 114.789 114.554 0.082 0.000 2.852 254 T HA 0.039 4.389 4.350 -0.000 0.000 0.256 254 T C 0.869 175.618 174.700 0.082 0.000 1.038 254 T CA 0.820 62.978 62.100 0.098 0.000 1.141 254 T CB -0.099 68.819 68.868 0.084 0.000 0.869 254 T HN 0.507 nan 8.240 nan 0.000 0.439 255 R N 0.459 120.977 120.500 0.031 0.000 2.795 255 R HA 0.685 5.025 4.340 -0.000 0.000 0.275 255 R C -1.625 174.662 176.300 -0.022 0.000 0.981 255 R CA -0.880 55.232 56.100 0.020 0.000 0.917 255 R CB 1.469 31.766 30.300 -0.004 0.000 1.202 255 R HN 0.150 nan 8.270 nan 0.000 0.469 256 I N 2.282 122.836 120.570 -0.026 0.000 2.354 256 I HA 0.312 4.482 4.170 -0.000 0.000 0.292 256 I C -0.227 175.888 176.117 -0.003 0.000 0.989 256 I CA -0.792 60.478 61.300 -0.050 0.000 1.188 256 I CB 1.548 39.487 38.000 -0.101 0.000 1.342 256 I HN 0.314 nan 8.210 nan 0.000 0.457 257 L N 7.396 128.606 121.223 -0.021 0.000 2.387 257 L HA 0.429 4.769 4.340 -0.000 0.000 0.259 257 L C -0.437 176.430 176.870 -0.005 0.000 1.050 257 L CA -0.244 54.590 54.840 -0.010 0.000 0.922 257 L CB 0.809 42.833 42.059 -0.058 0.000 1.280 257 L HN 0.483 nan 8.230 nan 0.000 0.449 258 L N 2.362 123.613 121.223 0.047 0.000 2.315 258 L HA 0.261 4.601 4.340 -0.000 0.000 0.283 258 L C 1.485 178.344 176.870 -0.019 0.000 1.089 258 L CA 0.049 54.907 54.840 0.030 0.000 0.833 258 L CB 1.732 43.833 42.059 0.069 0.000 1.170 258 L HN 0.760 nan 8.230 nan 0.000 0.442 259 A N 4.595 127.403 122.820 -0.021 0.000 1.892 259 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 259 A C 0.893 178.439 177.584 -0.064 0.000 1.188 259 A CA 1.448 53.457 52.037 -0.047 0.000 0.631 259 A CB -0.054 18.922 19.000 -0.040 0.000 0.822 259 A HN 0.809 nan 8.150 nan 0.000 0.447 260 E N -1.523 118.651 120.200 -0.043 0.000 2.335 260 E HA 0.527 4.877 4.350 -0.000 0.000 0.280 260 E C -1.826 174.720 176.600 -0.090 0.000 0.918 260 E CA -0.505 55.849 56.400 -0.076 0.000 0.765 260 E CB 1.276 30.962 29.700 -0.023 0.000 1.218 260 E HN 0.283 nan 8.360 nan 0.000 0.425 261 L N 4.592 125.718 121.223 -0.162 0.000 2.276 261 L HA 0.475 4.815 4.340 -0.000 0.000 0.286 261 L C 1.010 177.832 176.870 -0.081 0.000 1.061 261 L CA 0.031 54.769 54.840 -0.171 0.000 0.807 261 L CB 0.797 42.678 42.059 -0.296 0.000 1.177 261 L HN 0.612 nan 8.230 nan 0.000 0.429 262 R N 1.587 122.058 120.500 -0.048 0.000 2.561 262 R HA 0.331 4.671 4.340 -0.000 0.000 0.213 262 R C 0.568 176.862 176.300 -0.010 0.000 0.885 262 R CA 0.191 56.290 56.100 -0.001 0.000 1.002 262 R CB 1.083 31.403 30.300 0.034 0.000 1.432 262 R HN 0.782 nan 8.270 nan 0.000 0.651 263 G N -0.978 107.807 108.800 -0.026 0.000 3.000 263 G HA2 0.277 4.237 3.960 -0.000 0.000 0.170 263 G HA3 0.277 4.237 3.960 -0.000 0.000 0.170 263 G C 0.574 175.468 174.900 -0.011 0.000 1.160 263 G CA -0.032 45.058 45.100 -0.017 0.000 0.945 263 G HN 0.051 nan 8.290 nan 0.000 0.593 264 G N 0.357 109.152 108.800 -0.008 0.000 2.532 264 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.222 264 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.222 264 G C 1.313 176.239 174.900 0.043 0.000 1.102 264 G CA 1.949 47.055 45.100 0.011 0.000 0.742 264 G HN 0.603 nan 8.290 nan 0.000 0.577 265 E N 1.133 121.337 120.200 0.006 0.000 2.209 265 E HA 0.013 4.363 4.350 -0.000 0.000 0.196 265 E C 2.631 179.281 176.600 0.082 0.000 0.993 265 E CA 0.949 57.362 56.400 0.021 0.000 0.819 265 E CB -0.661 29.012 29.700 -0.045 0.000 0.745 265 E HN 0.395 nan 8.360 nan 0.000 0.477 266 A N 0.516 123.369 122.820 0.055 0.000 1.958 266 A HA -0.277 4.043 4.320 -0.000 0.000 0.221 266 A C 2.121 179.804 177.584 0.164 0.000 1.178 266 A CA 1.757 53.836 52.037 0.069 0.000 0.642 266 A CB -0.877 18.133 19.000 0.016 0.000 0.816 266 A HN 0.450 nan 8.150 nan 0.000 0.453 267 Y N 0.881 121.207 120.300 0.044 0.000 2.220 267 Y HA -0.153 4.397 4.550 -0.000 0.000 0.291 267 Y C 2.001 177.933 175.900 0.052 0.000 1.129 267 Y CA 1.842 59.967 58.100 0.042 0.000 1.161 267 Y CB -0.070 38.399 38.460 0.016 0.000 0.997 267 Y HN 0.406 nan 8.280 nan 0.000 0.522 268 D N -0.375 120.105 120.400 0.133 0.000 2.144 268 D HA -0.222 4.418 4.640 -0.000 0.000 0.199 268 D C 1.974 178.271 176.300 -0.005 0.000 0.984 268 D CA 1.445 55.465 54.000 0.034 0.000 0.834 268 D CB -0.553 40.292 40.800 0.074 0.000 0.955 268 D HN 0.394 nan 8.370 nan 0.000 0.465 269 F N 1.984 121.889 119.950 -0.076 0.000 2.069 269 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 269 F C 2.318 178.063 175.800 -0.091 0.000 1.113 269 F CA 1.171 59.125 58.000 -0.075 0.000 1.214 269 F CB -0.311 38.654 39.000 -0.058 0.000 0.978 269 F HN -0.181 nan 8.300 nan 0.000 0.474 270 I N 0.346 120.940 120.570 0.040 0.000 2.208 270 I HA -0.375 3.795 4.170 -0.000 0.000 0.245 270 I C 2.124 178.117 176.117 -0.206 0.000 1.097 270 I CA 1.494 62.744 61.300 -0.083 0.000 1.363 270 I CB -0.574 37.365 38.000 -0.100 0.000 1.051 270 I HN 0.247 nan 8.210 nan 0.000 0.413 271 N N 0.146 118.682 118.700 -0.273 0.000 2.300 271 N HA -0.073 4.667 4.740 -0.000 0.000 0.179 271 N C 1.887 177.300 175.510 -0.161 0.000 1.016 271 N CA 0.898 53.807 53.050 -0.235 0.000 0.876 271 N CB 0.112 38.437 38.487 -0.270 0.000 0.979 271 N HN 0.149 nan 8.380 nan 0.000 0.432 272 V N 1.487 121.286 119.914 -0.191 0.000 2.307 272 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 272 V C 2.416 178.419 176.094 -0.152 0.000 1.045 272 V CA 1.850 64.043 62.300 -0.179 0.000 1.024 272 V CB -0.785 30.876 31.823 -0.270 0.000 0.651 272 V HN 0.255 nan 8.190 nan 0.000 0.449 273 A N -0.093 122.555 122.820 -0.287 0.000 1.898 273 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 273 A C 2.330 179.853 177.584 -0.102 0.000 1.181 273 A CA 1.793 53.693 52.037 -0.229 0.000 0.620 273 A CB -0.704 18.086 19.000 -0.350 0.000 0.819 273 A HN 0.571 nan 8.150 nan 0.000 0.442 274 A N -0.661 122.101 122.820 -0.098 0.000 2.121 274 A HA 0.062 4.382 4.320 -0.000 0.000 0.218 274 A C 2.084 179.645 177.584 -0.038 0.000 1.154 274 A CA 1.567 53.571 52.037 -0.056 0.000 0.679 274 A CB -0.477 18.485 19.000 -0.063 0.000 0.795 274 A HN 0.405 nan 8.150 nan 0.000 0.458 275 S N -1.421 114.261 115.700 -0.029 0.000 2.593 275 S HA 0.369 4.839 4.470 -0.000 0.000 0.217 275 S C 1.148 175.740 174.600 -0.013 0.000 0.966 275 S CA 0.675 58.874 58.200 -0.001 0.000 0.914 275 S CB 0.188 63.406 63.200 0.030 0.000 0.776 275 S HN 1.576 nan 8.310 nan 0.000 0.523 276 G N 1.350 110.132 108.800 -0.031 0.000 2.237 276 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.153 276 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.153 276 G C -0.509 174.277 174.900 -0.190 0.000 1.039 276 G CA -0.744 44.301 45.100 -0.092 0.000 0.719 276 G HN 0.558 nan 8.290 nan 0.000 0.491 277 H N 0.493 119.518 119.070 -0.076 0.000 2.680 277 H HA 0.525 5.081 4.556 -0.000 0.000 0.260 277 H C 1.152 176.430 175.328 -0.082 0.000 1.328 277 H CA 0.674 56.676 56.048 -0.077 0.000 1.269 277 H CB 0.794 30.494 29.762 -0.104 0.000 1.446 277 H HN 0.504 nan 8.280 nan 0.000 0.527 278 G N 0.415 109.217 108.800 0.004 0.000 2.616 278 G HA2 0.387 4.347 3.960 -0.000 0.000 0.268 278 G HA3 0.387 4.347 3.960 -0.000 0.000 0.268 278 G C 0.885 175.797 174.900 0.020 0.000 1.213 278 G CA -0.176 44.928 45.100 0.007 0.000 0.926 278 G HN 0.846 nan 8.290 nan 0.000 0.523 279 G N -1.201 107.612 108.800 0.022 0.000 2.148 279 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.254 279 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.254 279 G C 0.646 175.564 174.900 0.031 0.000 0.981 279 G CA 0.513 45.626 45.100 0.021 0.000 0.670 279 G HN 1.014 nan 8.290 nan 0.000 0.528 280 S N -0.287 115.442 115.700 0.047 0.000 2.562 280 S HA 0.560 5.030 4.470 -0.000 0.000 0.281 280 S C 0.510 175.186 174.600 0.126 0.000 1.333 280 S CA 0.257 58.509 58.200 0.087 0.000 1.052 280 S CB 0.858 64.118 63.200 0.101 0.000 0.884 280 S HN 0.432 nan 8.310 nan 0.000 0.506 281 I N 1.948 122.580 120.570 0.103 0.000 2.498 281 I HA 0.487 4.657 4.170 -0.000 0.000 0.290 281 I C 0.214 176.361 176.117 0.051 0.000 1.032 281 I CA -0.251 61.090 61.300 0.069 0.000 1.073 281 I CB 2.344 40.357 38.000 0.021 0.000 1.251 281 I HN 0.518 nan 8.210 nan 0.000 0.426 282 T N 2.950 117.502 114.554 -0.003 0.000 2.778 282 T HA 0.717 5.067 4.350 -0.000 0.000 0.293 282 T C -1.014 173.605 174.700 -0.134 0.000 1.144 282 T CA -0.393 61.647 62.100 -0.100 0.000 1.010 282 T CB 1.761 70.472 68.868 -0.262 0.000 1.325 282 T HN 0.739 nan 8.240 nan 0.000 0.515 283 S N -0.303 115.292 115.700 -0.174 0.000 2.667 283 S HA 0.809 5.279 4.470 -0.000 0.000 0.292 283 S C -1.060 173.404 174.600 -0.226 0.000 1.126 283 S CA -0.773 57.316 58.200 -0.186 0.000 0.881 283 S CB 1.322 64.413 63.200 -0.183 0.000 1.132 283 S HN 1.105 nan 8.310 nan 0.000 0.492 284 C N 2.089 121.249 119.300 -0.234 0.000 2.989 284 C HA 0.443 4.903 4.460 -0.000 0.000 0.397 284 C C -1.133 173.740 174.990 -0.196 0.000 1.022 284 C CA -0.434 58.459 59.018 -0.208 0.000 1.232 284 C CB 0.106 27.735 27.740 -0.186 0.000 1.638 284 C HN 1.047 nan 8.230 nan 0.000 0.534 285 H N 3.535 122.578 119.070 -0.046 0.000 3.026 285 H HA 0.458 5.014 4.556 -0.000 0.000 0.289 285 H C 0.435 175.754 175.328 -0.014 0.000 1.022 285 H CA 1.216 57.252 56.048 -0.019 0.000 1.477 285 H CB 0.742 30.495 29.762 -0.015 0.000 1.510 285 H HN 0.930 nan 8.280 nan 0.000 0.535 286 A N 1.972 124.860 122.820 0.113 0.000 2.604 286 A HA 0.485 4.805 4.320 -0.000 0.000 0.295 286 A C 0.962 178.608 177.584 0.104 0.000 1.067 286 A CA -0.147 51.929 52.037 0.064 0.000 0.683 286 A CB 0.880 19.873 19.000 -0.012 0.000 1.281 286 A HN 0.656 nan 8.150 nan 0.000 0.407 287 G N -0.060 108.749 108.800 0.015 0.000 2.985 287 G HA2 0.448 4.408 3.960 -0.000 0.000 0.209 287 G HA3 0.448 4.408 3.960 -0.000 0.000 0.209 287 G C 0.475 175.186 174.900 -0.316 0.000 1.165 287 G CA 1.175 46.266 45.100 -0.014 0.000 0.776 287 G HN 2.018 nan 8.290 nan 0.000 0.541 288 S N -2.881 112.530 115.700 -0.482 0.000 2.656 288 S HA 0.116 4.586 4.470 -0.000 0.000 0.265 288 S C 0.583 174.967 174.600 -0.360 0.000 1.132 288 S CA -0.010 57.778 58.200 -0.687 0.000 0.819 288 S CB 0.461 63.468 63.200 -0.322 0.000 1.119 288 S HN -0.035 nan 8.310 nan 0.000 0.476 289 C N 1.566 120.742 119.300 -0.207 0.000 2.429 289 C HA -0.005 4.455 4.460 -0.000 0.000 0.277 289 C C 2.816 177.772 174.990 -0.057 0.000 1.262 289 C CA 1.522 60.500 59.018 -0.067 0.000 1.733 289 C CB -1.684 26.112 27.740 0.094 0.000 2.010 289 C HN 1.035 nan 8.230 nan 0.000 0.483 290 E N 0.915 121.106 120.200 -0.016 0.000 2.152 290 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 290 E C 1.823 178.443 176.600 0.032 0.000 0.983 290 E CA 1.045 57.472 56.400 0.045 0.000 0.818 290 E CB -0.462 29.267 29.700 0.048 0.000 0.758 290 E HN 0.595 nan 8.360 nan 0.000 0.467 291 L N 1.315 122.519 121.223 -0.032 0.000 2.291 291 L HA -0.069 4.271 4.340 -0.000 0.000 0.214 291 L C 2.296 179.132 176.870 -0.056 0.000 1.120 291 L CA 1.230 56.050 54.840 -0.034 0.000 0.799 291 L CB -0.381 41.646 42.059 -0.054 0.000 0.925 291 L HN 0.251 nan 8.230 nan 0.000 0.446 292 T N -0.177 114.306 114.554 -0.118 0.000 2.643 292 T HA -0.177 4.173 4.350 -0.000 0.000 0.264 292 T C 1.590 176.136 174.700 -0.257 0.000 1.045 292 T CA 1.516 63.483 62.100 -0.221 0.000 1.155 292 T CB -0.405 68.251 68.868 -0.352 0.000 0.863 292 T HN 0.091 nan 8.240 nan 0.000 0.420 293 F N 1.376 121.212 119.950 -0.190 0.000 2.161 293 F HA -0.041 4.486 4.527 -0.000 0.000 0.300 293 F C 2.564 178.269 175.800 -0.158 0.000 1.089 293 F CA 1.019 58.878 58.000 -0.234 0.000 1.282 293 F CB -0.545 38.254 39.000 -0.334 0.000 1.010 293 F HN 0.108 nan 8.300 nan 0.000 0.485 294 E N 0.291 120.541 120.200 0.083 0.000 2.058 294 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 294 E C 2.305 178.937 176.600 0.053 0.000 0.997 294 E CA 1.397 57.847 56.400 0.083 0.000 0.801 294 E CB -0.087 29.653 29.700 0.067 0.000 0.746 294 E HN 0.201 nan 8.360 nan 0.000 0.450 295 R N -0.386 120.115 120.500 0.003 0.000 2.115 295 R HA 0.007 4.347 4.340 -0.000 0.000 0.226 295 R C 2.476 178.761 176.300 -0.025 0.000 1.100 295 R CA 0.853 56.949 56.100 -0.007 0.000 0.980 295 R CB -0.251 30.038 30.300 -0.019 0.000 0.875 295 R HN 0.255 nan 8.270 nan 0.000 0.445 296 L N 0.149 121.333 121.223 -0.066 0.000 2.083 296 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 296 L C 2.653 179.504 176.870 -0.031 0.000 1.083 296 L CA 1.172 55.964 54.840 -0.080 0.000 0.752 296 L CB -0.581 41.391 42.059 -0.145 0.000 0.899 296 L HN 0.206 nan 8.230 nan 0.000 0.433 297 A N -0.087 122.722 122.820 -0.019 0.000 1.902 297 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 297 A C 2.101 179.721 177.584 0.062 0.000 1.181 297 A CA 1.358 53.388 52.037 -0.013 0.000 0.623 297 A CB -0.487 18.475 19.000 -0.065 0.000 0.818 297 A HN 0.253 nan 8.150 nan 0.000 0.443 298 L N -0.854 120.415 121.223 0.077 0.000 2.141 298 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 298 L C 2.621 179.512 176.870 0.036 0.000 1.094 298 L CA 1.668 56.548 54.840 0.067 0.000 0.763 298 L CB -0.877 41.212 42.059 0.050 0.000 0.908 298 L HN 0.400 nan 8.230 nan 0.000 0.437 299 M N -1.947 117.665 119.600 0.019 0.000 2.175 299 M HA -0.154 4.326 4.480 -0.000 0.000 0.264 299 M C 2.194 178.510 176.300 0.027 0.000 1.063 299 M CA 1.046 56.352 55.300 0.010 0.000 1.119 299 M CB -0.347 32.246 32.600 -0.010 0.000 1.377 299 M HN 0.024 nan 8.290 nan 0.000 0.415 300 V N 0.867 120.808 119.914 0.045 0.000 2.332 300 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 300 V C 2.175 178.289 176.094 0.032 0.000 1.055 300 V CA 1.606 63.955 62.300 0.083 0.000 1.038 300 V CB -0.709 31.179 31.823 0.107 0.000 0.651 300 V HN 0.482 nan 8.190 nan 0.000 0.450 301 L N -0.059 121.182 121.223 0.030 0.000 2.549 301 L HA -0.125 4.215 4.340 -0.000 0.000 0.229 301 L C 2.444 179.308 176.870 -0.011 0.000 1.158 301 L CA 0.808 55.657 54.840 0.013 0.000 0.842 301 L CB -0.449 41.638 42.059 0.046 0.000 0.952 301 L HN 0.403 nan 8.230 nan 0.000 0.452 302 Q N -0.561 119.234 119.800 -0.009 0.000 2.432 302 Q HA -0.006 4.334 4.340 -0.000 0.000 0.205 302 Q C 0.475 176.452 176.000 -0.039 0.000 0.945 302 Q CA 0.209 56.002 55.803 -0.018 0.000 0.924 302 Q CB -0.220 28.513 28.738 -0.009 0.000 1.016 302 Q HN 0.496 nan 8.270 nan 0.000 0.503 303 N N -0.058 118.603 118.700 -0.065 0.000 2.529 303 N HA 0.140 4.880 4.740 -0.000 0.000 0.278 303 N C 1.199 176.608 175.510 -0.167 0.000 1.146 303 N CA 0.294 53.271 53.050 -0.123 0.000 0.980 303 N CB 0.914 39.282 38.487 -0.198 0.000 1.124 303 N HN 0.048 nan 8.380 nan 0.000 0.458 304 R N 1.717 122.129 120.500 -0.147 0.000 2.091 304 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 304 R C 1.829 178.014 176.300 -0.192 0.000 1.136 304 R CA 2.193 58.215 56.100 -0.130 0.000 0.959 304 R CB -1.508 28.739 30.300 -0.087 0.000 0.856 304 R HN 0.819 nan 8.270 nan 0.000 0.437 305 Q N -0.841 118.764 119.800 -0.324 0.000 2.212 305 Q HA 0.095 4.435 4.340 -0.000 0.000 0.199 305 Q C 2.623 178.263 176.000 -0.600 0.000 0.950 305 Q CA 0.796 56.344 55.803 -0.425 0.000 0.863 305 Q CB 0.062 28.532 28.738 -0.447 0.000 0.944 305 Q HN 0.658 nan 8.270 nan 0.000 0.465 306 G N 1.028 109.323 108.800 -0.841 0.000 2.442 306 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.219 306 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.219 306 G C 1.381 176.181 174.900 -0.166 0.000 1.141 306 G CA 0.576 45.394 45.100 -0.469 0.000 0.763 306 G HN 0.182 nan 8.290 nan 0.000 0.554 307 R N -0.146 120.265 120.500 -0.148 0.000 2.159 307 R HA -0.065 4.275 4.340 -0.000 0.000 0.237 307 R C 2.660 178.934 176.300 -0.043 0.000 1.131 307 R CA 1.227 57.287 56.100 -0.067 0.000 0.982 307 R CB -0.012 30.251 30.300 -0.062 0.000 0.868 307 R HN 0.376 nan 8.270 nan 0.000 0.453 308 Q N 0.097 119.858 119.800 -0.065 0.000 2.378 308 Q HA -0.002 4.338 4.340 -0.000 0.000 0.205 308 Q C 0.436 176.437 176.000 0.002 0.000 0.954 308 Q CA 0.615 56.401 55.803 -0.029 0.000 0.901 308 Q CB 0.107 28.825 28.738 -0.034 0.000 0.981 308 Q HN 0.351 nan 8.270 nan 0.000 0.483 309 L N 3.167 124.396 121.223 0.011 0.000 2.331 309 L HA 0.230 4.570 4.340 -0.000 0.000 0.278 309 L C -2.065 174.834 176.870 0.048 0.000 1.106 309 L CA -1.928 52.937 54.840 0.042 0.000 0.824 309 L CB 0.198 42.299 42.059 0.071 0.000 1.142 309 L HN -0.148 nan 8.230 nan 0.000 0.443 310 P HA -0.071 nan 4.420 nan 0.000 0.269 310 P C 0.174 177.529 177.300 0.091 0.000 1.209 310 P CA -0.079 63.066 63.100 0.075 0.000 0.776 310 P CB 0.435 32.172 31.700 0.062 0.000 0.876 311 Y N 2.632 122.939 120.300 0.011 0.000 2.114 311 Y HA -0.327 4.223 4.550 -0.000 0.000 0.282 311 Y C 2.594 178.498 175.900 0.007 0.000 1.165 311 Y CA 2.899 61.003 58.100 0.008 0.000 1.148 311 Y CB -0.928 37.535 38.460 0.003 0.000 0.972 311 Y HN 0.473 nan 8.280 nan 0.000 0.504 312 E N 0.322 120.570 120.200 0.079 0.000 2.209 312 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 312 E C 1.787 178.356 176.600 -0.051 0.000 0.993 312 E CA 1.827 58.233 56.400 0.010 0.000 0.819 312 E CB -0.861 28.885 29.700 0.076 0.000 0.745 312 E HN 0.535 nan 8.360 nan 0.000 0.477 313 I N 0.218 120.768 120.570 -0.034 0.000 2.406 313 I HA -0.013 4.157 4.170 -0.000 0.000 0.249 313 I C 2.622 178.702 176.117 -0.062 0.000 1.122 313 I CA 0.515 61.801 61.300 -0.023 0.000 1.431 313 I CB -0.882 37.126 38.000 0.014 0.000 1.087 313 I HN 0.288 nan 8.210 nan 0.000 0.424 314 I N 0.553 121.056 120.570 -0.111 0.000 2.163 314 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 314 I C 2.662 178.638 176.117 -0.236 0.000 1.085 314 I CA 1.169 62.383 61.300 -0.142 0.000 1.347 314 I CB -0.383 37.510 38.000 -0.179 0.000 1.044 314 I HN 0.147 nan 8.210 nan 0.000 0.408 315 R N 0.449 120.720 120.500 -0.381 0.000 2.120 315 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 315 R C 2.217 178.292 176.300 -0.375 0.000 1.123 315 R CA 1.001 56.825 56.100 -0.460 0.000 0.975 315 R CB -0.860 29.170 30.300 -0.450 0.000 0.866 315 R HN 0.422 nan 8.270 nan 0.000 0.446 316 R N 0.481 120.897 120.500 -0.139 0.000 2.073 316 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 316 R C 1.947 178.249 176.300 0.004 0.000 1.120 316 R CA 0.817 56.920 56.100 0.005 0.000 0.967 316 R CB -0.086 30.233 30.300 0.032 0.000 0.862 316 R HN 0.076 nan 8.270 nan 0.000 0.436 317 L N 1.137 122.340 121.223 -0.034 0.000 2.046 317 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 317 L C 2.438 179.317 176.870 0.015 0.000 1.077 317 L CA 1.256 56.093 54.840 -0.006 0.000 0.747 317 L CB -1.137 40.911 42.059 -0.018 0.000 0.896 317 L HN 0.244 nan 8.230 nan 0.000 0.432 318 L N -1.229 119.966 121.223 -0.047 0.000 2.042 318 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 318 L C 2.529 179.491 176.870 0.153 0.000 1.076 318 L CA 1.749 56.607 54.840 0.030 0.000 0.749 318 L CB -1.474 40.569 42.059 -0.027 0.000 0.893 318 L HN 0.287 nan 8.230 nan 0.000 0.432 319 Y N -1.290 119.055 120.300 0.075 0.000 2.373 319 Y HA -0.155 4.395 4.550 -0.000 0.000 0.293 319 Y C 2.451 178.438 175.900 0.144 0.000 1.129 319 Y CA 0.019 58.166 58.100 0.078 0.000 1.226 319 Y CB 0.003 38.443 38.460 -0.033 0.000 1.000 319 Y HN 0.099 nan 8.280 nan 0.000 0.549 320 L N -1.341 120.023 121.223 0.237 0.000 2.240 320 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 320 L C 1.813 178.778 176.870 0.158 0.000 1.106 320 L CA 0.461 55.398 54.840 0.162 0.000 0.793 320 L CB -0.163 41.954 42.059 0.097 0.000 0.927 320 L HN 0.109 nan 8.230 nan 0.000 0.446 321 V N -1.545 118.476 119.914 0.179 0.000 2.922 321 V HA 0.077 4.197 4.120 -0.000 0.000 0.242 321 V C 0.702 176.937 176.094 0.235 0.000 1.094 321 V CA 0.241 62.633 62.300 0.154 0.000 1.106 321 V CB 1.401 33.288 31.823 0.106 0.000 0.799 321 V HN -0.056 nan 8.190 nan 0.000 0.474 322 V N 1.669 121.787 119.914 0.341 0.000 2.364 322 V HA 0.264 4.384 4.120 -0.000 0.000 0.272 322 V C 0.646 177.075 176.094 0.557 0.000 1.036 322 V CA -0.219 62.326 62.300 0.408 0.000 0.880 322 V CB 1.188 33.235 31.823 0.373 0.000 0.991 322 V HN 0.390 nan 8.190 nan 0.000 0.460 323 D N 3.056 123.738 120.400 0.470 0.000 2.197 323 D HA 0.069 4.709 4.640 -0.000 0.000 0.212 323 D C 0.349 177.073 176.300 0.707 0.000 0.963 323 D CA 1.226 55.542 54.000 0.527 0.000 0.864 323 D CB 0.814 41.837 40.800 0.371 0.000 1.009 323 D HN 0.373 nan 8.370 nan 0.000 0.479 324 V N 1.257 121.514 119.914 0.571 0.000 2.709 324 V HA 0.356 4.476 4.120 -0.000 0.000 0.308 324 V C -0.321 176.059 176.094 0.476 0.000 1.062 324 V CA -0.802 61.853 62.300 0.592 0.000 0.901 324 V CB 2.879 34.941 31.823 0.397 0.000 1.003 324 V HN -0.231 nan 8.190 nan 0.000 0.425 325 V N 4.739 124.976 119.914 0.539 0.000 2.407 325 V HA 0.465 4.585 4.120 -0.000 0.000 0.291 325 V C -0.371 175.885 176.094 0.271 0.000 1.018 325 V CA -0.605 61.855 62.300 0.267 0.000 0.842 325 V CB 1.910 33.782 31.823 0.082 0.000 0.996 325 V HN 0.629 nan 8.190 nan 0.000 0.426 326 V N 4.077 124.096 119.914 0.175 0.000 2.350 326 V HA 0.386 4.506 4.120 -0.000 0.000 0.276 326 V C -0.298 175.862 176.094 0.112 0.000 1.028 326 V CA -0.662 61.725 62.300 0.146 0.000 0.860 326 V CB 1.105 32.995 31.823 0.111 0.000 0.990 326 V HN 0.930 nan 8.190 nan 0.000 0.453 327 H N 4.037 123.116 119.070 0.015 0.000 2.488 327 H HA 0.655 5.211 4.556 -0.000 0.000 0.322 327 H C -0.794 174.508 175.328 -0.044 0.000 1.078 327 H CA -0.368 55.670 56.048 -0.016 0.000 1.260 327 H CB 1.575 31.334 29.762 -0.006 0.000 1.425 327 H HN 0.460 nan 8.280 nan 0.000 0.471 328 V N 6.429 125.985 119.914 -0.597 0.000 2.472 328 V HA 0.208 4.328 4.120 -0.000 0.000 0.290 328 V C -0.042 175.662 176.094 -0.649 0.000 1.037 328 V CA -0.711 61.291 62.300 -0.498 0.000 0.908 328 V CB 1.165 32.817 31.823 -0.286 0.000 0.985 328 V HN 0.850 nan 8.190 nan 0.000 0.454 329 H N 3.623 122.322 119.070 -0.618 0.000 2.572 329 H HA 0.420 4.976 4.556 -0.000 0.000 0.359 329 H C -0.851 174.269 175.328 -0.346 0.000 1.134 329 H CA -0.927 54.845 56.048 -0.461 0.000 1.187 329 H CB 1.832 31.369 29.762 -0.375 0.000 1.597 329 H HN 0.609 nan 8.280 nan 0.000 0.524 330 N N 2.241 120.430 118.700 -0.851 0.000 2.402 330 N HA 0.127 4.867 4.740 -0.000 0.000 0.252 330 N C 0.152 175.115 175.510 -0.912 0.000 1.118 330 N CA 0.061 52.723 53.050 -0.646 0.000 0.945 330 N CB 0.894 39.185 38.487 -0.327 0.000 1.147 330 N HN 0.722 nan 8.380 nan 0.000 0.495 331 G N 1.745 110.341 108.800 -0.340 0.000 3.008 331 G HA2 0.180 4.140 3.960 -0.000 0.000 0.272 331 G HA3 0.180 4.140 3.960 -0.000 0.000 0.272 331 G C 0.867 175.757 174.900 -0.017 0.000 0.764 331 G CA -0.347 44.745 45.100 -0.013 0.000 2.029 331 G HN 0.447 nan 8.290 nan 0.000 0.587 332 V N 0.741 120.630 119.914 -0.042 0.000 3.263 332 V HA 0.018 4.138 4.120 -0.000 0.000 0.248 332 V C 2.713 178.831 176.094 0.040 0.000 1.145 332 V CA 2.044 64.344 62.300 -0.001 0.000 1.107 332 V CB -1.106 30.707 31.823 -0.016 0.000 0.797 332 V HN 0.782 nan 8.190 nan 0.000 0.467 333 H N -0.243 118.878 119.070 0.084 0.000 2.267 333 H HA -0.281 4.275 4.556 -0.000 0.000 0.297 333 H C 1.962 177.337 175.328 0.078 0.000 1.080 333 H CA 2.458 58.563 56.048 0.095 0.000 1.278 333 H CB -0.583 29.264 29.762 0.142 0.000 1.365 333 H HN 0.529 nan 8.280 nan 0.000 0.489 334 D N -1.509 118.952 120.400 0.102 0.000 2.348 334 D HA 0.238 4.878 4.640 -0.000 0.000 0.211 334 D C 1.639 177.963 176.300 0.039 0.000 0.998 334 D CA 1.317 55.356 54.000 0.065 0.000 0.873 334 D CB -0.072 40.770 40.800 0.069 0.000 0.925 334 D HN 0.874 nan 8.370 nan 0.000 0.524 335 G N -0.442 108.383 108.800 0.042 0.000 2.142 335 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.225 335 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.225 335 G C 1.064 175.968 174.900 0.007 0.000 1.015 335 G CA 0.691 45.803 45.100 0.020 0.000 0.716 335 G HN 0.331 nan 8.290 nan 0.000 0.508 336 T N -0.157 114.403 114.554 0.010 0.000 3.014 336 T HA 0.432 4.782 4.350 -0.000 0.000 0.263 336 T C 2.030 176.730 174.700 -0.000 0.000 1.078 336 T CA 1.565 63.639 62.100 -0.043 0.000 1.135 336 T CB 0.008 68.782 68.868 -0.157 0.000 0.895 336 T HN 2.234 nan 8.240 nan 0.000 0.480 337 G N 1.424 110.249 108.800 0.042 0.000 2.681 337 G HA2 0.094 4.054 3.960 -0.000 0.000 0.220 337 G HA3 0.094 4.054 3.960 -0.000 0.000 0.220 337 G C -0.079 174.885 174.900 0.108 0.000 1.353 337 G CA -0.502 44.623 45.100 0.041 0.000 0.872 337 G HN 0.731 nan 8.290 nan 0.000 0.557 338 R N 1.196 121.718 120.500 0.038 0.000 2.402 338 R HA 0.555 4.895 4.340 -0.000 0.000 0.331 338 R C 0.842 177.186 176.300 0.074 0.000 1.040 338 R CA 1.355 57.453 56.100 -0.004 0.000 0.980 338 R CB -0.837 29.444 30.300 -0.032 0.000 0.967 338 R HN 2.010 nan 8.270 nan 0.000 0.440 339 H N -0.185 118.850 119.070 -0.059 0.000 2.990 339 H HA 0.544 5.100 4.556 -0.000 0.000 0.343 339 H C -1.243 174.063 175.328 -0.037 0.000 1.270 339 H CA -1.315 54.714 56.048 -0.031 0.000 1.118 339 H CB 1.395 31.154 29.762 -0.005 0.000 1.861 339 H HN 0.385 nan 8.280 nan 0.000 0.544 340 I N 1.737 122.297 120.570 -0.016 0.000 2.331 340 I HA 0.095 4.265 4.170 -0.000 0.000 0.292 340 I C 0.767 176.893 176.117 0.015 0.000 0.998 340 I CA -0.332 60.915 61.300 -0.087 0.000 1.267 340 I CB 1.831 39.781 38.000 -0.084 0.000 1.386 340 I HN 0.561 nan 8.210 nan 0.000 0.476 341 S N 3.616 119.320 115.700 0.007 0.000 2.371 341 S HA 0.025 4.495 4.470 -0.000 0.000 0.221 341 S C 0.495 175.130 174.600 0.059 0.000 1.036 341 S CA 0.581 58.855 58.200 0.124 0.000 0.965 341 S CB 0.113 63.457 63.200 0.239 0.000 0.845 341 S HN 0.736 nan 8.310 nan 0.000 0.475 342 E N 0.156 120.389 120.200 0.056 0.000 2.372 342 E HA 0.468 4.818 4.350 -0.000 0.000 0.279 342 E C -2.101 174.532 176.600 0.054 0.000 0.946 342 E CA -0.409 56.017 56.400 0.043 0.000 0.769 342 E CB 2.018 31.786 29.700 0.113 0.000 1.230 342 E HN -0.066 nan 8.360 nan 0.000 0.442 343 V N 3.789 123.725 119.914 0.038 0.000 2.407 343 V HA 0.356 4.476 4.120 -0.000 0.000 0.291 343 V C -0.905 175.331 176.094 0.236 0.000 1.018 343 V CA -0.634 61.742 62.300 0.128 0.000 0.842 343 V CB 1.103 32.947 31.823 0.034 0.000 0.996 343 V HN 0.685 nan 8.190 nan 0.000 0.426 344 W N 6.973 128.376 121.300 0.173 0.000 2.361 344 W HA 0.658 5.318 4.660 -0.000 0.000 0.309 344 W C -1.427 175.310 176.519 0.363 0.000 1.122 344 W CA -0.533 56.950 57.345 0.231 0.000 1.208 344 W CB 1.049 30.670 29.460 0.269 0.000 1.246 344 W HN 0.585 nan 8.180 nan 0.000 0.490 345 Y N 6.722 126.704 120.300 -0.531 0.000 2.323 345 Y HA 0.260 4.810 4.550 -0.000 0.000 0.322 345 Y C -1.528 173.915 175.900 -0.762 0.000 1.133 345 Y CA -1.379 56.438 58.100 -0.470 0.000 1.093 345 Y CB 1.337 39.848 38.460 0.085 0.000 1.203 345 Y HN 0.416 nan 8.280 nan 0.000 0.427 346 D N 8.554 128.185 120.400 -1.281 0.000 2.621 346 D HA 0.354 4.994 4.640 -0.000 0.000 0.274 346 D C -2.195 173.713 176.300 -0.654 0.000 1.215 346 D CA -1.889 51.546 54.000 -0.941 0.000 0.810 346 D CB 1.386 41.660 40.800 -0.877 0.000 1.248 346 D HN 0.319 nan 8.370 nan 0.000 0.517 347 P HA -0.068 nan 4.420 nan 0.000 0.223 347 P C 1.087 178.245 177.300 -0.236 0.000 1.151 347 P CA 0.450 63.312 63.100 -0.397 0.000 0.787 347 P CB 0.558 32.021 31.700 -0.394 0.000 0.788 348 N N -0.504 118.040 118.700 -0.261 0.000 2.309 348 N HA -0.058 4.682 4.740 -0.000 0.000 0.182 348 N C 1.474 176.895 175.510 -0.148 0.000 1.018 348 N CA 1.395 54.341 53.050 -0.174 0.000 0.876 348 N CB -0.270 38.115 38.487 -0.169 0.000 0.972 348 N HN 0.190 nan 8.380 nan 0.000 0.434 349 T N 0.535 114.979 114.554 -0.184 0.000 2.976 349 T HA 0.008 4.358 4.350 -0.000 0.000 0.257 349 T C 1.854 176.500 174.700 -0.090 0.000 1.051 349 T CA 0.396 62.402 62.100 -0.157 0.000 1.141 349 T CB 0.357 69.075 68.868 -0.250 0.000 0.881 349 T HN 0.206 nan 8.240 nan 0.000 0.461 350 K N 1.109 121.471 120.400 -0.064 0.000 2.059 350 K HA -0.240 4.080 4.320 -0.000 0.000 0.212 350 K C 2.439 179.037 176.600 -0.004 0.000 1.050 350 K CA 1.533 57.830 56.287 0.016 0.000 0.927 350 K CB -0.018 32.502 32.500 0.033 0.000 0.714 350 K HN -0.004 nan 8.250 nan 0.000 0.447 351 R N 0.261 120.738 120.500 -0.039 0.000 2.082 351 R HA -0.080 4.260 4.340 -0.000 0.000 0.228 351 R C 2.126 178.412 176.300 -0.023 0.000 1.140 351 R CA 1.968 58.049 56.100 -0.030 0.000 0.920 351 R CB -0.982 29.290 30.300 -0.047 0.000 0.828 351 R HN 0.337 nan 8.270 nan 0.000 0.430 352 A N 0.661 123.459 122.820 -0.037 0.000 1.881 352 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 352 A C 2.067 179.644 177.584 -0.012 0.000 1.215 352 A CA 2.039 54.060 52.037 -0.028 0.000 0.648 352 A CB -1.110 17.866 19.000 -0.041 0.000 0.832 352 A HN 0.313 nan 8.150 nan 0.000 0.455 353 L N 0.685 121.905 121.223 -0.007 0.000 1.997 353 L HA -0.233 4.107 4.340 -0.000 0.000 0.216 353 L C 3.032 179.915 176.870 0.021 0.000 1.074 353 L CA 2.764 57.614 54.840 0.017 0.000 0.763 353 L CB -1.125 40.959 42.059 0.042 0.000 0.890 353 L HN 0.657 nan 8.230 nan 0.000 0.434 354 S N -2.179 113.534 115.700 0.021 0.000 2.507 354 S HA -0.101 4.369 4.470 -0.000 0.000 0.235 354 S C 1.673 176.281 174.600 0.012 0.000 0.988 354 S CA 0.685 58.897 58.200 0.021 0.000 0.944 354 S CB -0.310 62.904 63.200 0.023 0.000 0.762 354 S HN 0.269 nan 8.310 nan 0.000 0.526 355 L N 0.495 121.721 121.223 0.006 0.000 2.664 355 L HA 0.433 4.773 4.340 -0.000 0.000 0.233 355 L C 1.059 177.931 176.870 0.003 0.000 1.113 355 L CA 0.226 55.068 54.840 0.003 0.000 0.896 355 L CB -0.134 41.924 42.059 -0.003 0.000 1.163 355 L HN 0.356 nan 8.230 nan 0.000 0.497 356 Q N 0.000 119.803 119.800 0.006 0.000 2.315 356 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 356 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 356 Q CB 0.000 28.744 28.738 0.009 0.000 1.108 356 Q HN 0.000 nan 8.270 nan 0.000 0.481