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 2pth_1_A DATA FIRST_RESID 1 DATA SEQUENCE TIKLIVGLAN PGAEYAATRH NAGAWFVDLL AERLRAPLRE EAKFFGYTSR DATA SEQUENCE VTLGGEDVRL LVPTTFMNLS GKAVAAMASF FRINPDEILV AHDELDLPPG DATA SEQUENCE VAKFKLGGGH GGHNGLKDII SKLGNNPNFH RLRIGIGHPG DKNKVVGFVL DATA SEQUENCE GKPPVSEQKL IDEAIDEAAR CTEMWFTDGL TKATNRLHAF KAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.590 174.700 -0.183 0.000 1.109 1 T CA 0.000 62.033 62.100 -0.111 0.000 1.349 1 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 2 I N 3.337 123.689 120.570 -0.362 0.000 2.336 2 I HA 0.447 4.617 4.170 0.000 0.000 0.292 2 I C 0.979 177.090 176.117 -0.010 0.000 0.991 2 I CA -0.216 60.908 61.300 -0.293 0.000 1.227 2 I CB 1.601 39.194 38.000 -0.679 0.000 1.366 2 I HN 0.762 nan 8.210 nan 0.000 0.466 3 K N 4.314 124.700 120.400 -0.024 0.000 2.370 3 K HA 0.245 4.565 4.320 0.000 0.000 0.194 3 K C -0.331 176.232 176.600 -0.061 0.000 1.070 3 K CA 0.106 56.377 56.287 -0.028 0.000 0.998 3 K CB 0.811 33.298 32.500 -0.021 0.000 0.911 3 K HN 0.323 nan 8.250 nan 0.000 0.533 4 L N 1.050 122.249 121.223 -0.040 0.000 2.464 4 L HA 0.478 4.818 4.340 0.000 0.000 0.266 4 L C -1.717 175.150 176.870 -0.004 0.000 0.965 4 L CA -0.580 54.233 54.840 -0.045 0.000 0.833 4 L CB 1.717 43.753 42.059 -0.039 0.000 1.296 4 L HN -0.072 nan 8.230 nan 0.000 0.405 5 I N 5.486 126.064 120.570 0.012 0.000 2.389 5 I HA 0.535 4.705 4.170 0.000 0.000 0.288 5 I C -0.849 175.315 176.117 0.078 0.000 0.999 5 I CA -0.890 60.459 61.300 0.081 0.000 1.129 5 I CB 1.942 40.021 38.000 0.132 0.000 1.288 5 I HN 0.268 nan 8.210 nan 0.000 0.444 6 V N 4.662 124.633 119.914 0.096 0.000 2.513 6 V HA 0.671 4.791 4.120 0.000 0.000 0.299 6 V C 0.411 176.574 176.094 0.116 0.000 1.035 6 V CA -0.553 61.792 62.300 0.075 0.000 0.889 6 V CB 1.759 33.593 31.823 0.019 0.000 0.988 6 V HN 0.888 nan 8.190 nan 0.000 0.440 7 G N 4.473 113.338 108.800 0.107 0.000 2.533 7 G HA2 0.624 4.584 3.960 0.000 0.000 0.310 7 G HA3 0.624 4.584 3.960 0.000 0.000 0.310 7 G C -0.707 174.222 174.900 0.048 0.000 1.266 7 G CA -0.586 44.580 45.100 0.110 0.000 0.967 7 G HN 0.605 nan 8.290 nan 0.000 0.493 8 L N 1.481 122.712 121.223 0.014 0.000 2.426 8 L HA 0.593 4.933 4.340 0.000 0.000 0.271 8 L C 0.711 177.533 176.870 -0.080 0.000 1.169 8 L CA 0.049 54.872 54.840 -0.029 0.000 0.836 8 L CB 1.109 43.148 42.059 -0.033 0.000 1.112 8 L HN 0.674 nan 8.230 nan 0.000 0.465 9 A N 3.136 125.898 122.820 -0.096 0.000 2.515 9 A HA 0.529 4.849 4.320 0.000 0.000 0.292 9 A C -1.611 175.864 177.584 -0.181 0.000 1.065 9 A CA -0.807 51.155 52.037 -0.126 0.000 0.641 9 A CB 1.293 20.261 19.000 -0.055 0.000 1.306 9 A HN 0.615 nan 8.150 nan 0.000 0.441 10 N N 1.106 119.657 118.700 -0.248 0.000 2.361 10 N HA 0.675 5.415 4.740 0.000 0.000 0.302 10 N C -2.847 172.455 175.510 -0.348 0.000 1.074 10 N CA -1.096 51.636 53.050 -0.531 0.000 0.850 10 N CB 2.140 40.048 38.487 -0.966 0.000 1.228 10 N HN 0.531 nan 8.380 nan 0.000 0.491 11 P HA 0.358 nan 4.420 nan 0.000 0.279 11 P C 0.009 177.333 177.300 0.040 0.000 1.252 11 P CA 0.117 63.132 63.100 -0.143 0.000 0.811 11 P CB 0.904 32.495 31.700 -0.182 0.000 1.035 12 G N 0.301 109.178 108.800 0.129 0.000 2.675 12 G HA2 0.070 4.030 3.960 0.000 0.000 0.686 12 G HA3 0.070 4.030 3.960 0.000 0.000 0.686 12 G C 0.732 175.710 174.900 0.130 0.000 1.215 12 G CA -0.211 44.975 45.100 0.143 0.000 0.777 12 G HN 0.505 nan 8.290 nan 0.000 0.638 13 A N 0.043 122.911 122.820 0.080 0.000 2.024 13 A HA 0.004 4.325 4.320 0.000 0.000 0.220 13 A C 2.051 179.639 177.584 0.007 0.000 1.164 13 A CA 2.396 54.462 52.037 0.049 0.000 0.643 13 A CB -0.367 18.650 19.000 0.030 0.000 0.806 13 A HN 1.162 nan 8.150 nan 0.000 0.451 14 E N -1.475 118.687 120.200 -0.063 0.000 2.160 14 E HA -0.223 4.127 4.350 0.000 0.000 0.195 14 E C 0.905 177.308 176.600 -0.329 0.000 0.991 14 E CA 1.516 57.765 56.400 -0.252 0.000 0.810 14 E CB -0.145 29.296 29.700 -0.431 0.000 0.742 14 E HN 0.809 nan 8.360 nan 0.000 0.466 15 Y N -1.434 118.894 120.300 0.047 0.000 2.481 15 Y HA 0.399 4.949 4.550 0.000 0.000 0.247 15 Y C 1.774 177.730 175.900 0.095 0.000 1.151 15 Y CA 0.149 58.282 58.100 0.055 0.000 1.238 15 Y CB 0.209 38.677 38.460 0.013 0.000 1.179 15 Y HN 0.088 nan 8.280 nan 0.000 0.524 16 A N 0.805 123.759 122.820 0.224 0.000 1.948 16 A HA -0.167 4.153 4.320 0.000 0.000 0.220 16 A C 2.166 179.967 177.584 0.361 0.000 1.177 16 A CA 2.151 54.334 52.037 0.243 0.000 0.636 16 A CB -0.779 18.310 19.000 0.149 0.000 0.815 16 A HN 0.359 nan 8.150 nan 0.000 0.449 17 A N -0.697 122.288 122.820 0.275 0.000 2.387 17 A HA 0.412 4.732 4.320 0.000 0.000 0.234 17 A C 1.125 178.967 177.584 0.430 0.000 1.253 17 A CA 0.738 52.960 52.037 0.309 0.000 0.894 17 A CB -0.796 18.262 19.000 0.097 0.000 0.963 17 A HN 0.604 nan 8.150 nan 0.000 0.508 18 T N -3.321 111.448 114.554 0.358 0.000 2.882 18 T HA 0.336 4.686 4.350 0.000 0.000 0.287 18 T C 0.988 175.789 174.700 0.168 0.000 1.014 18 T CA -0.504 61.739 62.100 0.238 0.000 1.049 18 T CB 0.950 69.931 68.868 0.190 0.000 1.001 18 T HN 0.340 nan 8.240 nan 0.000 0.525 19 R N -0.259 120.267 120.500 0.043 0.000 2.105 19 R HA -0.135 4.205 4.340 0.000 0.000 0.239 19 R C 2.028 178.247 176.300 -0.135 0.000 1.135 19 R CA 1.391 57.434 56.100 -0.095 0.000 0.967 19 R CB -0.595 29.605 30.300 -0.166 0.000 0.861 19 R HN 0.682 nan 8.270 nan 0.000 0.442 20 H N 0.259 119.239 119.070 -0.150 0.000 2.545 20 H HA 0.001 4.557 4.556 0.000 0.000 0.282 20 H C 0.691 175.905 175.328 -0.191 0.000 1.020 20 H CA 0.849 56.825 56.048 -0.120 0.000 1.243 20 H CB -0.069 29.645 29.762 -0.079 0.000 1.377 20 H HN 0.075 nan 8.280 nan 0.000 0.581 21 N N -0.692 117.842 118.700 -0.277 0.000 2.268 21 N HA 0.141 4.881 4.740 0.000 0.000 0.204 21 N C 1.507 176.408 175.510 -1.015 0.000 1.124 21 N CA 0.569 53.350 53.050 -0.447 0.000 0.838 21 N CB 0.232 38.591 38.487 -0.213 0.000 0.994 21 N HN 0.290 nan 8.380 nan 0.000 0.489 22 A N 0.219 122.398 122.820 -1.068 0.000 1.948 22 A HA -0.101 4.219 4.320 0.000 0.000 0.220 22 A C 2.282 179.627 177.584 -0.399 0.000 1.177 22 A CA 1.973 53.383 52.037 -1.044 0.000 0.636 22 A CB -1.103 17.587 19.000 -0.517 0.000 0.815 22 A HN 0.341 nan 8.150 nan 0.000 0.449 23 G N -0.641 108.021 108.800 -0.231 0.000 2.440 23 G HA2 -0.016 3.944 3.960 0.000 0.000 0.218 23 G HA3 -0.016 3.944 3.960 0.000 0.000 0.218 23 G C 1.734 176.675 174.900 0.068 0.000 1.154 23 G CA 1.458 46.539 45.100 -0.031 0.000 0.767 23 G HN 0.853 nan 8.290 nan 0.000 0.552 24 A N 0.155 122.955 122.820 -0.035 0.000 1.933 24 A HA -0.011 4.309 4.320 0.000 0.000 0.218 24 A C 2.173 179.874 177.584 0.194 0.000 1.175 24 A CA 1.527 53.600 52.037 0.059 0.000 0.628 24 A CB -0.595 18.422 19.000 0.029 0.000 0.814 24 A HN 0.460 nan 8.150 nan 0.000 0.444 25 W N -0.897 120.454 121.300 0.085 0.000 2.338 25 W HA -0.146 4.514 4.660 0.000 0.000 0.304 25 W C 2.044 178.620 176.519 0.096 0.000 1.212 25 W CA 0.585 57.971 57.345 0.068 0.000 1.264 25 W CB -1.618 27.887 29.460 0.074 0.000 1.142 25 W HN 0.476 nan 8.180 nan 0.000 0.512 26 F N 0.830 120.905 119.950 0.209 0.000 2.075 26 F HA -0.212 4.315 4.527 0.000 0.000 0.297 26 F C 2.181 178.033 175.800 0.088 0.000 1.113 26 F CA 1.944 60.018 58.000 0.124 0.000 1.218 26 F CB -0.835 38.215 39.000 0.084 0.000 0.984 26 F HN -0.313 nan 8.300 nan 0.000 0.472 27 V N 0.583 120.516 119.914 0.030 0.000 2.407 27 V HA -0.287 3.833 4.120 0.000 0.000 0.248 27 V C 2.116 178.139 176.094 -0.119 0.000 1.055 27 V CA 2.157 64.391 62.300 -0.110 0.000 1.049 27 V CB -0.764 31.082 31.823 0.037 0.000 0.662 27 V HN 0.304 nan 8.190 nan 0.000 0.455 28 D N -0.172 120.211 120.400 -0.029 0.000 2.117 28 D HA -0.153 4.487 4.640 0.000 0.000 0.197 28 D C 1.975 178.230 176.300 -0.076 0.000 0.987 28 D CA 1.153 55.129 54.000 -0.040 0.000 0.829 28 D CB -0.255 40.556 40.800 0.018 0.000 0.961 28 D HN 0.344 nan 8.370 nan 0.000 0.460 29 L N 0.687 121.861 121.223 -0.082 0.000 2.012 29 L HA -0.134 4.206 4.340 0.000 0.000 0.210 29 L C 2.243 179.017 176.870 -0.159 0.000 1.073 29 L CA 1.403 56.181 54.840 -0.103 0.000 0.748 29 L CB -0.569 41.444 42.059 -0.077 0.000 0.891 29 L HN 0.032 nan 8.230 nan 0.000 0.431 30 L N -0.786 120.277 121.223 -0.268 0.000 2.012 30 L HA -0.224 4.116 4.340 0.000 0.000 0.210 30 L C 2.672 179.448 176.870 -0.156 0.000 1.073 30 L CA 1.355 56.047 54.840 -0.246 0.000 0.748 30 L CB -0.985 40.870 42.059 -0.339 0.000 0.891 30 L HN 0.401 nan 8.230 nan 0.000 0.431 31 A N -0.690 122.047 122.820 -0.139 0.000 1.902 31 A HA -0.233 4.087 4.320 0.000 0.000 0.217 31 A C 2.312 179.845 177.584 -0.085 0.000 1.181 31 A CA 1.645 53.621 52.037 -0.102 0.000 0.623 31 A CB -0.495 18.452 19.000 -0.090 0.000 0.818 31 A HN 0.417 nan 8.150 nan 0.000 0.443 32 E N 0.173 120.323 120.200 -0.082 0.000 2.031 32 E HA -0.206 4.144 4.350 0.000 0.000 0.193 32 E C 2.242 178.805 176.600 -0.061 0.000 0.994 32 E CA 1.175 57.535 56.400 -0.066 0.000 0.800 32 E CB -0.227 29.436 29.700 -0.062 0.000 0.752 32 E HN 0.595 nan 8.360 nan 0.000 0.447 33 R N -0.161 120.299 120.500 -0.068 0.000 2.152 33 R HA -0.062 4.278 4.340 0.000 0.000 0.232 33 R C 2.359 178.625 176.300 -0.057 0.000 1.117 33 R CA 0.866 56.931 56.100 -0.058 0.000 0.981 33 R CB -0.120 30.145 30.300 -0.059 0.000 0.870 33 R HN 0.238 nan 8.270 nan 0.000 0.451 34 L N 0.102 121.284 121.223 -0.068 0.000 2.592 34 L HA 0.148 4.488 4.340 0.000 0.000 0.227 34 L C 0.115 176.952 176.870 -0.057 0.000 1.127 34 L CA -0.163 54.638 54.840 -0.066 0.000 0.884 34 L CB 0.244 42.254 42.059 -0.081 0.000 1.065 34 L HN 0.043 nan 8.230 nan 0.000 0.457 35 R N -0.271 120.198 120.500 -0.053 0.000 3.525 35 R HA -0.164 4.176 4.340 0.000 0.000 0.276 35 R C 0.056 176.329 176.300 -0.045 0.000 1.116 35 R CA 0.837 56.910 56.100 -0.045 0.000 0.745 35 R CB -2.610 27.668 30.300 -0.037 0.000 1.185 35 R HN 0.319 nan 8.270 nan 0.000 0.454 36 A N 0.602 123.391 122.820 -0.052 0.000 2.786 36 A HA 0.559 4.879 4.320 0.000 0.000 0.346 36 A C -2.088 175.468 177.584 -0.046 0.000 1.265 36 A CA -1.434 50.574 52.037 -0.049 0.000 0.858 36 A CB 0.737 19.701 19.000 -0.061 0.000 1.118 36 A HN -0.093 nan 8.150 nan 0.000 0.482 37 P HA 0.103 nan 4.420 nan 0.000 0.265 37 P C -0.454 176.836 177.300 -0.016 0.000 1.187 37 P CA 0.343 63.424 63.100 -0.031 0.000 0.766 37 P CB 0.458 32.146 31.700 -0.019 0.000 0.820 38 L N 3.518 124.727 121.223 -0.025 0.000 2.326 38 L HA 0.469 4.809 4.340 0.000 0.000 0.278 38 L C 0.962 177.893 176.870 0.103 0.000 1.092 38 L CA -0.208 54.645 54.840 0.022 0.000 0.810 38 L CB 0.675 42.707 42.059 -0.045 0.000 1.153 38 L HN 0.354 nan 8.230 nan 0.000 0.439 39 R N 2.361 122.964 120.500 0.172 0.000 2.575 39 R HA 0.269 4.609 4.340 0.000 0.000 0.293 39 R C -0.755 175.672 176.300 0.211 0.000 0.983 39 R CA -0.699 55.516 56.100 0.191 0.000 0.887 39 R CB 1.743 32.101 30.300 0.097 0.000 1.184 39 R HN 0.626 nan 8.270 nan 0.000 0.445 40 E N 2.732 123.030 120.200 0.162 0.000 2.324 40 E HA 0.010 4.360 4.350 0.000 0.000 0.271 40 E C -1.004 175.566 176.600 -0.050 0.000 1.028 40 E CA 0.202 56.558 56.400 -0.074 0.000 0.890 40 E CB 0.792 30.313 29.700 -0.299 0.000 1.004 40 E HN 0.449 nan 8.360 nan 0.000 0.431 41 E N 3.374 123.544 120.200 -0.050 0.000 2.155 41 E HA 0.226 4.576 4.350 0.000 0.000 0.264 41 E C 0.218 176.676 176.600 -0.236 0.000 0.886 41 E CA -0.397 55.944 56.400 -0.098 0.000 0.752 41 E CB 1.701 31.410 29.700 0.016 0.000 1.133 41 E HN 0.711 nan 8.360 nan 0.000 0.414 42 A N 4.149 126.797 122.820 -0.287 0.000 1.903 42 A HA -0.283 4.037 4.320 0.000 0.000 0.219 42 A C 1.995 179.147 177.584 -0.719 0.000 1.191 42 A CA 1.908 53.716 52.037 -0.382 0.000 0.638 42 A CB -0.285 18.548 19.000 -0.279 0.000 0.823 42 A HN 0.601 nan 8.150 nan 0.000 0.451 43 K N -1.801 118.148 120.400 -0.751 0.000 2.160 43 K HA -0.167 4.153 4.320 0.000 0.000 0.206 43 K C 0.623 176.545 176.600 -1.129 0.000 1.047 43 K CA 1.736 57.422 56.287 -1.001 0.000 0.930 43 K CB -0.211 31.591 32.500 -1.162 0.000 0.720 43 K HN 0.473 nan 8.250 nan 0.000 0.450 44 F N -0.649 118.992 119.950 -0.516 0.000 2.678 44 F HA 0.256 4.783 4.527 0.000 0.000 0.305 44 F C -0.390 175.337 175.800 -0.122 0.000 1.090 44 F CA -0.776 57.066 58.000 -0.263 0.000 1.272 44 F CB -0.018 38.925 39.000 -0.093 0.000 1.060 44 F HN -0.140 nan 8.300 nan 0.000 0.576 45 F N 0.338 120.317 119.950 0.048 0.000 3.067 45 F HA -0.031 4.496 4.527 0.000 0.000 0.279 45 F C 0.817 176.611 175.800 -0.009 0.000 0.945 45 F CA 0.419 58.423 58.000 0.005 0.000 0.948 45 F CB -1.729 37.282 39.000 0.019 0.000 0.898 45 F HN 0.205 nan 8.300 nan 0.000 0.746 46 G N -2.134 106.691 108.800 0.043 0.000 2.322 46 G HA2 0.447 4.407 3.960 0.000 0.000 0.295 46 G HA3 0.447 4.407 3.960 0.000 0.000 0.295 46 G C -1.488 173.377 174.900 -0.058 0.000 1.369 46 G CA -1.195 43.886 45.100 -0.032 0.000 0.821 46 G HN -0.024 nan 8.290 nan 0.000 0.536 47 Y N 0.928 121.265 120.300 0.063 0.000 2.359 47 Y HA 0.528 5.078 4.550 0.000 0.000 0.330 47 Y C 1.361 177.286 175.900 0.041 0.000 1.143 47 Y CA 0.532 58.660 58.100 0.046 0.000 1.318 47 Y CB 1.514 39.992 38.460 0.031 0.000 1.234 47 Y HN 0.668 nan 8.280 nan 0.000 0.522 48 T N -0.979 113.692 114.554 0.195 0.000 2.901 48 T HA 0.818 5.168 4.350 0.000 0.000 0.293 48 T C -0.611 174.122 174.700 0.055 0.000 1.084 48 T CA -0.883 61.273 62.100 0.094 0.000 1.008 48 T CB 2.066 70.982 68.868 0.079 0.000 1.170 48 T HN 0.558 nan 8.240 nan 0.000 0.509 49 S N -0.374 115.320 115.700 -0.010 0.000 2.587 49 S HA 0.659 5.129 4.470 0.000 0.000 0.269 49 S C -1.876 172.672 174.600 -0.086 0.000 1.154 49 S CA -0.964 57.217 58.200 -0.033 0.000 0.824 49 S CB 1.780 64.959 63.200 -0.034 0.000 1.118 49 S HN 0.999 nan 8.310 nan 0.000 0.462 50 R N 1.928 122.375 120.500 -0.089 0.000 2.513 50 R HA 0.736 5.076 4.340 0.000 0.000 0.301 50 R C -1.163 175.069 176.300 -0.113 0.000 0.968 50 R CA -0.523 55.502 56.100 -0.125 0.000 0.872 50 R CB 1.357 31.586 30.300 -0.117 0.000 1.177 50 R HN 0.639 nan 8.270 nan 0.000 0.444 51 V N -0.349 119.482 119.914 -0.138 0.000 3.160 51 V HA 0.667 4.787 4.120 0.000 0.000 0.310 51 V C -0.678 175.312 176.094 -0.173 0.000 1.181 51 V CA -0.752 61.466 62.300 -0.138 0.000 1.047 51 V CB 2.183 33.923 31.823 -0.137 0.000 1.068 51 V HN 0.656 nan 8.190 nan 0.000 0.441 52 T N 3.406 117.859 114.554 -0.168 0.000 2.770 52 T HA 0.723 5.073 4.350 0.000 0.000 0.283 52 T C -0.973 173.584 174.700 -0.239 0.000 0.988 52 T CA -0.023 61.958 62.100 -0.198 0.000 0.957 52 T CB 0.897 69.680 68.868 -0.141 0.000 0.930 52 T HN 0.690 nan 8.240 nan 0.000 0.443 53 L N 3.045 124.039 121.223 -0.381 0.000 2.376 53 L HA 0.648 4.988 4.340 0.000 0.000 0.275 53 L C 0.842 177.410 176.870 -0.502 0.000 0.987 53 L CA 0.448 55.032 54.840 -0.427 0.000 0.828 53 L CB 1.087 42.815 42.059 -0.551 0.000 1.249 53 L HN 0.868 nan 8.230 nan 0.000 0.409 54 G N 3.188 111.859 108.800 -0.215 0.000 2.258 54 G HA2 -0.052 3.908 3.960 0.000 0.000 0.274 54 G HA3 -0.052 3.908 3.960 0.000 0.000 0.274 54 G C 1.030 175.867 174.900 -0.105 0.000 1.021 54 G CA 0.838 45.886 45.100 -0.086 0.000 0.798 54 G HN 1.952 nan 8.290 nan 0.000 0.507 55 G N -1.924 106.790 108.800 -0.143 0.000 2.205 55 G HA2 -0.239 3.721 3.960 0.000 0.000 0.261 55 G HA3 -0.239 3.721 3.960 0.000 0.000 0.261 55 G C 0.184 174.996 174.900 -0.147 0.000 0.980 55 G CA 0.964 45.997 45.100 -0.111 0.000 0.632 55 G HN 0.940 nan 8.290 nan 0.000 0.533 56 E N 0.733 120.777 120.200 -0.261 0.000 2.248 56 E HA 0.460 4.810 4.350 0.000 0.000 0.272 56 E C -0.694 175.721 176.600 -0.308 0.000 1.008 56 E CA -0.767 55.471 56.400 -0.269 0.000 0.856 56 E CB 1.271 30.789 29.700 -0.303 0.000 1.120 56 E HN 0.209 nan 8.360 nan 0.000 0.397 57 D N 1.179 121.456 120.400 -0.204 0.000 2.325 57 D HA 0.241 4.881 4.640 0.000 0.000 0.251 57 D C -1.162 175.014 176.300 -0.207 0.000 1.196 57 D CA -0.201 53.688 54.000 -0.184 0.000 0.866 57 D CB 0.441 41.167 40.800 -0.124 0.000 1.101 57 D HN -0.032 nan 8.370 nan 0.000 0.476 58 V N 4.773 124.547 119.914 -0.234 0.000 2.709 58 V HA 0.503 4.623 4.120 0.000 0.000 0.308 58 V C 0.242 176.217 176.094 -0.197 0.000 1.062 58 V CA -0.971 61.206 62.300 -0.206 0.000 0.901 58 V CB 2.115 33.796 31.823 -0.235 0.000 1.003 58 V HN 0.421 nan 8.190 nan 0.000 0.425 59 R N 3.208 123.586 120.500 -0.203 0.000 2.540 59 R HA 0.786 5.126 4.340 0.000 0.000 0.287 59 R C -1.247 174.968 176.300 -0.143 0.000 0.980 59 R CA -0.664 55.299 56.100 -0.228 0.000 0.966 59 R CB 1.643 31.713 30.300 -0.384 0.000 1.106 59 R HN 0.548 nan 8.270 nan 0.000 0.480 60 L N 3.101 124.256 121.223 -0.114 0.000 2.334 60 L HA 0.621 4.961 4.340 0.000 0.000 0.273 60 L C -1.054 175.799 176.870 -0.028 0.000 1.013 60 L CA -1.158 53.649 54.840 -0.055 0.000 0.816 60 L CB 1.693 43.722 42.059 -0.050 0.000 1.278 60 L HN 0.348 nan 8.230 nan 0.000 0.431 61 L N 3.007 124.237 121.223 0.013 0.000 2.493 61 L HA 0.628 4.968 4.340 0.000 0.000 0.265 61 L C -1.398 175.525 176.870 0.089 0.000 0.954 61 L CA -0.265 54.605 54.840 0.049 0.000 0.844 61 L CB 2.209 44.282 42.059 0.022 0.000 1.302 61 L HN 0.254 nan 8.230 nan 0.000 0.405 62 V N 6.463 126.467 119.914 0.150 0.000 2.380 62 V HA 0.478 4.598 4.120 0.000 0.000 0.286 62 V C -2.228 173.981 176.094 0.191 0.000 1.015 62 V CA -1.454 60.950 62.300 0.173 0.000 0.834 62 V CB 1.568 33.520 31.823 0.215 0.000 1.009 62 V HN 0.684 nan 8.190 nan 0.000 0.428 63 P HA 0.153 nan 4.420 nan 0.000 0.269 63 P C 0.620 177.950 177.300 0.049 0.000 1.209 63 P CA 0.179 63.330 63.100 0.085 0.000 0.776 63 P CB 0.474 32.208 31.700 0.057 0.000 0.876 64 T N -3.829 110.734 114.554 0.015 0.000 3.228 64 T HA 0.079 4.430 4.350 0.000 0.000 0.278 64 T C 0.971 175.692 174.700 0.034 0.000 1.014 64 T CA 0.002 62.077 62.100 -0.041 0.000 0.904 64 T CB -1.038 67.734 68.868 -0.159 0.000 1.110 64 T HN 0.380 nan 8.240 nan 0.000 0.541 65 T N -0.793 113.804 114.554 0.072 0.000 3.067 65 T HA 0.343 4.693 4.350 0.000 0.000 0.261 65 T C 0.300 175.168 174.700 0.279 0.000 1.110 65 T CA -0.255 61.923 62.100 0.131 0.000 1.113 65 T CB -0.730 68.166 68.868 0.047 0.000 0.917 65 T HN 0.383 nan 8.240 nan 0.000 0.499 66 F N -1.250 118.672 119.950 -0.047 0.000 2.183 66 F HA -0.133 4.394 4.527 0.000 0.000 0.318 66 F C 1.064 176.809 175.800 -0.091 0.000 1.293 66 F CA -0.363 57.581 58.000 -0.093 0.000 0.912 66 F CB -0.826 38.121 39.000 -0.089 0.000 4.134 66 F HN 0.031 nan 8.300 nan 0.000 0.138 67 M N 2.174 121.777 119.600 0.005 0.000 2.151 67 M HA -0.246 4.234 4.480 0.000 0.000 0.256 67 M C 1.519 177.821 176.300 0.003 0.000 1.072 67 M CA 2.753 58.032 55.300 -0.035 0.000 1.090 67 M CB -0.593 31.954 32.600 -0.088 0.000 1.294 67 M HN 0.525 nan 8.290 nan 0.000 0.415 68 N N -0.308 118.408 118.700 0.027 0.000 2.609 68 N HA 0.019 4.759 4.740 0.000 0.000 0.190 68 N C 0.672 176.180 175.510 -0.004 0.000 1.157 68 N CA 0.826 53.879 53.050 0.005 0.000 0.918 68 N CB -0.267 38.218 38.487 -0.002 0.000 0.978 68 N HN 0.455 nan 8.380 nan 0.000 0.448 69 L N -0.752 120.476 121.223 0.007 0.000 3.014 69 L HA 0.265 4.605 4.340 0.000 0.000 0.263 69 L C 1.307 178.159 176.870 -0.030 0.000 1.207 69 L CA -0.050 54.777 54.840 -0.022 0.000 1.017 69 L CB 0.329 42.374 42.059 -0.023 0.000 1.360 69 L HN -0.077 nan 8.230 nan 0.000 0.560 70 S N 0.818 116.509 115.700 -0.014 0.000 2.400 70 S HA -0.165 4.306 4.470 0.000 0.000 0.232 70 S C 2.187 176.772 174.600 -0.025 0.000 1.025 70 S CA 1.583 59.775 58.200 -0.014 0.000 0.993 70 S CB -0.311 62.879 63.200 -0.017 0.000 0.808 70 S HN 0.660 nan 8.310 nan 0.000 0.478 71 G N 1.809 110.586 108.800 -0.037 0.000 2.469 71 G HA2 -0.315 3.646 3.960 0.000 0.000 0.220 71 G HA3 -0.315 3.646 3.960 0.000 0.000 0.220 71 G C 1.271 176.155 174.900 -0.028 0.000 1.136 71 G CA 1.289 46.365 45.100 -0.040 0.000 0.759 71 G HN 0.517 nan 8.290 nan 0.000 0.562 72 K N 0.561 120.926 120.400 -0.060 0.000 2.044 72 K HA -0.068 4.252 4.320 0.000 0.000 0.210 72 K C 2.785 179.418 176.600 0.055 0.000 1.049 72 K CA 1.521 57.747 56.287 -0.102 0.000 0.927 72 K CB -0.350 31.959 32.500 -0.318 0.000 0.713 72 K HN 0.238 nan 8.250 nan 0.000 0.443 73 A N 0.514 123.402 122.820 0.113 0.000 1.873 73 A HA -0.083 4.237 4.320 0.000 0.000 0.215 73 A C 2.259 179.953 177.584 0.184 0.000 1.186 73 A CA 1.568 53.769 52.037 0.273 0.000 0.616 73 A CB -0.620 18.511 19.000 0.217 0.000 0.823 73 A HN 0.179 nan 8.150 nan 0.000 0.442 74 V N 0.048 120.008 119.914 0.076 0.000 2.295 74 V HA -0.263 3.857 4.120 0.000 0.000 0.246 74 V C 3.057 179.184 176.094 0.055 0.000 1.049 74 V CA 2.008 64.323 62.300 0.024 0.000 1.024 74 V CB -1.322 30.457 31.823 -0.073 0.000 0.648 74 V HN 0.610 nan 8.190 nan 0.000 0.447 75 A N -0.005 122.853 122.820 0.064 0.000 1.902 75 A HA -0.113 4.207 4.320 0.000 0.000 0.217 75 A C 2.437 180.113 177.584 0.153 0.000 1.181 75 A CA 2.128 54.216 52.037 0.085 0.000 0.623 75 A CB -0.807 18.231 19.000 0.064 0.000 0.818 75 A HN 0.575 nan 8.150 nan 0.000 0.443 76 A N -1.031 121.928 122.820 0.232 0.000 1.877 76 A HA -0.129 4.192 4.320 0.000 0.000 0.216 76 A C 2.234 180.035 177.584 0.362 0.000 1.186 76 A CA 1.978 54.217 52.037 0.336 0.000 0.620 76 A CB -0.473 18.813 19.000 0.477 0.000 0.822 76 A HN 0.428 nan 8.150 nan 0.000 0.443 77 M N -0.585 119.166 119.600 0.252 0.000 2.099 77 M HA -0.092 4.388 4.480 0.000 0.000 0.262 77 M C 2.548 178.969 176.300 0.201 0.000 1.067 77 M CA 1.634 56.976 55.300 0.070 0.000 1.124 77 M CB -1.297 31.262 32.600 -0.068 0.000 1.353 77 M HN 0.488 nan 8.290 nan 0.000 0.410 78 A N 0.259 123.169 122.820 0.149 0.000 1.933 78 A HA -0.160 4.160 4.320 0.000 0.000 0.218 78 A C 2.351 180.020 177.584 0.143 0.000 1.175 78 A CA 2.425 54.544 52.037 0.136 0.000 0.628 78 A CB -0.861 18.188 19.000 0.082 0.000 0.814 78 A HN 0.637 nan 8.150 nan 0.000 0.444 79 S N -1.447 114.342 115.700 0.149 0.000 2.371 79 S HA -0.109 4.361 4.470 0.000 0.000 0.224 79 S C 1.847 176.510 174.600 0.104 0.000 1.029 79 S CA 1.233 59.505 58.200 0.120 0.000 0.978 79 S CB -0.723 62.553 63.200 0.126 0.000 0.833 79 S HN 0.473 nan 8.310 nan 0.000 0.466 80 F N 1.732 121.668 119.950 -0.023 0.000 2.146 80 F HA 0.150 4.677 4.527 0.000 0.000 0.298 80 F C 1.370 176.953 175.800 -0.362 0.000 1.096 80 F CA 1.056 58.934 58.000 -0.203 0.000 1.275 80 F CB -0.248 38.608 39.000 -0.240 0.000 1.008 80 F HN 0.175 nan 8.300 nan 0.000 0.480 81 F N 0.463 120.488 119.950 0.125 0.000 2.765 81 F HA 0.268 4.795 4.527 0.000 0.000 0.302 81 F C 0.624 176.408 175.800 -0.027 0.000 1.111 81 F CA 0.009 58.015 58.000 0.009 0.000 1.359 81 F CB -0.438 38.588 39.000 0.043 0.000 1.097 81 F HN -0.217 nan 8.300 nan 0.000 0.577 82 R N 0.952 121.504 120.500 0.087 0.000 3.146 82 R HA -0.181 4.159 4.340 0.000 0.000 0.250 82 R C -0.916 175.432 176.300 0.081 0.000 0.912 82 R CA 0.226 56.360 56.100 0.056 0.000 0.633 82 R CB -2.465 27.840 30.300 0.007 0.000 1.180 82 R HN 0.288 nan 8.270 nan 0.000 0.464 83 I N 1.203 121.832 120.570 0.099 0.000 2.377 83 I HA 0.202 4.372 4.170 0.000 0.000 0.293 83 I C 0.574 176.734 176.117 0.072 0.000 0.987 83 I CA -0.932 60.417 61.300 0.083 0.000 1.185 83 I CB 1.407 39.459 38.000 0.086 0.000 1.341 83 I HN 0.122 nan 8.210 nan 0.000 0.455 84 N N 7.346 126.087 118.700 0.068 0.000 2.503 84 N HA 0.183 4.923 4.740 0.000 0.000 0.267 84 N C -1.785 173.780 175.510 0.093 0.000 1.214 84 N CA -1.793 51.301 53.050 0.073 0.000 0.959 84 N CB 0.613 39.140 38.487 0.068 0.000 1.142 84 N HN 0.266 nan 8.380 nan 0.000 0.455 85 P HA -0.142 nan 4.420 nan 0.000 0.216 85 P C 0.382 177.798 177.300 0.194 0.000 1.150 85 P CA 1.313 64.507 63.100 0.156 0.000 0.843 85 P CB 0.132 31.936 31.700 0.174 0.000 0.787 86 D N -0.898 119.591 120.400 0.148 0.000 2.352 86 D HA -0.098 4.542 4.640 0.000 0.000 0.232 86 D C 0.866 177.323 176.300 0.262 0.000 1.055 86 D CA 0.541 54.647 54.000 0.177 0.000 0.891 86 D CB -0.842 40.022 40.800 0.105 0.000 0.897 86 D HN 0.258 nan 8.370 nan 0.000 0.529 87 E N -0.197 120.106 120.200 0.172 0.000 2.501 87 E HA 0.272 4.622 4.350 0.000 0.000 0.200 87 E C 0.107 176.754 176.600 0.078 0.000 1.016 87 E CA -0.173 56.286 56.400 0.099 0.000 0.921 87 E CB 0.837 30.573 29.700 0.061 0.000 1.034 87 E HN 0.362 nan 8.360 nan 0.000 0.468 88 I N 1.701 122.365 120.570 0.157 0.000 2.474 88 I HA 0.285 4.455 4.170 0.000 0.000 0.294 88 I C -0.907 175.340 176.117 0.217 0.000 1.005 88 I CA -1.206 60.169 61.300 0.124 0.000 1.113 88 I CB 1.693 39.742 38.000 0.082 0.000 1.289 88 I HN -0.056 nan 8.210 nan 0.000 0.436 89 L N 7.834 129.141 121.223 0.140 0.000 2.325 89 L HA 0.554 4.894 4.340 0.000 0.000 0.281 89 L C -0.940 176.053 176.870 0.205 0.000 1.004 89 L CA -0.394 54.573 54.840 0.213 0.000 0.823 89 L CB 1.617 43.734 42.059 0.096 0.000 1.236 89 L HN 0.303 nan 8.230 nan 0.000 0.415 90 V N 5.313 125.391 119.914 0.274 0.000 2.347 90 V HA 0.746 4.866 4.120 0.000 0.000 0.280 90 V C 0.434 176.667 176.094 0.232 0.000 1.021 90 V CA -0.464 61.960 62.300 0.207 0.000 0.847 90 V CB 1.150 33.077 31.823 0.173 0.000 0.990 90 V HN 0.944 nan 8.190 nan 0.000 0.444 91 A N 5.813 128.719 122.820 0.143 0.000 2.301 91 A HA 0.790 5.110 4.320 0.000 0.000 0.298 91 A C -0.118 177.492 177.584 0.044 0.000 1.185 91 A CA -0.274 51.772 52.037 0.014 0.000 0.830 91 A CB 0.206 19.201 19.000 -0.008 0.000 1.112 91 A HN 1.104 nan 8.150 nan 0.000 0.508 92 H N 1.206 120.218 119.070 -0.097 0.000 3.017 92 H HA 0.386 4.942 4.556 0.000 0.000 0.346 92 H C -1.688 173.588 175.328 -0.087 0.000 1.286 92 H CA -0.776 55.189 56.048 -0.139 0.000 1.120 92 H CB 0.937 30.516 29.762 -0.305 0.000 1.860 92 H HN 0.646 nan 8.280 nan 0.000 0.542 93 D N 0.827 121.265 120.400 0.064 0.000 2.382 93 D HA 0.172 4.812 4.640 0.000 0.000 0.245 93 D C -0.286 176.156 176.300 0.235 0.000 1.120 93 D CA -0.183 53.868 54.000 0.085 0.000 0.890 93 D CB 2.053 42.939 40.800 0.143 0.000 1.201 93 D HN 0.543 nan 8.370 nan 0.000 0.433 94 E N 1.921 122.197 120.200 0.126 0.000 2.220 94 E HA 0.225 4.575 4.350 0.000 0.000 0.256 94 E C 0.205 176.908 176.600 0.172 0.000 0.881 94 E CA -0.614 55.888 56.400 0.170 0.000 0.766 94 E CB 1.127 30.852 29.700 0.042 0.000 1.187 94 E HN 0.482 nan 8.360 nan 0.000 0.419 95 L N 2.722 124.067 121.223 0.203 0.000 2.201 95 L HA -0.043 4.297 4.340 0.000 0.000 0.212 95 L C 0.706 177.697 176.870 0.201 0.000 1.105 95 L CA 0.819 55.766 54.840 0.179 0.000 0.775 95 L CB 0.072 42.181 42.059 0.083 0.000 0.913 95 L HN 0.515 nan 8.230 nan 0.000 0.440 96 D N -0.087 120.416 120.400 0.173 0.000 2.363 96 D HA 0.171 4.811 4.640 0.000 0.000 0.226 96 D C 0.290 176.634 176.300 0.074 0.000 1.020 96 D CA 0.652 54.726 54.000 0.124 0.000 0.892 96 D CB 0.217 41.077 40.800 0.100 0.000 0.900 96 D HN 0.204 nan 8.370 nan 0.000 0.531 97 L N 1.017 122.285 121.223 0.075 0.000 2.381 97 L HA 0.411 4.751 4.340 0.000 0.000 0.268 97 L C -2.408 174.503 176.870 0.068 0.000 0.997 97 L CA -2.059 52.806 54.840 0.041 0.000 0.818 97 L CB 3.040 45.102 42.059 0.005 0.000 1.310 97 L HN -0.281 nan 8.230 nan 0.000 0.416 98 P HA 0.298 nan 4.420 nan 0.000 0.278 98 P C -2.763 174.586 177.300 0.082 0.000 1.258 98 P CA -2.151 60.994 63.100 0.076 0.000 0.811 98 P CB 0.235 31.966 31.700 0.051 0.000 1.063 99 P HA 0.115 nan 4.420 nan 0.000 0.264 99 P C 0.949 178.302 177.300 0.088 0.000 1.193 99 P CA 1.372 64.536 63.100 0.107 0.000 0.763 99 P CB -0.214 31.555 31.700 0.116 0.000 0.810 100 G N 1.015 109.880 108.800 0.108 0.000 2.231 100 G HA2 -0.148 3.812 3.960 0.000 0.000 0.206 100 G HA3 -0.148 3.812 3.960 0.000 0.000 0.206 100 G C -0.164 174.832 174.900 0.160 0.000 0.996 100 G CA -0.258 44.915 45.100 0.122 0.000 0.645 100 G HN 0.520 nan 8.290 nan 0.000 0.498 101 V N 0.738 120.717 119.914 0.109 0.000 2.769 101 V HA 0.941 5.061 4.120 0.000 0.000 0.312 101 V C 0.276 176.386 176.094 0.028 0.000 1.061 101 V CA -0.053 62.302 62.300 0.092 0.000 0.931 101 V CB 1.737 33.572 31.823 0.021 0.000 1.010 101 V HN 1.480 nan 8.190 nan 0.000 0.433 102 A N 3.988 126.793 122.820 -0.025 0.000 2.549 102 A HA 0.921 5.241 4.320 0.000 0.000 0.297 102 A C -1.020 176.420 177.584 -0.241 0.000 1.061 102 A CA -0.776 51.172 52.037 -0.149 0.000 0.690 102 A CB 1.967 20.851 19.000 -0.192 0.000 1.287 102 A HN 0.744 nan 8.150 nan 0.000 0.402 103 K N 0.438 120.664 120.400 -0.290 0.000 2.508 103 K HA 0.608 4.928 4.320 0.000 0.000 0.260 103 K C -1.717 174.814 176.600 -0.114 0.000 0.949 103 K CA -0.501 55.613 56.287 -0.289 0.000 0.834 103 K CB 1.934 34.195 32.500 -0.399 0.000 1.365 103 K HN 0.486 nan 8.250 nan 0.000 0.437 104 F N 1.662 121.782 119.950 0.284 0.000 2.399 104 F HA 0.506 5.033 4.527 0.000 0.000 0.328 104 F C 0.316 176.197 175.800 0.135 0.000 1.084 104 F CA -0.346 57.737 58.000 0.139 0.000 1.053 104 F CB 1.280 40.286 39.000 0.010 0.000 1.209 104 F HN 0.281 nan 8.300 nan 0.000 0.502 105 K N 2.100 122.699 120.400 0.331 0.000 2.557 105 K HA 0.590 4.910 4.320 0.000 0.000 0.261 105 K C -2.410 174.259 176.600 0.114 0.000 0.932 105 K CA -0.842 55.550 56.287 0.176 0.000 0.829 105 K CB 2.134 34.707 32.500 0.121 0.000 1.358 105 K HN 0.555 nan 8.250 nan 0.000 0.430 106 L N 3.570 124.790 121.223 -0.005 0.000 2.325 106 L HA 0.694 5.034 4.340 0.000 0.000 0.281 106 L C 0.133 176.883 176.870 -0.200 0.000 1.004 106 L CA 1.287 56.019 54.840 -0.180 0.000 0.823 106 L CB 1.071 42.981 42.059 -0.249 0.000 1.236 106 L HN 0.941 nan 8.230 nan 0.000 0.415 107 G N 2.972 111.588 108.800 -0.306 0.000 2.642 107 G HA2 0.380 4.340 3.960 0.000 0.000 0.231 107 G HA3 0.380 4.340 3.960 0.000 0.000 0.231 107 G C 0.283 175.037 174.900 -0.244 0.000 1.338 107 G CA -0.272 44.642 45.100 -0.310 0.000 0.883 107 G HN 2.382 nan 8.290 nan 0.000 0.570 108 G N -2.426 106.260 108.800 -0.190 0.000 2.631 108 G HA2 0.543 4.504 3.960 0.000 0.000 0.504 108 G HA3 0.543 4.504 3.960 0.000 0.000 0.504 108 G C 0.982 175.784 174.900 -0.163 0.000 1.306 108 G CA 0.673 45.687 45.100 -0.143 0.000 0.897 108 G HN 2.531 nan 8.290 nan 0.000 0.520 109 G N -1.880 106.831 108.800 -0.150 0.000 2.531 109 G HA2 0.585 4.545 3.960 0.000 0.000 0.253 109 G HA3 0.585 4.545 3.960 0.000 0.000 0.253 109 G C 1.052 175.866 174.900 -0.144 0.000 1.439 109 G CA 0.752 45.730 45.100 -0.203 0.000 1.056 109 G HN 1.514 nan 8.290 nan 0.000 0.555 110 H N -1.811 117.257 119.070 -0.003 0.000 2.595 110 H HA 0.172 4.728 4.556 0.000 0.000 0.265 110 H C 1.733 177.085 175.328 0.040 0.000 0.953 110 H CA 0.563 56.620 56.048 0.015 0.000 1.197 110 H CB 0.027 29.821 29.762 0.054 0.000 1.438 110 H HN 0.999 nan 8.280 nan 0.000 0.531 111 G N 1.012 109.823 108.800 0.019 0.000 2.258 111 G HA2 -0.249 3.711 3.960 0.000 0.000 0.274 111 G HA3 -0.249 3.711 3.960 0.000 0.000 0.274 111 G C 1.231 176.283 174.900 0.254 0.000 1.021 111 G CA 0.972 46.139 45.100 0.111 0.000 0.798 111 G HN 1.252 nan 8.290 nan 0.000 0.507 112 G N -1.756 107.344 108.800 0.499 0.000 2.195 112 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 112 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 112 G C 0.229 175.231 174.900 0.170 0.000 0.984 112 G CA 0.925 46.194 45.100 0.282 0.000 0.633 112 G HN 1.585 nan 8.290 nan 0.000 0.525 113 H N 1.556 120.703 119.070 0.129 0.000 2.864 113 H HA 0.315 4.871 4.556 0.000 0.000 0.281 113 H C 1.302 176.617 175.328 -0.022 0.000 1.093 113 H CA 0.003 56.094 56.048 0.072 0.000 1.453 113 H CB 0.397 30.179 29.762 0.033 0.000 1.462 113 H HN 0.156 nan 8.280 nan 0.000 0.480 114 N N 3.159 121.832 118.700 -0.045 0.000 2.453 114 N HA -0.094 4.646 4.740 0.000 0.000 0.183 114 N C 1.905 177.439 175.510 0.040 0.000 1.041 114 N CA 0.878 53.901 53.050 -0.045 0.000 0.900 114 N CB 0.080 38.530 38.487 -0.062 0.000 0.961 114 N HN 0.759 nan 8.380 nan 0.000 0.443 115 G N 1.096 110.012 108.800 0.193 0.000 2.394 115 G HA2 -0.100 3.861 3.960 0.000 0.000 0.214 115 G HA3 -0.100 3.861 3.960 0.000 0.000 0.214 115 G C 1.669 176.632 174.900 0.105 0.000 1.176 115 G CA 0.110 45.299 45.100 0.150 0.000 0.786 115 G HN 0.192 nan 8.290 nan 0.000 0.533 116 L N 0.237 121.549 121.223 0.148 0.000 2.046 116 L HA -0.055 4.285 4.340 0.000 0.000 0.208 116 L C 2.809 179.772 176.870 0.155 0.000 1.077 116 L CA 1.483 56.375 54.840 0.087 0.000 0.747 116 L CB -0.339 41.723 42.059 0.004 0.000 0.896 116 L HN 0.236 nan 8.230 nan 0.000 0.432 117 K N 0.420 120.873 120.400 0.087 0.000 2.032 117 K HA -0.279 4.041 4.320 0.000 0.000 0.209 117 K C 1.748 178.372 176.600 0.039 0.000 1.048 117 K CA 2.250 58.541 56.287 0.006 0.000 0.927 117 K CB -0.090 32.209 32.500 -0.336 0.000 0.712 117 K HN 0.161 nan 8.250 nan 0.000 0.441 118 D N 0.160 120.566 120.400 0.011 0.000 2.144 118 D HA -0.095 4.545 4.640 0.000 0.000 0.200 118 D C 1.831 178.137 176.300 0.009 0.000 0.978 118 D CA 0.982 54.983 54.000 0.003 0.000 0.833 118 D CB 0.079 40.870 40.800 -0.015 0.000 0.961 118 D HN 0.276 nan 8.370 nan 0.000 0.470 119 I N 0.091 120.663 120.570 0.002 0.000 2.226 119 I HA -0.224 3.946 4.170 0.000 0.000 0.245 119 I C 2.234 178.369 176.117 0.028 0.000 1.100 119 I CA 0.700 61.963 61.300 -0.062 0.000 1.374 119 I CB -0.191 37.665 38.000 -0.239 0.000 1.057 119 I HN 0.092 nan 8.210 nan 0.000 0.413 120 I N -0.109 120.568 120.570 0.178 0.000 2.163 120 I HA -0.339 3.831 4.170 0.000 0.000 0.243 120 I C 2.797 178.994 176.117 0.134 0.000 1.085 120 I CA 1.513 62.963 61.300 0.250 0.000 1.347 120 I CB -0.405 37.747 38.000 0.253 0.000 1.044 120 I HN 0.226 nan 8.210 nan 0.000 0.408 121 S N 0.823 116.579 115.700 0.093 0.000 2.348 121 S HA -0.182 4.288 4.470 0.000 0.000 0.221 121 S C 2.059 176.684 174.600 0.042 0.000 1.033 121 S CA 1.387 59.622 58.200 0.059 0.000 1.010 121 S CB -0.062 63.161 63.200 0.037 0.000 0.891 121 S HN 0.226 nan 8.310 nan 0.000 0.442 122 K N 1.124 121.540 120.400 0.026 0.000 2.362 122 K HA 0.128 4.448 4.320 0.000 0.000 0.200 122 K C 1.523 178.139 176.600 0.027 0.000 1.046 122 K CA 0.483 56.779 56.287 0.016 0.000 0.952 122 K CB -0.520 31.978 32.500 -0.003 0.000 0.753 122 K HN 0.461 nan 8.250 nan 0.000 0.466 123 L N 0.236 121.482 121.223 0.039 0.000 2.627 123 L HA 0.126 4.466 4.340 0.000 0.000 0.232 123 L C 0.494 177.402 176.870 0.063 0.000 1.150 123 L CA 0.087 54.958 54.840 0.051 0.000 0.917 123 L CB -0.325 41.774 42.059 0.066 0.000 1.104 123 L HN 0.295 nan 8.230 nan 0.000 0.445 124 G N 0.571 109.403 108.800 0.054 0.000 2.248 124 G HA2 -0.289 3.671 3.960 0.000 0.000 0.252 124 G HA3 -0.289 3.671 3.960 0.000 0.000 0.252 124 G C 0.215 175.147 174.900 0.055 0.000 1.085 124 G CA 0.008 45.137 45.100 0.049 0.000 0.845 124 G HN 0.522 nan 8.290 nan 0.000 0.494 125 N N -1.212 117.527 118.700 0.064 0.000 2.725 125 N HA -0.179 4.561 4.740 0.000 0.000 0.251 125 N C -0.246 175.308 175.510 0.074 0.000 1.031 125 N CA 1.431 54.522 53.050 0.069 0.000 0.720 125 N CB -0.656 37.861 38.487 0.049 0.000 0.930 125 N HN 0.749 nan 8.380 nan 0.000 0.543 126 N N 0.186 118.949 118.700 0.106 0.000 2.524 126 N HA 0.323 5.063 4.740 0.000 0.000 0.261 126 N C -2.189 173.423 175.510 0.171 0.000 0.998 126 N CA -1.932 51.183 53.050 0.109 0.000 0.915 126 N CB 1.355 39.909 38.487 0.111 0.000 1.187 126 N HN -0.030 nan 8.380 nan 0.000 0.507 127 P HA 0.125 nan 4.420 nan 0.000 0.255 127 P C -0.447 176.619 177.300 -0.389 0.000 1.248 127 P CA 0.081 63.104 63.100 -0.129 0.000 0.807 127 P CB 0.332 31.948 31.700 -0.139 0.000 1.150 128 N N 1.373 119.991 118.700 -0.136 0.000 3.115 128 N HA 0.088 4.828 4.740 0.000 0.000 0.305 128 N C -0.069 175.393 175.510 -0.080 0.000 1.305 128 N CA 0.193 53.150 53.050 -0.155 0.000 1.154 128 N CB -0.820 37.625 38.487 -0.069 0.000 1.454 128 N HN 0.318 nan 8.380 nan 0.000 0.551 129 F N -1.782 118.132 119.950 -0.060 0.000 2.556 129 F HA 0.521 5.048 4.527 0.000 0.000 0.327 129 F C 0.419 176.185 175.800 -0.057 0.000 1.059 129 F CA -1.517 56.465 58.000 -0.031 0.000 0.953 129 F CB 0.460 39.483 39.000 0.039 0.000 1.227 129 F HN -0.060 nan 8.300 nan 0.000 0.478 130 H N 0.245 119.500 119.070 0.308 0.000 2.615 130 H HA 0.682 5.238 4.556 0.000 0.000 0.363 130 H C -0.744 174.794 175.328 0.349 0.000 1.148 130 H CA -0.071 56.135 56.048 0.263 0.000 1.401 130 H CB 0.830 30.791 29.762 0.332 0.000 1.461 130 H HN 0.493 nan 8.280 nan 0.000 0.588 131 R N 1.102 121.856 120.500 0.422 0.000 2.673 131 R HA 0.387 4.727 4.340 0.000 0.000 0.281 131 R C -1.632 174.879 176.300 0.351 0.000 0.991 131 R CA -1.002 55.336 56.100 0.395 0.000 0.896 131 R CB 1.648 32.180 30.300 0.387 0.000 1.201 131 R HN 0.360 nan 8.270 nan 0.000 0.457 132 L N 2.197 123.531 121.223 0.185 0.000 2.295 132 L HA 0.489 4.829 4.340 0.000 0.000 0.281 132 L C -0.808 175.869 176.870 -0.322 0.000 1.018 132 L CA -0.301 54.522 54.840 -0.028 0.000 0.841 132 L CB 0.865 42.800 42.059 -0.207 0.000 1.218 132 L HN 0.497 nan 8.230 nan 0.000 0.424 133 R N 6.365 126.671 120.500 -0.323 0.000 2.220 133 R HA 0.444 4.784 4.340 0.000 0.000 0.340 133 R C -0.760 175.348 176.300 -0.321 0.000 1.076 133 R CA -0.192 55.630 56.100 -0.464 0.000 0.920 133 R CB 0.413 30.591 30.300 -0.204 0.000 1.062 133 R HN 0.614 nan 8.270 nan 0.000 0.469 134 I N 2.480 122.860 120.570 -0.317 0.000 2.297 134 I HA 0.165 4.335 4.170 0.000 0.000 0.291 134 I C 1.099 177.180 176.117 -0.060 0.000 1.033 134 I CA -0.363 60.841 61.300 -0.160 0.000 1.253 134 I CB 1.452 39.373 38.000 -0.132 0.000 1.396 134 I HN 0.640 nan 8.210 nan 0.000 0.476 135 G N 6.438 115.229 108.800 -0.016 0.000 2.305 135 G HA2 0.259 4.219 3.960 0.000 0.000 0.243 135 G HA3 0.259 4.219 3.960 0.000 0.000 0.243 135 G C 0.698 175.654 174.900 0.093 0.000 1.288 135 G CA -0.167 44.959 45.100 0.044 0.000 0.901 135 G HN 0.901 nan 8.290 nan 0.000 0.516 136 I N 0.163 120.814 120.570 0.136 0.000 4.439 136 I HA 0.546 4.716 4.170 0.000 0.000 0.331 136 I C 0.887 177.185 176.117 0.302 0.000 1.345 136 I CA 0.071 61.480 61.300 0.182 0.000 1.193 136 I CB 0.082 38.172 38.000 0.150 0.000 1.221 136 I HN 0.961 nan 8.210 nan 0.000 0.429 137 G N 1.511 110.465 108.800 0.256 0.000 2.756 137 G HA2 -0.225 3.735 3.960 0.000 0.000 0.678 137 G HA3 -0.225 3.735 3.960 0.000 0.000 0.678 137 G C -1.081 173.943 174.900 0.207 0.000 1.349 137 G CA -0.135 45.116 45.100 0.252 0.000 0.847 137 G HN 0.787 nan 8.290 nan 0.000 0.548 138 H N 0.949 119.957 119.070 -0.104 0.000 2.679 138 H HA 0.645 5.201 4.556 0.000 0.000 0.360 138 H C -0.852 174.148 175.328 -0.547 0.000 1.105 138 H CA -1.425 54.429 56.048 -0.322 0.000 1.196 138 H CB 2.315 31.992 29.762 -0.142 0.000 1.636 138 H HN 0.378 nan 8.280 nan 0.000 0.531 139 P HA 0.127 nan 4.420 nan 0.000 0.225 139 P C 0.662 177.907 177.300 -0.092 0.000 1.156 139 P CA 1.533 64.332 63.100 -0.501 0.000 0.787 139 P CB 0.932 32.243 31.700 -0.648 0.000 0.802 140 G N 0.382 109.271 108.800 0.148 0.000 3.288 140 G HA2 -0.110 3.850 3.960 0.000 0.000 0.195 140 G HA3 -0.110 3.850 3.960 0.000 0.000 0.195 140 G C -0.599 174.322 174.900 0.034 0.000 1.093 140 G CA 0.109 45.227 45.100 0.029 0.000 0.852 140 G HN 0.608 nan 8.290 nan 0.000 0.453 141 D N -1.068 119.393 120.400 0.102 0.000 2.615 141 D HA 0.574 5.214 4.640 0.000 0.000 0.267 141 D C 0.677 177.037 176.300 0.100 0.000 1.236 141 D CA -0.738 53.319 54.000 0.095 0.000 0.839 141 D CB 0.788 41.606 40.800 0.029 0.000 1.380 141 D HN 0.067 nan 8.370 nan 0.000 0.433 142 K N -0.482 119.965 120.400 0.077 0.000 2.209 142 K HA -0.054 4.266 4.320 0.000 0.000 0.204 142 K C 1.222 177.827 176.600 0.009 0.000 1.048 142 K CA 0.897 57.207 56.287 0.039 0.000 0.940 142 K CB -0.242 32.282 32.500 0.040 0.000 0.729 142 K HN 0.327 nan 8.250 nan 0.000 0.451 143 N N 1.119 119.826 118.700 0.012 0.000 2.309 143 N HA -0.124 4.616 4.740 0.000 0.000 0.182 143 N C 1.052 176.565 175.510 0.005 0.000 1.018 143 N CA 1.145 54.200 53.050 0.008 0.000 0.876 143 N CB 0.096 38.589 38.487 0.010 0.000 0.972 143 N HN 0.263 nan 8.380 nan 0.000 0.434 144 K N 0.274 120.672 120.400 -0.003 0.000 2.393 144 K HA 0.160 4.480 4.320 0.000 0.000 0.193 144 K C 1.777 178.376 176.600 -0.002 0.000 1.026 144 K CA -0.071 56.216 56.287 -0.001 0.000 1.064 144 K CB 0.503 32.993 32.500 -0.017 0.000 0.833 144 K HN -0.103 nan 8.250 nan 0.000 0.521 145 V N 1.051 120.938 119.914 -0.044 0.000 2.332 145 V HA -0.263 3.857 4.120 0.000 0.000 0.248 145 V C 2.180 178.277 176.094 0.005 0.000 1.055 145 V CA 1.597 63.863 62.300 -0.056 0.000 1.038 145 V CB -0.375 31.379 31.823 -0.115 0.000 0.651 145 V HN 0.067 nan 8.190 nan 0.000 0.450 146 V N 1.013 120.920 119.914 -0.011 0.000 2.255 146 V HA -0.239 3.882 4.120 0.000 0.000 0.247 146 V C 2.650 178.752 176.094 0.014 0.000 1.051 146 V CA 2.412 64.700 62.300 -0.019 0.000 1.018 146 V CB -1.546 30.274 31.823 -0.005 0.000 0.641 146 V HN 0.610 nan 8.190 nan 0.000 0.445 147 G N -1.566 107.264 108.800 0.051 0.000 2.443 147 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 147 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 147 G C 1.499 176.459 174.900 0.099 0.000 1.131 147 G CA 0.759 45.900 45.100 0.067 0.000 0.775 147 G HN 0.468 nan 8.290 nan 0.000 0.547 148 F N 1.762 121.686 119.950 -0.044 0.000 2.098 148 F HA -0.082 4.445 4.527 0.000 0.000 0.294 148 F C 2.749 178.517 175.800 -0.052 0.000 1.107 148 F CA 1.819 59.794 58.000 -0.041 0.000 1.234 148 F CB -0.377 38.586 39.000 -0.062 0.000 1.002 148 F HN 0.048 nan 8.300 nan 0.000 0.472 149 V N -0.639 119.268 119.914 -0.012 0.000 2.626 149 V HA -0.150 3.970 4.120 0.000 0.000 0.252 149 V C 1.658 177.663 176.094 -0.149 0.000 1.067 149 V CA 1.650 63.835 62.300 -0.191 0.000 1.081 149 V CB -1.040 30.511 31.823 -0.452 0.000 0.686 149 V HN 0.385 nan 8.190 nan 0.000 0.468 150 L N 1.304 122.484 121.223 -0.072 0.000 2.685 150 L HA 0.516 4.856 4.340 0.000 0.000 0.233 150 L C 1.132 178.022 176.870 0.033 0.000 1.173 150 L CA 0.252 55.116 54.840 0.041 0.000 0.961 150 L CB -0.474 41.643 42.059 0.096 0.000 1.217 150 L HN 0.486 nan 8.230 nan 0.000 0.478 151 G N 0.064 108.839 108.800 -0.041 0.000 2.471 151 G HA2 0.350 4.310 3.960 0.000 0.000 0.332 151 G HA3 0.350 4.310 3.960 0.000 0.000 0.332 151 G C -1.072 173.801 174.900 -0.044 0.000 1.176 151 G CA -0.477 44.596 45.100 -0.045 0.000 0.949 151 G HN -0.055 nan 8.290 nan 0.000 0.488 152 K N 1.117 121.512 120.400 -0.008 0.000 2.201 152 K HA 0.429 4.749 4.320 0.000 0.000 0.278 152 K C -2.304 174.291 176.600 -0.007 0.000 1.027 152 K CA -1.367 54.937 56.287 0.029 0.000 0.909 152 K CB 1.173 33.692 32.500 0.031 0.000 1.062 152 K HN 0.151 nan 8.250 nan 0.000 0.465 153 P HA 0.221 nan 4.420 nan 0.000 0.275 153 P C -2.571 174.734 177.300 0.009 0.000 1.228 153 P CA -1.187 61.913 63.100 -0.001 0.000 0.786 153 P CB 0.236 31.968 31.700 0.053 0.000 0.927 154 P HA -0.008 nan 4.420 nan 0.000 0.270 154 P C 1.059 178.365 177.300 0.010 0.000 1.223 154 P CA -0.165 62.945 63.100 0.016 0.000 0.785 154 P CB 0.381 32.099 31.700 0.030 0.000 0.923 155 V N 1.258 121.172 119.914 0.000 0.000 2.317 155 V HA -0.302 3.818 4.120 0.000 0.000 0.251 155 V C 2.347 178.442 176.094 0.001 0.000 1.065 155 V CA 2.801 65.096 62.300 -0.008 0.000 1.049 155 V CB -1.496 30.320 31.823 -0.011 0.000 0.651 155 V HN 0.780 nan 8.190 nan 0.000 0.450 156 S N -0.408 115.300 115.700 0.013 0.000 2.382 156 S HA -0.251 4.219 4.470 0.000 0.000 0.228 156 S C 1.827 176.446 174.600 0.031 0.000 1.027 156 S CA 1.746 59.958 58.200 0.019 0.000 0.991 156 S CB -0.476 62.738 63.200 0.022 0.000 0.823 156 S HN 0.730 nan 8.310 nan 0.000 0.469 157 E N 0.619 120.844 120.200 0.041 0.000 2.107 157 E HA -0.146 4.204 4.350 0.000 0.000 0.191 157 E C 2.296 178.934 176.600 0.064 0.000 0.982 157 E CA 1.092 57.529 56.400 0.062 0.000 0.809 157 E CB -0.198 29.548 29.700 0.076 0.000 0.756 157 E HN 0.554 nan 8.360 nan 0.000 0.459 158 Q N 1.612 121.434 119.800 0.035 0.000 2.096 158 Q HA -0.195 4.146 4.340 0.000 0.000 0.204 158 Q C 2.008 178.011 176.000 0.005 0.000 0.982 158 Q CA 1.546 57.351 55.803 0.004 0.000 0.850 158 Q CB -0.041 28.658 28.738 -0.065 0.000 0.901 158 Q HN -0.053 nan 8.270 nan 0.000 0.422 159 K N -0.035 120.370 120.400 0.009 0.000 2.063 159 K HA -0.134 4.186 4.320 0.000 0.000 0.208 159 K C 2.007 178.638 176.600 0.052 0.000 1.048 159 K CA 1.379 57.677 56.287 0.018 0.000 0.928 159 K CB -0.359 32.150 32.500 0.015 0.000 0.713 159 K HN 0.363 nan 8.250 nan 0.000 0.442 160 L N 0.509 121.771 121.223 0.064 0.000 2.046 160 L HA -0.168 4.172 4.340 0.000 0.000 0.208 160 L C 2.501 179.448 176.870 0.127 0.000 1.077 160 L CA 0.990 55.883 54.840 0.090 0.000 0.747 160 L CB -0.334 41.769 42.059 0.075 0.000 0.896 160 L HN 0.128 nan 8.230 nan 0.000 0.432 161 I N -0.243 120.406 120.570 0.132 0.000 2.226 161 I HA -0.292 3.878 4.170 0.000 0.000 0.245 161 I C 2.068 178.288 176.117 0.172 0.000 1.100 161 I CA 1.146 62.553 61.300 0.178 0.000 1.374 161 I CB -0.408 37.749 38.000 0.262 0.000 1.057 161 I HN 0.253 nan 8.210 nan 0.000 0.413 162 D N 0.791 121.261 120.400 0.116 0.000 2.149 162 D HA -0.184 4.457 4.640 0.000 0.000 0.198 162 D C 2.107 178.468 176.300 0.101 0.000 0.990 162 D CA 1.194 55.244 54.000 0.084 0.000 0.839 162 D CB -0.181 40.627 40.800 0.013 0.000 0.948 162 D HN 0.411 nan 8.370 nan 0.000 0.460 163 E N 0.383 120.661 120.200 0.129 0.000 2.051 163 E HA -0.125 4.225 4.350 0.000 0.000 0.192 163 E C 2.112 178.807 176.600 0.159 0.000 0.991 163 E CA 1.004 57.512 56.400 0.181 0.000 0.799 163 E CB -0.046 29.819 29.700 0.275 0.000 0.748 163 E HN 0.194 nan 8.360 nan 0.000 0.449 164 A N 1.078 124.022 122.820 0.207 0.000 1.902 164 A HA -0.176 4.144 4.320 0.000 0.000 0.217 164 A C 2.154 179.731 177.584 -0.012 0.000 1.181 164 A CA 1.079 53.179 52.037 0.104 0.000 0.623 164 A CB -0.568 18.529 19.000 0.162 0.000 0.818 164 A HN 0.154 nan 8.150 nan 0.000 0.443 165 I N -0.289 120.336 120.570 0.092 0.000 2.226 165 I HA -0.258 3.912 4.170 0.000 0.000 0.245 165 I C 2.285 178.498 176.117 0.161 0.000 1.100 165 I CA 1.936 63.344 61.300 0.180 0.000 1.374 165 I CB -0.376 37.785 38.000 0.269 0.000 1.057 165 I HN 0.527 nan 8.210 nan 0.000 0.413 166 D N 0.764 121.206 120.400 0.070 0.000 2.097 166 D HA -0.295 4.345 4.640 0.000 0.000 0.195 166 D C 2.049 178.328 176.300 -0.036 0.000 0.989 166 D CA 1.472 55.489 54.000 0.028 0.000 0.827 166 D CB 0.058 40.868 40.800 0.016 0.000 0.966 166 D HN 0.199 nan 8.370 nan 0.000 0.456 167 E N 0.091 120.171 120.200 -0.199 0.000 2.077 167 E HA -0.116 4.234 4.350 0.000 0.000 0.193 167 E C 1.912 178.407 176.600 -0.176 0.000 0.989 167 E CA 1.505 57.688 56.400 -0.362 0.000 0.800 167 E CB -0.633 28.425 29.700 -1.070 0.000 0.746 167 E HN 0.351 nan 8.360 nan 0.000 0.452 168 A N 0.825 123.575 122.820 -0.116 0.000 1.940 168 A HA -0.102 4.218 4.320 0.000 0.000 0.219 168 A C 2.451 180.216 177.584 0.302 0.000 1.176 168 A CA 2.193 54.223 52.037 -0.012 0.000 0.631 168 A CB -1.074 17.850 19.000 -0.127 0.000 0.814 168 A HN 0.409 nan 8.150 nan 0.000 0.446 169 A N -0.167 122.883 122.820 0.384 0.000 1.902 169 A HA -0.165 4.155 4.320 0.000 0.000 0.217 169 A C 2.240 179.950 177.584 0.210 0.000 1.181 169 A CA 1.570 53.805 52.037 0.330 0.000 0.623 169 A CB -0.446 18.615 19.000 0.102 0.000 0.818 169 A HN 0.569 nan 8.150 nan 0.000 0.443 170 R N -1.059 119.518 120.500 0.127 0.000 2.075 170 R HA -0.117 4.223 4.340 0.000 0.000 0.232 170 R C 2.165 178.559 176.300 0.156 0.000 1.126 170 R CA 1.521 57.683 56.100 0.104 0.000 0.963 170 R CB -0.728 29.598 30.300 0.044 0.000 0.858 170 R HN 0.595 nan 8.270 nan 0.000 0.435 171 C N -0.227 119.179 119.300 0.177 0.000 2.435 171 C HA -0.031 4.429 4.460 0.000 0.000 0.279 171 C C 2.579 177.815 174.990 0.409 0.000 1.321 171 C CA 0.855 60.024 59.018 0.253 0.000 1.752 171 C CB -0.692 27.183 27.740 0.224 0.000 1.959 171 C HN 0.532 nan 8.230 nan 0.000 0.500 172 T N 0.330 115.177 114.554 0.489 0.000 2.821 172 T HA -0.188 4.162 4.350 0.000 0.000 0.267 172 T C 1.755 176.707 174.700 0.420 0.000 1.046 172 T CA 1.547 63.962 62.100 0.524 0.000 1.139 172 T CB -0.258 68.961 68.868 0.585 0.000 0.871 172 T HN 0.691 nan 8.240 nan 0.000 0.454 173 E N 0.571 120.985 120.200 0.357 0.000 2.106 173 E HA -0.088 4.262 4.350 0.000 0.000 0.192 173 E C 2.198 178.987 176.600 0.315 0.000 0.984 173 E CA 0.791 57.392 56.400 0.335 0.000 0.806 173 E CB -0.174 29.633 29.700 0.179 0.000 0.750 173 E HN 0.417 nan 8.360 nan 0.000 0.458 174 M N -0.061 119.688 119.600 0.248 0.000 2.159 174 M HA -0.166 4.314 4.480 0.000 0.000 0.263 174 M C 1.932 178.360 176.300 0.214 0.000 1.063 174 M CA 1.340 56.756 55.300 0.192 0.000 1.110 174 M CB -0.243 32.445 32.600 0.148 0.000 1.374 174 M HN 0.351 nan 8.290 nan 0.000 0.411 175 W N 0.951 122.224 121.300 -0.045 0.000 2.321 175 W HA -0.254 4.406 4.660 0.000 0.000 0.306 175 W C 1.526 177.893 176.519 -0.253 0.000 1.217 175 W CA 1.593 58.795 57.345 -0.237 0.000 1.257 175 W CB -1.149 28.037 29.460 -0.458 0.000 1.145 175 W HN 0.256 nan 8.180 nan 0.000 0.509 176 F N 0.850 120.893 119.950 0.155 0.000 2.146 176 F HA -0.197 4.330 4.527 0.000 0.000 0.298 176 F C 2.854 178.684 175.800 0.050 0.000 1.096 176 F CA 2.816 60.831 58.000 0.024 0.000 1.275 176 F CB -1.185 37.784 39.000 -0.051 0.000 1.008 176 F HN -0.111 nan 8.300 nan 0.000 0.480 177 T N -3.442 111.257 114.554 0.241 0.000 2.939 177 T HA -0.029 4.321 4.350 0.000 0.000 0.254 177 T C 1.171 175.933 174.700 0.103 0.000 1.041 177 T CA 1.516 63.703 62.100 0.144 0.000 1.142 177 T CB -0.408 68.528 68.868 0.114 0.000 0.874 177 T HN 0.144 nan 8.240 nan 0.000 0.452 178 D N 0.517 120.977 120.400 0.099 0.000 2.417 178 D HA 0.475 5.115 4.640 0.000 0.000 0.207 178 D C 0.812 177.132 176.300 0.034 0.000 1.075 178 D CA 0.706 54.741 54.000 0.058 0.000 0.851 178 D CB 0.810 41.637 40.800 0.045 0.000 0.976 178 D HN 0.747 nan 8.370 nan 0.000 0.505 179 G N 0.532 109.365 108.800 0.055 0.000 2.629 179 G HA2 -0.191 3.769 3.960 0.000 0.000 0.686 179 G HA3 -0.191 3.769 3.960 0.000 0.000 0.686 179 G C 0.124 174.906 174.900 -0.197 0.000 1.232 179 G CA -0.520 44.575 45.100 -0.008 0.000 0.803 179 G HN 0.105 nan 8.290 nan 0.000 0.638 180 L N 0.859 121.811 121.223 -0.451 0.000 2.046 180 L HA 0.060 4.400 4.340 0.000 0.000 0.208 180 L C 2.924 179.464 176.870 -0.550 0.000 1.077 180 L CA 3.520 57.790 54.840 -0.950 0.000 0.747 180 L CB -0.992 40.406 42.059 -1.102 0.000 0.896 180 L HN 0.871 nan 8.230 nan 0.000 0.432 181 T N -0.267 114.094 114.554 -0.322 0.000 2.652 181 T HA -0.237 4.113 4.350 0.000 0.000 0.267 181 T C 1.909 176.506 174.700 -0.172 0.000 1.039 181 T CA 1.993 63.963 62.100 -0.217 0.000 1.153 181 T CB -0.210 68.575 68.868 -0.137 0.000 0.863 181 T HN 0.356 nan 8.240 nan 0.000 0.428 182 K N 0.892 121.214 120.400 -0.130 0.000 2.057 182 K HA 0.061 4.381 4.320 0.000 0.000 0.206 182 K C 2.719 179.281 176.600 -0.063 0.000 1.050 182 K CA 1.097 57.340 56.287 -0.074 0.000 0.935 182 K CB -0.304 32.175 32.500 -0.036 0.000 0.715 182 K HN 0.288 nan 8.250 nan 0.000 0.439 183 A N 0.979 123.743 122.820 -0.094 0.000 1.902 183 A HA -0.165 4.155 4.320 0.000 0.000 0.217 183 A C 2.223 179.832 177.584 0.041 0.000 1.181 183 A CA 2.079 54.112 52.037 -0.006 0.000 0.623 183 A CB -0.940 18.032 19.000 -0.048 0.000 0.818 183 A HN 0.251 nan 8.150 nan 0.000 0.443 184 T N 0.338 114.825 114.554 -0.111 0.000 2.737 184 T HA -0.141 4.209 4.350 0.000 0.000 0.265 184 T C 1.751 176.301 174.700 -0.250 0.000 1.038 184 T CA 1.631 63.618 62.100 -0.188 0.000 1.144 184 T CB -0.552 68.102 68.868 -0.356 0.000 0.866 184 T HN 0.688 nan 8.240 nan 0.000 0.434 185 N N 0.433 119.042 118.700 -0.151 0.000 2.104 185 N HA -0.121 4.619 4.740 0.000 0.000 0.190 185 N C 2.127 177.639 175.510 0.003 0.000 1.024 185 N CA 0.845 53.853 53.050 -0.070 0.000 0.853 185 N CB -0.070 38.389 38.487 -0.048 0.000 1.008 185 N HN 0.278 nan 8.380 nan 0.000 0.424 186 R N 0.861 121.371 120.500 0.016 0.000 2.062 186 R HA -0.075 4.265 4.340 0.000 0.000 0.229 186 R C 2.200 178.554 176.300 0.088 0.000 1.128 186 R CA 0.893 57.027 56.100 0.057 0.000 0.960 186 R CB -0.310 30.022 30.300 0.053 0.000 0.855 186 R HN 0.138 nan 8.270 nan 0.000 0.432 187 L N 0.701 121.967 121.223 0.071 0.000 2.017 187 L HA -0.155 4.185 4.340 0.000 0.000 0.208 187 L C 1.771 178.773 176.870 0.221 0.000 1.073 187 L CA 1.955 56.837 54.840 0.071 0.000 0.745 187 L CB -0.614 41.404 42.059 -0.069 0.000 0.894 187 L HN 0.269 nan 8.230 nan 0.000 0.432 188 H N -0.783 118.291 119.070 0.006 0.000 2.545 188 H HA 0.182 4.738 4.556 0.000 0.000 0.282 188 H C 1.996 177.353 175.328 0.049 0.000 1.020 188 H CA 0.669 56.728 56.048 0.018 0.000 1.243 188 H CB -0.370 29.397 29.762 0.008 0.000 1.377 188 H HN 0.471 nan 8.280 nan 0.000 0.581 189 A N -0.053 122.881 122.820 0.191 0.000 2.178 189 A HA 0.036 4.356 4.320 0.000 0.000 0.211 189 A C 0.525 178.203 177.584 0.156 0.000 1.157 189 A CA -0.402 51.717 52.037 0.136 0.000 0.780 189 A CB -0.554 18.511 19.000 0.108 0.000 0.828 189 A HN 0.223 nan 8.150 nan 0.000 0.476 190 F N 1.693 121.658 119.950 0.025 0.000 2.533 190 F HA 0.263 4.790 4.527 0.000 0.000 0.378 190 F C 1.013 176.813 175.800 -0.000 0.000 1.070 190 F CA 0.177 58.184 58.000 0.011 0.000 1.172 190 F CB 0.331 39.334 39.000 0.005 0.000 1.085 190 F HN 0.238 nan 8.300 nan 0.000 0.552 191 K N 2.080 122.259 120.400 -0.368 0.000 3.587 191 K HA -0.244 4.076 4.320 0.000 0.000 0.294 191 K C 0.911 177.435 176.600 -0.125 0.000 1.279 191 K CA 1.151 57.258 56.287 -0.300 0.000 1.004 191 K CB -1.931 30.403 32.500 -0.276 0.000 1.276 191 K HN 0.625 nan 8.250 nan 0.000 0.459 192 A N 0.498 123.283 122.820 -0.058 0.000 2.147 192 A HA 0.045 4.365 4.320 0.000 0.000 0.211 192 A C 1.048 178.620 177.584 -0.019 0.000 1.160 192 A CA 0.868 52.890 52.037 -0.025 0.000 0.781 192 A CB 0.298 19.303 19.000 0.008 0.000 0.842 192 A HN 0.324 nan 8.150 nan 0.000 0.475 193 Q N 0.000 119.786 119.800 -0.023 0.000 2.315 193 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 193 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 193 Q CB 0.000 28.744 28.738 0.009 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481