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 2z68_1_A DATA FIRST_RESID 7 DATA SEQUENCE GLAVELKQST AQAHEKAEHS TFMSDLLKGR LGVAEFTRLQ EQAWLFYTAL DATA SEQUENCE EQAVDAVRAS GFAESLLDPA LNRAEVLARD LDKLNGSSEW RSRITASPAV DATA SEQUENCE IDYVNRLEEI RDNVDGPALV AHHYVRYLGD LSGGQVIARM MQRHYGVDPE DATA SEQUENCE ALGFYHFEGI AKLKVYKDEY REKLNNLELS DEQREHLLKE ATDAFVFNHQ DATA SEQUENCE VFADLGKGL 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 7 G C 0.000 174.903 174.900 0.005 0.000 0.946 7 G CA 0.000 45.104 45.100 0.007 0.000 0.502 8 L N 0.802 122.022 121.223 -0.004 0.000 2.083 8 L HA 0.179 4.523 4.340 0.007 0.000 0.209 8 L C 3.023 179.877 176.870 -0.026 0.000 1.083 8 L CA 3.373 58.202 54.840 -0.019 0.000 0.752 8 L CB -0.716 41.326 42.059 -0.028 0.000 0.899 8 L HN 0.842 nan 8.230 nan 0.000 0.433 9 A N -1.304 121.522 122.820 0.009 0.000 1.902 9 A HA -0.138 4.186 4.320 0.007 0.000 0.217 9 A C 2.246 179.866 177.584 0.060 0.000 1.181 9 A CA 1.961 54.028 52.037 0.051 0.000 0.623 9 A CB -1.024 18.044 19.000 0.115 0.000 0.818 9 A HN 0.292 nan 8.150 nan 0.000 0.443 10 V N -0.128 119.816 119.914 0.050 0.000 2.358 10 V HA -0.242 3.882 4.120 0.007 0.000 0.246 10 V C 2.497 178.613 176.094 0.037 0.000 1.047 10 V CA 2.234 64.565 62.300 0.052 0.000 1.035 10 V CB -0.677 31.171 31.823 0.041 0.000 0.658 10 V HN 0.769 nan 8.190 nan 0.000 0.452 11 E N 0.001 120.210 120.200 0.014 0.000 2.077 11 E HA -0.215 4.139 4.350 0.007 0.000 0.193 11 E C 2.258 178.857 176.600 -0.001 0.000 0.989 11 E CA 1.202 57.606 56.400 0.006 0.000 0.800 11 E CB -0.128 29.570 29.700 -0.003 0.000 0.746 11 E HN 0.539 nan 8.360 nan 0.000 0.452 12 L N 0.512 121.709 121.223 -0.043 0.000 2.012 12 L HA -0.261 4.083 4.340 0.007 0.000 0.210 12 L C 2.995 179.900 176.870 0.058 0.000 1.073 12 L CA 2.208 56.992 54.840 -0.093 0.000 0.748 12 L CB -0.613 41.199 42.059 -0.411 0.000 0.891 12 L HN 0.193 nan 8.230 nan 0.000 0.431 13 K N -0.293 120.179 120.400 0.119 0.000 2.026 13 K HA -0.263 4.062 4.320 0.007 0.000 0.208 13 K C 1.916 178.582 176.600 0.111 0.000 1.048 13 K CA 1.854 58.252 56.287 0.186 0.000 0.929 13 K CB -1.018 31.589 32.500 0.179 0.000 0.713 13 K HN 0.526 nan 8.250 nan 0.000 0.439 14 Q N -0.162 119.680 119.800 0.069 0.000 2.050 14 Q HA -0.151 4.193 4.340 0.007 0.000 0.202 14 Q C 2.445 178.467 176.000 0.037 0.000 0.980 14 Q CA 2.034 57.862 55.803 0.043 0.000 0.840 14 Q CB -0.278 28.479 28.738 0.031 0.000 0.898 14 Q HN 0.597 nan 8.270 nan 0.000 0.424 15 S N -0.482 115.242 115.700 0.039 0.000 2.402 15 S HA -0.101 4.373 4.470 0.007 0.000 0.229 15 S C 1.747 176.374 174.600 0.044 0.000 1.021 15 S CA 1.658 59.877 58.200 0.033 0.000 0.974 15 S CB -0.264 62.951 63.200 0.025 0.000 0.800 15 S HN 0.714 nan 8.310 nan 0.000 0.484 16 T N -1.379 113.218 114.554 0.072 0.000 3.122 16 T HA 0.543 4.897 4.350 0.007 0.000 0.250 16 T C 1.584 176.264 174.700 -0.033 0.000 1.067 16 T CA 0.545 62.687 62.100 0.069 0.000 0.966 16 T CB 0.174 69.176 68.868 0.224 0.000 1.002 16 T HN 0.302 nan 8.240 nan 0.000 0.542 17 A N 1.977 124.794 122.820 -0.005 0.000 1.883 17 A HA -0.194 4.130 4.320 0.007 0.000 0.217 17 A C 2.426 179.975 177.584 -0.058 0.000 1.186 17 A CA 1.864 53.881 52.037 -0.033 0.000 0.624 17 A CB -0.862 18.130 19.000 -0.014 0.000 0.822 17 A HN 0.624 nan 8.150 nan 0.000 0.444 18 Q N -0.682 119.098 119.800 -0.033 0.000 2.046 18 Q HA -0.091 4.253 4.340 0.007 0.000 0.200 18 Q C 2.174 178.164 176.000 -0.018 0.000 0.975 18 Q CA 1.604 57.395 55.803 -0.020 0.000 0.836 18 Q CB -0.333 28.402 28.738 -0.005 0.000 0.896 18 Q HN 0.576 nan 8.270 nan 0.000 0.428 19 A N -0.097 122.707 122.820 -0.026 0.000 1.929 19 A HA -0.203 4.122 4.320 0.007 0.000 0.216 19 A C 1.857 179.395 177.584 -0.077 0.000 1.176 19 A CA 1.512 53.551 52.037 0.003 0.000 0.628 19 A CB -0.908 18.122 19.000 0.051 0.000 0.816 19 A HN 0.689 nan 8.150 nan 0.000 0.444 20 H N -1.011 117.758 119.070 -0.501 0.000 2.326 20 H HA -0.159 4.401 4.556 0.007 0.000 0.301 20 H C 2.232 177.372 175.328 -0.313 0.000 1.081 20 H CA 1.494 57.059 56.048 -0.804 0.000 1.334 20 H CB 0.130 29.236 29.762 -1.093 0.000 1.385 20 H HN 0.508 nan 8.280 nan 0.000 0.504 21 E N 0.868 120.991 120.200 -0.127 0.000 2.070 21 E HA -0.227 4.127 4.350 0.007 0.000 0.197 21 E C 2.469 179.124 176.600 0.090 0.000 1.004 21 E CA 2.514 58.889 56.400 -0.042 0.000 0.805 21 E CB -0.294 29.400 29.700 -0.010 0.000 0.744 21 E HN 0.492 nan 8.360 nan 0.000 0.451 22 K N 0.343 120.770 120.400 0.044 0.000 2.103 22 K HA 0.043 4.367 4.320 0.007 0.000 0.207 22 K C 2.321 178.766 176.600 -0.258 0.000 1.048 22 K CA 1.736 58.032 56.287 0.015 0.000 0.930 22 K CB -1.296 31.280 32.500 0.126 0.000 0.716 22 K HN 0.365 nan 8.250 nan 0.000 0.444 23 A N 1.167 123.904 122.820 -0.138 0.000 2.019 23 A HA -0.126 4.198 4.320 0.007 0.000 0.219 23 A C 2.004 179.629 177.584 0.069 0.000 1.164 23 A CA 1.565 53.561 52.037 -0.068 0.000 0.644 23 A CB -0.143 18.994 19.000 0.229 0.000 0.805 23 A HN 0.700 nan 8.150 nan 0.000 0.449 24 E N -1.010 119.173 120.200 -0.028 0.000 2.489 24 E HA -0.005 4.349 4.350 0.007 0.000 0.193 24 E C 0.008 176.348 176.600 -0.434 0.000 1.057 24 E CA 0.092 56.383 56.400 -0.183 0.000 0.866 24 E CB 0.045 29.566 29.700 -0.297 0.000 0.916 24 E HN 0.672 nan 8.360 nan 0.000 0.500 25 H N 0.031 119.054 119.070 -0.079 0.000 2.467 25 H HA 0.124 4.684 4.556 0.007 0.000 0.275 25 H C 0.269 175.577 175.328 -0.033 0.000 1.131 25 H CA -0.137 55.874 56.048 -0.061 0.000 0.989 25 H CB 0.313 30.046 29.762 -0.049 0.000 1.696 25 H HN 0.020 nan 8.280 nan 0.000 0.574 26 S N -0.166 115.553 115.700 0.032 0.000 2.572 26 S HA 0.008 4.482 4.470 0.007 0.000 0.279 26 S C 1.407 176.073 174.600 0.110 0.000 1.341 26 S CA -0.168 58.119 58.200 0.146 0.000 1.043 26 S CB 1.620 64.978 63.200 0.263 0.000 0.887 26 S HN 0.165 nan 8.310 nan 0.000 0.516 27 T N 2.056 116.708 114.554 0.164 0.000 2.788 27 T HA -0.074 4.280 4.350 0.007 0.000 0.268 27 T C 1.133 175.895 174.700 0.104 0.000 1.044 27 T CA 1.566 63.737 62.100 0.117 0.000 1.139 27 T CB -0.579 68.367 68.868 0.130 0.000 0.867 27 T HN 0.660 nan 8.240 nan 0.000 0.454 28 F N 1.844 121.813 119.950 0.031 0.000 2.075 28 F HA -0.096 4.433 4.527 0.004 0.000 0.297 28 F C 2.106 177.864 175.800 -0.070 0.000 1.113 28 F CA 1.291 59.298 58.000 0.012 0.000 1.218 28 F CB -0.302 38.744 39.000 0.077 0.000 0.984 28 F HN -0.006 nan 8.300 nan 0.000 0.472 29 M N -0.459 119.024 119.600 -0.195 0.000 2.229 29 M HA -0.139 4.346 4.480 0.007 0.000 0.264 29 M C 2.549 178.703 176.300 -0.243 0.000 1.063 29 M CA 1.473 56.558 55.300 -0.357 0.000 1.114 29 M CB -1.696 30.605 32.600 -0.499 0.000 1.387 29 M HN 0.329 nan 8.290 nan 0.000 0.420 30 S N 0.715 116.325 115.700 -0.151 0.000 2.356 30 S HA -0.168 4.306 4.470 0.007 0.000 0.223 30 S C 1.513 176.043 174.600 -0.118 0.000 1.032 30 S CA 1.657 59.800 58.200 -0.095 0.000 1.005 30 S CB -0.104 63.079 63.200 -0.028 0.000 0.867 30 S HN 0.371 nan 8.310 nan 0.000 0.449 31 D N 0.819 121.135 120.400 -0.140 0.000 2.117 31 D HA -0.041 4.603 4.640 0.007 0.000 0.198 31 D C 1.914 178.107 176.300 -0.179 0.000 0.982 31 D CA 0.739 54.654 54.000 -0.141 0.000 0.828 31 D CB -0.530 40.201 40.800 -0.115 0.000 0.967 31 D HN 0.340 nan 8.370 nan 0.000 0.464 32 L N 0.565 121.609 121.223 -0.297 0.000 2.017 32 L HA -0.110 4.235 4.340 0.007 0.000 0.208 32 L C 2.153 179.003 176.870 -0.034 0.000 1.073 32 L CA 1.437 56.153 54.840 -0.206 0.000 0.745 32 L CB -0.399 41.405 42.059 -0.424 0.000 0.894 32 L HN 0.010 nan 8.230 nan 0.000 0.432 33 L N -1.034 120.135 121.223 -0.090 0.000 2.291 33 L HA -0.143 4.201 4.340 0.007 0.000 0.214 33 L C 2.088 178.930 176.870 -0.047 0.000 1.120 33 L CA 0.891 55.713 54.840 -0.029 0.000 0.799 33 L CB -0.449 41.582 42.059 -0.047 0.000 0.925 33 L HN 0.235 nan 8.230 nan 0.000 0.446 34 K N -0.016 120.279 120.400 -0.174 0.000 2.444 34 K HA 0.156 4.480 4.320 0.007 0.000 0.193 34 K C 1.109 177.310 176.600 -0.664 0.000 1.024 34 K CA 0.534 56.669 56.287 -0.254 0.000 1.077 34 K CB 0.418 32.832 32.500 -0.143 0.000 0.833 34 K HN 0.329 nan 8.250 nan 0.000 0.517 35 G N 1.923 110.191 108.800 -0.886 0.000 2.137 35 G HA2 -0.290 3.675 3.960 0.007 0.000 0.237 35 G HA3 -0.290 3.675 3.960 0.007 0.000 0.237 35 G C 0.547 175.303 174.900 -0.241 0.000 1.002 35 G CA 0.052 44.551 45.100 -1.001 0.000 0.702 35 G HN 0.317 nan 8.290 nan 0.000 0.515 36 R N -0.937 119.497 120.500 -0.111 0.000 2.300 36 R HA 0.436 4.780 4.340 0.007 0.000 0.199 36 R C 1.758 178.065 176.300 0.013 0.000 0.920 36 R CA 0.297 56.372 56.100 -0.042 0.000 1.046 36 R CB 0.137 30.398 30.300 -0.065 0.000 0.984 36 R HN 0.483 nan 8.270 nan 0.000 0.493 37 L N -1.696 119.562 121.223 0.058 0.000 2.694 37 L HA 0.602 4.946 4.340 0.007 0.000 0.198 37 L C 0.782 177.566 176.870 -0.143 0.000 1.903 37 L CA -0.649 54.155 54.840 -0.060 0.000 2.945 37 L CB 0.248 42.205 42.059 -0.170 0.000 2.882 37 L HN 0.099 nan 8.230 nan 0.000 0.702 38 G N -1.482 106.988 108.800 -0.550 0.000 2.550 38 G HA2 0.319 4.284 3.960 0.007 0.000 0.293 38 G HA3 0.319 4.284 3.960 0.007 0.000 0.293 38 G C -0.318 174.123 174.900 -0.765 0.000 1.402 38 G CA -0.015 44.691 45.100 -0.657 0.000 0.784 38 G HN 0.140 nan 8.290 nan 0.000 0.482 39 V N 0.779 120.459 119.914 -0.391 0.000 2.469 39 V HA -0.064 4.061 4.120 0.007 0.000 0.251 39 V C 2.970 179.053 176.094 -0.019 0.000 1.064 39 V CA 3.595 65.834 62.300 -0.102 0.000 1.066 39 V CB -0.715 31.145 31.823 0.061 0.000 0.667 39 V HN 1.205 nan 8.190 nan 0.000 0.461 40 A N -0.425 122.364 122.820 -0.052 0.000 1.892 40 A HA -0.272 4.052 4.320 0.007 0.000 0.218 40 A C 1.986 179.570 177.584 -0.001 0.000 1.188 40 A CA 2.226 54.249 52.037 -0.022 0.000 0.631 40 A CB -0.620 18.370 19.000 -0.016 0.000 0.822 40 A HN 0.623 nan 8.150 nan 0.000 0.447 41 E N -1.138 119.064 120.200 0.003 0.000 2.106 41 E HA -0.085 4.270 4.350 0.007 0.000 0.192 41 E C 1.609 178.342 176.600 0.221 0.000 0.984 41 E CA 1.037 57.521 56.400 0.139 0.000 0.806 41 E CB -0.445 29.343 29.700 0.146 0.000 0.750 41 E HN 0.655 nan 8.360 nan 0.000 0.458 42 F N 1.362 121.289 119.950 -0.039 0.000 2.126 42 F HA -0.222 4.309 4.527 0.006 0.000 0.299 42 F C 1.944 177.762 175.800 0.030 0.000 1.096 42 F CA 1.670 59.687 58.000 0.029 0.000 1.255 42 F CB -0.632 38.358 39.000 -0.017 0.000 0.997 42 F HN -0.060 nan 8.300 nan 0.000 0.479 43 T N 1.215 115.644 114.554 -0.207 0.000 2.777 43 T HA -0.136 4.219 4.350 0.007 0.000 0.266 43 T C 2.047 176.582 174.700 -0.276 0.000 1.040 43 T CA 1.194 63.096 62.100 -0.330 0.000 1.141 43 T CB -0.180 68.585 68.868 -0.172 0.000 0.868 43 T HN 0.132 nan 8.240 nan 0.000 0.444 44 R N 0.962 121.387 120.500 -0.125 0.000 2.091 44 R HA 0.025 4.369 4.340 0.007 0.000 0.238 44 R C 2.389 178.626 176.300 -0.105 0.000 1.136 44 R CA 0.804 56.852 56.100 -0.087 0.000 0.959 44 R CB -1.361 28.927 30.300 -0.019 0.000 0.856 44 R HN 0.352 nan 8.270 nan 0.000 0.437 45 L N 1.672 122.862 121.223 -0.056 0.000 2.012 45 L HA -0.173 4.172 4.340 0.007 0.000 0.210 45 L C 2.058 178.820 176.870 -0.180 0.000 1.073 45 L CA 1.865 56.701 54.840 -0.006 0.000 0.748 45 L CB -0.519 41.684 42.059 0.239 0.000 0.891 45 L HN 0.040 nan 8.230 nan 0.000 0.431 46 Q N -0.014 119.541 119.800 -0.408 0.000 2.167 46 Q HA -0.184 4.160 4.340 0.007 0.000 0.202 46 Q C 2.149 177.899 176.000 -0.416 0.000 0.970 46 Q CA 1.699 57.181 55.803 -0.534 0.000 0.855 46 Q CB -0.278 28.017 28.738 -0.739 0.000 0.911 46 Q HN 0.696 nan 8.270 nan 0.000 0.438 47 E N 0.328 120.324 120.200 -0.340 0.000 2.051 47 E HA -0.185 4.169 4.350 0.007 0.000 0.192 47 E C 2.079 178.634 176.600 -0.075 0.000 0.991 47 E CA 0.825 57.095 56.400 -0.216 0.000 0.799 47 E CB 0.105 29.708 29.700 -0.161 0.000 0.748 47 E HN 0.257 nan 8.360 nan 0.000 0.449 48 Q N 0.068 119.809 119.800 -0.098 0.000 2.079 48 Q HA -0.098 4.247 4.340 0.007 0.000 0.200 48 Q C 2.193 178.008 176.000 -0.308 0.000 0.974 48 Q CA 1.377 57.146 55.803 -0.056 0.000 0.840 48 Q CB -0.403 28.358 28.738 0.038 0.000 0.898 48 Q HN 0.270 nan 8.270 nan 0.000 0.430 49 A N -0.141 122.371 122.820 -0.514 0.000 1.902 49 A HA -0.187 4.137 4.320 0.007 0.000 0.217 49 A C 1.906 179.056 177.584 -0.723 0.000 1.181 49 A CA 1.301 52.665 52.037 -1.122 0.000 0.623 49 A CB -1.115 17.486 19.000 -0.665 0.000 0.818 49 A HN 0.537 nan 8.150 nan 0.000 0.443 50 W N 0.760 121.755 121.300 -0.508 0.000 2.338 50 W HA -0.198 4.466 4.660 0.008 0.000 0.304 50 W C 1.755 178.159 176.519 -0.192 0.000 1.212 50 W CA 2.035 59.206 57.345 -0.289 0.000 1.264 50 W CB -0.286 29.036 29.460 -0.231 0.000 1.142 50 W HN 0.277 nan 8.180 nan 0.000 0.512 51 L N -0.079 121.072 121.223 -0.120 0.000 2.017 51 L HA -0.227 4.117 4.340 0.007 0.000 0.208 51 L C 2.599 179.287 176.870 -0.304 0.000 1.073 51 L CA 2.034 56.755 54.840 -0.198 0.000 0.745 51 L CB -1.406 40.654 42.059 0.001 0.000 0.894 51 L HN 0.169 nan 8.230 nan 0.000 0.432 52 F N -2.345 117.435 119.950 -0.284 0.000 2.293 52 F HA -0.061 4.470 4.527 0.006 0.000 0.297 52 F C 2.206 177.691 175.800 -0.525 0.000 1.089 52 F CA 0.323 58.009 58.000 -0.523 0.000 1.377 52 F CB -1.355 37.151 39.000 -0.823 0.000 1.051 52 F HN -0.120 nan 8.300 nan 0.000 0.511 53 Y N 1.666 121.729 120.300 -0.396 0.000 2.224 53 Y HA -0.167 4.386 4.550 0.006 0.000 0.289 53 Y C 2.692 178.432 175.900 -0.266 0.000 1.146 53 Y CA 2.110 60.071 58.100 -0.231 0.000 1.182 53 Y CB -1.054 37.286 38.460 -0.199 0.000 0.983 53 Y HN 0.125 nan 8.280 nan 0.000 0.524 54 T N -0.300 114.049 114.554 -0.341 0.000 2.708 54 T HA -0.254 4.100 4.350 0.007 0.000 0.266 54 T C 2.210 176.762 174.700 -0.248 0.000 1.037 54 T CA 1.448 63.303 62.100 -0.408 0.000 1.146 54 T CB -0.637 67.761 68.868 -0.784 0.000 0.865 54 T HN 0.452 nan 8.240 nan 0.000 0.435 55 A N 1.257 123.920 122.820 -0.262 0.000 1.902 55 A HA -0.013 4.311 4.320 0.007 0.000 0.217 55 A C 2.245 179.720 177.584 -0.182 0.000 1.181 55 A CA 1.362 53.269 52.037 -0.218 0.000 0.623 55 A CB -0.858 17.987 19.000 -0.259 0.000 0.818 55 A HN 0.412 nan 8.150 nan 0.000 0.443 56 L N 0.232 121.335 121.223 -0.200 0.000 2.012 56 L HA -0.186 4.158 4.340 0.007 0.000 0.210 56 L C 2.068 178.953 176.870 0.025 0.000 1.073 56 L CA 2.599 57.364 54.840 -0.125 0.000 0.748 56 L CB -0.714 41.242 42.059 -0.171 0.000 0.891 56 L HN 0.537 nan 8.230 nan 0.000 0.431 57 E N -1.224 119.010 120.200 0.057 0.000 2.208 57 E HA -0.201 4.153 4.350 0.007 0.000 0.193 57 E C 2.131 178.765 176.600 0.057 0.000 0.988 57 E CA 0.881 57.353 56.400 0.119 0.000 0.828 57 E CB -0.076 29.712 29.700 0.147 0.000 0.763 57 E HN 0.654 nan 8.360 nan 0.000 0.478 58 Q N 0.389 120.188 119.800 -0.003 0.000 2.084 58 Q HA -0.166 4.178 4.340 0.007 0.000 0.202 58 Q C 2.272 178.273 176.000 0.001 0.000 0.978 58 Q CA 1.454 57.249 55.803 -0.012 0.000 0.844 58 Q CB -0.179 28.530 28.738 -0.048 0.000 0.898 58 Q HN 0.244 nan 8.270 nan 0.000 0.426 59 A N 0.355 123.170 122.820 -0.009 0.000 1.877 59 A HA -0.147 4.177 4.320 0.007 0.000 0.216 59 A C 2.354 179.973 177.584 0.059 0.000 1.186 59 A CA 1.409 53.448 52.037 0.004 0.000 0.620 59 A CB -0.778 18.201 19.000 -0.035 0.000 0.822 59 A HN 0.214 nan 8.150 nan 0.000 0.443 60 V N 0.774 120.755 119.914 0.111 0.000 2.287 60 V HA -0.282 3.842 4.120 0.007 0.000 0.248 60 V C 2.216 178.372 176.094 0.104 0.000 1.053 60 V CA 2.381 64.776 62.300 0.159 0.000 1.027 60 V CB -0.924 31.052 31.823 0.256 0.000 0.646 60 V HN 0.496 nan 8.190 nan 0.000 0.447 61 D N 0.399 120.847 120.400 0.081 0.000 2.123 61 D HA -0.157 4.487 4.640 0.007 0.000 0.196 61 D C 2.228 178.555 176.300 0.046 0.000 0.992 61 D CA 1.768 55.803 54.000 0.058 0.000 0.833 61 D CB -0.425 40.401 40.800 0.043 0.000 0.954 61 D HN 0.450 nan 8.370 nan 0.000 0.455 62 A N 0.449 123.292 122.820 0.037 0.000 1.877 62 A HA -0.145 4.180 4.320 0.007 0.000 0.216 62 A C 2.545 180.152 177.584 0.038 0.000 1.186 62 A CA 1.437 53.490 52.037 0.027 0.000 0.620 62 A CB -0.774 18.233 19.000 0.012 0.000 0.822 62 A HN 0.160 nan 8.150 nan 0.000 0.443 63 V N -0.017 119.928 119.914 0.053 0.000 2.358 63 V HA -0.210 3.914 4.120 0.007 0.000 0.246 63 V C 2.636 178.793 176.094 0.104 0.000 1.047 63 V CA 2.095 64.440 62.300 0.076 0.000 1.035 63 V CB -0.808 31.073 31.823 0.096 0.000 0.658 63 V HN 0.635 nan 8.190 nan 0.000 0.452 64 R N 0.422 120.972 120.500 0.084 0.000 2.091 64 R HA -0.180 4.165 4.340 0.007 0.000 0.238 64 R C 2.270 178.603 176.300 0.054 0.000 1.136 64 R CA 1.762 57.901 56.100 0.065 0.000 0.959 64 R CB -0.435 29.896 30.300 0.051 0.000 0.856 64 R HN 0.483 nan 8.270 nan 0.000 0.437 65 A N 0.459 123.307 122.820 0.047 0.000 2.019 65 A HA -0.150 4.174 4.320 0.007 0.000 0.219 65 A C 2.069 179.676 177.584 0.040 0.000 1.164 65 A CA 1.786 53.845 52.037 0.037 0.000 0.644 65 A CB -0.504 18.513 19.000 0.029 0.000 0.805 65 A HN 0.605 nan 8.150 nan 0.000 0.449 66 S N -1.503 114.229 115.700 0.053 0.000 2.515 66 S HA 0.304 4.778 4.470 0.007 0.000 0.231 66 S C 1.431 176.078 174.600 0.079 0.000 0.987 66 S CA 1.153 59.388 58.200 0.058 0.000 0.936 66 S CB -0.580 62.654 63.200 0.056 0.000 0.766 66 S HN 1.983 nan 8.310 nan 0.000 0.528 67 G N 0.525 109.374 108.800 0.081 0.000 2.149 67 G HA2 -0.261 3.703 3.960 0.007 0.000 0.235 67 G HA3 -0.261 3.703 3.960 0.007 0.000 0.235 67 G C -0.284 174.678 174.900 0.103 0.000 1.018 67 G CA 0.114 45.254 45.100 0.067 0.000 0.728 67 G HN 0.658 nan 8.290 nan 0.000 0.508 68 F N 0.848 120.788 119.950 -0.018 0.000 2.420 68 F HA 0.571 5.102 4.527 0.007 0.000 0.342 68 F C 1.008 176.783 175.800 -0.042 0.000 1.113 68 F CA 0.169 58.155 58.000 -0.023 0.000 1.059 68 F CB 1.393 40.386 39.000 -0.011 0.000 1.128 68 F HN 1.337 nan 8.300 nan 0.000 0.475 69 A N 3.925 126.380 122.820 -0.608 0.000 2.783 69 A HA -0.299 4.025 4.320 0.007 0.000 0.292 69 A C 1.601 179.058 177.584 -0.213 0.000 1.495 69 A CA 1.452 53.223 52.037 -0.443 0.000 0.787 69 A CB -2.404 16.357 19.000 -0.399 0.000 1.017 69 A HN 0.957 nan 8.150 nan 0.000 0.516 70 E N 0.143 120.254 120.200 -0.148 0.000 2.070 70 E HA -0.253 4.101 4.350 0.007 0.000 0.197 70 E C 2.383 178.926 176.600 -0.095 0.000 1.004 70 E CA 1.807 58.157 56.400 -0.083 0.000 0.805 70 E CB -0.203 29.465 29.700 -0.053 0.000 0.744 70 E HN 1.214 nan 8.360 nan 0.000 0.451 71 S N 0.780 116.407 115.700 -0.121 0.000 2.419 71 S HA -0.148 4.326 4.470 0.007 0.000 0.233 71 S C 2.018 176.532 174.600 -0.143 0.000 1.016 71 S CA 0.701 58.834 58.200 -0.113 0.000 0.974 71 S CB -0.225 62.903 63.200 -0.120 0.000 0.786 71 S HN 0.149 nan 8.310 nan 0.000 0.492 72 L N 1.065 122.161 121.223 -0.211 0.000 2.093 72 L HA 0.294 4.639 4.340 0.007 0.000 0.208 72 L C 1.128 177.874 176.870 -0.207 0.000 1.085 72 L CA 1.369 56.032 54.840 -0.295 0.000 0.755 72 L CB -0.433 41.380 42.059 -0.411 0.000 0.904 72 L HN 0.361 nan 8.230 nan 0.000 0.435 73 L N 1.090 122.204 121.223 -0.181 0.000 2.583 73 L HA 0.108 4.452 4.340 0.007 0.000 0.239 73 L C -0.224 176.670 176.870 0.040 0.000 1.347 73 L CA -0.389 54.389 54.840 -0.104 0.000 1.246 73 L CB -0.977 41.035 42.059 -0.078 0.000 1.496 73 L HN 0.122 nan 8.230 nan 0.000 0.413 74 D N 2.776 123.236 120.400 0.099 0.000 2.382 74 D HA 0.053 4.698 4.640 0.007 0.000 0.259 74 D C -1.190 175.161 176.300 0.086 0.000 1.224 74 D CA -1.887 52.181 54.000 0.113 0.000 0.894 74 D CB 1.417 42.346 40.800 0.215 0.000 1.127 74 D HN 0.081 nan 8.370 nan 0.000 0.487 75 P HA -0.115 nan 4.420 nan 0.000 0.223 75 P C 0.897 178.230 177.300 0.053 0.000 1.144 75 P CA 0.738 63.871 63.100 0.056 0.000 0.783 75 P CB 0.067 31.799 31.700 0.053 0.000 0.771 76 A N -0.414 122.446 122.820 0.066 0.000 2.125 76 A HA -0.089 4.235 4.320 0.007 0.000 0.219 76 A C 2.122 179.766 177.584 0.101 0.000 1.156 76 A CA 0.940 53.021 52.037 0.072 0.000 0.671 76 A CB -1.411 17.632 19.000 0.072 0.000 0.794 76 A HN 0.191 nan 8.150 nan 0.000 0.459 77 L N -0.557 120.694 121.223 0.046 0.000 2.418 77 L HA -0.017 4.328 4.340 0.007 0.000 0.218 77 L C 0.367 177.280 176.870 0.073 0.000 1.125 77 L CA -0.172 54.694 54.840 0.043 0.000 0.835 77 L CB -0.589 41.235 42.059 -0.391 0.000 0.953 77 L HN 0.368 nan 8.230 nan 0.000 0.454 78 N N 0.790 119.514 118.700 0.041 0.000 2.294 78 N HA -0.088 4.657 4.740 0.007 0.000 0.263 78 N C 0.762 176.330 175.510 0.096 0.000 1.281 78 N CA -0.127 52.992 53.050 0.116 0.000 0.846 78 N CB 0.533 39.073 38.487 0.088 0.000 1.061 78 N HN 0.140 nan 8.380 nan 0.000 0.478 79 R N 2.073 122.656 120.500 0.137 0.000 2.316 79 R HA 0.116 4.460 4.340 0.007 0.000 0.201 79 R C 1.666 177.968 176.300 0.003 0.000 0.888 79 R CA 0.171 56.242 56.100 -0.050 0.000 1.041 79 R CB -0.516 29.591 30.300 -0.321 0.000 1.115 79 R HN 0.594 nan 8.270 nan 0.000 0.559 80 A N 1.783 124.642 122.820 0.066 0.000 1.883 80 A HA -0.178 4.146 4.320 0.007 0.000 0.217 80 A C 1.840 179.579 177.584 0.259 0.000 1.186 80 A CA 1.441 53.528 52.037 0.083 0.000 0.624 80 A CB -0.166 18.806 19.000 -0.046 0.000 0.822 80 A HN 0.097 nan 8.150 nan 0.000 0.444 81 E N -0.274 120.036 120.200 0.184 0.000 2.107 81 E HA -0.075 4.280 4.350 0.007 0.000 0.191 81 E C 2.236 178.918 176.600 0.137 0.000 0.982 81 E CA 1.101 57.617 56.400 0.193 0.000 0.809 81 E CB -0.707 29.070 29.700 0.128 0.000 0.756 81 E HN 0.377 nan 8.360 nan 0.000 0.459 82 V N 1.603 121.562 119.914 0.076 0.000 2.287 82 V HA -0.247 3.877 4.120 0.007 0.000 0.248 82 V C 2.566 178.679 176.094 0.033 0.000 1.053 82 V CA 1.427 63.743 62.300 0.027 0.000 1.027 82 V CB -0.511 31.282 31.823 -0.049 0.000 0.646 82 V HN 0.192 nan 8.190 nan 0.000 0.447 83 L N -0.255 121.003 121.223 0.058 0.000 2.046 83 L HA -0.189 4.156 4.340 0.007 0.000 0.208 83 L C 2.698 179.495 176.870 -0.122 0.000 1.077 83 L CA 1.604 56.425 54.840 -0.031 0.000 0.747 83 L CB -0.689 41.363 42.059 -0.011 0.000 0.896 83 L HN 0.376 nan 8.230 nan 0.000 0.432 84 A N -0.025 122.816 122.820 0.034 0.000 1.892 84 A HA -0.258 4.066 4.320 0.007 0.000 0.218 84 A C 2.341 179.932 177.584 0.011 0.000 1.188 84 A CA 1.810 53.834 52.037 -0.021 0.000 0.631 84 A CB -0.544 18.614 19.000 0.264 0.000 0.822 84 A HN 0.359 nan 8.150 nan 0.000 0.447 85 R N -0.615 119.905 120.500 0.035 0.000 2.096 85 R HA -0.115 4.229 4.340 0.007 0.000 0.235 85 R C 1.618 177.904 176.300 -0.023 0.000 1.127 85 R CA 1.396 57.513 56.100 0.029 0.000 0.968 85 R CB -0.427 29.895 30.300 0.037 0.000 0.861 85 R HN 0.493 nan 8.270 nan 0.000 0.440 86 D N 0.829 121.188 120.400 -0.068 0.000 2.117 86 D HA -0.127 4.518 4.640 0.007 0.000 0.197 86 D C 1.989 178.169 176.300 -0.200 0.000 0.987 86 D CA 1.051 55.000 54.000 -0.085 0.000 0.829 86 D CB -0.147 40.607 40.800 -0.077 0.000 0.961 86 D HN 0.162 nan 8.370 nan 0.000 0.460 87 L N 0.750 121.720 121.223 -0.422 0.000 2.093 87 L HA -0.151 4.193 4.340 0.007 0.000 0.208 87 L C 1.972 178.560 176.870 -0.471 0.000 1.085 87 L CA 0.868 55.253 54.840 -0.759 0.000 0.755 87 L CB -0.263 40.752 42.059 -1.740 0.000 0.904 87 L HN -0.095 nan 8.230 nan 0.000 0.435 88 D N 0.469 120.810 120.400 -0.100 0.000 2.116 88 D HA -0.193 4.451 4.640 0.007 0.000 0.193 88 D C 2.197 178.522 176.300 0.041 0.000 0.998 88 D CA 1.363 55.453 54.000 0.150 0.000 0.836 88 D CB -0.026 40.868 40.800 0.156 0.000 0.951 88 D HN 0.298 nan 8.370 nan 0.000 0.449 89 K N -0.038 120.359 120.400 -0.006 0.000 2.062 89 K HA 0.011 4.335 4.320 0.007 0.000 0.205 89 K C 2.387 178.985 176.600 -0.003 0.000 1.051 89 K CA 0.405 56.696 56.287 0.006 0.000 0.941 89 K CB -0.079 32.430 32.500 0.016 0.000 0.719 89 K HN 0.116 nan 8.250 nan 0.000 0.440 90 L N 1.289 122.485 121.223 -0.046 0.000 2.027 90 L HA -0.177 4.167 4.340 0.007 0.000 0.206 90 L C 1.904 178.750 176.870 -0.040 0.000 1.074 90 L CA 1.043 55.860 54.840 -0.038 0.000 0.745 90 L CB -0.320 41.682 42.059 -0.094 0.000 0.898 90 L HN 0.231 nan 8.230 nan 0.000 0.433 91 N N -0.348 118.313 118.700 -0.065 0.000 2.446 91 N HA -0.030 4.714 4.740 0.007 0.000 0.179 91 N C 1.481 177.014 175.510 0.039 0.000 1.054 91 N CA 1.109 54.156 53.050 -0.005 0.000 0.905 91 N CB 0.520 39.028 38.487 0.035 0.000 0.973 91 N HN 0.439 nan 8.380 nan 0.000 0.448 92 G N 0.588 109.412 108.800 0.040 0.000 2.184 92 G HA2 -0.283 3.682 3.960 0.007 0.000 0.264 92 G HA3 -0.283 3.682 3.960 0.007 0.000 0.264 92 G C 0.183 175.112 174.900 0.049 0.000 0.975 92 G CA 0.934 46.057 45.100 0.040 0.000 0.642 92 G HN 0.709 nan 8.290 nan 0.000 0.536 93 S N -2.465 113.284 115.700 0.082 0.000 2.703 93 S HA 0.685 5.159 4.470 0.007 0.000 0.273 93 S C 0.716 175.376 174.600 0.101 0.000 1.178 93 S CA 0.741 58.978 58.200 0.062 0.000 0.838 93 S CB 0.856 64.072 63.200 0.027 0.000 1.178 93 S HN 0.943 nan 8.310 nan 0.000 0.494 94 S N 0.442 116.124 115.700 -0.029 0.000 2.605 94 S HA 0.095 4.569 4.470 0.007 0.000 0.217 94 S C 1.333 175.701 174.600 -0.387 0.000 0.958 94 S CA 0.502 58.559 58.200 -0.238 0.000 0.919 94 S CB -0.492 62.558 63.200 -0.250 0.000 0.780 94 S HN 0.848 nan 8.310 nan 0.000 0.507 95 E N 2.803 122.914 120.200 -0.150 0.000 2.171 95 E HA -0.219 4.135 4.350 0.007 0.000 0.197 95 E C 1.726 178.246 176.600 -0.134 0.000 0.997 95 E CA 1.550 57.880 56.400 -0.116 0.000 0.810 95 E CB -1.120 28.569 29.700 -0.019 0.000 0.738 95 E HN 0.861 nan 8.360 nan 0.000 0.467 96 W N 1.290 122.511 121.300 -0.132 0.000 2.374 96 W HA 0.012 4.674 4.660 0.004 0.000 0.288 96 W C 1.469 177.877 176.519 -0.185 0.000 1.218 96 W CA 0.839 58.090 57.345 -0.156 0.000 1.245 96 W CB -0.717 28.625 29.460 -0.197 0.000 1.126 96 W HN 0.023 nan 8.180 nan 0.000 0.545 97 R N 1.346 121.289 120.500 -0.928 0.000 2.120 97 R HA -0.149 4.196 4.340 0.007 0.000 0.234 97 R C 2.691 178.795 176.300 -0.326 0.000 1.123 97 R CA 2.453 58.047 56.100 -0.843 0.000 0.975 97 R CB -0.505 29.162 30.300 -1.056 0.000 0.866 97 R HN 0.286 nan 8.270 nan 0.000 0.446 98 S N 0.018 115.571 115.700 -0.244 0.000 2.458 98 S HA -0.050 4.425 4.470 0.007 0.000 0.223 98 S C 1.983 176.549 174.600 -0.056 0.000 1.019 98 S CA 0.278 58.404 58.200 -0.123 0.000 0.937 98 S CB 0.110 63.241 63.200 -0.115 0.000 0.788 98 S HN 0.260 nan 8.310 nan 0.000 0.511 99 R N 1.573 122.052 120.500 -0.035 0.000 2.080 99 R HA 0.231 4.575 4.340 0.007 0.000 0.222 99 R C 1.035 177.359 176.300 0.039 0.000 1.107 99 R CA 0.699 56.805 56.100 0.010 0.000 0.980 99 R CB -0.417 29.900 30.300 0.028 0.000 0.879 99 R HN 0.668 nan 8.270 nan 0.000 0.439 100 I N -0.244 120.370 120.570 0.074 0.000 2.575 100 I HA 0.278 4.452 4.170 0.007 0.000 0.285 100 I C -0.428 175.748 176.117 0.099 0.000 1.085 100 I CA -0.088 61.275 61.300 0.105 0.000 1.403 100 I CB 1.621 39.724 38.000 0.173 0.000 1.409 100 I HN -0.113 nan 8.210 nan 0.000 0.557 101 T N 4.073 118.675 114.554 0.080 0.000 2.900 101 T HA 0.652 5.007 4.350 0.007 0.000 0.303 101 T C -0.557 174.180 174.700 0.062 0.000 1.142 101 T CA -0.368 61.773 62.100 0.069 0.000 1.007 101 T CB 1.425 70.320 68.868 0.044 0.000 1.156 101 T HN 0.965 nan 8.240 nan 0.000 0.490 102 A N 2.912 125.766 122.820 0.056 0.000 2.488 102 A HA 0.543 4.868 4.320 0.007 0.000 0.249 102 A C 0.938 178.546 177.584 0.040 0.000 1.083 102 A CA 0.063 52.130 52.037 0.051 0.000 0.768 102 A CB -0.310 18.712 19.000 0.036 0.000 1.017 102 A HN 1.168 nan 8.150 nan 0.000 0.496 103 S N 2.902 118.628 115.700 0.043 0.000 2.587 103 S HA 0.236 4.710 4.470 0.007 0.000 0.260 103 S C -1.705 172.915 174.600 0.033 0.000 1.353 103 S CA -0.391 57.828 58.200 0.032 0.000 0.995 103 S CB 0.124 63.340 63.200 0.026 0.000 0.912 103 S HN 0.465 nan 8.310 nan 0.000 0.568 104 P HA -0.028 nan 4.420 nan 0.000 0.216 104 P C 1.541 178.864 177.300 0.038 0.000 1.150 104 P CA 1.890 65.007 63.100 0.027 0.000 0.837 104 P CB -0.310 31.404 31.700 0.023 0.000 0.786 105 A N -0.634 122.212 122.820 0.043 0.000 1.902 105 A HA -0.138 4.187 4.320 0.007 0.000 0.217 105 A C 2.310 179.935 177.584 0.069 0.000 1.181 105 A CA 1.715 53.789 52.037 0.061 0.000 0.623 105 A CB -1.647 17.375 19.000 0.037 0.000 0.818 105 A HN 0.050 nan 8.150 nan 0.000 0.443 106 V N 0.300 120.261 119.914 0.078 0.000 2.427 106 V HA -0.229 3.895 4.120 0.007 0.000 0.248 106 V C 2.379 178.487 176.094 0.023 0.000 1.051 106 V CA 1.681 64.045 62.300 0.106 0.000 1.048 106 V CB -0.675 31.239 31.823 0.150 0.000 0.666 106 V HN 0.558 nan 8.190 nan 0.000 0.456 107 I N 0.288 120.866 120.570 0.013 0.000 2.163 107 I HA -0.271 3.903 4.170 0.007 0.000 0.243 107 I C 2.319 178.408 176.117 -0.048 0.000 1.085 107 I CA 1.805 63.096 61.300 -0.015 0.000 1.347 107 I CB -0.515 37.486 38.000 0.002 0.000 1.044 107 I HN 0.327 nan 8.210 nan 0.000 0.408 108 D N -0.022 120.361 120.400 -0.028 0.000 2.117 108 D HA -0.218 4.427 4.640 0.007 0.000 0.197 108 D C 1.980 178.073 176.300 -0.345 0.000 0.987 108 D CA 1.228 55.199 54.000 -0.048 0.000 0.829 108 D CB -0.398 40.484 40.800 0.137 0.000 0.961 108 D HN 0.281 nan 8.370 nan 0.000 0.460 109 Y N 1.777 121.663 120.300 -0.690 0.000 2.114 109 Y HA -0.177 4.377 4.550 0.006 0.000 0.284 109 Y C 2.296 177.812 175.900 -0.640 0.000 1.143 109 Y CA 0.604 58.047 58.100 -1.094 0.000 1.135 109 Y CB -0.702 37.327 38.460 -0.719 0.000 0.980 109 Y HN -0.198 nan 8.280 nan 0.000 0.499 110 V N 1.094 120.830 119.914 -0.297 0.000 2.343 110 V HA -0.331 3.794 4.120 0.007 0.000 0.247 110 V C 2.266 178.229 176.094 -0.218 0.000 1.051 110 V CA 2.048 64.182 62.300 -0.277 0.000 1.036 110 V CB -0.772 30.943 31.823 -0.181 0.000 0.654 110 V HN 0.382 nan 8.190 nan 0.000 0.451 111 N N 0.294 118.894 118.700 -0.168 0.000 2.061 111 N HA -0.221 4.523 4.740 0.007 0.000 0.193 111 N C 1.971 177.408 175.510 -0.121 0.000 1.030 111 N CA 1.710 54.691 53.050 -0.115 0.000 0.856 111 N CB -0.506 37.941 38.487 -0.066 0.000 1.023 111 N HN 0.348 nan 8.380 nan 0.000 0.424 112 R N 1.143 121.538 120.500 -0.174 0.000 2.081 112 R HA 0.085 4.429 4.340 0.007 0.000 0.235 112 R C 2.143 178.340 176.300 -0.173 0.000 1.131 112 R CA 1.002 57.032 56.100 -0.117 0.000 0.960 112 R CB -0.781 29.473 30.300 -0.077 0.000 0.856 112 R HN 0.253 nan 8.270 nan 0.000 0.436 113 L N 0.194 121.245 121.223 -0.287 0.000 2.083 113 L HA -0.117 4.227 4.340 0.007 0.000 0.209 113 L C 2.276 179.036 176.870 -0.184 0.000 1.083 113 L CA 1.681 56.335 54.840 -0.310 0.000 0.752 113 L CB -0.443 41.380 42.059 -0.393 0.000 0.899 113 L HN 0.314 nan 8.230 nan 0.000 0.433 114 E N -0.206 119.902 120.200 -0.153 0.000 2.110 114 E HA -0.271 4.083 4.350 0.007 0.000 0.193 114 E C 2.022 178.581 176.600 -0.068 0.000 0.988 114 E CA 1.103 57.443 56.400 -0.100 0.000 0.804 114 E CB 0.001 29.647 29.700 -0.090 0.000 0.745 114 E HN 0.476 nan 8.360 nan 0.000 0.458 115 E N 0.935 121.099 120.200 -0.060 0.000 2.072 115 E HA -0.182 4.173 4.350 0.007 0.000 0.191 115 E C 2.086 178.674 176.600 -0.020 0.000 0.985 115 E CA 0.743 57.127 56.400 -0.028 0.000 0.801 115 E CB 0.009 29.706 29.700 -0.006 0.000 0.750 115 E HN 0.205 nan 8.360 nan 0.000 0.452 116 I N 0.715 121.266 120.570 -0.032 0.000 2.179 116 I HA -0.295 3.879 4.170 0.007 0.000 0.242 116 I C 2.875 178.977 176.117 -0.025 0.000 1.088 116 I CA 1.146 62.435 61.300 -0.018 0.000 1.357 116 I CB -0.355 37.621 38.000 -0.039 0.000 1.051 116 I HN 0.143 nan 8.210 nan 0.000 0.409 117 R N 1.047 121.522 120.500 -0.041 0.000 2.097 117 R HA -0.231 4.113 4.340 0.007 0.000 0.236 117 R C 1.870 178.155 176.300 -0.025 0.000 1.135 117 R CA 2.392 58.473 56.100 -0.031 0.000 0.934 117 R CB -0.276 29.998 30.300 -0.043 0.000 0.846 117 R HN 0.286 nan 8.270 nan 0.000 0.431 118 D N 0.060 120.444 120.400 -0.027 0.000 2.178 118 D HA -0.098 4.546 4.640 0.007 0.000 0.202 118 D C 1.175 177.464 176.300 -0.019 0.000 0.974 118 D CA 0.900 54.887 54.000 -0.021 0.000 0.841 118 D CB -0.277 40.511 40.800 -0.021 0.000 0.953 118 D HN 0.261 nan 8.370 nan 0.000 0.478 119 N N 0.065 118.754 118.700 -0.018 0.000 2.398 119 N HA -0.028 4.716 4.740 0.007 0.000 0.188 119 N C 0.090 175.579 175.510 -0.034 0.000 1.122 119 N CA 0.082 53.120 53.050 -0.021 0.000 0.866 119 N CB 0.790 39.271 38.487 -0.010 0.000 0.970 119 N HN -0.142 nan 8.380 nan 0.000 0.462 120 V N 1.595 121.489 119.914 -0.032 0.000 5.726 120 V HA -0.241 3.883 4.120 0.007 0.000 0.260 120 V C 0.048 176.090 176.094 -0.087 0.000 0.657 120 V CA 0.597 62.870 62.300 -0.044 0.000 0.584 120 V CB -1.675 30.127 31.823 -0.036 0.000 0.241 120 V HN 0.309 nan 8.190 nan 0.000 0.652 121 D N 1.429 121.790 120.400 -0.065 0.000 2.453 121 D HA 0.426 5.070 4.640 0.007 0.000 0.223 121 D C 1.336 177.551 176.300 -0.143 0.000 1.183 121 D CA 0.730 54.684 54.000 -0.076 0.000 0.933 121 D CB 1.154 41.980 40.800 0.044 0.000 1.038 121 D HN 0.360 nan 8.370 nan 0.000 0.513 122 G N 4.486 113.031 108.800 -0.425 0.000 2.453 122 G HA2 -0.191 3.773 3.960 0.007 0.000 0.215 122 G HA3 -0.191 3.773 3.960 0.007 0.000 0.215 122 G C -0.759 173.953 174.900 -0.313 0.000 1.201 122 G CA 0.343 45.009 45.100 -0.723 0.000 0.784 122 G HN 0.433 nan 8.290 nan 0.000 0.545 123 P HA -0.115 nan 4.420 nan 0.000 0.215 123 P C 2.211 179.577 177.300 0.110 0.000 1.157 123 P CA 2.268 65.427 63.100 0.098 0.000 0.874 123 P CB -0.179 31.613 31.700 0.155 0.000 0.790 124 A N -0.296 122.581 122.820 0.095 0.000 1.930 124 A HA -0.155 4.169 4.320 0.007 0.000 0.217 124 A C 2.154 179.857 177.584 0.199 0.000 1.175 124 A CA 1.186 53.256 52.037 0.056 0.000 0.627 124 A CB -1.669 17.355 19.000 0.040 0.000 0.815 124 A HN 0.141 nan 8.150 nan 0.000 0.443 125 L N 0.378 121.702 121.223 0.167 0.000 2.012 125 L HA -0.130 4.215 4.340 0.007 0.000 0.210 125 L C 2.376 179.418 176.870 0.288 0.000 1.073 125 L CA 2.191 57.160 54.840 0.215 0.000 0.748 125 L CB -0.940 41.206 42.059 0.146 0.000 0.891 125 L HN 0.258 nan 8.230 nan 0.000 0.431 126 V N 0.823 120.887 119.914 0.249 0.000 2.392 126 V HA -0.295 3.829 4.120 0.007 0.000 0.249 126 V C 3.038 179.300 176.094 0.281 0.000 1.059 126 V CA 1.581 64.035 62.300 0.257 0.000 1.051 126 V CB -1.213 30.742 31.823 0.219 0.000 0.658 126 V HN 0.610 nan 8.190 nan 0.000 0.455 127 A N -0.996 121.931 122.820 0.178 0.000 1.883 127 A HA -0.271 4.053 4.320 0.007 0.000 0.217 127 A C 2.137 179.760 177.584 0.065 0.000 1.186 127 A CA 1.965 54.046 52.037 0.074 0.000 0.624 127 A CB -0.811 18.153 19.000 -0.060 0.000 0.822 127 A HN 0.669 nan 8.150 nan 0.000 0.444 128 H N -1.925 117.226 119.070 0.135 0.000 2.389 128 H HA -0.129 4.431 4.556 0.007 0.000 0.299 128 H C 2.100 177.513 175.328 0.143 0.000 1.081 128 H CA 1.626 57.731 56.048 0.096 0.000 1.345 128 H CB -0.322 29.496 29.762 0.094 0.000 1.393 128 H HN 0.691 nan 8.280 nan 0.000 0.520 129 H N 0.242 119.504 119.070 0.321 0.000 2.321 129 H HA -0.178 4.383 4.556 0.007 0.000 0.300 129 H C 2.203 177.799 175.328 0.448 0.000 1.087 129 H CA 1.706 58.031 56.048 0.461 0.000 1.319 129 H CB -0.284 29.773 29.762 0.491 0.000 1.379 129 H HN 0.319 nan 8.280 nan 0.000 0.501 130 Y N 1.326 121.880 120.300 0.424 0.000 2.053 130 Y HA -0.270 4.284 4.550 0.007 0.000 0.277 130 Y C 2.657 178.571 175.900 0.023 0.000 1.159 130 Y CA 2.110 60.374 58.100 0.274 0.000 1.125 130 Y CB -0.727 37.870 38.460 0.228 0.000 0.969 130 Y HN -0.032 nan 8.280 nan 0.000 0.492 131 V N 0.952 120.793 119.914 -0.122 0.000 2.287 131 V HA -0.308 3.816 4.120 0.007 0.000 0.248 131 V C 2.544 178.437 176.094 -0.335 0.000 1.053 131 V CA 2.215 64.220 62.300 -0.491 0.000 1.027 131 V CB -0.595 30.769 31.823 -0.765 0.000 0.646 131 V HN 0.336 nan 8.190 nan 0.000 0.447 132 R N -0.916 119.436 120.500 -0.246 0.000 2.052 132 R HA -0.013 4.331 4.340 0.007 0.000 0.224 132 R C 2.216 178.408 176.300 -0.180 0.000 1.165 132 R CA 1.622 57.577 56.100 -0.241 0.000 0.939 132 R CB -1.134 28.871 30.300 -0.491 0.000 0.834 132 R HN 0.543 nan 8.270 nan 0.000 0.435 133 Y N 0.704 120.985 120.300 -0.033 0.000 2.220 133 Y HA -0.092 4.462 4.550 0.007 0.000 0.291 133 Y C 2.223 177.970 175.900 -0.255 0.000 1.129 133 Y CA 0.594 58.635 58.100 -0.100 0.000 1.161 133 Y CB -0.645 37.672 38.460 -0.238 0.000 0.997 133 Y HN -0.035 nan 8.280 nan 0.000 0.522 134 L N -0.008 121.064 121.223 -0.252 0.000 2.156 134 L HA 0.014 4.358 4.340 0.007 0.000 0.208 134 L C 2.391 179.117 176.870 -0.239 0.000 1.095 134 L CA 1.845 56.430 54.840 -0.425 0.000 0.770 134 L CB -1.147 40.557 42.059 -0.592 0.000 0.914 134 L HN 0.212 nan 8.230 nan 0.000 0.439 135 G N -0.935 107.748 108.800 -0.194 0.000 2.446 135 G HA2 -0.296 3.668 3.960 0.007 0.000 0.217 135 G HA3 -0.296 3.668 3.960 0.007 0.000 0.217 135 G C 1.274 176.216 174.900 0.070 0.000 1.168 135 G CA 0.962 46.043 45.100 -0.032 0.000 0.771 135 G HN 0.397 nan 8.290 nan 0.000 0.551 136 D N 0.539 121.001 120.400 0.103 0.000 2.097 136 D HA -0.064 4.580 4.640 0.007 0.000 0.195 136 D C 2.682 179.068 176.300 0.144 0.000 0.989 136 D CA 0.523 54.637 54.000 0.189 0.000 0.827 136 D CB -0.401 40.550 40.800 0.250 0.000 0.966 136 D HN 0.301 nan 8.370 nan 0.000 0.456 137 L N 0.609 121.809 121.223 -0.038 0.000 2.079 137 L HA -0.162 4.182 4.340 0.007 0.000 0.210 137 L C 2.499 179.349 176.870 -0.032 0.000 1.081 137 L CA 0.969 55.718 54.840 -0.153 0.000 0.752 137 L CB -0.267 41.604 42.059 -0.313 0.000 0.896 137 L HN -0.062 nan 8.230 nan 0.000 0.433 138 S N -0.802 114.890 115.700 -0.013 0.000 2.377 138 S HA -0.015 4.459 4.470 0.007 0.000 0.223 138 S C 1.640 176.270 174.600 0.050 0.000 1.030 138 S CA 1.249 59.458 58.200 0.016 0.000 0.970 138 S CB 0.040 63.250 63.200 0.016 0.000 0.830 138 S HN 0.586 nan 8.310 nan 0.000 0.473 139 G N -0.273 108.578 108.800 0.085 0.000 3.443 139 G HA2 0.372 4.336 3.960 0.007 0.000 0.252 139 G HA3 0.372 4.336 3.960 0.007 0.000 0.252 139 G C 1.072 176.044 174.900 0.119 0.000 1.015 139 G CA 0.410 45.566 45.100 0.094 0.000 0.891 139 G HN 0.471 nan 8.290 nan 0.000 0.510 140 G N 0.758 109.666 108.800 0.181 0.000 2.440 140 G HA2 -0.223 3.741 3.960 0.007 0.000 0.218 140 G HA3 -0.223 3.741 3.960 0.007 0.000 0.218 140 G C 1.651 176.565 174.900 0.023 0.000 1.154 140 G CA 1.119 46.394 45.100 0.293 0.000 0.767 140 G HN 0.334 nan 8.290 nan 0.000 0.552 141 Q N 0.252 120.052 119.800 0.001 0.000 2.226 141 Q HA -0.015 4.329 4.340 0.007 0.000 0.204 141 Q C 2.832 178.765 176.000 -0.112 0.000 0.975 141 Q CA 0.675 56.436 55.803 -0.069 0.000 0.866 141 Q CB -0.527 28.210 28.738 -0.002 0.000 0.915 141 Q HN 0.357 nan 8.270 nan 0.000 0.440 142 V N 0.457 120.322 119.914 -0.082 0.000 2.295 142 V HA -0.270 3.855 4.120 0.007 0.000 0.246 142 V C 2.256 178.252 176.094 -0.163 0.000 1.049 142 V CA 1.733 63.977 62.300 -0.095 0.000 1.024 142 V CB -0.528 31.265 31.823 -0.049 0.000 0.648 142 V HN 0.313 nan 8.190 nan 0.000 0.447 143 I N 0.352 120.795 120.570 -0.211 0.000 2.202 143 I HA -0.216 3.958 4.170 0.007 0.000 0.242 143 I C 2.718 178.535 176.117 -0.500 0.000 1.091 143 I CA 1.408 62.526 61.300 -0.303 0.000 1.368 143 I CB -0.714 37.143 38.000 -0.238 0.000 1.058 143 I HN 0.289 nan 8.210 nan 0.000 0.410 144 A N 1.050 123.449 122.820 -0.701 0.000 1.883 144 A HA -0.294 4.030 4.320 0.007 0.000 0.217 144 A C 2.353 179.759 177.584 -0.297 0.000 1.186 144 A CA 2.186 53.898 52.037 -0.543 0.000 0.624 144 A CB -0.614 18.150 19.000 -0.394 0.000 0.822 144 A HN 0.286 nan 8.150 nan 0.000 0.444 145 R N -0.794 119.569 120.500 -0.228 0.000 2.091 145 R HA -0.097 4.248 4.340 0.007 0.000 0.238 145 R C 1.964 178.115 176.300 -0.248 0.000 1.136 145 R CA 2.092 58.081 56.100 -0.186 0.000 0.959 145 R CB -0.539 29.673 30.300 -0.146 0.000 0.856 145 R HN 0.448 nan 8.270 nan 0.000 0.437 146 M N -0.506 118.935 119.600 -0.264 0.000 2.229 146 M HA -0.048 4.436 4.480 0.007 0.000 0.264 146 M C 1.803 177.908 176.300 -0.325 0.000 1.063 146 M CA 1.272 56.391 55.300 -0.302 0.000 1.114 146 M CB -0.630 31.872 32.600 -0.163 0.000 1.387 146 M HN 0.139 nan 8.290 nan 0.000 0.420 147 M N -0.269 119.145 119.600 -0.310 0.000 2.200 147 M HA -0.123 4.361 4.480 0.007 0.000 0.265 147 M C 2.000 178.164 176.300 -0.225 0.000 1.066 147 M CA 1.374 56.494 55.300 -0.301 0.000 1.127 147 M CB -1.304 30.913 32.600 -0.638 0.000 1.379 147 M HN 0.370 nan 8.290 nan 0.000 0.420 148 Q N -0.312 119.356 119.800 -0.219 0.000 2.046 148 Q HA -0.147 4.197 4.340 0.007 0.000 0.200 148 Q C 2.258 178.139 176.000 -0.199 0.000 0.975 148 Q CA 1.275 56.985 55.803 -0.156 0.000 0.836 148 Q CB -0.269 28.397 28.738 -0.120 0.000 0.896 148 Q HN 0.487 nan 8.270 nan 0.000 0.428 149 R N -0.124 120.194 120.500 -0.303 0.000 2.081 149 R HA -0.169 4.176 4.340 0.007 0.000 0.235 149 R C 1.895 177.942 176.300 -0.422 0.000 1.131 149 R CA 1.450 57.322 56.100 -0.381 0.000 0.960 149 R CB 0.027 30.010 30.300 -0.528 0.000 0.856 149 R HN 0.349 nan 8.270 nan 0.000 0.436 150 H N -1.597 117.205 119.070 -0.446 0.000 2.431 150 H HA 0.016 4.577 4.556 0.008 0.000 0.295 150 H C 0.665 175.597 175.328 -0.660 0.000 1.038 150 H CA 1.112 56.730 56.048 -0.718 0.000 1.360 150 H CB 0.236 29.224 29.762 -1.290 0.000 1.433 150 H HN 0.354 nan 8.280 nan 0.000 0.536 151 Y N -1.114 119.198 120.300 0.020 0.000 2.588 151 Y HA 0.307 4.863 4.550 0.009 0.000 0.247 151 Y C 1.519 177.407 175.900 -0.019 0.000 1.157 151 Y CA -0.028 58.070 58.100 -0.002 0.000 1.215 151 Y CB 1.058 39.509 38.460 -0.016 0.000 1.245 151 Y HN 0.176 nan 8.280 nan 0.000 0.534 152 G N 1.316 110.141 108.800 0.041 0.000 2.225 152 G HA2 -0.303 3.662 3.960 0.007 0.000 0.267 152 G HA3 -0.303 3.662 3.960 0.007 0.000 0.267 152 G C 0.030 174.951 174.900 0.036 0.000 1.024 152 G CA 0.291 45.405 45.100 0.024 0.000 0.784 152 G HN 0.157 nan 8.290 nan 0.000 0.507 153 V N 0.918 120.850 119.914 0.031 0.000 2.599 153 V HA 0.184 4.308 4.120 0.007 0.000 0.300 153 V C 1.039 177.154 176.094 0.035 0.000 1.034 153 V CA 0.000 62.326 62.300 0.043 0.000 1.115 153 V CB 1.159 32.983 31.823 0.003 0.000 0.934 153 V HN 0.507 nan 8.190 nan 0.000 0.485 154 D N 8.156 128.589 120.400 0.055 0.000 2.487 154 D HA 0.046 4.691 4.640 0.007 0.000 0.243 154 D C -1.059 175.277 176.300 0.061 0.000 1.154 154 D CA -1.663 52.365 54.000 0.046 0.000 0.876 154 D CB 1.448 42.277 40.800 0.048 0.000 1.161 154 D HN 0.259 nan 8.370 nan 0.000 0.478 155 P HA -0.170 nan 4.420 nan 0.000 0.218 155 P C 0.985 178.330 177.300 0.076 0.000 1.146 155 P CA 1.717 64.857 63.100 0.065 0.000 0.813 155 P CB -0.081 31.631 31.700 0.018 0.000 0.778 156 E N 0.095 120.324 120.200 0.048 0.000 2.338 156 E HA 0.035 4.389 4.350 0.007 0.000 0.197 156 E C 1.907 178.553 176.600 0.077 0.000 1.007 156 E CA 1.169 57.596 56.400 0.045 0.000 0.849 156 E CB -1.169 28.546 29.700 0.025 0.000 0.774 156 E HN 0.391 nan 8.360 nan 0.000 0.506 157 A N -0.470 122.413 122.820 0.105 0.000 2.423 157 A HA 0.541 4.865 4.320 0.007 0.000 0.246 157 A C 1.334 179.052 177.584 0.223 0.000 1.278 157 A CA -0.122 51.993 52.037 0.129 0.000 0.903 157 A CB 0.039 19.111 19.000 0.119 0.000 0.997 157 A HN 0.354 nan 8.150 nan 0.000 0.510 158 L N -0.831 120.548 121.223 0.260 0.000 3.141 158 L HA 0.236 4.580 4.340 0.007 0.000 0.267 158 L C 1.937 179.040 176.870 0.388 0.000 1.281 158 L CA 0.089 55.170 54.840 0.402 0.000 1.037 158 L CB 0.494 42.791 42.059 0.398 0.000 1.407 158 L HN 0.397 nan 8.230 nan 0.000 0.566 159 G N 0.324 109.271 108.800 0.246 0.000 2.450 159 G HA2 -0.334 3.630 3.960 0.007 0.000 0.220 159 G HA3 -0.334 3.630 3.960 0.007 0.000 0.220 159 G C 1.351 176.250 174.900 -0.002 0.000 1.130 159 G CA 0.464 45.663 45.100 0.165 0.000 0.760 159 G HN 0.415 nan 8.290 nan 0.000 0.557 160 F N 0.842 120.658 119.950 -0.223 0.000 2.154 160 F HA -0.129 4.404 4.527 0.009 0.000 0.301 160 F C 1.910 177.302 175.800 -0.681 0.000 1.087 160 F CA 1.130 58.817 58.000 -0.523 0.000 1.274 160 F CB -0.105 38.497 39.000 -0.664 0.000 1.009 160 F HN 0.254 nan 8.300 nan 0.000 0.485 161 Y N -1.108 118.962 120.300 -0.384 0.000 2.461 161 Y HA 0.119 4.673 4.550 0.006 0.000 0.277 161 Y C 0.181 175.627 175.900 -0.757 0.000 1.182 161 Y CA -0.139 57.623 58.100 -0.563 0.000 1.276 161 Y CB -0.349 37.895 38.460 -0.360 0.000 1.087 161 Y HN -0.030 nan 8.280 nan 0.000 0.519 162 H N -0.606 118.323 119.070 -0.236 0.000 2.529 162 H HA 0.252 4.812 4.556 0.007 0.000 0.348 162 H C -1.424 173.686 175.328 -0.364 0.000 1.079 162 H CA -1.248 54.712 56.048 -0.147 0.000 1.198 162 H CB 1.154 30.888 29.762 -0.047 0.000 1.521 162 H HN -0.047 nan 8.280 nan 0.000 0.514 163 F N 1.737 121.677 119.950 -0.018 0.000 2.313 163 F HA 0.116 4.648 4.527 0.008 0.000 0.369 163 F C 1.776 177.546 175.800 -0.049 0.000 1.109 163 F CA -0.394 57.555 58.000 -0.085 0.000 1.132 163 F CB 0.939 39.832 39.000 -0.179 0.000 1.291 163 F HN 0.639 nan 8.300 nan 0.000 0.496 164 E N 2.596 122.834 120.200 0.063 0.000 2.110 164 E HA -0.155 4.200 4.350 0.007 0.000 0.193 164 E C 2.165 178.795 176.600 0.050 0.000 0.988 164 E CA 1.264 57.691 56.400 0.045 0.000 0.804 164 E CB -0.006 29.704 29.700 0.017 0.000 0.745 164 E HN 0.870 nan 8.360 nan 0.000 0.458 165 G N 0.624 109.458 108.800 0.058 0.000 2.679 165 G HA2 0.015 3.979 3.960 0.007 0.000 0.212 165 G HA3 0.015 3.979 3.960 0.007 0.000 0.212 165 G C 0.725 175.641 174.900 0.025 0.000 1.137 165 G CA -0.020 45.107 45.100 0.045 0.000 0.787 165 G HN 0.148 nan 8.290 nan 0.000 0.534 166 I N 0.793 121.366 120.570 0.005 0.000 2.390 166 I HA 0.357 4.532 4.170 0.007 0.000 0.283 166 I C 1.107 177.231 176.117 0.012 0.000 1.016 166 I CA -0.770 60.501 61.300 -0.050 0.000 1.151 166 I CB 1.942 39.768 38.000 -0.290 0.000 1.293 166 I HN 0.011 nan 8.210 nan 0.000 0.458 167 A N 4.584 127.429 122.820 0.042 0.000 1.935 167 A HA 0.147 4.471 4.320 0.007 0.000 0.214 167 A C 1.497 179.113 177.584 0.053 0.000 1.178 167 A CA 0.929 52.994 52.037 0.047 0.000 0.640 167 A CB -0.084 18.944 19.000 0.047 0.000 0.825 167 A HN 0.579 nan 8.150 nan 0.000 0.447 168 K N 0.489 120.933 120.400 0.073 0.000 2.478 168 K HA 0.684 5.008 4.320 0.007 0.000 0.236 168 K C 0.439 177.100 176.600 0.102 0.000 1.021 168 K CA -0.360 55.974 56.287 0.078 0.000 1.010 168 K CB -0.185 32.362 32.500 0.079 0.000 1.331 168 K HN 0.345 nan 8.250 nan 0.000 0.470 169 L N 1.190 122.454 121.223 0.069 0.000 2.017 169 L HA -0.211 4.133 4.340 0.007 0.000 0.208 169 L C 3.226 180.151 176.870 0.091 0.000 1.073 169 L CA 2.495 57.370 54.840 0.058 0.000 0.745 169 L CB -0.169 41.907 42.059 0.030 0.000 0.894 169 L HN 0.816 nan 8.230 nan 0.000 0.432 170 K N -0.611 119.833 120.400 0.073 0.000 2.026 170 K HA -0.156 4.168 4.320 0.007 0.000 0.208 170 K C 1.800 178.450 176.600 0.083 0.000 1.048 170 K CA 1.911 58.239 56.287 0.068 0.000 0.929 170 K CB -1.487 31.043 32.500 0.051 0.000 0.713 170 K HN 0.252 nan 8.250 nan 0.000 0.439 171 V N -0.340 119.625 119.914 0.086 0.000 2.343 171 V HA -0.239 3.885 4.120 0.007 0.000 0.247 171 V C 2.343 178.493 176.094 0.093 0.000 1.051 171 V CA 1.918 64.264 62.300 0.077 0.000 1.036 171 V CB -0.650 31.213 31.823 0.067 0.000 0.654 171 V HN 0.657 nan 8.190 nan 0.000 0.451 172 Y N 1.011 121.325 120.300 0.023 0.000 2.128 172 Y HA -0.269 4.286 4.550 0.007 0.000 0.284 172 Y C 2.580 178.515 175.900 0.059 0.000 1.154 172 Y CA 2.024 60.142 58.100 0.029 0.000 1.149 172 Y CB -0.080 38.375 38.460 -0.009 0.000 0.976 172 Y HN 0.155 nan 8.280 nan 0.000 0.505 173 K N -0.304 120.232 120.400 0.227 0.000 2.057 173 K HA -0.169 4.156 4.320 0.007 0.000 0.206 173 K C 1.627 178.304 176.600 0.128 0.000 1.050 173 K CA 1.509 57.889 56.287 0.155 0.000 0.935 173 K CB -0.195 32.357 32.500 0.086 0.000 0.715 173 K HN 0.318 nan 8.250 nan 0.000 0.439 174 D N 1.042 121.495 120.400 0.088 0.000 2.097 174 D HA -0.149 4.495 4.640 0.007 0.000 0.195 174 D C 1.725 178.052 176.300 0.046 0.000 0.989 174 D CA 1.250 55.290 54.000 0.068 0.000 0.827 174 D CB -0.091 40.737 40.800 0.047 0.000 0.966 174 D HN 0.274 nan 8.370 nan 0.000 0.456 175 E N -0.730 119.466 120.200 -0.007 0.000 2.150 175 E HA -0.178 4.177 4.350 0.007 0.000 0.193 175 E C 1.891 178.445 176.600 -0.077 0.000 0.985 175 E CA 0.345 56.702 56.400 -0.072 0.000 0.814 175 E CB -0.119 29.496 29.700 -0.141 0.000 0.752 175 E HN 0.341 nan 8.360 nan 0.000 0.466 176 Y N 1.870 122.058 120.300 -0.187 0.000 2.097 176 Y HA -0.226 4.328 4.550 0.007 0.000 0.282 176 Y C 2.192 178.094 175.900 0.003 0.000 1.152 176 Y CA 1.708 59.748 58.100 -0.100 0.000 1.136 176 Y CB -0.008 38.443 38.460 -0.014 0.000 0.975 176 Y HN -0.169 nan 8.280 nan 0.000 0.498 177 R N -0.351 120.339 120.500 0.317 0.000 2.096 177 R HA -0.187 4.157 4.340 0.007 0.000 0.235 177 R C 2.101 178.447 176.300 0.077 0.000 1.127 177 R CA 1.543 57.783 56.100 0.233 0.000 0.968 177 R CB -0.268 30.153 30.300 0.201 0.000 0.861 177 R HN 0.263 nan 8.270 nan 0.000 0.440 178 E N 0.874 121.091 120.200 0.028 0.000 2.106 178 E HA -0.132 4.223 4.350 0.007 0.000 0.192 178 E C 1.581 178.143 176.600 -0.064 0.000 0.984 178 E CA 1.391 57.781 56.400 -0.016 0.000 0.806 178 E CB 0.125 29.811 29.700 -0.023 0.000 0.750 178 E HN 0.153 nan 8.360 nan 0.000 0.458 179 K N -0.258 120.072 120.400 -0.117 0.000 2.057 179 K HA -0.094 4.230 4.320 0.007 0.000 0.207 179 K C 2.148 178.643 176.600 -0.176 0.000 1.049 179 K CA 1.138 57.315 56.287 -0.182 0.000 0.931 179 K CB -0.188 32.140 32.500 -0.287 0.000 0.714 179 K HN 0.128 nan 8.250 nan 0.000 0.440 180 L N 1.183 122.314 121.223 -0.153 0.000 2.012 180 L HA -0.247 4.097 4.340 0.007 0.000 0.210 180 L C 1.921 178.754 176.870 -0.062 0.000 1.073 180 L CA 1.099 55.883 54.840 -0.093 0.000 0.748 180 L CB -0.572 41.485 42.059 -0.002 0.000 0.891 180 L HN 0.247 nan 8.230 nan 0.000 0.431 181 N N 0.467 119.144 118.700 -0.038 0.000 2.205 181 N HA -0.179 4.566 4.740 0.007 0.000 0.186 181 N C 1.235 176.719 175.510 -0.044 0.000 1.015 181 N CA 1.377 54.411 53.050 -0.028 0.000 0.862 181 N CB -0.509 37.971 38.487 -0.012 0.000 0.986 181 N HN 0.500 nan 8.380 nan 0.000 0.429 182 N N -0.322 118.338 118.700 -0.067 0.000 2.280 182 N HA 0.161 4.905 4.740 0.007 0.000 0.192 182 N C -0.348 175.103 175.510 -0.098 0.000 1.109 182 N CA -0.201 52.805 53.050 -0.074 0.000 0.855 182 N CB 0.488 38.929 38.487 -0.077 0.000 0.974 182 N HN 0.087 nan 8.380 nan 0.000 0.482 183 L N 2.104 123.258 121.223 -0.115 0.000 2.513 183 L HA 0.104 4.449 4.340 0.007 0.000 0.272 183 L C 0.910 177.725 176.870 -0.093 0.000 1.187 183 L CA -0.104 54.647 54.840 -0.148 0.000 0.895 183 L CB 0.005 41.970 42.059 -0.156 0.000 1.147 183 L HN 0.290 nan 8.230 nan 0.000 0.483 184 E N 6.595 126.735 120.200 -0.100 0.000 2.166 184 E HA 0.508 4.862 4.350 0.007 0.000 0.279 184 E C -0.726 175.881 176.600 0.012 0.000 1.095 184 E CA -0.202 56.174 56.400 -0.040 0.000 0.888 184 E CB 0.397 30.074 29.700 -0.038 0.000 1.041 184 E HN 0.552 nan 8.360 nan 0.000 0.414 185 L N 2.370 123.613 121.223 0.033 0.000 2.438 185 L HA 0.451 4.795 4.340 0.007 0.000 0.270 185 L C 0.708 177.609 176.870 0.052 0.000 0.972 185 L CA -1.132 53.753 54.840 0.076 0.000 0.831 185 L CB 2.427 44.536 42.059 0.084 0.000 1.273 185 L HN 0.671 nan 8.230 nan 0.000 0.405 186 S N -0.082 115.651 115.700 0.056 0.000 2.587 186 S HA 0.061 4.535 4.470 0.007 0.000 0.260 186 S C 0.606 175.227 174.600 0.035 0.000 1.353 186 S CA -0.425 57.796 58.200 0.035 0.000 0.995 186 S CB 0.847 64.064 63.200 0.028 0.000 0.912 186 S HN 0.631 nan 8.310 nan 0.000 0.568 187 D N 0.919 121.333 120.400 0.024 0.000 2.123 187 D HA -0.117 4.527 4.640 0.007 0.000 0.196 187 D C 1.897 178.215 176.300 0.031 0.000 0.992 187 D CA 1.739 55.754 54.000 0.024 0.000 0.833 187 D CB -0.392 40.418 40.800 0.017 0.000 0.954 187 D HN 0.771 nan 8.370 nan 0.000 0.455 188 E N 0.454 120.667 120.200 0.023 0.000 2.058 188 E HA -0.193 4.161 4.350 0.007 0.000 0.194 188 E C 2.219 178.845 176.600 0.043 0.000 0.997 188 E CA 0.845 57.257 56.400 0.019 0.000 0.801 188 E CB -0.086 29.608 29.700 -0.011 0.000 0.746 188 E HN 0.415 nan 8.360 nan 0.000 0.450 189 Q N 0.206 120.033 119.800 0.045 0.000 2.084 189 Q HA -0.157 4.187 4.340 0.007 0.000 0.202 189 Q C 2.291 178.364 176.000 0.122 0.000 0.978 189 Q CA 1.005 56.860 55.803 0.086 0.000 0.844 189 Q CB -0.145 28.648 28.738 0.091 0.000 0.898 189 Q HN 0.129 nan 8.270 nan 0.000 0.426 190 R N 0.618 121.169 120.500 0.085 0.000 2.081 190 R HA -0.158 4.187 4.340 0.007 0.000 0.235 190 R C 1.852 178.190 176.300 0.063 0.000 1.131 190 R CA 1.200 57.340 56.100 0.067 0.000 0.960 190 R CB 0.151 30.477 30.300 0.042 0.000 0.856 190 R HN 0.154 nan 8.270 nan 0.000 0.436 191 E N -0.323 119.918 120.200 0.068 0.000 2.106 191 E HA -0.206 4.149 4.350 0.007 0.000 0.192 191 E C 1.791 178.446 176.600 0.091 0.000 0.984 191 E CA 1.247 57.685 56.400 0.063 0.000 0.806 191 E CB -0.454 29.279 29.700 0.055 0.000 0.750 191 E HN 0.494 nan 8.360 nan 0.000 0.458 192 H N 0.791 119.867 119.070 0.010 0.000 2.321 192 H HA -0.040 4.521 4.556 0.007 0.000 0.300 192 H C 2.190 177.527 175.328 0.016 0.000 1.087 192 H CA 1.657 57.711 56.048 0.011 0.000 1.319 192 H CB -0.343 29.422 29.762 0.006 0.000 1.379 192 H HN 0.119 nan 8.280 nan 0.000 0.501 193 L N -0.451 120.794 121.223 0.037 0.000 2.017 193 L HA -0.149 4.196 4.340 0.007 0.000 0.208 193 L C 2.152 178.988 176.870 -0.056 0.000 1.073 193 L CA 1.358 56.184 54.840 -0.024 0.000 0.745 193 L CB -0.275 41.810 42.059 0.043 0.000 0.894 193 L HN 0.324 nan 8.230 nan 0.000 0.432 194 L N -0.077 121.130 121.223 -0.027 0.000 2.046 194 L HA -0.271 4.073 4.340 0.007 0.000 0.208 194 L C 2.709 179.559 176.870 -0.033 0.000 1.077 194 L CA 1.727 56.550 54.840 -0.029 0.000 0.747 194 L CB -0.639 41.415 42.059 -0.009 0.000 0.896 194 L HN 0.317 nan 8.230 nan 0.000 0.432 195 K N 0.415 120.791 120.400 -0.040 0.000 2.026 195 K HA -0.265 4.059 4.320 0.007 0.000 0.208 195 K C 2.079 178.624 176.600 -0.091 0.000 1.048 195 K CA 1.760 58.017 56.287 -0.049 0.000 0.929 195 K CB 0.019 32.499 32.500 -0.035 0.000 0.713 195 K HN 0.066 nan 8.250 nan 0.000 0.439 196 E N 0.495 120.606 120.200 -0.150 0.000 2.118 196 E HA -0.166 4.188 4.350 0.007 0.000 0.195 196 E C 1.622 178.098 176.600 -0.207 0.000 0.992 196 E CA 1.551 57.846 56.400 -0.175 0.000 0.804 196 E CB -0.243 29.334 29.700 -0.206 0.000 0.741 196 E HN 0.431 nan 8.360 nan 0.000 0.458 197 A N -0.598 122.135 122.820 -0.146 0.000 1.902 197 A HA -0.190 4.135 4.320 0.007 0.000 0.217 197 A C 2.465 180.043 177.584 -0.010 0.000 1.181 197 A CA 2.072 54.039 52.037 -0.117 0.000 0.623 197 A CB -1.036 17.960 19.000 -0.006 0.000 0.818 197 A HN 0.347 nan 8.150 nan 0.000 0.443 198 T N 0.140 114.725 114.554 0.051 0.000 2.708 198 T HA -0.123 4.232 4.350 0.007 0.000 0.266 198 T C 1.541 176.222 174.700 -0.032 0.000 1.037 198 T CA 1.582 63.742 62.100 0.101 0.000 1.146 198 T CB -0.441 68.453 68.868 0.043 0.000 0.865 198 T HN 0.475 nan 8.240 nan 0.000 0.435 199 D N 1.300 121.610 120.400 -0.151 0.000 2.149 199 D HA -0.049 4.596 4.640 0.007 0.000 0.198 199 D C 2.283 178.335 176.300 -0.414 0.000 0.990 199 D CA 1.228 55.035 54.000 -0.323 0.000 0.839 199 D CB -0.456 40.190 40.800 -0.258 0.000 0.948 199 D HN 0.415 nan 8.370 nan 0.000 0.460 200 A N 0.049 122.685 122.820 -0.307 0.000 1.902 200 A HA -0.140 4.184 4.320 0.007 0.000 0.217 200 A C 2.147 179.496 177.584 -0.392 0.000 1.181 200 A CA 0.922 52.748 52.037 -0.351 0.000 0.623 200 A CB -1.020 17.576 19.000 -0.673 0.000 0.818 200 A HN 0.187 nan 8.150 nan 0.000 0.443 201 F N -0.300 119.513 119.950 -0.228 0.000 2.134 201 F HA -0.169 4.362 4.527 0.006 0.000 0.299 201 F C 2.437 178.139 175.800 -0.164 0.000 1.097 201 F CA 1.314 59.207 58.000 -0.178 0.000 1.264 201 F CB -0.245 38.690 39.000 -0.107 0.000 1.001 201 F HN 0.038 nan 8.300 nan 0.000 0.479 202 V N -0.211 119.684 119.914 -0.032 0.000 2.287 202 V HA -0.337 3.787 4.120 0.007 0.000 0.248 202 V C 2.101 178.064 176.094 -0.218 0.000 1.053 202 V CA 1.893 64.114 62.300 -0.131 0.000 1.027 202 V CB -0.820 30.852 31.823 -0.251 0.000 0.646 202 V HN 0.253 nan 8.190 nan 0.000 0.447 203 F N 0.391 120.146 119.950 -0.325 0.000 2.095 203 F HA -0.210 4.321 4.527 0.007 0.000 0.298 203 F C 2.578 178.016 175.800 -0.603 0.000 1.104 203 F CA 1.763 59.444 58.000 -0.532 0.000 1.232 203 F CB -0.438 37.975 39.000 -0.978 0.000 0.987 203 F HN 0.202 nan 8.300 nan 0.000 0.475 204 N N -0.772 117.647 118.700 -0.468 0.000 2.120 204 N HA -0.229 4.515 4.740 0.007 0.000 0.188 204 N C 1.838 177.071 175.510 -0.461 0.000 1.024 204 N CA 1.208 53.934 53.050 -0.540 0.000 0.852 204 N CB -0.580 37.634 38.487 -0.455 0.000 1.003 204 N HN 0.293 nan 8.380 nan 0.000 0.424 205 H N 1.871 120.800 119.070 -0.235 0.000 2.352 205 H HA -0.041 4.519 4.556 0.007 0.000 0.299 205 H C 1.743 177.053 175.328 -0.030 0.000 1.097 205 H CA 1.699 57.734 56.048 -0.021 0.000 1.311 205 H CB -0.023 29.775 29.762 0.061 0.000 1.377 205 H HN 0.321 nan 8.280 nan 0.000 0.504 206 Q N -0.556 119.233 119.800 -0.017 0.000 2.119 206 Q HA -0.067 4.277 4.340 0.007 0.000 0.201 206 Q C 2.637 178.623 176.000 -0.023 0.000 0.972 206 Q CA 1.248 57.017 55.803 -0.056 0.000 0.847 206 Q CB 0.163 28.866 28.738 -0.058 0.000 0.903 206 Q HN 0.265 nan 8.270 nan 0.000 0.433 207 V N 0.549 120.402 119.914 -0.102 0.000 2.282 207 V HA -0.280 3.845 4.120 0.007 0.000 0.249 207 V C 1.892 177.979 176.094 -0.012 0.000 1.057 207 V CA 1.861 64.109 62.300 -0.088 0.000 1.032 207 V CB -0.624 31.100 31.823 -0.165 0.000 0.645 207 V HN 0.280 nan 8.190 nan 0.000 0.447 208 F N 0.758 120.761 119.950 0.088 0.000 2.186 208 F HA -0.030 4.500 4.527 0.006 0.000 0.299 208 F C 2.440 178.269 175.800 0.050 0.000 1.090 208 F CA 0.771 58.817 58.000 0.077 0.000 1.307 208 F CB -1.502 37.654 39.000 0.259 0.000 1.019 208 F HN 0.103 nan 8.300 nan 0.000 0.489 209 A N 0.143 123.133 122.820 0.282 0.000 1.908 209 A HA -0.201 4.124 4.320 0.007 0.000 0.218 209 A C 2.028 179.657 177.584 0.076 0.000 1.181 209 A CA 2.126 54.263 52.037 0.166 0.000 0.627 209 A CB -0.870 18.172 19.000 0.070 0.000 0.818 209 A HN 0.266 nan 8.150 nan 0.000 0.445 210 D N -0.056 120.362 120.400 0.030 0.000 2.117 210 D HA -0.094 4.551 4.640 0.007 0.000 0.197 210 D C 1.891 178.156 176.300 -0.058 0.000 0.987 210 D CA 0.961 54.958 54.000 -0.006 0.000 0.829 210 D CB -0.377 40.419 40.800 -0.007 0.000 0.961 210 D HN 0.438 nan 8.370 nan 0.000 0.460 211 L N 0.262 121.382 121.223 -0.172 0.000 2.131 211 L HA -0.055 4.289 4.340 0.007 0.000 0.210 211 L C 2.290 178.988 176.870 -0.286 0.000 1.092 211 L CA 1.252 55.835 54.840 -0.429 0.000 0.759 211 L CB -0.310 41.096 42.059 -1.089 0.000 0.903 211 L HN 0.086 nan 8.230 nan 0.000 0.435 212 G N -0.667 108.102 108.800 -0.052 0.000 2.813 212 G HA2 -0.048 3.916 3.960 0.007 0.000 0.209 212 G HA3 -0.048 3.916 3.960 0.007 0.000 0.209 212 G C 0.550 175.532 174.900 0.138 0.000 1.150 212 G CA -0.308 44.924 45.100 0.219 0.000 0.785 212 G HN 0.207 nan 8.290 nan 0.000 0.535 213 K N 0.585 121.028 120.400 0.072 0.000 2.416 213 K HA 0.376 4.701 4.320 0.007 0.000 0.283 213 K C 1.200 177.835 176.600 0.060 0.000 1.037 213 K CA 0.634 56.956 56.287 0.059 0.000 0.995 213 K CB 0.714 33.235 32.500 0.036 0.000 0.938 213 K HN 0.163 nan 8.250 nan 0.000 0.475 214 G N 2.451 111.286 108.800 0.058 0.000 2.160 214 G HA2 -0.262 3.702 3.960 0.007 0.000 0.251 214 G HA3 -0.262 3.702 3.960 0.007 0.000 0.251 214 G C -0.052 174.886 174.900 0.064 0.000 1.008 214 G CA 0.049 45.180 45.100 0.052 0.000 0.724 214 G HN 0.434 nan 8.290 nan 0.000 0.514 215 L N 0.000 121.274 121.223 0.086 0.000 2.949 215 L HA 0.000 4.344 4.340 0.007 0.000 0.249 215 L CA 0.000 54.895 54.840 0.091 0.000 0.813 215 L CB 0.000 42.147 42.059 0.147 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502