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 1yyw_1_A DATA FIRST_RESID 2 DATA SEQUENCE KMLEQLEKKL GYTFKDKSLL EKALTHVSYS KKEHYETLEF LGDALVNFFI DATA SEQUENCE VDLLVQYSPN KREGFLSPLK AYLISEEFFN LLAQKLELHK FIRIKRGKIN DATA SEQUENCE ETIIGDVFEA LWAAVYIDSG RDANFTRELF YKLFKEDILS AIKEGRVKKD DATA SEQUENCE YKTILQEITQ KRWKERPEYR LISVEGPHHK KKFIVEAKIK EYRTLGEGKS DATA SEQUENCE KKEAEQRAAE ELIKLLEES 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.611 176.600 0.019 0.000 0.988 2 K CA 0.000 56.289 56.287 0.003 0.000 0.838 2 K CB 0.000 32.500 32.500 0.001 0.000 1.064 3 M N 1.738 121.362 119.600 0.040 0.000 2.414 3 M HA 0.163 4.626 4.480 -0.030 0.000 0.251 3 M C 0.738 177.098 176.300 0.099 0.000 1.116 3 M CA 0.566 55.926 55.300 0.099 0.000 1.056 3 M CB 0.366 33.049 32.600 0.139 0.000 1.388 3 M HN 0.453 nan 8.290 nan 0.000 0.487 4 L N 0.846 122.057 121.223 -0.020 0.000 2.141 4 L HA -0.113 4.210 4.340 -0.030 0.000 0.209 4 L C 1.942 178.699 176.870 -0.188 0.000 1.094 4 L CA 1.562 56.298 54.840 -0.173 0.000 0.763 4 L CB -0.792 41.144 42.059 -0.205 0.000 0.908 4 L HN 0.311 nan 8.230 nan 0.000 0.437 5 E N -0.415 119.731 120.200 -0.090 0.000 2.219 5 E HA -0.300 4.032 4.350 -0.030 0.000 0.198 5 E C 2.115 178.674 176.600 -0.067 0.000 0.998 5 E CA 1.248 57.607 56.400 -0.068 0.000 0.818 5 E CB -0.184 29.499 29.700 -0.029 0.000 0.741 5 E HN 0.639 nan 8.360 nan 0.000 0.477 6 Q N -0.030 119.746 119.800 -0.039 0.000 2.123 6 Q HA -0.115 4.207 4.340 -0.030 0.000 0.199 6 Q C 2.251 178.170 176.000 -0.136 0.000 0.966 6 Q CA 0.633 56.450 55.803 0.022 0.000 0.845 6 Q CB -0.031 28.846 28.738 0.232 0.000 0.907 6 Q HN 0.205 nan 8.270 nan 0.000 0.439 7 L N 1.298 122.196 121.223 -0.541 0.000 2.072 7 L HA -0.102 4.220 4.340 -0.030 0.000 0.205 7 L C 1.731 178.395 176.870 -0.344 0.000 1.079 7 L CA 1.791 56.139 54.840 -0.820 0.000 0.752 7 L CB -0.314 40.967 42.059 -1.297 0.000 0.906 7 L HN 0.088 nan 8.230 nan 0.000 0.436 8 E N -0.526 119.534 120.200 -0.234 0.000 2.209 8 E HA -0.274 4.058 4.350 -0.030 0.000 0.196 8 E C 1.919 178.487 176.600 -0.054 0.000 0.993 8 E CA 1.003 57.354 56.400 -0.082 0.000 0.819 8 E CB -0.042 29.631 29.700 -0.044 0.000 0.745 8 E HN 0.270 nan 8.360 nan 0.000 0.477 9 K N 1.696 122.057 120.400 -0.066 0.000 2.155 9 K HA -0.093 4.209 4.320 -0.030 0.000 0.203 9 K C 1.617 178.202 176.600 -0.024 0.000 1.052 9 K CA 1.280 57.549 56.287 -0.030 0.000 0.948 9 K CB 0.147 32.640 32.500 -0.013 0.000 0.728 9 K HN -0.061 nan 8.250 nan 0.000 0.448 10 K N 0.046 120.421 120.400 -0.043 0.000 2.031 10 K HA 0.008 4.310 4.320 -0.030 0.000 0.205 10 K C 2.098 178.671 176.600 -0.046 0.000 1.049 10 K CA 1.396 57.665 56.287 -0.029 0.000 0.939 10 K CB -0.228 32.264 32.500 -0.013 0.000 0.717 10 K HN 0.065 nan 8.250 nan 0.000 0.438 11 L N -0.152 121.032 121.223 -0.066 0.000 2.012 11 L HA -0.125 4.197 4.340 -0.030 0.000 0.210 11 L C 1.477 178.337 176.870 -0.016 0.000 1.073 11 L CA 1.486 56.283 54.840 -0.071 0.000 0.748 11 L CB -0.593 41.413 42.059 -0.089 0.000 0.891 11 L HN 0.606 nan 8.230 nan 0.000 0.431 12 G N -1.723 107.089 108.800 0.020 0.000 2.131 12 G HA2 -0.311 3.631 3.960 -0.030 0.000 0.201 12 G HA3 -0.311 3.631 3.960 -0.030 0.000 0.201 12 G C -0.324 174.659 174.900 0.138 0.000 1.000 12 G CA -0.117 45.013 45.100 0.049 0.000 0.680 12 G HN 0.288 nan 8.290 nan 0.000 0.514 13 Y N 0.882 121.172 120.300 -0.016 0.000 2.386 13 Y HA 0.623 5.155 4.550 -0.029 0.000 0.334 13 Y C -0.359 175.565 175.900 0.040 0.000 1.002 13 Y CA -0.542 57.561 58.100 0.004 0.000 1.068 13 Y CB 1.897 40.323 38.460 -0.056 0.000 1.203 13 Y HN 0.094 nan 8.280 nan 0.000 0.443 14 T N 7.541 121.755 114.554 -0.567 0.000 2.756 14 T HA 0.366 4.698 4.350 -0.030 0.000 0.290 14 T C -0.617 173.746 174.700 -0.561 0.000 0.985 14 T CA -0.291 61.597 62.100 -0.353 0.000 0.955 14 T CB -0.208 68.531 68.868 -0.214 0.000 0.930 14 T HN 0.345 nan 8.240 nan 0.000 0.451 15 F N 2.271 121.976 119.950 -0.409 0.000 2.553 15 F HA 0.197 4.706 4.527 -0.029 0.000 0.356 15 F C 1.768 177.467 175.800 -0.168 0.000 1.142 15 F CA -0.233 57.635 58.000 -0.222 0.000 1.322 15 F CB 0.660 39.633 39.000 -0.045 0.000 1.126 15 F HN 0.519 nan 8.300 nan 0.000 0.599 16 K N 0.170 120.596 120.400 0.043 0.000 2.128 16 K HA -0.055 4.247 4.320 -0.030 0.000 0.202 16 K C 0.271 176.912 176.600 0.069 0.000 1.050 16 K CA 0.901 57.196 56.287 0.013 0.000 0.966 16 K CB 0.097 32.592 32.500 -0.009 0.000 0.759 16 K HN 0.455 nan 8.250 nan 0.000 0.454 17 D N 1.297 121.784 120.400 0.145 0.000 2.493 17 D HA 0.044 4.666 4.640 -0.030 0.000 0.235 17 D C 0.266 176.656 176.300 0.149 0.000 1.117 17 D CA -0.059 54.017 54.000 0.127 0.000 0.930 17 D CB 0.687 41.561 40.800 0.123 0.000 1.010 17 D HN -0.169 nan 8.370 nan 0.000 0.514 18 K N 1.095 121.532 120.400 0.061 0.000 2.442 18 K HA -0.056 4.246 4.320 -0.030 0.000 0.199 18 K C 1.524 178.065 176.600 -0.099 0.000 1.044 18 K CA 0.348 56.608 56.287 -0.045 0.000 0.941 18 K CB 0.063 32.532 32.500 -0.050 0.000 0.759 18 K HN 0.278 nan 8.250 nan 0.000 0.472 19 S N 1.301 116.983 115.700 -0.029 0.000 2.371 19 S HA -0.007 4.445 4.470 -0.030 0.000 0.224 19 S C 2.024 176.597 174.600 -0.046 0.000 1.029 19 S CA 0.536 58.717 58.200 -0.032 0.000 0.978 19 S CB -0.129 63.073 63.200 0.004 0.000 0.833 19 S HN 0.193 nan 8.310 nan 0.000 0.466 20 L N 1.330 122.557 121.223 0.007 0.000 1.956 20 L HA -0.186 4.136 4.340 -0.030 0.000 0.216 20 L C 2.457 179.263 176.870 -0.106 0.000 1.073 20 L CA 1.459 56.326 54.840 0.044 0.000 0.762 20 L CB -0.692 41.523 42.059 0.259 0.000 0.889 20 L HN 0.293 nan 8.230 nan 0.000 0.433 21 L N -0.352 120.600 121.223 -0.452 0.000 2.064 21 L HA -0.333 3.989 4.340 -0.030 0.000 0.216 21 L C 2.589 179.270 176.870 -0.314 0.000 1.077 21 L CA 1.694 56.130 54.840 -0.673 0.000 0.766 21 L CB -0.210 41.113 42.059 -1.228 0.000 0.890 21 L HN 0.368 nan 8.230 nan 0.000 0.435 22 E N -0.773 119.286 120.200 -0.236 0.000 2.107 22 E HA -0.262 4.070 4.350 -0.030 0.000 0.191 22 E C 2.091 178.640 176.600 -0.084 0.000 0.982 22 E CA 0.941 57.253 56.400 -0.146 0.000 0.809 22 E CB 0.031 29.660 29.700 -0.117 0.000 0.756 22 E HN 0.383 nan 8.360 nan 0.000 0.459 23 K N 0.695 121.065 120.400 -0.050 0.000 2.148 23 K HA -0.088 4.214 4.320 -0.030 0.000 0.204 23 K C 1.945 178.574 176.600 0.047 0.000 1.050 23 K CA 1.056 57.343 56.287 -0.000 0.000 0.942 23 K CB 0.014 32.521 32.500 0.012 0.000 0.724 23 K HN 0.048 nan 8.250 nan 0.000 0.446 24 A N 0.783 123.627 122.820 0.039 0.000 1.970 24 A HA 0.034 4.336 4.320 -0.030 0.000 0.216 24 A C 1.821 179.492 177.584 0.146 0.000 1.170 24 A CA 0.646 52.744 52.037 0.101 0.000 0.645 24 A CB -0.172 18.847 19.000 0.033 0.000 0.816 24 A HN 0.292 nan 8.150 nan 0.000 0.447 25 L N 0.022 121.278 121.223 0.055 0.000 2.591 25 L HA 0.056 4.378 4.340 -0.030 0.000 0.228 25 L C 0.055 176.968 176.870 0.072 0.000 1.133 25 L CA 0.125 55.005 54.840 0.067 0.000 0.880 25 L CB -0.165 41.882 42.059 -0.019 0.000 1.033 25 L HN 0.121 nan 8.230 nan 0.000 0.450 26 T N 0.029 114.613 114.554 0.049 0.000 2.728 26 T HA 0.155 4.487 4.350 -0.030 0.000 0.296 26 T C -0.053 174.666 174.700 0.033 0.000 0.940 26 T CA -0.245 61.826 62.100 -0.048 0.000 1.013 26 T CB 0.569 69.392 68.868 -0.075 0.000 0.912 26 T HN 0.059 nan 8.240 nan 0.000 0.484 27 H N 3.245 122.308 119.070 -0.012 0.000 2.551 27 H HA 0.218 4.756 4.556 -0.030 0.000 0.358 27 H C 1.207 176.409 175.328 -0.210 0.000 1.151 27 H CA -0.677 55.275 56.048 -0.160 0.000 1.374 27 H CB 0.959 30.800 29.762 0.132 0.000 1.473 27 H HN 0.325 nan 8.280 nan 0.000 0.574 28 V N 3.438 123.110 119.914 -0.404 0.000 2.233 28 V HA -0.350 3.752 4.120 -0.030 0.000 0.252 28 V C 2.523 178.614 176.094 -0.006 0.000 1.063 28 V CA 2.423 64.446 62.300 -0.462 0.000 1.032 28 V CB -1.186 30.285 31.823 -0.587 0.000 0.645 28 V HN 0.709 nan 8.190 nan 0.000 0.446 29 S N -1.214 114.632 115.700 0.243 0.000 2.372 29 S HA -0.304 4.148 4.470 -0.030 0.000 0.227 29 S C 1.845 176.486 174.600 0.070 0.000 1.044 29 S CA 2.314 60.554 58.200 0.066 0.000 1.050 29 S CB -0.604 62.563 63.200 -0.054 0.000 0.901 29 S HN 0.686 nan 8.310 nan 0.000 0.447 30 Y N 1.723 122.035 120.300 0.021 0.000 2.165 30 Y HA -0.037 4.496 4.550 -0.029 0.000 0.286 30 Y C 1.169 177.075 175.900 0.011 0.000 1.155 30 Y CA 1.275 59.386 58.100 0.019 0.000 1.164 30 Y CB 0.085 38.577 38.460 0.053 0.000 0.978 30 Y HN 0.260 nan 8.280 nan 0.000 0.513 31 S N 0.037 115.885 115.700 0.247 0.000 2.465 31 S HA 0.177 4.629 4.470 -0.030 0.000 0.186 31 S C 0.220 174.882 174.600 0.104 0.000 0.839 31 S CA -0.688 57.611 58.200 0.166 0.000 1.037 31 S CB -0.194 63.185 63.200 0.300 0.000 1.407 31 S HN 0.352 nan 8.310 nan 0.000 0.396 32 K N 3.421 123.830 120.400 0.015 0.000 2.442 32 K HA -0.074 4.229 4.320 -0.030 0.000 0.198 32 K C 1.247 177.925 176.600 0.129 0.000 1.044 32 K CA 0.758 57.029 56.287 -0.027 0.000 0.948 32 K CB -0.330 32.128 32.500 -0.070 0.000 0.762 32 K HN 0.631 nan 8.250 nan 0.000 0.472 33 K N 1.103 121.565 120.400 0.102 0.000 2.044 33 K HA -0.197 4.105 4.320 -0.030 0.000 0.210 33 K C 0.165 176.831 176.600 0.110 0.000 1.049 33 K CA 1.939 58.279 56.287 0.089 0.000 0.927 33 K CB -0.161 32.379 32.500 0.067 0.000 0.713 33 K HN 0.508 nan 8.250 nan 0.000 0.443 34 E N 0.174 120.461 120.200 0.146 0.000 2.428 34 E HA 0.157 4.489 4.350 -0.030 0.000 0.307 34 E C -0.726 175.936 176.600 0.103 0.000 0.902 34 E CA -0.779 55.668 56.400 0.079 0.000 0.799 34 E CB 0.447 30.164 29.700 0.029 0.000 1.351 34 E HN 0.231 nan 8.360 nan 0.000 0.392 35 H N 0.974 120.000 119.070 -0.074 0.000 2.995 35 H HA 0.289 4.827 4.556 -0.030 0.000 0.305 35 H C 0.042 175.307 175.328 -0.105 0.000 1.510 35 H CA -1.117 54.834 56.048 -0.163 0.000 1.376 35 H CB -0.210 29.330 29.762 -0.371 0.000 1.918 35 H HN 0.563 nan 8.280 nan 0.000 0.709 36 Y N -0.382 119.957 120.300 0.065 0.000 2.487 36 Y HA 0.183 4.716 4.550 -0.029 0.000 0.339 36 Y C 1.455 177.344 175.900 -0.018 0.000 1.191 36 Y CA -0.043 58.060 58.100 0.005 0.000 1.279 36 Y CB -0.780 37.702 38.460 0.037 0.000 1.122 36 Y HN 0.770 nan 8.280 nan 0.000 0.500 37 E N 0.122 120.327 120.200 0.009 0.000 2.250 37 E HA -0.079 4.253 4.350 -0.030 0.000 0.192 37 E C 1.056 177.722 176.600 0.111 0.000 0.986 37 E CA 1.131 57.603 56.400 0.120 0.000 0.849 37 E CB 0.180 29.840 29.700 -0.066 0.000 0.797 37 E HN 0.444 nan 8.360 nan 0.000 0.482 38 T N 0.367 114.936 114.554 0.024 0.000 3.015 38 T HA 0.187 4.520 4.350 -0.030 0.000 0.250 38 T C 1.581 176.362 174.700 0.135 0.000 1.057 38 T CA -0.130 61.995 62.100 0.042 0.000 1.066 38 T CB 0.201 69.032 68.868 -0.061 0.000 0.959 38 T HN 0.104 nan 8.240 nan 0.000 0.488 39 L N 1.360 122.653 121.223 0.116 0.000 2.179 39 L HA 0.022 4.344 4.340 -0.030 0.000 0.208 39 L C 2.775 179.731 176.870 0.143 0.000 1.096 39 L CA 1.274 56.192 54.840 0.130 0.000 0.779 39 L CB -0.320 41.807 42.059 0.112 0.000 0.922 39 L HN 0.458 nan 8.230 nan 0.000 0.443 40 E N -0.123 120.174 120.200 0.162 0.000 2.158 40 E HA -0.255 4.077 4.350 -0.030 0.000 0.191 40 E C 2.206 178.880 176.600 0.124 0.000 0.982 40 E CA 0.815 57.279 56.400 0.107 0.000 0.823 40 E CB -0.458 29.296 29.700 0.090 0.000 0.766 40 E HN 0.362 nan 8.360 nan 0.000 0.468 41 F N 1.505 121.478 119.950 0.038 0.000 2.171 41 F HA -0.127 4.383 4.527 -0.028 0.000 0.300 41 F C 2.012 177.816 175.800 0.006 0.000 1.090 41 F CA 1.236 59.251 58.000 0.026 0.000 1.293 41 F CB -0.077 38.940 39.000 0.027 0.000 1.013 41 F HN 0.132 nan 8.300 nan 0.000 0.486 42 L N 0.453 121.822 121.223 0.243 0.000 2.007 42 L HA 0.119 4.442 4.340 -0.030 0.000 0.205 42 L C 2.554 179.408 176.870 -0.027 0.000 1.073 42 L CA 2.223 57.135 54.840 0.121 0.000 0.744 42 L CB -1.592 40.559 42.059 0.154 0.000 0.898 42 L HN 0.147 nan 8.230 nan 0.000 0.435 43 G N -0.885 107.918 108.800 0.005 0.000 2.462 43 G HA2 -0.344 3.598 3.960 -0.030 0.000 0.220 43 G HA3 -0.344 3.598 3.960 -0.030 0.000 0.220 43 G C 1.405 176.243 174.900 -0.104 0.000 1.121 43 G CA 0.871 45.950 45.100 -0.035 0.000 0.758 43 G HN 0.544 nan 8.290 nan 0.000 0.559 44 D N 1.210 121.544 120.400 -0.110 0.000 2.106 44 D HA -0.146 4.476 4.640 -0.030 0.000 0.191 44 D C 2.727 178.935 176.300 -0.154 0.000 0.997 44 D CA 1.576 55.499 54.000 -0.129 0.000 0.834 44 D CB -0.240 40.431 40.800 -0.214 0.000 0.956 44 D HN 0.267 nan 8.370 nan 0.000 0.448 45 A N 0.411 123.099 122.820 -0.219 0.000 1.929 45 A HA -0.084 4.218 4.320 -0.030 0.000 0.216 45 A C 2.228 179.661 177.584 -0.253 0.000 1.176 45 A CA 0.964 52.873 52.037 -0.213 0.000 0.628 45 A CB -0.681 18.187 19.000 -0.220 0.000 0.816 45 A HN 0.349 nan 8.150 nan 0.000 0.444 46 L N 0.233 121.256 121.223 -0.334 0.000 1.943 46 L HA -0.144 4.178 4.340 -0.030 0.000 0.215 46 L C 2.420 178.794 176.870 -0.827 0.000 1.074 46 L CA 2.341 56.809 54.840 -0.620 0.000 0.759 46 L CB -0.757 40.978 42.059 -0.539 0.000 0.888 46 L HN 0.172 nan 8.230 nan 0.000 0.433 47 V N 0.909 120.566 119.914 -0.429 0.000 2.453 47 V HA -0.334 3.768 4.120 -0.030 0.000 0.252 47 V C 2.533 178.547 176.094 -0.134 0.000 1.068 47 V CA 1.930 64.113 62.300 -0.195 0.000 1.070 47 V CB -1.314 30.510 31.823 0.002 0.000 0.664 47 V HN 0.676 nan 8.190 nan 0.000 0.461 48 N N 0.557 119.195 118.700 -0.103 0.000 2.043 48 N HA -0.243 4.479 4.740 -0.030 0.000 0.193 48 N C 1.989 177.464 175.510 -0.059 0.000 1.037 48 N CA 2.167 55.200 53.050 -0.028 0.000 0.851 48 N CB -0.292 38.174 38.487 -0.035 0.000 1.027 48 N HN 0.471 nan 8.380 nan 0.000 0.422 49 F N 1.071 120.845 119.950 -0.294 0.000 2.216 49 F HA -0.065 4.444 4.527 -0.031 0.000 0.300 49 F C 1.793 177.480 175.800 -0.188 0.000 1.085 49 F CA 0.924 58.760 58.000 -0.272 0.000 1.326 49 F CB -0.681 38.091 39.000 -0.380 0.000 1.027 49 F HN -0.076 nan 8.300 nan 0.000 0.497 50 F N 0.715 120.304 119.950 -0.602 0.000 2.171 50 F HA -0.166 4.341 4.527 -0.034 0.000 0.300 50 F C 2.317 177.868 175.800 -0.415 0.000 1.090 50 F CA 1.301 58.835 58.000 -0.776 0.000 1.293 50 F CB -1.090 37.238 39.000 -1.121 0.000 1.013 50 F HN 0.024 nan 8.300 nan 0.000 0.486 51 I N -1.283 119.236 120.570 -0.084 0.000 2.385 51 I HA -0.159 3.993 4.170 -0.030 0.000 0.244 51 I C 2.206 178.312 176.117 -0.018 0.000 1.089 51 I CA 0.550 61.859 61.300 0.014 0.000 1.410 51 I CB -0.746 37.308 38.000 0.091 0.000 1.117 51 I HN -0.197 nan 8.210 nan 0.000 0.429 52 V N 1.421 121.314 119.914 -0.034 0.000 2.546 52 V HA -0.328 3.774 4.120 -0.030 0.000 0.254 52 V C 2.219 178.302 176.094 -0.018 0.000 1.076 52 V CA 2.279 64.568 62.300 -0.019 0.000 1.087 52 V CB -0.794 31.035 31.823 0.010 0.000 0.674 52 V HN 0.510 nan 8.190 nan 0.000 0.470 53 D N -0.177 120.182 120.400 -0.067 0.000 2.103 53 D HA -0.125 4.498 4.640 -0.030 0.000 0.199 53 D C 1.963 178.258 176.300 -0.007 0.000 0.978 53 D CA 1.010 54.974 54.000 -0.060 0.000 0.829 53 D CB -0.121 40.527 40.800 -0.254 0.000 0.981 53 D HN 0.289 nan 8.370 nan 0.000 0.464 54 L N 0.426 121.661 121.223 0.020 0.000 2.046 54 L HA -0.045 4.277 4.340 -0.030 0.000 0.208 54 L C 2.315 179.219 176.870 0.056 0.000 1.077 54 L CA 1.267 56.115 54.840 0.013 0.000 0.747 54 L CB -1.039 40.948 42.059 -0.120 0.000 0.896 54 L HN 0.185 nan 8.230 nan 0.000 0.432 55 L N -1.148 120.089 121.223 0.022 0.000 1.970 55 L HA -0.186 4.136 4.340 -0.030 0.000 0.212 55 L C 2.422 179.306 176.870 0.023 0.000 1.071 55 L CA 2.068 56.918 54.840 0.017 0.000 0.751 55 L CB -0.987 41.053 42.059 -0.031 0.000 0.889 55 L HN 0.094 nan 8.230 nan 0.000 0.432 56 V N 0.700 120.615 119.914 0.002 0.000 2.324 56 V HA -0.354 3.748 4.120 -0.030 0.000 0.250 56 V C 2.670 178.750 176.094 -0.024 0.000 1.060 56 V CA 2.286 64.585 62.300 -0.001 0.000 1.042 56 V CB -1.045 30.778 31.823 -0.001 0.000 0.650 56 V HN 0.837 nan 8.190 nan 0.000 0.450 57 Q N -1.820 117.930 119.800 -0.084 0.000 2.432 57 Q HA -0.086 4.236 4.340 -0.030 0.000 0.205 57 Q C 1.003 176.805 176.000 -0.330 0.000 0.945 57 Q CA 1.178 56.847 55.803 -0.224 0.000 0.924 57 Q CB -0.037 28.498 28.738 -0.337 0.000 1.016 57 Q HN 0.650 nan 8.270 nan 0.000 0.503 58 Y N 0.630 120.927 120.300 -0.005 0.000 2.706 58 Y HA 0.400 4.962 4.550 0.020 0.000 0.255 58 Y C -0.206 175.707 175.900 0.022 0.000 1.163 58 Y CA -0.893 57.205 58.100 -0.003 0.000 1.174 58 Y CB 1.282 39.722 38.460 -0.034 0.000 1.200 58 Y HN 0.007 nan 8.280 nan 0.000 0.544 59 S N 1.785 117.583 115.700 0.164 0.000 2.489 59 S HA 0.306 4.758 4.470 -0.030 0.000 0.291 59 S C -1.209 173.504 174.600 0.188 0.000 1.151 59 S CA -1.566 56.746 58.200 0.187 0.000 1.082 59 S CB 1.067 64.367 63.200 0.166 0.000 1.019 59 S HN 0.122 nan 8.310 nan 0.000 0.492 60 P HA -0.091 nan 4.420 nan 0.000 0.215 60 P C -0.068 177.252 177.300 0.032 0.000 1.153 60 P CA 1.041 64.195 63.100 0.091 0.000 0.853 60 P CB -0.160 31.566 31.700 0.044 0.000 0.788 61 N N 0.273 119.012 118.700 0.065 0.000 2.407 61 N HA 0.151 4.873 4.740 -0.030 0.000 0.277 61 N C 0.315 175.957 175.510 0.220 0.000 0.995 61 N CA -0.689 52.368 53.050 0.012 0.000 0.903 61 N CB 0.976 39.261 38.487 -0.336 0.000 1.218 61 N HN -0.097 nan 8.380 nan 0.000 0.487 62 K N 2.186 122.650 120.400 0.106 0.000 2.684 62 K HA 0.304 4.606 4.320 -0.030 0.000 0.215 62 K C -0.271 176.372 176.600 0.071 0.000 1.073 62 K CA -0.484 55.859 56.287 0.093 0.000 1.197 62 K CB 0.222 32.750 32.500 0.047 0.000 0.955 62 K HN 0.180 nan 8.250 nan 0.000 0.473 63 R N 1.592 122.150 120.500 0.096 0.000 2.349 63 R HA 0.076 4.398 4.340 -0.030 0.000 0.299 63 R C 0.992 177.328 176.300 0.059 0.000 1.027 63 R CA -0.431 55.700 56.100 0.051 0.000 0.958 63 R CB 1.193 31.499 30.300 0.011 0.000 1.047 63 R HN 0.233 nan 8.270 nan 0.000 0.468 64 E N 2.433 122.643 120.200 0.017 0.000 2.097 64 E HA -0.162 4.170 4.350 -0.030 0.000 0.196 64 E C 1.594 178.192 176.600 -0.004 0.000 1.000 64 E CA 2.107 58.507 56.400 -0.000 0.000 0.804 64 E CB -0.033 29.660 29.700 -0.010 0.000 0.740 64 E HN 0.856 nan 8.360 nan 0.000 0.454 65 G N -0.343 108.457 108.800 -0.001 0.000 2.432 65 G HA2 -0.264 3.678 3.960 -0.030 0.000 0.219 65 G HA3 -0.264 3.678 3.960 -0.030 0.000 0.219 65 G C 1.452 176.381 174.900 0.048 0.000 1.135 65 G CA 0.765 45.862 45.100 -0.006 0.000 0.767 65 G HN 0.354 nan 8.290 nan 0.000 0.550 66 F N 0.679 120.579 119.950 -0.083 0.000 2.374 66 F HA 0.335 4.839 4.527 -0.038 0.000 0.291 66 F C 2.316 178.084 175.800 -0.053 0.000 1.084 66 F CA 0.240 58.197 58.000 -0.072 0.000 1.413 66 F CB -0.102 38.853 39.000 -0.074 0.000 1.099 66 F HN 0.003 nan 8.300 nan 0.000 0.534 67 L N -0.801 120.327 121.223 -0.159 0.000 2.056 67 L HA -0.177 4.145 4.340 -0.030 0.000 0.207 67 L C 2.722 179.462 176.870 -0.216 0.000 1.078 67 L CA 1.391 56.085 54.840 -0.243 0.000 0.749 67 L CB -1.175 40.833 42.059 -0.085 0.000 0.901 67 L HN 0.204 nan 8.230 nan 0.000 0.433 68 S N 0.402 116.023 115.700 -0.132 0.000 2.378 68 S HA -0.154 4.298 4.470 -0.030 0.000 0.229 68 S C -0.257 174.267 174.600 -0.128 0.000 1.052 68 S CA 2.181 60.318 58.200 -0.104 0.000 1.084 68 S CB -0.957 62.203 63.200 -0.067 0.000 0.950 68 S HN 0.198 nan 8.310 nan 0.000 0.440 69 P HA 0.015 nan 4.420 nan 0.000 0.217 69 P C 1.312 178.505 177.300 -0.178 0.000 1.150 69 P CA 0.683 63.697 63.100 -0.144 0.000 0.832 69 P CB -0.051 31.571 31.700 -0.129 0.000 0.787 70 L N -0.102 120.949 121.223 -0.286 0.000 2.005 70 L HA -0.095 4.227 4.340 -0.030 0.000 0.207 70 L C 2.328 179.082 176.870 -0.194 0.000 1.072 70 L CA 1.785 56.460 54.840 -0.274 0.000 0.744 70 L CB -1.386 40.421 42.059 -0.421 0.000 0.895 70 L HN -0.133 nan 8.230 nan 0.000 0.433 71 K N 0.101 120.391 120.400 -0.184 0.000 2.360 71 K HA -0.089 4.213 4.320 -0.030 0.000 0.201 71 K C 1.888 178.413 176.600 -0.126 0.000 1.046 71 K CA 1.086 57.289 56.287 -0.141 0.000 0.945 71 K CB 0.011 32.447 32.500 -0.106 0.000 0.750 71 K HN 0.306 nan 8.250 nan 0.000 0.464 72 A N 0.011 122.766 122.820 -0.109 0.000 1.898 72 A HA -0.178 4.124 4.320 -0.030 0.000 0.216 72 A C 2.053 179.594 177.584 -0.072 0.000 1.181 72 A CA 1.198 53.188 52.037 -0.078 0.000 0.620 72 A CB -0.604 18.361 19.000 -0.059 0.000 0.819 72 A HN 0.470 nan 8.150 nan 0.000 0.442 73 Y N 0.311 120.478 120.300 -0.222 0.000 2.269 73 Y HA 0.118 4.649 4.550 -0.032 0.000 0.294 73 Y C 1.696 177.365 175.900 -0.385 0.000 1.120 73 Y CA 0.948 58.886 58.100 -0.269 0.000 1.159 73 Y CB -0.336 37.953 38.460 -0.285 0.000 1.024 73 Y HN 0.147 nan 8.280 nan 0.000 0.532 74 L N 1.245 122.112 121.223 -0.593 0.000 2.556 74 L HA -0.161 4.161 4.340 -0.030 0.000 0.230 74 L C 1.550 178.199 176.870 -0.369 0.000 1.163 74 L CA 1.582 55.973 54.840 -0.749 0.000 0.819 74 L CB -0.627 41.195 42.059 -0.395 0.000 0.939 74 L HN 0.518 nan 8.230 nan 0.000 0.452 75 I N -4.774 115.563 120.570 -0.389 0.000 4.225 75 I HA 0.220 4.372 4.170 -0.030 0.000 0.327 75 I C 0.922 176.673 176.117 -0.609 0.000 1.422 75 I CA -0.519 60.539 61.300 -0.403 0.000 1.150 75 I CB 0.279 38.228 38.000 -0.084 0.000 1.192 75 I HN 0.035 nan 8.210 nan 0.000 0.440 76 S N 0.665 116.038 115.700 -0.546 0.000 2.579 76 S HA 0.159 4.611 4.470 -0.030 0.000 0.275 76 S C 0.680 175.010 174.600 -0.451 0.000 1.345 76 S CA -0.172 57.816 58.200 -0.353 0.000 1.031 76 S CB 1.364 64.456 63.200 -0.181 0.000 0.892 76 S HN 0.303 nan 8.310 nan 0.000 0.529 77 E N 0.631 120.749 120.200 -0.137 0.000 2.520 77 E HA -0.037 4.295 4.350 -0.030 0.000 0.201 77 E C 1.420 178.018 176.600 -0.005 0.000 1.122 77 E CA 0.803 57.222 56.400 0.032 0.000 0.896 77 E CB -0.188 29.575 29.700 0.104 0.000 0.891 77 E HN 0.910 nan 8.360 nan 0.000 0.533 78 E N -1.816 118.335 120.200 -0.082 0.000 2.453 78 E HA -0.023 4.309 4.350 -0.030 0.000 0.211 78 E C 1.455 178.020 176.600 -0.057 0.000 0.897 78 E CA -0.169 56.221 56.400 -0.018 0.000 1.063 78 E CB -0.397 29.341 29.700 0.064 0.000 1.080 78 E HN 0.215 nan 8.360 nan 0.000 0.512 79 F N 1.069 120.759 119.950 -0.434 0.000 2.367 79 F HA 0.164 4.673 4.527 -0.031 0.000 0.298 79 F C 1.234 176.768 175.800 -0.442 0.000 1.094 79 F CA 0.324 57.989 58.000 -0.558 0.000 1.409 79 F CB 0.035 38.417 39.000 -1.030 0.000 1.064 79 F HN -0.121 nan 8.300 nan 0.000 0.528 80 F N 1.019 120.670 119.950 -0.498 0.000 2.186 80 F HA -0.145 4.363 4.527 -0.032 0.000 0.299 80 F C 2.318 177.631 175.800 -0.811 0.000 1.090 80 F CA 1.124 58.623 58.000 -0.836 0.000 1.307 80 F CB -1.449 37.223 39.000 -0.548 0.000 1.019 80 F HN 0.056 nan 8.300 nan 0.000 0.489 81 N N 0.431 118.983 118.700 -0.247 0.000 2.166 81 N HA -0.175 4.547 4.740 -0.030 0.000 0.186 81 N C 1.974 177.357 175.510 -0.211 0.000 1.019 81 N CA 1.117 54.063 53.050 -0.174 0.000 0.856 81 N CB -0.446 38.008 38.487 -0.055 0.000 0.993 81 N HN 0.216 nan 8.380 nan 0.000 0.426 82 L N 1.640 122.701 121.223 -0.270 0.000 2.083 82 L HA -0.070 4.252 4.340 -0.030 0.000 0.209 82 L C 1.900 178.577 176.870 -0.321 0.000 1.083 82 L CA 1.318 56.018 54.840 -0.233 0.000 0.752 82 L CB -0.482 41.458 42.059 -0.199 0.000 0.899 82 L HN 0.097 nan 8.230 nan 0.000 0.433 83 L N -0.891 119.966 121.223 -0.611 0.000 2.071 83 L HA 0.022 4.344 4.340 -0.030 0.000 0.201 83 L C 2.702 179.405 176.870 -0.278 0.000 1.076 83 L CA 0.951 55.409 54.840 -0.636 0.000 0.755 83 L CB -1.199 40.038 42.059 -1.369 0.000 0.915 83 L HN 0.250 nan 8.230 nan 0.000 0.445 84 A N 0.792 123.316 122.820 -0.494 0.000 1.948 84 A HA -0.292 4.010 4.320 -0.030 0.000 0.220 84 A C 2.255 179.875 177.584 0.059 0.000 1.177 84 A CA 2.120 54.114 52.037 -0.072 0.000 0.636 84 A CB -0.823 18.091 19.000 -0.144 0.000 0.815 84 A HN 0.670 nan 8.150 nan 0.000 0.449 85 Q N -0.456 119.350 119.800 0.009 0.000 2.291 85 Q HA -0.111 4.211 4.340 -0.030 0.000 0.206 85 Q C 1.470 177.522 176.000 0.087 0.000 0.976 85 Q CA 1.655 57.507 55.803 0.082 0.000 0.875 85 Q CB -0.359 28.435 28.738 0.092 0.000 0.927 85 Q HN 0.581 nan 8.270 nan 0.000 0.450 86 K N 0.254 120.715 120.400 0.101 0.000 2.555 86 K HA 0.076 4.378 4.320 -0.030 0.000 0.193 86 K C 0.691 177.367 176.600 0.126 0.000 1.032 86 K CA 0.421 56.779 56.287 0.118 0.000 1.004 86 K CB 0.247 32.839 32.500 0.153 0.000 0.804 86 K HN 0.336 nan 8.250 nan 0.000 0.496 87 L N -0.636 120.669 121.223 0.136 0.000 3.386 87 L HA 0.139 4.461 4.340 -0.030 0.000 0.307 87 L C -0.417 176.541 176.870 0.147 0.000 1.235 87 L CA -0.083 54.846 54.840 0.149 0.000 1.056 87 L CB 0.442 42.612 42.059 0.186 0.000 1.453 87 L HN 0.110 nan 8.230 nan 0.000 0.615 88 E N 0.492 120.670 120.200 -0.037 0.000 2.440 88 E HA -0.270 4.062 4.350 -0.030 0.000 0.246 88 E C 1.232 177.566 176.600 -0.443 0.000 1.165 88 E CA 0.318 56.414 56.400 -0.507 0.000 0.726 88 E CB -0.946 28.522 29.700 -0.387 0.000 1.271 88 E HN 0.292 nan 8.360 nan 0.000 0.397 89 L N 0.449 121.633 121.223 -0.064 0.000 2.351 89 L HA -0.221 4.101 4.340 -0.030 0.000 0.220 89 L C 2.094 178.998 176.870 0.056 0.000 1.127 89 L CA 2.754 57.671 54.840 0.129 0.000 0.786 89 L CB -0.354 41.805 42.059 0.168 0.000 0.914 89 L HN 0.437 nan 8.230 nan 0.000 0.443 90 H N -0.692 118.434 119.070 0.094 0.000 2.333 90 H HA -0.111 4.427 4.556 -0.030 0.000 0.302 90 H C 1.930 177.246 175.328 -0.019 0.000 1.075 90 H CA 1.592 57.663 56.048 0.039 0.000 1.348 90 H CB -0.898 28.872 29.762 0.012 0.000 1.393 90 H HN 0.498 nan 8.280 nan 0.000 0.509 91 K N -0.151 120.243 120.400 -0.010 0.000 2.365 91 K HA -0.036 4.267 4.320 -0.030 0.000 0.199 91 K C 0.904 177.334 176.600 -0.283 0.000 1.045 91 K CA 1.151 57.360 56.287 -0.131 0.000 0.962 91 K CB -0.146 32.160 32.500 -0.324 0.000 0.759 91 K HN 0.239 nan 8.250 nan 0.000 0.469 92 F N 2.670 122.607 119.950 -0.022 0.000 2.317 92 F HA 0.218 4.727 4.527 -0.030 0.000 0.293 92 F C 1.399 177.184 175.800 -0.024 0.000 1.085 92 F CA -0.817 57.163 58.000 -0.034 0.000 1.390 92 F CB -0.215 38.747 39.000 -0.065 0.000 1.077 92 F HN -0.051 nan 8.300 nan 0.000 0.517 93 I N 1.219 121.894 120.570 0.176 0.000 2.993 93 I HA 0.180 4.333 4.170 -0.030 0.000 0.286 93 I C 0.151 176.312 176.117 0.074 0.000 1.215 93 I CA -0.502 60.871 61.300 0.121 0.000 1.393 93 I CB 0.516 38.613 38.000 0.161 0.000 1.371 93 I HN 0.144 nan 8.210 nan 0.000 0.602 94 R N 6.038 126.539 120.500 0.002 0.000 2.500 94 R HA 0.693 5.015 4.340 -0.030 0.000 0.299 94 R C -1.517 174.845 176.300 0.103 0.000 1.038 94 R CA -0.733 55.347 56.100 -0.034 0.000 0.903 94 R CB 1.586 31.674 30.300 -0.353 0.000 1.177 94 R HN 0.884 nan 8.270 nan 0.000 0.455 95 I N 2.756 123.479 120.570 0.255 0.000 2.646 95 I HA 0.343 4.495 4.170 -0.030 0.000 0.299 95 I C 0.057 176.303 176.117 0.216 0.000 1.036 95 I CA -0.873 60.570 61.300 0.239 0.000 1.074 95 I CB 2.440 40.439 38.000 -0.002 0.000 1.258 95 I HN 0.667 nan 8.210 nan 0.000 0.430 96 K N 4.971 125.440 120.400 0.115 0.000 2.025 96 K HA 0.205 4.507 4.320 -0.030 0.000 0.211 96 K C 0.113 176.694 176.600 -0.032 0.000 1.029 96 K CA 1.285 57.562 56.287 -0.016 0.000 0.948 96 K CB 0.061 32.499 32.500 -0.104 0.000 0.768 96 K HN 0.499 nan 8.250 nan 0.000 0.446 97 R N 0.147 120.615 120.500 -0.053 0.000 2.202 97 R HA 0.470 4.792 4.340 -0.030 0.000 0.334 97 R C -0.125 176.134 176.300 -0.070 0.000 1.036 97 R CA 0.224 56.292 56.100 -0.052 0.000 0.878 97 R CB 0.973 31.246 30.300 -0.046 0.000 1.067 97 R HN 0.625 nan 8.270 nan 0.000 0.457 98 G N 2.210 110.980 108.800 -0.050 0.000 2.318 98 G HA2 -0.103 3.839 3.960 -0.030 0.000 0.367 98 G HA3 -0.103 3.839 3.960 -0.030 0.000 0.367 98 G C -1.598 173.281 174.900 -0.035 0.000 1.260 98 G CA -0.851 44.219 45.100 -0.050 0.000 1.055 98 G HN 0.554 nan 8.290 nan 0.000 0.484 99 K N -1.069 119.314 120.400 -0.028 0.000 2.536 99 K HA 0.682 4.984 4.320 -0.030 0.000 0.269 99 K C 0.397 177.003 176.600 0.011 0.000 0.965 99 K CA -0.878 55.405 56.287 -0.006 0.000 0.860 99 K CB 2.203 34.701 32.500 -0.004 0.000 1.423 99 K HN 1.488 nan 8.250 nan 0.000 0.438 100 I N 0.221 120.810 120.570 0.032 0.000 2.818 100 I HA -0.001 4.152 4.170 -0.030 0.000 0.285 100 I C -0.129 176.024 176.117 0.059 0.000 1.160 100 I CA -0.160 61.179 61.300 0.064 0.000 1.370 100 I CB -0.666 37.380 38.000 0.078 0.000 1.440 100 I HN 0.577 nan 8.210 nan 0.000 0.555 101 N N 4.760 123.507 118.700 0.078 0.000 2.399 101 N HA -0.045 4.677 4.740 -0.030 0.000 0.250 101 N C 0.894 176.448 175.510 0.075 0.000 1.272 101 N CA 0.045 53.139 53.050 0.074 0.000 0.928 101 N CB 1.066 39.610 38.487 0.096 0.000 1.158 101 N HN 0.688 nan 8.380 nan 0.000 0.463 102 E N 0.166 120.402 120.200 0.060 0.000 2.017 102 E HA -0.170 4.162 4.350 -0.030 0.000 0.193 102 E C 1.238 177.878 176.600 0.066 0.000 0.997 102 E CA 2.474 58.907 56.400 0.054 0.000 0.804 102 E CB -0.625 29.101 29.700 0.043 0.000 0.757 102 E HN 0.801 nan 8.360 nan 0.000 0.448 103 T N -1.441 113.159 114.554 0.077 0.000 3.160 103 T HA 0.049 4.381 4.350 -0.030 0.000 0.257 103 T C 1.575 176.334 174.700 0.098 0.000 1.147 103 T CA 0.294 62.448 62.100 0.090 0.000 1.064 103 T CB -0.071 68.851 68.868 0.090 0.000 0.949 103 T HN 0.067 nan 8.240 nan 0.000 0.526 104 I N 0.901 121.535 120.570 0.107 0.000 2.716 104 I HA 0.188 4.340 4.170 -0.030 0.000 0.259 104 I C 2.210 178.360 176.117 0.055 0.000 1.172 104 I CA 0.259 61.629 61.300 0.117 0.000 1.478 104 I CB -0.733 37.403 38.000 0.228 0.000 1.104 104 I HN 0.340 nan 8.210 nan 0.000 0.439 105 I N 0.777 121.392 120.570 0.075 0.000 2.493 105 I HA -0.157 3.996 4.170 -0.030 0.000 0.254 105 I C 2.451 178.599 176.117 0.052 0.000 1.160 105 I CA 1.227 62.568 61.300 0.068 0.000 1.445 105 I CB -0.542 37.499 38.000 0.068 0.000 1.086 105 I HN 0.202 nan 8.210 nan 0.000 0.433 106 G N 0.110 108.951 108.800 0.069 0.000 2.453 106 G HA2 -0.154 3.788 3.960 -0.030 0.000 0.215 106 G HA3 -0.154 3.788 3.960 -0.030 0.000 0.215 106 G C 1.157 176.065 174.900 0.015 0.000 1.147 106 G CA 0.335 45.506 45.100 0.119 0.000 0.802 106 G HN 0.255 nan 8.290 nan 0.000 0.535 107 D N -0.053 120.312 120.400 -0.058 0.000 2.234 107 D HA -0.045 4.577 4.640 -0.030 0.000 0.205 107 D C 2.459 178.514 176.300 -0.408 0.000 0.962 107 D CA 0.386 54.268 54.000 -0.196 0.000 0.855 107 D CB 0.015 40.683 40.800 -0.221 0.000 0.951 107 D HN 0.175 nan 8.370 nan 0.000 0.500 108 V N -0.113 119.550 119.914 -0.419 0.000 2.788 108 V HA -0.081 4.021 4.120 -0.030 0.000 0.251 108 V C 1.799 177.846 176.094 -0.079 0.000 1.068 108 V CA 0.687 62.772 62.300 -0.358 0.000 1.090 108 V CB -0.320 31.384 31.823 -0.198 0.000 0.710 108 V HN -0.005 nan 8.190 nan 0.000 0.467 109 F N 1.725 121.568 119.950 -0.179 0.000 2.102 109 F HA -0.126 4.382 4.527 -0.032 0.000 0.298 109 F C 2.241 178.001 175.800 -0.068 0.000 1.105 109 F CA 2.406 60.333 58.000 -0.121 0.000 1.239 109 F CB -0.247 38.608 39.000 -0.242 0.000 0.991 109 F HN 0.267 nan 8.300 nan 0.000 0.474 110 E N -0.016 120.110 120.200 -0.123 0.000 2.118 110 E HA -0.209 4.123 4.350 -0.030 0.000 0.195 110 E C 2.207 178.784 176.600 -0.038 0.000 0.992 110 E CA 1.167 57.483 56.400 -0.139 0.000 0.804 110 E CB -0.408 29.216 29.700 -0.125 0.000 0.741 110 E HN 0.474 nan 8.360 nan 0.000 0.458 111 A N 0.653 123.449 122.820 -0.039 0.000 2.119 111 A HA -0.046 4.256 4.320 -0.030 0.000 0.216 111 A C 2.027 179.618 177.584 0.011 0.000 1.152 111 A CA 0.382 52.432 52.037 0.022 0.000 0.708 111 A CB -0.208 18.820 19.000 0.046 0.000 0.805 111 A HN 0.203 nan 8.150 nan 0.000 0.460 112 L N -1.785 119.392 121.223 -0.077 0.000 2.093 112 L HA -0.008 4.314 4.340 -0.030 0.000 0.208 112 L C 1.865 178.573 176.870 -0.271 0.000 1.085 112 L CA 1.766 56.488 54.840 -0.197 0.000 0.755 112 L CB -0.575 41.277 42.059 -0.345 0.000 0.904 112 L HN 0.560 nan 8.230 nan 0.000 0.435 113 W N -1.121 120.133 121.300 -0.076 0.000 2.737 113 W HA 0.255 4.901 4.660 -0.024 0.000 0.262 113 W C 2.387 178.973 176.519 0.112 0.000 1.282 113 W CA 0.653 58.014 57.345 0.026 0.000 1.386 113 W CB -0.423 29.081 29.460 0.073 0.000 1.099 113 W HN 0.182 nan 8.180 nan 0.000 0.621 114 A N 0.413 123.384 122.820 0.252 0.000 2.015 114 A HA 0.064 4.366 4.320 -0.030 0.000 0.219 114 A C 2.068 179.800 177.584 0.247 0.000 1.163 114 A CA 1.851 54.031 52.037 0.239 0.000 0.646 114 A CB -0.832 18.265 19.000 0.161 0.000 0.806 114 A HN 0.151 nan 8.150 nan 0.000 0.448 115 A N -0.510 122.431 122.820 0.201 0.000 1.855 115 A HA 0.100 4.402 4.320 -0.030 0.000 0.213 115 A C 2.183 179.871 177.584 0.174 0.000 1.195 115 A CA 1.473 53.669 52.037 0.264 0.000 0.610 115 A CB -0.906 18.303 19.000 0.348 0.000 0.837 115 A HN 0.312 nan 8.150 nan 0.000 0.444 116 V N -0.952 118.971 119.914 0.015 0.000 2.255 116 V HA -0.310 3.792 4.120 -0.030 0.000 0.247 116 V C 2.326 178.341 176.094 -0.131 0.000 1.051 116 V CA 2.321 64.406 62.300 -0.359 0.000 1.018 116 V CB -1.152 30.422 31.823 -0.416 0.000 0.641 116 V HN 0.671 nan 8.190 nan 0.000 0.445 117 Y N 0.689 120.997 120.300 0.013 0.000 2.014 117 Y HA -0.324 4.208 4.550 -0.030 0.000 0.272 117 Y C 2.331 178.259 175.900 0.047 0.000 1.164 117 Y CA 2.043 60.197 58.100 0.090 0.000 1.114 117 Y CB -0.570 37.991 38.460 0.167 0.000 0.961 117 Y HN 0.158 nan 8.280 nan 0.000 0.489 118 I N 0.003 120.579 120.570 0.009 0.000 2.091 118 I HA -0.357 3.795 4.170 -0.030 0.000 0.239 118 I C 2.282 178.347 176.117 -0.087 0.000 1.061 118 I CA 2.127 63.371 61.300 -0.094 0.000 1.317 118 I CB -0.676 37.357 38.000 0.054 0.000 1.031 118 I HN 0.280 nan 8.210 nan 0.000 0.401 119 D N 0.446 120.829 120.400 -0.027 0.000 2.182 119 D HA -0.222 4.400 4.640 -0.030 0.000 0.201 119 D C 2.174 178.460 176.300 -0.024 0.000 0.986 119 D CA 1.445 55.437 54.000 -0.013 0.000 0.847 119 D CB 0.001 40.769 40.800 -0.053 0.000 0.942 119 D HN 0.210 nan 8.370 nan 0.000 0.467 120 S N -1.044 114.609 115.700 -0.079 0.000 2.595 120 S HA 0.056 4.508 4.470 -0.030 0.000 0.235 120 S C 1.493 176.021 174.600 -0.120 0.000 0.974 120 S CA 1.135 59.300 58.200 -0.059 0.000 0.942 120 S CB -0.569 62.641 63.200 0.017 0.000 0.766 120 S HN 0.543 nan 8.310 nan 0.000 0.536 121 G N 1.453 110.166 108.800 -0.145 0.000 2.171 121 G HA2 -0.257 3.685 3.960 -0.030 0.000 0.238 121 G HA3 -0.257 3.685 3.960 -0.030 0.000 0.238 121 G C 0.190 174.943 174.900 -0.245 0.000 1.039 121 G CA -0.067 44.940 45.100 -0.155 0.000 0.759 121 G HN 0.608 nan 8.290 nan 0.000 0.501 122 R N -0.901 119.321 120.500 -0.463 0.000 3.333 122 R HA -0.189 4.133 4.340 -0.030 0.000 0.256 122 R C -0.242 175.748 176.300 -0.517 0.000 1.010 122 R CA 1.126 56.645 56.100 -0.968 0.000 0.680 122 R CB -1.130 28.795 30.300 -0.624 0.000 1.102 122 R HN 0.489 nan 8.270 nan 0.000 0.440 123 D N -0.140 120.133 120.400 -0.212 0.000 2.479 123 D HA 0.325 4.948 4.640 -0.030 0.000 0.218 123 D C 1.132 177.651 176.300 0.364 0.000 1.131 123 D CA 0.532 54.591 54.000 0.098 0.000 0.916 123 D CB 0.843 41.709 40.800 0.110 0.000 1.022 123 D HN 0.318 nan 8.370 nan 0.000 0.515 124 A N 4.462 127.605 122.820 0.538 0.000 1.892 124 A HA -0.287 4.016 4.320 -0.030 0.000 0.218 124 A C 1.945 179.734 177.584 0.342 0.000 1.188 124 A CA 1.494 53.873 52.037 0.569 0.000 0.631 124 A CB -0.422 18.831 19.000 0.420 0.000 0.822 124 A HN 0.543 nan 8.150 nan 0.000 0.447 125 N N -1.059 117.787 118.700 0.244 0.000 2.036 125 N HA -0.182 4.540 4.740 -0.030 0.000 0.195 125 N C 1.365 176.937 175.510 0.102 0.000 1.037 125 N CA 1.876 55.012 53.050 0.143 0.000 0.855 125 N CB -0.512 38.054 38.487 0.132 0.000 1.033 125 N HN 0.548 nan 8.380 nan 0.000 0.423 126 F N 1.476 121.444 119.950 0.029 0.000 2.060 126 F HA -0.135 4.375 4.527 -0.029 0.000 0.295 126 F C 2.135 177.913 175.800 -0.036 0.000 1.120 126 F CA 1.418 59.413 58.000 -0.009 0.000 1.205 126 F CB -1.017 37.979 39.000 -0.006 0.000 0.986 126 F HN -0.038 nan 8.300 nan 0.000 0.470 127 T N 0.937 115.491 114.554 -0.001 0.000 2.869 127 T HA -0.235 4.097 4.350 -0.030 0.000 0.270 127 T C 2.084 176.526 174.700 -0.430 0.000 1.082 127 T CA 1.576 63.639 62.100 -0.062 0.000 1.123 127 T CB -0.416 68.713 68.868 0.435 0.000 0.856 127 T HN 0.317 nan 8.240 nan 0.000 0.499 128 R N 0.671 120.872 120.500 -0.498 0.000 2.075 128 R HA -0.007 4.315 4.340 -0.030 0.000 0.220 128 R C 2.165 177.911 176.300 -0.924 0.000 1.118 128 R CA 0.731 56.208 56.100 -1.038 0.000 0.986 128 R CB 0.071 30.034 30.300 -0.561 0.000 0.884 128 R HN 0.173 nan 8.270 nan 0.000 0.439 129 E N 1.099 120.960 120.200 -0.565 0.000 2.153 129 E HA -0.189 4.143 4.350 -0.030 0.000 0.194 129 E C 1.923 178.337 176.600 -0.311 0.000 0.988 129 E CA 0.715 56.886 56.400 -0.381 0.000 0.811 129 E CB -0.218 29.362 29.700 -0.200 0.000 0.746 129 E HN 0.226 nan 8.360 nan 0.000 0.466 130 L N 0.204 121.169 121.223 -0.430 0.000 1.994 130 L HA -0.133 4.189 4.340 -0.030 0.000 0.208 130 L C 2.261 179.035 176.870 -0.159 0.000 1.071 130 L CA 1.412 56.079 54.840 -0.289 0.000 0.745 130 L CB -0.725 41.122 42.059 -0.355 0.000 0.892 130 L HN 0.031 nan 8.230 nan 0.000 0.431 131 F N -0.989 118.633 119.950 -0.546 0.000 2.120 131 F HA -0.328 4.180 4.527 -0.031 0.000 0.300 131 F C 2.124 177.783 175.800 -0.235 0.000 1.095 131 F CA 1.796 59.327 58.000 -0.783 0.000 1.249 131 F CB -0.438 37.740 39.000 -1.370 0.000 0.995 131 F HN 0.177 nan 8.300 nan 0.000 0.480 132 Y N 0.625 120.901 120.300 -0.041 0.000 2.263 132 Y HA -0.117 4.413 4.550 -0.034 0.000 0.292 132 Y C 2.504 178.347 175.900 -0.096 0.000 1.130 132 Y CA 1.050 59.150 58.100 -0.000 0.000 1.179 132 Y CB -1.358 37.097 38.460 -0.009 0.000 0.998 132 Y HN 0.136 nan 8.280 nan 0.000 0.532 133 K N 0.278 120.696 120.400 0.029 0.000 2.228 133 K HA -0.193 4.109 4.320 -0.030 0.000 0.205 133 K C 1.217 177.747 176.600 -0.116 0.000 1.045 133 K CA 1.372 57.634 56.287 -0.042 0.000 0.931 133 K CB -0.138 32.322 32.500 -0.068 0.000 0.727 133 K HN 0.297 nan 8.250 nan 0.000 0.458 134 L N -1.578 119.495 121.223 -0.251 0.000 2.985 134 L HA 0.131 4.453 4.340 -0.030 0.000 0.177 134 L C 1.319 177.994 176.870 -0.324 0.000 1.387 134 L CA -0.307 54.282 54.840 -0.418 0.000 0.982 134 L CB -0.663 40.866 42.059 -0.883 0.000 1.376 134 L HN -0.111 nan 8.230 nan 0.000 0.603 135 F N 1.622 121.451 119.950 -0.202 0.000 2.704 135 F HA -0.067 4.440 4.527 -0.033 0.000 0.297 135 F C 2.000 177.762 175.800 -0.063 0.000 1.305 135 F CA 0.535 58.419 58.000 -0.193 0.000 1.461 135 F CB -1.411 37.314 39.000 -0.457 0.000 1.115 135 F HN 0.160 nan 8.300 nan 0.000 0.580 136 K N 0.500 120.927 120.400 0.045 0.000 2.029 136 K HA -0.104 4.198 4.320 -0.030 0.000 0.205 136 K C 2.032 178.604 176.600 -0.046 0.000 1.042 136 K CA 0.888 57.149 56.287 -0.043 0.000 0.949 136 K CB 0.124 32.566 32.500 -0.096 0.000 0.740 136 K HN -0.002 nan 8.250 nan 0.000 0.442 137 E N 1.529 121.709 120.200 -0.032 0.000 2.070 137 E HA -0.217 4.115 4.350 -0.030 0.000 0.197 137 E C 1.669 178.283 176.600 0.024 0.000 1.004 137 E CA 1.707 58.090 56.400 -0.028 0.000 0.805 137 E CB -0.419 29.271 29.700 -0.016 0.000 0.744 137 E HN 0.413 nan 8.360 nan 0.000 0.451 138 D N 0.645 121.097 120.400 0.087 0.000 2.087 138 D HA -0.120 4.502 4.640 -0.030 0.000 0.192 138 D C 2.130 178.558 176.300 0.212 0.000 0.993 138 D CA 1.029 55.124 54.000 0.159 0.000 0.828 138 D CB -0.307 40.603 40.800 0.185 0.000 0.968 138 D HN 0.130 nan 8.370 nan 0.000 0.448 139 I N 0.174 120.889 120.570 0.242 0.000 2.208 139 I HA -0.227 3.925 4.170 -0.030 0.000 0.245 139 I C 2.149 178.289 176.117 0.039 0.000 1.097 139 I CA 0.525 61.945 61.300 0.201 0.000 1.363 139 I CB -0.160 37.952 38.000 0.186 0.000 1.051 139 I HN 0.065 nan 8.210 nan 0.000 0.413 140 L N -0.029 121.181 121.223 -0.021 0.000 2.265 140 L HA -0.162 4.160 4.340 -0.030 0.000 0.215 140 L C 2.251 179.095 176.870 -0.044 0.000 1.117 140 L CA 1.740 56.520 54.840 -0.099 0.000 0.782 140 L CB -0.354 41.588 42.059 -0.195 0.000 0.914 140 L HN 0.076 nan 8.230 nan 0.000 0.441 141 S N -1.362 114.341 115.700 0.004 0.000 2.502 141 S HA 0.228 4.681 4.470 -0.030 0.000 0.228 141 S C 1.816 176.430 174.600 0.023 0.000 1.061 141 S CA 0.407 58.618 58.200 0.018 0.000 0.935 141 S CB 0.083 63.305 63.200 0.037 0.000 0.809 141 S HN 0.490 nan 8.310 nan 0.000 0.510 142 A N 0.967 123.807 122.820 0.033 0.000 2.248 142 A HA 0.164 4.466 4.320 -0.030 0.000 0.210 142 A C 1.594 179.139 177.584 -0.066 0.000 1.174 142 A CA 0.715 52.743 52.037 -0.014 0.000 0.750 142 A CB -0.696 18.193 19.000 -0.185 0.000 0.780 142 A HN 0.514 nan 8.150 nan 0.000 0.478 143 I N -1.676 118.868 120.570 -0.044 0.000 3.339 143 I HA -0.071 4.081 4.170 -0.030 0.000 0.285 143 I C 2.139 178.264 176.117 0.013 0.000 1.201 143 I CA 0.495 61.770 61.300 -0.041 0.000 1.434 143 I CB -0.022 37.966 38.000 -0.020 0.000 1.152 143 I HN 0.231 nan 8.210 nan 0.000 0.443 144 K N 1.104 121.519 120.400 0.025 0.000 1.995 144 K HA -0.087 4.215 4.320 -0.030 0.000 0.207 144 K C 1.902 178.514 176.600 0.021 0.000 1.041 144 K CA 1.260 57.577 56.287 0.049 0.000 0.942 144 K CB -0.151 32.374 32.500 0.042 0.000 0.731 144 K HN 0.048 nan 8.250 nan 0.000 0.439 145 E N 0.086 120.279 120.200 -0.013 0.000 1.998 145 E HA 0.022 4.354 4.350 -0.030 0.000 0.196 145 E C 0.790 177.336 176.600 -0.089 0.000 1.003 145 E CA 1.361 57.729 56.400 -0.053 0.000 0.829 145 E CB -0.202 29.468 29.700 -0.050 0.000 0.777 145 E HN 0.467 nan 8.360 nan 0.000 0.460 146 G N -1.096 107.634 108.800 -0.118 0.000 2.440 146 G HA2 -0.165 3.777 3.960 -0.030 0.000 0.684 146 G HA3 -0.165 3.777 3.960 -0.030 0.000 0.684 146 G C 0.182 174.854 174.900 -0.379 0.000 1.309 146 G CA -0.120 44.849 45.100 -0.220 0.000 0.931 146 G HN 0.243 nan 8.290 nan 0.000 0.612 147 R N -0.989 119.064 120.500 -0.745 0.000 2.091 147 R HA -0.044 4.278 4.340 -0.030 0.000 0.238 147 R C 2.213 178.252 176.300 -0.434 0.000 1.136 147 R CA 3.494 59.004 56.100 -0.984 0.000 0.959 147 R CB -0.373 29.131 30.300 -1.326 0.000 0.856 147 R HN 1.386 nan 8.270 nan 0.000 0.437 148 V N -2.548 117.178 119.914 -0.313 0.000 3.643 148 V HA 0.232 4.335 4.120 -0.030 0.000 0.280 148 V C 0.681 176.681 176.094 -0.156 0.000 1.351 148 V CA 0.286 62.470 62.300 -0.192 0.000 1.073 148 V CB -0.432 31.298 31.823 -0.156 0.000 0.863 148 V HN 0.462 nan 8.190 nan 0.000 0.436 149 K N 1.702 122.000 120.400 -0.170 0.000 3.393 149 K HA -0.202 4.100 4.320 -0.030 0.000 0.272 149 K C -0.035 176.477 176.600 -0.148 0.000 1.004 149 K CA 0.530 56.728 56.287 -0.147 0.000 0.764 149 K CB -1.177 31.249 32.500 -0.124 0.000 1.373 149 K HN 0.785 nan 8.250 nan 0.000 0.458 150 K N 1.834 122.151 120.400 -0.139 0.000 2.440 150 K HA -0.031 4.271 4.320 -0.030 0.000 0.270 150 K C 0.595 177.093 176.600 -0.171 0.000 0.980 150 K CA 0.394 56.608 56.287 -0.122 0.000 0.953 150 K CB 0.324 32.773 32.500 -0.086 0.000 0.925 150 K HN 0.379 nan 8.250 nan 0.000 0.497 151 D N 0.751 121.062 120.400 -0.149 0.000 2.377 151 D HA -0.057 4.565 4.640 -0.030 0.000 0.245 151 D C 0.732 176.939 176.300 -0.155 0.000 1.196 151 D CA -0.170 53.707 54.000 -0.204 0.000 0.962 151 D CB 0.345 41.079 40.800 -0.110 0.000 1.127 151 D HN 0.403 nan 8.370 nan 0.000 0.471 152 Y N 0.333 120.632 120.300 -0.002 0.000 2.097 152 Y HA -0.193 4.338 4.550 -0.032 0.000 0.282 152 Y C 2.598 178.518 175.900 0.034 0.000 1.152 152 Y CA 1.429 59.538 58.100 0.014 0.000 1.136 152 Y CB -0.620 37.850 38.460 0.018 0.000 0.975 152 Y HN 0.388 nan 8.280 nan 0.000 0.498 153 K N -0.697 119.815 120.400 0.187 0.000 2.044 153 K HA -0.202 4.100 4.320 -0.030 0.000 0.210 153 K C 2.047 178.725 176.600 0.130 0.000 1.049 153 K CA 2.128 58.505 56.287 0.150 0.000 0.927 153 K CB -0.593 31.902 32.500 -0.009 0.000 0.713 153 K HN 0.298 nan 8.250 nan 0.000 0.443 154 T N 1.798 116.391 114.554 0.066 0.000 2.652 154 T HA -0.128 4.204 4.350 -0.030 0.000 0.267 154 T C 1.949 176.681 174.700 0.054 0.000 1.039 154 T CA 1.397 63.522 62.100 0.042 0.000 1.153 154 T CB -0.267 68.600 68.868 -0.002 0.000 0.863 154 T HN 0.152 nan 8.240 nan 0.000 0.428 155 I N 0.839 121.444 120.570 0.059 0.000 2.151 155 I HA -0.192 3.960 4.170 -0.030 0.000 0.243 155 I C 2.410 178.571 176.117 0.073 0.000 1.080 155 I CA 1.065 62.407 61.300 0.070 0.000 1.339 155 I CB -0.545 37.515 38.000 0.099 0.000 1.039 155 I HN 0.174 nan 8.210 nan 0.000 0.409 156 L N 0.851 122.133 121.223 0.098 0.000 2.012 156 L HA -0.281 4.041 4.340 -0.030 0.000 0.210 156 L C 2.600 179.507 176.870 0.061 0.000 1.073 156 L CA 1.972 56.855 54.840 0.073 0.000 0.748 156 L CB -0.878 41.251 42.059 0.116 0.000 0.891 156 L HN 0.284 nan 8.230 nan 0.000 0.431 157 Q N -0.633 119.220 119.800 0.089 0.000 2.096 157 Q HA -0.254 4.068 4.340 -0.030 0.000 0.204 157 Q C 2.002 178.029 176.000 0.045 0.000 0.982 157 Q CA 2.200 58.050 55.803 0.078 0.000 0.850 157 Q CB -0.126 28.666 28.738 0.092 0.000 0.901 157 Q HN 0.714 nan 8.270 nan 0.000 0.422 158 E N 0.158 120.378 120.200 0.034 0.000 2.106 158 E HA -0.151 4.181 4.350 -0.030 0.000 0.192 158 E C 2.095 178.692 176.600 -0.006 0.000 0.984 158 E CA 1.031 57.441 56.400 0.017 0.000 0.806 158 E CB -0.066 29.646 29.700 0.020 0.000 0.750 158 E HN 0.452 nan 8.360 nan 0.000 0.458 159 I N 1.606 122.167 120.570 -0.015 0.000 2.076 159 I HA -0.299 3.853 4.170 -0.030 0.000 0.237 159 I C 2.973 178.995 176.117 -0.159 0.000 1.059 159 I CA 1.835 63.083 61.300 -0.087 0.000 1.317 159 I CB -0.808 37.122 38.000 -0.118 0.000 1.037 159 I HN 0.251 nan 8.210 nan 0.000 0.398 160 T N -1.175 113.331 114.554 -0.080 0.000 2.720 160 T HA -0.270 4.063 4.350 -0.030 0.000 0.268 160 T C 1.762 176.484 174.700 0.037 0.000 1.037 160 T CA 1.408 63.515 62.100 0.013 0.000 1.144 160 T CB -0.577 68.396 68.868 0.175 0.000 0.864 160 T HN 0.418 nan 8.240 nan 0.000 0.444 161 Q N 0.431 120.246 119.800 0.025 0.000 2.119 161 Q HA -0.045 4.277 4.340 -0.030 0.000 0.201 161 Q C 2.417 178.411 176.000 -0.010 0.000 0.972 161 Q CA 1.328 57.151 55.803 0.033 0.000 0.847 161 Q CB -0.179 28.576 28.738 0.028 0.000 0.903 161 Q HN 0.395 nan 8.270 nan 0.000 0.433 162 K N 1.504 121.867 120.400 -0.061 0.000 2.001 162 K HA -0.136 4.166 4.320 -0.030 0.000 0.208 162 K C 1.884 178.395 176.600 -0.148 0.000 1.048 162 K CA 1.506 57.743 56.287 -0.083 0.000 0.932 162 K CB -0.178 32.273 32.500 -0.081 0.000 0.715 162 K HN -0.002 nan 8.250 nan 0.000 0.437 163 R N -1.419 118.894 120.500 -0.312 0.000 2.090 163 R HA -0.048 4.274 4.340 -0.030 0.000 0.228 163 R C 0.797 176.825 176.300 -0.453 0.000 1.110 163 R CA 1.414 57.189 56.100 -0.542 0.000 0.973 163 R CB -0.013 29.647 30.300 -1.065 0.000 0.869 163 R HN 0.298 nan 8.270 nan 0.000 0.440 164 W N 0.750 122.041 121.300 -0.015 0.000 2.702 164 W HA 0.300 4.942 4.660 -0.029 0.000 0.369 164 W C -0.327 176.188 176.519 -0.007 0.000 0.987 164 W CA -0.477 56.862 57.345 -0.011 0.000 1.702 164 W CB 0.337 29.788 29.460 -0.015 0.000 1.138 164 W HN 0.044 nan 8.180 nan 0.000 0.552 165 K N 1.881 122.371 120.400 0.149 0.000 3.077 165 K HA -0.259 4.044 4.320 -0.030 0.000 0.264 165 K C -0.041 176.624 176.600 0.109 0.000 1.008 165 K CA 1.444 57.790 56.287 0.099 0.000 0.740 165 K CB -2.012 30.536 32.500 0.080 0.000 1.273 165 K HN 0.553 nan 8.250 nan 0.000 0.477 166 E N -0.902 119.381 120.200 0.138 0.000 2.388 166 E HA 0.445 4.777 4.350 -0.030 0.000 0.280 166 E C -1.145 175.522 176.600 0.111 0.000 1.019 166 E CA -1.360 55.105 56.400 0.110 0.000 0.806 166 E CB 1.427 31.188 29.700 0.101 0.000 1.246 166 E HN 0.153 nan 8.360 nan 0.000 0.443 167 R N 1.310 121.853 120.500 0.071 0.000 2.500 167 R HA 0.477 4.799 4.340 -0.030 0.000 0.277 167 R C -1.946 174.367 176.300 0.021 0.000 1.026 167 R CA -1.616 54.520 56.100 0.060 0.000 1.058 167 R CB 0.641 30.977 30.300 0.061 0.000 1.078 167 R HN 0.474 nan 8.270 nan 0.000 0.509 168 P HA 0.105 nan 4.420 nan 0.000 0.279 168 P C -1.032 176.121 177.300 -0.246 0.000 1.282 168 P CA -0.323 62.686 63.100 -0.152 0.000 0.788 168 P CB 0.778 32.334 31.700 -0.240 0.000 1.139 169 E N -0.541 119.464 120.200 -0.325 0.000 2.199 169 E HA 0.359 4.691 4.350 -0.030 0.000 0.265 169 E C -1.114 175.269 176.600 -0.362 0.000 0.882 169 E CA -0.453 55.796 56.400 -0.251 0.000 0.759 169 E CB 1.134 30.767 29.700 -0.111 0.000 1.148 169 E HN 0.374 nan 8.360 nan 0.000 0.412 170 Y N 1.486 121.791 120.300 0.007 0.000 2.446 170 Y HA 0.505 5.037 4.550 -0.030 0.000 0.338 170 Y C 0.096 175.995 175.900 -0.003 0.000 1.055 170 Y CA -0.934 57.168 58.100 0.003 0.000 1.101 170 Y CB 1.636 40.096 38.460 -0.000 0.000 1.221 170 Y HN 0.428 nan 8.280 nan 0.000 0.460 171 R N 1.501 122.089 120.500 0.147 0.000 2.536 171 R HA 0.548 4.870 4.340 -0.030 0.000 0.269 171 R C -2.310 174.030 176.300 0.067 0.000 1.113 171 R CA -0.981 55.166 56.100 0.079 0.000 0.948 171 R CB 0.912 31.240 30.300 0.045 0.000 1.237 171 R HN 0.570 nan 8.270 nan 0.000 0.441 172 L N 3.477 124.728 121.223 0.045 0.000 2.456 172 L HA 0.284 4.606 4.340 -0.030 0.000 0.272 172 L C 0.107 177.010 176.870 0.056 0.000 1.189 172 L CA 0.282 55.151 54.840 0.050 0.000 0.846 172 L CB 0.579 42.656 42.059 0.030 0.000 1.111 172 L HN 0.938 nan 8.230 nan 0.000 0.475 173 I N 1.396 122.008 120.570 0.070 0.000 3.718 173 I HA 0.163 4.316 4.170 -0.030 0.000 0.297 173 I C 0.158 176.309 176.117 0.058 0.000 1.220 173 I CA 0.615 61.948 61.300 0.055 0.000 1.381 173 I CB 0.268 38.297 38.000 0.047 0.000 1.238 173 I HN 0.793 nan 8.210 nan 0.000 0.448 174 S N -0.820 114.929 115.700 0.083 0.000 2.688 174 S HA 0.487 4.939 4.470 -0.030 0.000 0.266 174 S C -1.069 173.582 174.600 0.084 0.000 1.061 174 S CA -0.946 57.295 58.200 0.069 0.000 0.844 174 S CB 1.871 65.091 63.200 0.033 0.000 1.103 174 S HN -0.195 nan 8.310 nan 0.000 0.471 175 V N 0.888 120.812 119.914 0.016 0.000 2.823 175 V HA 0.839 4.941 4.120 -0.030 0.000 0.312 175 V C -0.250 175.768 176.094 -0.126 0.000 1.072 175 V CA -0.475 61.763 62.300 -0.103 0.000 0.937 175 V CB 1.691 33.436 31.823 -0.130 0.000 1.013 175 V HN 1.034 nan 8.190 nan 0.000 0.430 176 E N 1.401 121.487 120.200 -0.191 0.000 2.416 176 E HA 0.654 4.986 4.350 -0.030 0.000 0.273 176 E C 0.015 176.526 176.600 -0.149 0.000 0.935 176 E CA 0.264 56.584 56.400 -0.133 0.000 0.784 176 E CB 2.404 32.047 29.700 -0.095 0.000 1.301 176 E HN 1.256 nan 8.360 nan 0.000 0.454 177 G N 1.797 110.537 108.800 -0.100 0.000 2.741 177 G HA2 -0.192 3.750 3.960 -0.030 0.000 0.222 177 G HA3 -0.192 3.750 3.960 -0.030 0.000 0.222 177 G C -2.408 172.442 174.900 -0.082 0.000 1.364 177 G CA -0.453 44.596 45.100 -0.086 0.000 0.866 177 G HN 0.520 nan 8.290 nan 0.000 0.555 178 P HA 0.194 nan 4.420 nan 0.000 0.271 178 P C 0.907 178.189 177.300 -0.030 0.000 1.244 178 P CA -0.236 62.827 63.100 -0.062 0.000 0.793 178 P CB 0.240 31.886 31.700 -0.090 0.000 0.984 179 H N 0.028 119.043 119.070 -0.093 0.000 2.546 179 H HA -0.040 4.499 4.556 -0.030 0.000 0.277 179 H C 1.104 176.562 175.328 0.217 0.000 1.004 179 H CA 1.688 57.757 56.048 0.035 0.000 1.231 179 H CB 0.296 30.092 29.762 0.057 0.000 1.382 179 H HN 0.535 nan 8.280 nan 0.000 0.580 180 H N -0.376 118.764 119.070 0.117 0.000 2.615 180 H HA 0.098 4.636 4.556 -0.030 0.000 0.275 180 H C 0.433 175.770 175.328 0.015 0.000 0.981 180 H CA -0.024 56.071 56.048 0.079 0.000 1.252 180 H CB 0.873 30.671 29.762 0.060 0.000 1.447 180 H HN 0.151 nan 8.280 nan 0.000 0.498 181 K N 2.550 123.010 120.400 0.099 0.000 2.724 181 K HA 0.248 4.551 4.320 -0.030 0.000 0.198 181 K C -0.834 175.726 176.600 -0.068 0.000 1.099 181 K CA -0.430 55.865 56.287 0.014 0.000 1.025 181 K CB 0.672 33.179 32.500 0.011 0.000 1.509 181 K HN 0.187 nan 8.250 nan 0.000 0.564 182 K N 1.253 121.571 120.400 -0.138 0.000 2.087 182 K HA 0.393 4.695 4.320 -0.030 0.000 0.255 182 K C -0.560 175.791 176.600 -0.415 0.000 0.988 182 K CA -0.917 55.197 56.287 -0.289 0.000 0.915 182 K CB 1.281 33.544 32.500 -0.394 0.000 1.043 182 K HN 0.069 nan 8.250 nan 0.000 0.457 183 K N 1.789 121.916 120.400 -0.455 0.000 2.378 183 K HA 0.357 4.659 4.320 -0.030 0.000 0.252 183 K C -1.125 175.189 176.600 -0.476 0.000 0.931 183 K CA -0.693 55.360 56.287 -0.390 0.000 0.794 183 K CB 1.219 33.622 32.500 -0.163 0.000 1.181 183 K HN 0.367 nan 8.250 nan 0.000 0.425 184 F N 1.677 121.621 119.950 -0.009 0.000 2.399 184 F HA 0.462 4.971 4.527 -0.030 0.000 0.328 184 F C 0.265 176.065 175.800 -0.000 0.000 1.084 184 F CA -0.987 57.008 58.000 -0.007 0.000 1.053 184 F CB 0.744 39.740 39.000 -0.008 0.000 1.209 184 F HN 0.222 nan 8.300 nan 0.000 0.502 185 I N 2.741 123.434 120.570 0.204 0.000 2.476 185 I HA 0.384 4.536 4.170 -0.030 0.000 0.281 185 I C -0.771 175.412 176.117 0.111 0.000 1.040 185 I CA -0.586 60.784 61.300 0.117 0.000 1.094 185 I CB 1.616 39.657 38.000 0.069 0.000 1.219 185 I HN 0.380 nan 8.210 nan 0.000 0.450 186 V N 2.164 122.138 119.914 0.101 0.000 2.715 186 V HA 0.699 4.801 4.120 -0.030 0.000 0.310 186 V C -0.432 175.718 176.094 0.094 0.000 1.054 186 V CA -0.618 61.739 62.300 0.096 0.000 0.928 186 V CB 1.964 33.847 31.823 0.099 0.000 1.007 186 V HN 0.776 nan 8.190 nan 0.000 0.437 187 E N 2.725 122.978 120.200 0.089 0.000 2.151 187 E HA 0.705 5.037 4.350 -0.030 0.000 0.275 187 E C -0.409 176.227 176.600 0.061 0.000 0.936 187 E CA -0.782 55.656 56.400 0.064 0.000 0.777 187 E CB 1.731 31.451 29.700 0.034 0.000 1.108 187 E HN 1.196 nan 8.360 nan 0.000 0.401 188 A N 5.070 127.915 122.820 0.041 0.000 2.290 188 A HA 0.487 4.789 4.320 -0.030 0.000 0.310 188 A C -0.584 176.945 177.584 -0.092 0.000 1.202 188 A CA -0.488 51.510 52.037 -0.064 0.000 0.837 188 A CB 0.716 19.724 19.000 0.014 0.000 1.139 188 A HN 0.627 nan 8.150 nan 0.000 0.509 189 K N 1.896 122.192 120.400 -0.173 0.000 2.525 189 K HA 0.604 4.907 4.320 -0.030 0.000 0.254 189 K C -2.282 174.256 176.600 -0.104 0.000 0.934 189 K CA -0.585 55.647 56.287 -0.091 0.000 0.802 189 K CB 1.665 34.126 32.500 -0.065 0.000 1.295 189 K HN 0.609 nan 8.250 nan 0.000 0.433 190 I N 4.009 124.558 120.570 -0.035 0.000 2.512 190 I HA 0.334 4.486 4.170 -0.030 0.000 0.287 190 I C 0.049 176.119 176.117 -0.079 0.000 1.069 190 I CA 0.221 61.488 61.300 -0.056 0.000 1.056 190 I CB 1.314 39.321 38.000 0.010 0.000 1.229 190 I HN 0.962 nan 8.210 nan 0.000 0.429 191 K N 4.011 124.309 120.400 -0.171 0.000 2.331 191 K HA -0.307 3.996 4.320 -0.030 0.000 0.159 191 K C 0.003 176.536 176.600 -0.110 0.000 0.830 191 K CA 2.468 58.629 56.287 -0.209 0.000 0.383 191 K CB -0.685 31.558 32.500 -0.428 0.000 0.742 191 K HN 0.791 nan 8.250 nan 0.000 0.782 192 E N -0.129 120.025 120.200 -0.077 0.000 2.736 192 E HA 0.184 4.516 4.350 -0.030 0.000 0.208 192 E C -1.016 175.407 176.600 -0.295 0.000 0.996 192 E CA -0.145 56.144 56.400 -0.185 0.000 1.104 192 E CB 0.335 29.871 29.700 -0.274 0.000 1.111 192 E HN 0.198 nan 8.360 nan 0.000 0.455 193 Y N 1.006 121.246 120.300 -0.100 0.000 2.562 193 Y HA 0.541 5.072 4.550 -0.031 0.000 0.343 193 Y C 0.174 176.041 175.900 -0.056 0.000 1.025 193 Y CA -1.229 56.838 58.100 -0.056 0.000 1.082 193 Y CB 1.509 39.956 38.460 -0.021 0.000 1.264 193 Y HN -0.074 nan 8.280 nan 0.000 0.478 194 R N -0.649 119.920 120.500 0.115 0.000 2.644 194 R HA 0.686 5.008 4.340 -0.030 0.000 0.257 194 R C -1.772 174.552 176.300 0.040 0.000 1.082 194 R CA -0.892 55.236 56.100 0.047 0.000 0.927 194 R CB 1.522 31.827 30.300 0.008 0.000 1.258 194 R HN 0.718 nan 8.270 nan 0.000 0.459 195 T N -0.088 114.483 114.554 0.028 0.000 2.883 195 T HA 0.647 4.979 4.350 -0.030 0.000 0.296 195 T C -0.647 174.070 174.700 0.027 0.000 1.117 195 T CA -1.002 61.113 62.100 0.025 0.000 1.006 195 T CB 1.759 70.639 68.868 0.021 0.000 1.191 195 T HN 0.462 nan 8.240 nan 0.000 0.508 196 L N 0.983 122.221 121.223 0.024 0.000 2.346 196 L HA 0.784 5.106 4.340 -0.030 0.000 0.276 196 L C 0.473 177.363 176.870 0.033 0.000 1.006 196 L CA -1.016 53.843 54.840 0.032 0.000 0.817 196 L CB 2.032 44.106 42.059 0.025 0.000 1.272 196 L HN 1.046 nan 8.230 nan 0.000 0.421 197 G N 1.259 110.089 108.800 0.050 0.000 2.495 197 G HA2 0.566 4.508 3.960 -0.030 0.000 0.318 197 G HA3 0.566 4.508 3.960 -0.030 0.000 0.318 197 G C -1.620 173.315 174.900 0.059 0.000 1.257 197 G CA -0.254 44.875 45.100 0.048 0.000 0.962 197 G HN 0.589 nan 8.290 nan 0.000 0.483 198 E N 0.648 120.878 120.200 0.050 0.000 2.222 198 E HA 0.701 5.033 4.350 -0.030 0.000 0.267 198 E C -0.156 176.484 176.600 0.067 0.000 0.884 198 E CA -0.817 55.618 56.400 0.058 0.000 0.764 198 E CB 2.008 31.727 29.700 0.032 0.000 1.169 198 E HN 0.767 nan 8.360 nan 0.000 0.413 199 G N 2.366 111.226 108.800 0.101 0.000 2.623 199 G HA2 0.112 4.055 3.960 -0.030 0.000 0.290 199 G HA3 0.112 4.055 3.960 -0.030 0.000 0.290 199 G C -0.367 174.618 174.900 0.142 0.000 1.437 199 G CA -0.610 44.556 45.100 0.110 0.000 0.798 199 G HN 0.517 nan 8.290 nan 0.000 0.488 200 K N -0.912 119.560 120.400 0.119 0.000 2.432 200 K HA 0.165 4.468 4.320 -0.030 0.000 0.196 200 K C 0.752 177.522 176.600 0.284 0.000 1.038 200 K CA 1.024 57.377 56.287 0.110 0.000 0.986 200 K CB -0.028 32.514 32.500 0.070 0.000 0.782 200 K HN 0.598 nan 8.250 nan 0.000 0.485 201 S N -1.650 114.266 115.700 0.360 0.000 2.556 201 S HA 0.215 4.667 4.470 -0.030 0.000 0.271 201 S C 0.284 174.937 174.600 0.089 0.000 1.135 201 S CA -1.073 57.314 58.200 0.311 0.000 0.858 201 S CB 1.817 65.079 63.200 0.103 0.000 1.114 201 S HN 0.096 nan 8.310 nan 0.000 0.468 202 K N 1.550 121.698 120.400 -0.420 0.000 2.034 202 K HA -0.168 4.134 4.320 -0.030 0.000 0.214 202 K C 1.755 178.260 176.600 -0.159 0.000 1.051 202 K CA 1.829 57.881 56.287 -0.391 0.000 0.931 202 K CB -0.324 31.861 32.500 -0.525 0.000 0.715 202 K HN 0.676 nan 8.250 nan 0.000 0.446 203 K N 0.453 120.765 120.400 -0.146 0.000 2.026 203 K HA -0.189 4.113 4.320 -0.030 0.000 0.208 203 K C 2.189 178.755 176.600 -0.056 0.000 1.048 203 K CA 1.662 57.879 56.287 -0.116 0.000 0.929 203 K CB -0.109 32.330 32.500 -0.103 0.000 0.713 203 K HN 0.304 nan 8.250 nan 0.000 0.439 204 E N 0.392 120.587 120.200 -0.008 0.000 2.097 204 E HA -0.237 4.095 4.350 -0.030 0.000 0.196 204 E C 1.834 178.458 176.600 0.039 0.000 1.000 204 E CA 1.217 57.635 56.400 0.030 0.000 0.804 204 E CB -0.018 29.717 29.700 0.058 0.000 0.740 204 E HN 0.342 nan 8.360 nan 0.000 0.454 205 A N 0.973 123.822 122.820 0.049 0.000 1.898 205 A HA -0.194 4.108 4.320 -0.030 0.000 0.216 205 A C 1.874 179.482 177.584 0.040 0.000 1.181 205 A CA 1.518 53.593 52.037 0.063 0.000 0.620 205 A CB -0.415 18.651 19.000 0.110 0.000 0.819 205 A HN 0.301 nan 8.150 nan 0.000 0.442 206 E N -0.802 119.392 120.200 -0.011 0.000 2.077 206 E HA -0.251 4.082 4.350 -0.030 0.000 0.193 206 E C 2.219 178.815 176.600 -0.007 0.000 0.989 206 E CA 1.307 57.684 56.400 -0.040 0.000 0.800 206 E CB -0.169 29.348 29.700 -0.304 0.000 0.746 206 E HN 0.632 nan 8.360 nan 0.000 0.452 207 Q N 1.296 121.085 119.800 -0.018 0.000 2.014 207 Q HA -0.194 4.128 4.340 -0.030 0.000 0.207 207 Q C 2.067 178.106 176.000 0.065 0.000 0.993 207 Q CA 1.789 57.631 55.803 0.065 0.000 0.850 207 Q CB -0.085 28.708 28.738 0.092 0.000 0.916 207 Q HN 0.055 nan 8.270 nan 0.000 0.417 208 R N -0.690 119.828 120.500 0.031 0.000 2.103 208 R HA -0.128 4.194 4.340 -0.030 0.000 0.242 208 R C 2.184 178.457 176.300 -0.045 0.000 1.142 208 R CA 1.515 57.595 56.100 -0.033 0.000 0.960 208 R CB -0.622 29.677 30.300 -0.002 0.000 0.858 208 R HN 0.384 nan 8.270 nan 0.000 0.439 209 A N 0.377 123.215 122.820 0.029 0.000 1.972 209 A HA -0.116 4.186 4.320 -0.030 0.000 0.219 209 A C 2.263 179.887 177.584 0.065 0.000 1.169 209 A CA 1.679 53.751 52.037 0.058 0.000 0.635 209 A CB -0.704 18.372 19.000 0.127 0.000 0.810 209 A HN 0.441 nan 8.150 nan 0.000 0.446 210 A N 0.895 123.781 122.820 0.110 0.000 1.858 210 A HA -0.172 4.130 4.320 -0.030 0.000 0.216 210 A C 1.916 179.479 177.584 -0.035 0.000 1.190 210 A CA 1.681 53.797 52.037 0.133 0.000 0.617 210 A CB -0.713 18.424 19.000 0.228 0.000 0.827 210 A HN 0.767 nan 8.150 nan 0.000 0.443 211 E N -0.772 119.263 120.200 -0.275 0.000 2.515 211 E HA -0.147 4.185 4.350 -0.030 0.000 0.201 211 E C 1.294 177.716 176.600 -0.297 0.000 1.071 211 E CA 1.328 57.381 56.400 -0.578 0.000 0.880 211 E CB -0.019 28.750 29.700 -1.551 0.000 0.828 211 E HN 0.553 nan 8.360 nan 0.000 0.540 212 E N -0.111 119.992 120.200 -0.161 0.000 2.290 212 E HA 0.073 4.405 4.350 -0.030 0.000 0.197 212 E C 1.396 177.966 176.600 -0.049 0.000 0.948 212 E CA 0.110 56.455 56.400 -0.092 0.000 0.895 212 E CB 0.101 29.768 29.700 -0.056 0.000 0.865 212 E HN 0.302 nan 8.360 nan 0.000 0.486 213 L N 0.277 121.481 121.223 -0.033 0.000 2.418 213 L HA 0.173 4.495 4.340 -0.030 0.000 0.218 213 L C 1.490 178.331 176.870 -0.047 0.000 1.125 213 L CA 1.121 55.952 54.840 -0.015 0.000 0.835 213 L CB -0.116 41.941 42.059 -0.002 0.000 0.953 213 L HN 0.136 nan 8.230 nan 0.000 0.454 214 I N -0.634 119.898 120.570 -0.062 0.000 2.233 214 I HA -0.254 3.898 4.170 -0.030 0.000 0.243 214 I C 2.288 178.337 176.117 -0.112 0.000 1.093 214 I CA 1.112 62.358 61.300 -0.088 0.000 1.380 214 I CB -0.301 37.663 38.000 -0.059 0.000 1.067 214 I HN 0.206 nan 8.210 nan 0.000 0.413 215 K N 0.490 120.836 120.400 -0.091 0.000 2.026 215 K HA -0.197 4.105 4.320 -0.030 0.000 0.208 215 K C 2.080 178.647 176.600 -0.055 0.000 1.048 215 K CA 1.260 57.502 56.287 -0.075 0.000 0.929 215 K CB -0.471 31.994 32.500 -0.058 0.000 0.713 215 K HN 0.125 nan 8.250 nan 0.000 0.439 216 L N 1.429 122.635 121.223 -0.028 0.000 2.265 216 L HA -0.109 4.213 4.340 -0.030 0.000 0.215 216 L C 1.831 178.699 176.870 -0.003 0.000 1.117 216 L CA 1.291 56.143 54.840 0.021 0.000 0.782 216 L CB -0.120 41.983 42.059 0.073 0.000 0.914 216 L HN 0.148 nan 8.230 nan 0.000 0.441 217 L N -1.740 119.427 121.223 -0.093 0.000 2.307 217 L HA -0.020 4.302 4.340 -0.030 0.000 0.211 217 L C 2.073 178.844 176.870 -0.165 0.000 1.099 217 L CA 0.440 55.172 54.840 -0.179 0.000 0.816 217 L CB -0.127 41.801 42.059 -0.218 0.000 0.952 217 L HN 0.248 nan 8.230 nan 0.000 0.455 218 E N 0.156 120.260 120.200 -0.160 0.000 2.371 218 E HA -0.116 4.216 4.350 -0.030 0.000 0.194 218 E C 0.747 177.296 176.600 -0.085 0.000 1.012 218 E CA 0.431 56.727 56.400 -0.173 0.000 0.860 218 E CB 0.255 29.828 29.700 -0.212 0.000 0.811 218 E HN 0.482 nan 8.360 nan 0.000 0.502 219 E N 1.003 121.177 120.200 -0.044 0.000 2.394 219 E HA 0.030 4.362 4.350 -0.030 0.000 0.191 219 E C 0.191 176.810 176.600 0.032 0.000 1.044 219 E CA -0.270 56.129 56.400 -0.002 0.000 0.939 219 E CB 0.540 30.246 29.700 0.011 0.000 1.089 219 E HN 0.068 nan 8.360 nan 0.000 0.456 220 S N 0.000 115.715 115.700 0.026 0.000 2.498 220 S HA 0.000 4.452 4.470 -0.030 0.000 0.327 220 S CA 0.000 58.249 58.200 0.082 0.000 1.107 220 S CB 0.000 63.239 63.200 0.064 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517