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 2fpl_1_A DATA FIRST_RESID 5 DATA SEQUENCE LTDLPGVGPS TAEKLVEAGY IDFMKIATAT VGELTDIEGI SEKAAAKMIM DATA SEQUENCE GARDLCDLGF KSGIDLLKQR STVWKLSTSS SELDSVLGGG LESQSVTEFA DATA SEQUENCE GVFGSGKTQI MHQSCVNLQN PEFLFYDEEA VSKGEVAQPK AVYIDTEGTF DATA SEQUENCE RPERIMQMAE HAGIDGQTVL DNTFVARAYN SDMQMLFAEK IEDLIQEGNN DATA SEQUENCE IKLVVIDSLT STFRNEYTGR GKLAERQQKL GRHMATLNKL ADLFNCVVLV DATA SEQUENCE TNQVSXXXXX XXXXXXXXXX XXXXGHAATF RFFVRKGKGD KRVAKLYDSP DATA SEQUENCE HLPDAEAIFR ITEKGIQD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.965 176.870 0.159 0.000 1.165 5 L CA 0.000 55.017 54.840 0.296 0.000 0.813 5 L CB 0.000 42.175 42.059 0.193 0.000 0.961 6 T N -3.574 111.050 114.554 0.116 0.000 3.163 6 T HA -0.043 4.307 4.350 -0.001 0.000 0.260 6 T C 1.046 175.776 174.700 0.049 0.000 1.156 6 T CA 0.900 63.038 62.100 0.063 0.000 1.072 6 T CB -0.155 68.743 68.868 0.050 0.000 0.937 6 T HN 0.142 nan 8.240 nan 0.000 0.528 7 D N 1.209 121.659 120.400 0.082 0.000 2.224 7 D HA 0.099 4.738 4.640 -0.001 0.000 0.205 7 D C 0.738 177.002 176.300 -0.060 0.000 0.965 7 D CA 0.365 54.391 54.000 0.043 0.000 0.852 7 D CB -0.012 40.869 40.800 0.134 0.000 0.947 7 D HN 0.438 nan 8.370 nan 0.000 0.494 8 L N 1.934 123.088 121.223 -0.116 0.000 2.416 8 L HA 0.166 4.505 4.340 -0.001 0.000 0.272 8 L C -2.141 174.672 176.870 -0.095 0.000 1.161 8 L CA -1.623 53.109 54.840 -0.179 0.000 0.845 8 L CB 0.149 42.080 42.059 -0.213 0.000 1.119 8 L HN -0.295 nan 8.230 nan 0.000 0.464 9 P HA 0.067 nan 4.420 nan 0.000 0.268 9 P C 0.644 177.913 177.300 -0.052 0.000 1.204 9 P CA 0.490 63.553 63.100 -0.061 0.000 0.768 9 P CB 0.828 32.491 31.700 -0.061 0.000 0.842 10 G N 1.437 110.215 108.800 -0.036 0.000 2.143 10 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.248 10 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.248 10 G C -0.115 174.769 174.900 -0.027 0.000 0.991 10 G CA -0.179 44.903 45.100 -0.031 0.000 0.689 10 G HN 0.507 nan 8.290 nan 0.000 0.522 11 V N 0.885 120.786 119.914 -0.022 0.000 2.304 11 V HA 0.738 4.857 4.120 -0.001 0.000 0.278 11 V C 0.971 177.067 176.094 0.003 0.000 1.018 11 V CA -0.099 62.196 62.300 -0.009 0.000 0.814 11 V CB 1.074 32.895 31.823 -0.003 0.000 1.021 11 V HN 0.680 nan 8.190 nan 0.000 0.440 12 G N 4.799 113.602 108.800 0.004 0.000 2.531 12 G HA2 0.536 4.495 3.960 -0.001 0.000 0.313 12 G HA3 0.536 4.495 3.960 -0.001 0.000 0.313 12 G C -1.869 173.040 174.900 0.016 0.000 1.238 12 G CA -1.317 43.788 45.100 0.008 0.000 0.994 12 G HN 0.509 nan 8.290 nan 0.000 0.493 13 P HA -0.132 nan 4.420 nan 0.000 0.215 13 P C 2.351 179.662 177.300 0.019 0.000 1.157 13 P CA 2.336 65.448 63.100 0.020 0.000 0.868 13 P CB 0.102 31.812 31.700 0.016 0.000 0.788 14 S N -1.854 113.854 115.700 0.013 0.000 2.368 14 S HA -0.139 4.330 4.470 -0.001 0.000 0.224 14 S C 1.951 176.559 174.600 0.013 0.000 1.029 14 S CA 1.939 60.146 58.200 0.012 0.000 0.988 14 S CB -1.971 61.234 63.200 0.008 0.000 0.838 14 S HN 0.089 nan 8.310 nan 0.000 0.462 15 T N 2.660 117.220 114.554 0.010 0.000 2.777 15 T HA 0.123 4.472 4.350 -0.001 0.000 0.266 15 T C 2.238 176.949 174.700 0.019 0.000 1.040 15 T CA 1.286 63.391 62.100 0.007 0.000 1.141 15 T CB -0.833 68.034 68.868 -0.001 0.000 0.868 15 T HN 0.626 nan 8.240 nan 0.000 0.444 16 A N 1.721 124.559 122.820 0.029 0.000 1.883 16 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 16 A C 2.193 179.806 177.584 0.049 0.000 1.186 16 A CA 1.844 53.909 52.037 0.048 0.000 0.624 16 A CB -0.633 18.398 19.000 0.051 0.000 0.822 16 A HN 0.573 nan 8.150 nan 0.000 0.444 17 E N -0.247 119.975 120.200 0.037 0.000 2.085 17 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 17 E C 2.108 178.732 176.600 0.040 0.000 0.994 17 E CA 1.593 58.015 56.400 0.036 0.000 0.801 17 E CB -0.165 29.550 29.700 0.026 0.000 0.743 17 E HN 0.627 nan 8.360 nan 0.000 0.453 18 K N 0.526 120.946 120.400 0.034 0.000 2.026 18 K HA -0.131 4.188 4.320 -0.001 0.000 0.208 18 K C 2.233 178.867 176.600 0.057 0.000 1.048 18 K CA 1.014 57.321 56.287 0.034 0.000 0.929 18 K CB -0.161 32.348 32.500 0.016 0.000 0.713 18 K HN 0.092 nan 8.250 nan 0.000 0.439 19 L N 0.535 121.794 121.223 0.061 0.000 2.012 19 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 19 L C 2.473 179.446 176.870 0.171 0.000 1.073 19 L CA 0.929 55.835 54.840 0.109 0.000 0.748 19 L CB -0.598 41.518 42.059 0.095 0.000 0.891 19 L HN 0.089 nan 8.230 nan 0.000 0.431 20 V N -0.079 119.905 119.914 0.116 0.000 2.490 20 V HA -0.280 3.839 4.120 -0.001 0.000 0.250 20 V C 2.362 178.505 176.094 0.081 0.000 1.061 20 V CA 2.248 64.605 62.300 0.096 0.000 1.064 20 V CB -0.161 31.700 31.823 0.063 0.000 0.670 20 V HN 0.596 nan 8.190 nan 0.000 0.461 21 E N -0.028 120.218 120.200 0.077 0.000 2.216 21 E HA -0.029 4.320 4.350 -0.001 0.000 0.192 21 E C 1.854 178.503 176.600 0.082 0.000 0.988 21 E CA 0.940 57.377 56.400 0.062 0.000 0.834 21 E CB -0.243 29.486 29.700 0.048 0.000 0.772 21 E HN 0.664 nan 8.360 nan 0.000 0.479 22 A N 0.060 122.963 122.820 0.137 0.000 2.259 22 A HA 0.281 4.600 4.320 -0.001 0.000 0.208 22 A C 1.600 179.316 177.584 0.220 0.000 1.201 22 A CA 0.775 52.933 52.037 0.201 0.000 0.824 22 A CB -0.440 18.713 19.000 0.256 0.000 0.838 22 A HN 0.468 nan 8.150 nan 0.000 0.485 23 G N -2.292 106.576 108.800 0.114 0.000 2.157 23 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.248 23 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.248 23 G C -0.149 174.655 174.900 -0.159 0.000 0.979 23 G CA 0.289 45.365 45.100 -0.039 0.000 0.650 23 G HN 0.449 nan 8.290 nan 0.000 0.529 24 Y N 0.823 121.150 120.300 0.046 0.000 2.594 24 Y HA 0.541 5.090 4.550 -0.001 0.000 0.342 24 Y C 1.759 177.700 175.900 0.067 0.000 1.010 24 Y CA -0.344 57.793 58.100 0.062 0.000 1.270 24 Y CB 0.142 38.638 38.460 0.059 0.000 1.125 24 Y HN 0.318 nan 8.280 nan 0.000 0.513 25 I N -1.692 118.949 120.570 0.118 0.000 3.300 25 I HA 0.192 4.361 4.170 -0.001 0.000 0.279 25 I C 0.335 176.498 176.117 0.077 0.000 1.172 25 I CA -0.034 61.319 61.300 0.088 0.000 1.431 25 I CB 0.321 38.338 38.000 0.029 0.000 1.240 25 I HN 0.229 nan 8.210 nan 0.000 0.453 26 D N 0.834 121.281 120.400 0.078 0.000 2.277 26 D HA 0.166 4.806 4.640 -0.001 0.000 0.250 26 D C 0.869 177.300 176.300 0.219 0.000 1.032 26 D CA -0.627 53.394 54.000 0.035 0.000 0.947 26 D CB 1.516 42.336 40.800 0.033 0.000 1.159 26 D HN 0.252 nan 8.370 nan 0.000 0.460 27 F N -0.337 119.646 119.950 0.055 0.000 2.095 27 F HA -0.224 4.302 4.527 -0.001 0.000 0.298 27 F C 2.534 178.357 175.800 0.038 0.000 1.104 27 F CA 0.467 58.494 58.000 0.045 0.000 1.232 27 F CB -0.155 38.862 39.000 0.029 0.000 0.987 27 F HN 0.125 nan 8.300 nan 0.000 0.475 28 M N 0.595 120.322 119.600 0.213 0.000 2.144 28 M HA -0.235 4.244 4.480 -0.001 0.000 0.260 28 M C 2.065 178.409 176.300 0.074 0.000 1.067 28 M CA 1.599 56.955 55.300 0.094 0.000 1.095 28 M CB -1.101 31.506 32.600 0.011 0.000 1.365 28 M HN 0.093 nan 8.290 nan 0.000 0.406 29 K N 0.186 120.648 120.400 0.103 0.000 2.097 29 K HA -0.080 4.240 4.320 -0.001 0.000 0.205 29 K C 1.856 178.586 176.600 0.217 0.000 1.050 29 K CA 1.014 57.367 56.287 0.110 0.000 0.938 29 K CB 0.022 32.561 32.500 0.066 0.000 0.718 29 K HN 0.271 nan 8.250 nan 0.000 0.442 30 I N 0.584 121.304 120.570 0.250 0.000 2.286 30 I HA -0.175 3.994 4.170 -0.001 0.000 0.245 30 I C 2.401 178.575 176.117 0.094 0.000 1.104 30 I CA 0.904 62.326 61.300 0.203 0.000 1.397 30 I CB -0.303 37.800 38.000 0.172 0.000 1.072 30 I HN 0.192 nan 8.210 nan 0.000 0.417 31 A N 0.701 123.568 122.820 0.079 0.000 1.972 31 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 31 A C 2.217 179.812 177.584 0.018 0.000 1.169 31 A CA 2.294 54.347 52.037 0.027 0.000 0.635 31 A CB -0.982 18.035 19.000 0.029 0.000 0.810 31 A HN 0.519 nan 8.150 nan 0.000 0.446 32 T N -3.214 111.361 114.554 0.035 0.000 3.145 32 T HA 0.636 4.985 4.350 -0.001 0.000 0.255 32 T C 0.578 175.304 174.700 0.044 0.000 1.039 32 T CA 0.358 62.470 62.100 0.019 0.000 0.928 32 T CB -0.209 68.658 68.868 -0.002 0.000 1.029 32 T HN 0.542 nan 8.240 nan 0.000 0.554 33 A N 1.967 124.832 122.820 0.075 0.000 2.246 33 A HA 0.709 5.028 4.320 -0.001 0.000 0.291 33 A C 0.765 178.371 177.584 0.037 0.000 1.103 33 A CA -0.389 51.707 52.037 0.097 0.000 0.844 33 A CB 0.398 19.490 19.000 0.154 0.000 1.136 33 A HN 0.597 nan 8.150 nan 0.000 0.500 34 T N -2.899 111.674 114.554 0.031 0.000 2.948 34 T HA 0.451 4.800 4.350 -0.001 0.000 0.285 34 T C 0.833 175.522 174.700 -0.017 0.000 1.019 34 T CA -0.102 62.001 62.100 0.006 0.000 1.013 34 T CB 0.986 69.861 68.868 0.013 0.000 1.117 34 T HN 0.416 nan 8.240 nan 0.000 0.533 35 V N 1.648 121.549 119.914 -0.023 0.000 2.515 35 V HA 0.032 4.151 4.120 -0.001 0.000 0.250 35 V C 2.819 178.892 176.094 -0.036 0.000 1.058 35 V CA 2.273 64.552 62.300 -0.036 0.000 1.064 35 V CB -1.458 30.348 31.823 -0.029 0.000 0.675 35 V HN 1.101 nan 8.190 nan 0.000 0.461 36 G N 0.066 108.855 108.800 -0.018 0.000 2.433 36 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.216 36 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.216 36 G C 1.378 176.270 174.900 -0.013 0.000 1.186 36 G CA 0.971 46.064 45.100 -0.011 0.000 0.779 36 G HN 0.576 nan 8.290 nan 0.000 0.543 37 E N 0.355 120.554 120.200 -0.001 0.000 2.065 37 E HA -0.163 4.186 4.350 -0.001 0.000 0.201 37 E C 2.560 179.112 176.600 -0.080 0.000 1.016 37 E CA 1.146 57.554 56.400 0.014 0.000 0.818 37 E CB -0.369 29.380 29.700 0.081 0.000 0.749 37 E HN 0.404 nan 8.360 nan 0.000 0.453 38 L N 0.966 122.093 121.223 -0.159 0.000 2.141 38 L HA -0.125 4.214 4.340 -0.001 0.000 0.209 38 L C 2.817 179.607 176.870 -0.133 0.000 1.094 38 L CA 1.497 56.197 54.840 -0.234 0.000 0.763 38 L CB -0.965 40.959 42.059 -0.224 0.000 0.908 38 L HN 0.331 nan 8.230 nan 0.000 0.437 39 T N -4.752 109.754 114.554 -0.079 0.000 2.995 39 T HA -0.102 4.248 4.350 -0.001 0.000 0.269 39 T C 1.231 175.909 174.700 -0.036 0.000 1.091 39 T CA 0.617 62.686 62.100 -0.051 0.000 1.128 39 T CB -0.261 68.586 68.868 -0.035 0.000 0.891 39 T HN 0.177 nan 8.240 nan 0.000 0.492 40 D N 1.055 121.437 120.400 -0.030 0.000 2.338 40 D HA 0.122 4.761 4.640 -0.001 0.000 0.239 40 D C 1.195 177.491 176.300 -0.007 0.000 1.095 40 D CA 0.088 54.083 54.000 -0.009 0.000 0.888 40 D CB 0.080 40.886 40.800 0.009 0.000 0.899 40 D HN 0.393 nan 8.370 nan 0.000 0.525 41 I N 0.144 120.697 120.570 -0.029 0.000 3.427 41 I HA -0.017 4.152 4.170 -0.001 0.000 0.288 41 I C 0.357 176.467 176.117 -0.012 0.000 1.249 41 I CA 0.264 61.551 61.300 -0.023 0.000 1.421 41 I CB -0.775 37.189 38.000 -0.061 0.000 1.086 41 I HN -0.028 nan 8.210 nan 0.000 0.448 42 E N 1.195 121.386 120.200 -0.015 0.000 7.473 42 E HA -0.112 4.237 4.350 -0.001 0.000 0.374 42 E C 0.743 177.337 176.600 -0.011 0.000 0.644 42 E CA 0.898 57.293 56.400 -0.009 0.000 1.131 42 E CB -0.972 28.728 29.700 -0.001 0.000 0.938 42 E HN 0.630 nan 8.360 nan 0.000 0.266 43 G N 3.073 111.866 108.800 -0.012 0.000 2.213 43 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.226 43 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.226 43 G C 0.059 174.948 174.900 -0.018 0.000 0.992 43 G CA -0.065 45.028 45.100 -0.012 0.000 0.632 43 G HN 0.651 nan 8.290 nan 0.000 0.511 44 I N 2.930 123.484 120.570 -0.027 0.000 2.328 44 I HA 0.449 4.618 4.170 -0.001 0.000 0.287 44 I C 1.180 177.276 176.117 -0.035 0.000 1.012 44 I CA -0.455 60.822 61.300 -0.037 0.000 1.195 44 I CB 0.771 38.736 38.000 -0.059 0.000 1.350 44 I HN 0.380 nan 8.210 nan 0.000 0.464 45 S N 5.960 121.642 115.700 -0.030 0.000 2.641 45 S HA 0.154 4.623 4.470 -0.001 0.000 0.261 45 S C 1.214 175.794 174.600 -0.033 0.000 1.257 45 S CA -0.250 57.934 58.200 -0.027 0.000 0.983 45 S CB 1.306 64.493 63.200 -0.022 0.000 0.990 45 S HN 0.660 nan 8.310 nan 0.000 0.572 46 E N 0.945 121.128 120.200 -0.028 0.000 2.122 46 E HA -0.123 4.226 4.350 -0.001 0.000 0.190 46 E C 1.771 178.352 176.600 -0.031 0.000 0.977 46 E CA 1.011 57.392 56.400 -0.031 0.000 0.820 46 E CB -0.567 29.119 29.700 -0.024 0.000 0.770 46 E HN 0.766 nan 8.360 nan 0.000 0.462 47 K N 0.869 121.253 120.400 -0.027 0.000 2.032 47 K HA -0.089 4.230 4.320 -0.001 0.000 0.209 47 K C 2.208 178.790 176.600 -0.031 0.000 1.048 47 K CA 1.507 57.778 56.287 -0.026 0.000 0.927 47 K CB -0.235 32.253 32.500 -0.021 0.000 0.712 47 K HN 0.162 nan 8.250 nan 0.000 0.441 48 A N 0.936 123.737 122.820 -0.033 0.000 1.933 48 A HA -0.087 4.232 4.320 -0.001 0.000 0.218 48 A C 2.285 179.840 177.584 -0.048 0.000 1.175 48 A CA 1.813 53.827 52.037 -0.037 0.000 0.628 48 A CB -0.671 18.308 19.000 -0.035 0.000 0.814 48 A HN 0.492 nan 8.150 nan 0.000 0.444 49 A N -0.012 122.777 122.820 -0.052 0.000 1.858 49 A HA 0.148 4.468 4.320 -0.001 0.000 0.216 49 A C 2.520 180.069 177.584 -0.058 0.000 1.190 49 A CA 2.159 54.156 52.037 -0.066 0.000 0.617 49 A CB -1.098 17.861 19.000 -0.068 0.000 0.827 49 A HN 1.086 nan 8.150 nan 0.000 0.443 50 A N -0.598 122.194 122.820 -0.046 0.000 1.972 50 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 50 A C 2.118 179.676 177.584 -0.044 0.000 1.169 50 A CA 1.988 54.000 52.037 -0.041 0.000 0.635 50 A CB -0.400 18.581 19.000 -0.033 0.000 0.810 50 A HN 0.564 nan 8.150 nan 0.000 0.446 51 K N -0.157 120.216 120.400 -0.045 0.000 2.025 51 K HA -0.132 4.187 4.320 -0.001 0.000 0.207 51 K C 2.230 178.794 176.600 -0.061 0.000 1.049 51 K CA 1.694 57.953 56.287 -0.047 0.000 0.933 51 K CB -0.285 32.189 32.500 -0.042 0.000 0.714 51 K HN 0.691 nan 8.250 nan 0.000 0.438 52 M N -0.592 118.968 119.600 -0.066 0.000 2.175 52 M HA -0.069 4.410 4.480 -0.001 0.000 0.264 52 M C 1.805 178.054 176.300 -0.085 0.000 1.063 52 M CA 1.528 56.779 55.300 -0.082 0.000 1.119 52 M CB -0.463 32.093 32.600 -0.074 0.000 1.377 52 M HN 0.009 nan 8.290 nan 0.000 0.415 53 I N 0.849 121.379 120.570 -0.066 0.000 2.179 53 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 53 I C 2.943 179.023 176.117 -0.061 0.000 1.088 53 I CA 1.713 62.981 61.300 -0.053 0.000 1.357 53 I CB -0.359 37.616 38.000 -0.042 0.000 1.051 53 I HN 0.447 nan 8.210 nan 0.000 0.409 54 M N 0.711 120.275 119.600 -0.060 0.000 2.108 54 M HA -0.159 4.320 4.480 -0.001 0.000 0.261 54 M C 2.202 178.457 176.300 -0.076 0.000 1.066 54 M CA 2.342 57.607 55.300 -0.059 0.000 1.107 54 M CB -0.505 32.066 32.600 -0.050 0.000 1.356 54 M HN 0.270 nan 8.290 nan 0.000 0.406 55 G N -0.445 108.298 108.800 -0.094 0.000 2.421 55 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.216 55 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.216 55 G C 1.505 176.299 174.900 -0.176 0.000 1.171 55 G CA 0.985 46.008 45.100 -0.128 0.000 0.775 55 G HN 0.642 nan 8.290 nan 0.000 0.543 56 A N 0.800 123.505 122.820 -0.191 0.000 1.902 56 A HA -0.038 4.281 4.320 -0.001 0.000 0.217 56 A C 2.451 179.975 177.584 -0.099 0.000 1.181 56 A CA 1.708 53.620 52.037 -0.210 0.000 0.623 56 A CB -0.392 18.537 19.000 -0.119 0.000 0.818 56 A HN 0.381 nan 8.150 nan 0.000 0.443 57 R N -0.308 120.149 120.500 -0.072 0.000 2.081 57 R HA -0.116 4.224 4.340 -0.001 0.000 0.235 57 R C 1.554 177.824 176.300 -0.050 0.000 1.131 57 R CA 1.499 57.569 56.100 -0.051 0.000 0.960 57 R CB -0.394 29.871 30.300 -0.058 0.000 0.856 57 R HN 0.498 nan 8.270 nan 0.000 0.436 58 D N 0.553 120.916 120.400 -0.062 0.000 2.123 58 D HA -0.099 4.540 4.640 -0.001 0.000 0.200 58 D C 1.788 178.064 176.300 -0.039 0.000 0.976 58 D CA 0.958 54.929 54.000 -0.048 0.000 0.831 58 D CB -0.078 40.692 40.800 -0.051 0.000 0.974 58 D HN 0.044 nan 8.370 nan 0.000 0.469 59 L N 0.181 121.363 121.223 -0.068 0.000 2.275 59 L HA -0.077 4.262 4.340 -0.001 0.000 0.215 59 L C 1.955 178.851 176.870 0.043 0.000 1.119 59 L CA 0.878 55.697 54.840 -0.035 0.000 0.790 59 L CB -0.241 41.730 42.059 -0.146 0.000 0.919 59 L HN 0.084 nan 8.230 nan 0.000 0.443 60 C N -0.921 118.398 119.300 0.032 0.000 2.780 60 C HA 0.215 4.674 4.460 -0.001 0.000 0.287 60 C C 0.885 175.891 174.990 0.025 0.000 1.288 60 C CA -0.883 58.172 59.018 0.060 0.000 1.713 60 C CB -1.374 26.410 27.740 0.072 0.000 1.955 60 C HN 0.624 nan 8.230 nan 0.000 0.613 61 D N 0.557 120.962 120.400 0.009 0.000 2.740 61 D HA -0.179 4.460 4.640 -0.001 0.000 0.231 61 D C -0.438 175.852 176.300 -0.016 0.000 1.194 61 D CA 0.328 54.328 54.000 -0.000 0.000 0.673 61 D CB -0.693 40.115 40.800 0.013 0.000 0.995 61 D HN 0.228 nan 8.370 nan 0.000 0.411 62 L N 1.296 122.497 121.223 -0.036 0.000 2.719 62 L HA 0.567 4.906 4.340 -0.001 0.000 0.236 62 L C 1.397 178.197 176.870 -0.116 0.000 1.285 62 L CA 0.446 55.248 54.840 -0.063 0.000 1.222 62 L CB 0.510 42.533 42.059 -0.060 0.000 1.493 62 L HN 0.375 nan 8.230 nan 0.000 0.415 63 G N -1.418 107.316 108.800 -0.110 0.000 3.217 63 G HA2 0.457 4.416 3.960 -0.001 0.000 0.213 63 G HA3 0.457 4.416 3.960 -0.001 0.000 0.213 63 G C -0.702 174.082 174.900 -0.194 0.000 1.294 63 G CA -0.625 44.358 45.100 -0.196 0.000 0.987 63 G HN -0.011 nan 8.290 nan 0.000 0.584 64 F N 0.675 120.624 119.950 -0.003 0.000 2.471 64 F HA 0.439 4.966 4.527 -0.001 0.000 0.353 64 F C 0.928 176.727 175.800 -0.001 0.000 1.113 64 F CA 0.344 58.342 58.000 -0.003 0.000 1.262 64 F CB 1.079 40.077 39.000 -0.004 0.000 1.146 64 F HN -0.076 nan 8.300 nan 0.000 0.578 65 K N 1.457 121.972 120.400 0.192 0.000 2.469 65 K HA 0.661 4.980 4.320 -0.001 0.000 0.254 65 K C -0.970 175.683 176.600 0.089 0.000 0.939 65 K CA -0.843 55.508 56.287 0.107 0.000 0.812 65 K CB 2.412 34.950 32.500 0.063 0.000 1.301 65 K HN 0.732 nan 8.250 nan 0.000 0.433 66 S N -0.370 115.365 115.700 0.058 0.000 2.776 66 S HA 0.808 5.277 4.470 -0.001 0.000 0.292 66 S C 0.487 175.104 174.600 0.027 0.000 1.187 66 S CA -0.263 57.960 58.200 0.038 0.000 0.834 66 S CB 1.179 64.394 63.200 0.026 0.000 1.199 66 S HN 0.930 nan 8.310 nan 0.000 0.514 67 G N 1.240 110.051 108.800 0.019 0.000 2.594 67 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.297 67 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.297 67 G C 0.793 175.704 174.900 0.018 0.000 1.273 67 G CA 0.490 45.599 45.100 0.015 0.000 0.974 67 G HN 1.635 nan 8.290 nan 0.000 0.552 68 I N 0.695 121.276 120.570 0.018 0.000 2.399 68 I HA -0.163 4.006 4.170 -0.001 0.000 0.254 68 I C 2.120 178.251 176.117 0.022 0.000 1.146 68 I CA 2.566 63.878 61.300 0.019 0.000 1.412 68 I CB -0.287 37.724 38.000 0.019 0.000 1.076 68 I HN 0.483 nan 8.210 nan 0.000 0.432 69 D N 0.740 121.155 120.400 0.025 0.000 2.218 69 D HA -0.162 4.478 4.640 -0.001 0.000 0.204 69 D C 2.229 178.545 176.300 0.026 0.000 0.976 69 D CA 1.149 55.165 54.000 0.027 0.000 0.853 69 D CB -0.119 40.700 40.800 0.031 0.000 0.939 69 D HN 0.450 nan 8.370 nan 0.000 0.481 70 L N 0.104 121.341 121.223 0.024 0.000 2.141 70 L HA -0.096 4.244 4.340 -0.001 0.000 0.209 70 L C 2.462 179.341 176.870 0.015 0.000 1.094 70 L CA 0.507 55.358 54.840 0.019 0.000 0.763 70 L CB -0.299 41.770 42.059 0.017 0.000 0.908 70 L HN 0.023 nan 8.230 nan 0.000 0.437 71 L N -0.385 120.849 121.223 0.018 0.000 2.109 71 L HA -0.152 4.188 4.340 -0.001 0.000 0.207 71 L C 2.558 179.444 176.870 0.026 0.000 1.086 71 L CA 1.166 56.017 54.840 0.019 0.000 0.760 71 L CB -0.397 41.675 42.059 0.021 0.000 0.910 71 L HN 0.166 nan 8.230 nan 0.000 0.437 72 K N -0.224 120.193 120.400 0.029 0.000 2.057 72 K HA -0.245 4.074 4.320 -0.001 0.000 0.207 72 K C 2.139 178.761 176.600 0.037 0.000 1.049 72 K CA 1.358 57.667 56.287 0.036 0.000 0.931 72 K CB -0.136 32.386 32.500 0.035 0.000 0.714 72 K HN 0.084 nan 8.250 nan 0.000 0.440 73 Q N 1.578 121.394 119.800 0.028 0.000 2.030 73 Q HA -0.211 4.128 4.340 -0.001 0.000 0.204 73 Q C 1.951 177.965 176.000 0.022 0.000 0.986 73 Q CA 1.781 57.598 55.803 0.023 0.000 0.843 73 Q CB -0.229 28.517 28.738 0.012 0.000 0.904 73 Q HN 0.035 nan 8.270 nan 0.000 0.420 74 R N -0.349 120.160 120.500 0.014 0.000 2.241 74 R HA 0.079 4.418 4.340 -0.001 0.000 0.224 74 R C 1.763 178.082 176.300 0.032 0.000 1.101 74 R CA 1.458 57.561 56.100 0.005 0.000 0.995 74 R CB -0.537 29.755 30.300 -0.014 0.000 0.870 74 R HN 0.253 nan 8.270 nan 0.000 0.463 75 S N -1.019 114.712 115.700 0.051 0.000 2.562 75 S HA -0.047 4.422 4.470 -0.001 0.000 0.221 75 S C 1.319 175.989 174.600 0.116 0.000 0.975 75 S CA 1.006 59.256 58.200 0.082 0.000 0.918 75 S CB 0.126 63.373 63.200 0.077 0.000 0.772 75 S HN 0.683 nan 8.310 nan 0.000 0.531 76 T N -0.655 113.958 114.554 0.098 0.000 3.085 76 T HA 0.133 4.483 4.350 -0.001 0.000 0.263 76 T C 0.594 175.393 174.700 0.164 0.000 1.127 76 T CA 0.054 62.230 62.100 0.126 0.000 1.103 76 T CB -0.323 68.599 68.868 0.090 0.000 0.921 76 T HN 0.025 nan 8.240 nan 0.000 0.510 77 V N 4.481 124.463 119.914 0.114 0.000 2.470 77 V HA 0.315 4.434 4.120 -0.001 0.000 0.276 77 V C 0.322 176.508 176.094 0.153 0.000 1.040 77 V CA -1.292 61.041 62.300 0.055 0.000 1.008 77 V CB -0.245 31.572 31.823 -0.011 0.000 0.990 77 V HN 0.577 nan 8.190 nan 0.000 0.477 78 W N 4.350 125.700 121.300 0.084 0.000 2.578 78 W HA 0.807 5.466 4.660 -0.000 0.000 0.364 78 W C -0.875 175.708 176.519 0.107 0.000 1.144 78 W CA -1.379 56.048 57.345 0.136 0.000 1.242 78 W CB 1.169 30.681 29.460 0.088 0.000 1.382 78 W HN 0.347 nan 8.180 nan 0.000 0.625 79 K N 1.190 121.805 120.400 0.359 0.000 2.426 79 K HA 0.561 4.880 4.320 -0.001 0.000 0.251 79 K C -1.538 175.185 176.600 0.204 0.000 0.941 79 K CA -1.127 55.226 56.287 0.110 0.000 0.808 79 K CB 2.803 35.422 32.500 0.199 0.000 1.265 79 K HN 0.275 nan 8.250 nan 0.000 0.432 80 L N 1.382 122.624 121.223 0.031 0.000 2.296 80 L HA 0.352 4.691 4.340 -0.001 0.000 0.286 80 L C -0.145 176.677 176.870 -0.081 0.000 1.023 80 L CA 0.061 54.921 54.840 0.033 0.000 0.812 80 L CB 1.751 43.869 42.059 0.099 0.000 1.223 80 L HN 0.677 nan 8.230 nan 0.000 0.421 81 S N 1.625 117.182 115.700 -0.238 0.000 2.585 81 S HA 0.216 4.685 4.470 -0.001 0.000 0.273 81 S C 1.102 175.562 174.600 -0.235 0.000 1.339 81 S CA 0.248 58.332 58.200 -0.194 0.000 1.028 81 S CB 0.628 63.582 63.200 -0.410 0.000 0.906 81 S HN 0.848 nan 8.310 nan 0.000 0.528 82 T N 0.166 114.590 114.554 -0.216 0.000 3.054 82 T HA 0.270 4.619 4.350 -0.001 0.000 0.255 82 T C 0.787 175.317 174.700 -0.284 0.000 1.035 82 T CA 0.384 62.331 62.100 -0.255 0.000 0.941 82 T CB -0.234 68.463 68.868 -0.285 0.000 1.026 82 T HN 0.792 nan 8.240 nan 0.000 0.533 83 S N -0.205 115.300 115.700 -0.325 0.000 2.857 83 S HA -0.167 4.302 4.470 -0.001 0.000 0.268 83 S C 0.372 174.876 174.600 -0.160 0.000 1.297 83 S CA 0.947 58.984 58.200 -0.272 0.000 1.280 83 S CB -1.921 61.172 63.200 -0.179 0.000 1.562 83 S HN 0.905 nan 8.310 nan 0.000 0.661 84 S N 0.640 116.233 115.700 -0.179 0.000 2.433 84 S HA 0.634 5.104 4.470 -0.001 0.000 0.310 84 S C 1.048 175.611 174.600 -0.062 0.000 1.097 84 S CA 0.084 58.215 58.200 -0.116 0.000 1.103 84 S CB 1.386 64.439 63.200 -0.245 0.000 0.992 84 S HN 0.282 nan 8.310 nan 0.000 0.469 85 S N 4.128 119.822 115.700 -0.010 0.000 2.356 85 S HA -0.098 4.371 4.470 -0.001 0.000 0.223 85 S C 1.682 176.296 174.600 0.023 0.000 1.032 85 S CA 1.169 59.372 58.200 0.005 0.000 1.005 85 S CB -0.304 62.906 63.200 0.017 0.000 0.867 85 S HN 0.862 nan 8.310 nan 0.000 0.449 86 E N 0.435 120.667 120.200 0.053 0.000 2.110 86 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 86 E C 2.040 178.692 176.600 0.088 0.000 0.988 86 E CA 0.704 57.152 56.400 0.080 0.000 0.804 86 E CB -0.200 29.573 29.700 0.121 0.000 0.745 86 E HN 0.233 nan 8.360 nan 0.000 0.458 87 L N 1.662 122.915 121.223 0.050 0.000 2.027 87 L HA -0.149 4.190 4.340 -0.001 0.000 0.206 87 L C 1.556 178.453 176.870 0.044 0.000 1.074 87 L CA 1.826 56.684 54.840 0.030 0.000 0.745 87 L CB -0.346 41.614 42.059 -0.165 0.000 0.898 87 L HN -0.058 nan 8.230 nan 0.000 0.433 88 D N -1.378 119.028 120.400 0.010 0.000 2.182 88 D HA -0.182 4.458 4.640 -0.001 0.000 0.201 88 D C 2.375 178.705 176.300 0.050 0.000 0.986 88 D CA 1.360 55.383 54.000 0.039 0.000 0.847 88 D CB -0.075 40.753 40.800 0.047 0.000 0.942 88 D HN 0.360 nan 8.370 nan 0.000 0.467 89 S N -0.381 115.345 115.700 0.044 0.000 2.345 89 S HA -0.101 4.368 4.470 -0.001 0.000 0.220 89 S C 2.117 176.754 174.600 0.062 0.000 1.031 89 S CA 0.862 59.086 58.200 0.040 0.000 0.996 89 S CB -0.303 62.918 63.200 0.035 0.000 0.882 89 S HN 0.042 nan 8.310 nan 0.000 0.445 90 V N 2.078 122.049 119.914 0.095 0.000 2.568 90 V HA -0.112 4.007 4.120 -0.001 0.000 0.253 90 V C 2.126 178.295 176.094 0.125 0.000 1.072 90 V CA 1.511 63.880 62.300 0.115 0.000 1.084 90 V CB -0.685 31.252 31.823 0.189 0.000 0.676 90 V HN 0.479 nan 8.190 nan 0.000 0.469 91 L N 0.247 121.558 121.223 0.146 0.000 2.599 91 L HA 0.231 4.570 4.340 -0.001 0.000 0.230 91 L C 1.711 178.631 176.870 0.083 0.000 1.141 91 L CA 0.808 55.720 54.840 0.121 0.000 0.877 91 L CB -0.543 41.562 42.059 0.076 0.000 1.009 91 L HN 0.538 nan 8.230 nan 0.000 0.447 92 G N -0.226 108.618 108.800 0.073 0.000 2.176 92 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.252 92 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.252 92 G C 0.758 175.710 174.900 0.086 0.000 1.024 92 G CA 0.246 45.394 45.100 0.080 0.000 0.755 92 G HN 0.619 nan 8.290 nan 0.000 0.507 93 G N -2.473 106.368 108.800 0.068 0.000 3.288 93 G HA2 0.562 4.521 3.960 -0.001 0.000 0.195 93 G HA3 0.562 4.521 3.960 -0.001 0.000 0.195 93 G C 1.305 176.319 174.900 0.189 0.000 1.093 93 G CA 1.144 46.291 45.100 0.077 0.000 0.852 93 G HN 2.698 nan 8.290 nan 0.000 0.453 94 G N -0.803 108.083 108.800 0.143 0.000 2.341 94 G HA2 0.502 4.461 3.960 -0.001 0.000 0.293 94 G HA3 0.502 4.461 3.960 -0.001 0.000 0.293 94 G C -0.978 173.907 174.900 -0.024 0.000 1.298 94 G CA -0.426 44.746 45.100 0.120 0.000 0.868 94 G HN 0.932 nan 8.290 nan 0.000 0.540 95 L N 1.140 122.313 121.223 -0.082 0.000 2.513 95 L HA 0.247 4.586 4.340 -0.001 0.000 0.272 95 L C 0.800 177.497 176.870 -0.288 0.000 1.187 95 L CA 0.059 54.782 54.840 -0.195 0.000 0.895 95 L CB 0.263 42.242 42.059 -0.134 0.000 1.147 95 L HN 0.450 nan 8.230 nan 0.000 0.483 96 E N 2.077 122.048 120.200 -0.382 0.000 2.313 96 E HA 0.176 4.525 4.350 -0.001 0.000 0.276 96 E C -0.066 176.281 176.600 -0.420 0.000 1.031 96 E CA -0.372 55.816 56.400 -0.353 0.000 0.857 96 E CB 1.212 30.777 29.700 -0.225 0.000 1.040 96 E HN 0.697 nan 8.360 nan 0.000 0.408 97 S N 2.510 117.838 115.700 -0.621 0.000 2.632 97 S HA 0.091 4.560 4.470 -0.001 0.000 0.267 97 S C 0.422 174.857 174.600 -0.275 0.000 1.276 97 S CA -0.544 57.273 58.200 -0.638 0.000 0.998 97 S CB 1.306 63.812 63.200 -1.157 0.000 0.953 97 S HN 0.729 nan 8.310 nan 0.000 0.547 98 Q N -1.044 118.666 119.800 -0.151 0.000 2.465 98 Q HA -0.146 4.193 4.340 -0.001 0.000 0.248 98 Q C -0.524 175.458 176.000 -0.030 0.000 0.819 98 Q CA 1.069 56.832 55.803 -0.066 0.000 1.219 98 Q CB -1.980 26.726 28.738 -0.055 0.000 1.472 98 Q HN 0.728 nan 8.270 nan 0.000 0.630 99 S N -1.142 114.544 115.700 -0.023 0.000 2.638 99 S HA 0.661 5.130 4.470 -0.001 0.000 0.274 99 S C -0.900 173.730 174.600 0.050 0.000 1.157 99 S CA -0.631 57.603 58.200 0.057 0.000 0.826 99 S CB 2.631 65.958 63.200 0.210 0.000 1.139 99 S HN 0.051 nan 8.310 nan 0.000 0.474 100 V N 2.198 122.169 119.914 0.096 0.000 2.384 100 V HA 0.520 4.639 4.120 -0.001 0.000 0.287 100 V C -0.323 175.861 176.094 0.150 0.000 1.020 100 V CA -0.297 62.051 62.300 0.080 0.000 0.850 100 V CB 1.492 33.342 31.823 0.045 0.000 0.987 100 V HN 0.923 nan 8.190 nan 0.000 0.436 101 T N 4.991 119.616 114.554 0.118 0.000 2.794 101 T HA 0.432 4.781 4.350 -0.001 0.000 0.280 101 T C -0.441 174.329 174.700 0.117 0.000 0.987 101 T CA -0.385 61.796 62.100 0.134 0.000 0.993 101 T CB 1.514 70.409 68.868 0.045 0.000 0.939 101 T HN 0.769 nan 8.240 nan 0.000 0.449 102 E N 2.252 122.494 120.200 0.071 0.000 2.199 102 E HA 0.442 4.792 4.350 -0.001 0.000 0.269 102 E C -1.426 175.170 176.600 -0.007 0.000 0.899 102 E CA -0.719 55.745 56.400 0.107 0.000 0.772 102 E CB 0.882 30.668 29.700 0.144 0.000 1.155 102 E HN 0.437 nan 8.360 nan 0.000 0.408 103 F N 2.684 122.748 119.950 0.190 0.000 2.325 103 F HA 0.452 4.978 4.527 -0.001 0.000 0.369 103 F C 0.337 176.249 175.800 0.186 0.000 1.095 103 F CA -0.425 57.684 58.000 0.182 0.000 1.082 103 F CB 1.593 40.614 39.000 0.035 0.000 1.289 103 F HN 0.439 nan 8.300 nan 0.000 0.462 104 A N 2.353 125.384 122.820 0.351 0.000 2.295 104 A HA 0.957 5.276 4.320 -0.001 0.000 0.318 104 A C 0.127 177.847 177.584 0.227 0.000 1.134 104 A CA -0.103 52.124 52.037 0.318 0.000 0.827 104 A CB 0.986 20.228 19.000 0.404 0.000 1.136 104 A HN 0.921 nan 8.150 nan 0.000 0.493 105 G N -0.904 107.967 108.800 0.118 0.000 2.489 105 G HA2 0.608 4.567 3.960 -0.001 0.000 0.291 105 G HA3 0.608 4.567 3.960 -0.001 0.000 0.291 105 G C -0.562 174.292 174.900 -0.078 0.000 1.487 105 G CA 0.053 45.074 45.100 -0.131 0.000 0.795 105 G HN 1.867 nan 8.290 nan 0.000 0.513 106 V N -1.275 118.563 119.914 -0.127 0.000 3.185 106 V HA 0.690 4.809 4.120 -0.001 0.000 0.305 106 V C 0.584 176.644 176.094 -0.057 0.000 1.090 106 V CA -0.936 61.324 62.300 -0.067 0.000 1.107 106 V CB 0.267 32.115 31.823 0.042 0.000 1.061 106 V HN 0.586 nan 8.190 nan 0.000 0.480 107 F N 2.147 122.131 119.950 0.056 0.000 2.623 107 F HA 0.411 4.937 4.527 -0.002 0.000 0.386 107 F C 1.739 177.553 175.800 0.023 0.000 1.068 107 F CA 1.712 59.739 58.000 0.044 0.000 1.265 107 F CB -0.521 38.505 39.000 0.044 0.000 1.026 107 F HN 1.123 nan 8.300 nan 0.000 0.568 108 G N 1.385 110.311 108.800 0.211 0.000 2.168 108 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.263 108 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.263 108 G C 1.219 176.152 174.900 0.054 0.000 0.977 108 G CA 0.711 45.878 45.100 0.112 0.000 0.659 108 G HN 0.916 nan 8.290 nan 0.000 0.533 109 S N -0.957 114.764 115.700 0.034 0.000 2.474 109 S HA 0.351 4.820 4.470 -0.001 0.000 0.235 109 S C 2.161 176.769 174.600 0.013 0.000 0.997 109 S CA 1.456 59.649 58.200 -0.011 0.000 0.949 109 S CB 0.089 63.247 63.200 -0.071 0.000 0.766 109 S HN 2.356 nan 8.310 nan 0.000 0.517 110 G N 0.999 109.819 108.800 0.033 0.000 2.183 110 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.168 110 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.168 110 G C 0.685 175.599 174.900 0.023 0.000 1.008 110 G CA 0.111 45.235 45.100 0.040 0.000 0.677 110 G HN 0.437 nan 8.290 nan 0.000 0.498 111 K N 0.010 120.433 120.400 0.039 0.000 2.015 111 K HA -0.151 4.168 4.320 -0.001 0.000 0.216 111 K C 2.487 179.103 176.600 0.026 0.000 1.052 111 K CA 2.163 58.472 56.287 0.037 0.000 0.937 111 K CB -0.461 32.092 32.500 0.088 0.000 0.719 111 K HN 0.321 nan 8.250 nan 0.000 0.446 112 T N 1.471 116.075 114.554 0.084 0.000 2.788 112 T HA -0.125 4.224 4.350 -0.001 0.000 0.268 112 T C 1.855 176.664 174.700 0.181 0.000 1.044 112 T CA 1.028 63.232 62.100 0.174 0.000 1.139 112 T CB -0.098 68.876 68.868 0.176 0.000 0.867 112 T HN 0.188 nan 8.240 nan 0.000 0.454 113 Q N 0.740 120.563 119.800 0.039 0.000 2.061 113 Q HA 0.019 4.358 4.340 -0.001 0.000 0.204 113 Q C 2.434 178.434 176.000 -0.001 0.000 0.984 113 Q CA 1.224 57.025 55.803 -0.003 0.000 0.846 113 Q CB -0.642 28.083 28.738 -0.022 0.000 0.902 113 Q HN 0.553 nan 8.270 nan 0.000 0.421 114 I N 0.235 120.738 120.570 -0.111 0.000 2.286 114 I HA -0.278 3.891 4.170 -0.001 0.000 0.248 114 I C 2.171 178.176 176.117 -0.187 0.000 1.115 114 I CA 0.789 61.918 61.300 -0.286 0.000 1.392 114 I CB -0.279 37.321 38.000 -0.666 0.000 1.065 114 I HN 0.188 nan 8.210 nan 0.000 0.418 115 M N -0.207 119.357 119.600 -0.060 0.000 2.086 115 M HA -0.197 4.282 4.480 -0.001 0.000 0.261 115 M C 2.361 178.751 176.300 0.151 0.000 1.067 115 M CA 1.977 57.281 55.300 0.006 0.000 1.116 115 M CB -1.652 30.955 32.600 0.011 0.000 1.348 115 M HN 0.233 nan 8.290 nan 0.000 0.407 116 H N -0.377 118.785 119.070 0.154 0.000 2.321 116 H HA -0.154 4.401 4.556 -0.002 0.000 0.300 116 H C 2.145 177.507 175.328 0.057 0.000 1.087 116 H CA 1.978 58.104 56.048 0.129 0.000 1.319 116 H CB -0.323 29.438 29.762 -0.002 0.000 1.379 116 H HN 0.316 nan 8.280 nan 0.000 0.501 117 Q N 0.400 120.277 119.800 0.128 0.000 2.135 117 Q HA -0.129 4.210 4.340 -0.001 0.000 0.204 117 Q C 2.227 178.248 176.000 0.035 0.000 0.981 117 Q CA 1.923 57.754 55.803 0.047 0.000 0.856 117 Q CB -0.217 28.499 28.738 -0.037 0.000 0.902 117 Q HN 0.314 nan 8.270 nan 0.000 0.425 118 S N -1.142 114.562 115.700 0.007 0.000 2.383 118 S HA -0.131 4.338 4.470 -0.001 0.000 0.227 118 S C 1.977 176.618 174.600 0.068 0.000 1.026 118 S CA 1.031 59.236 58.200 0.008 0.000 0.981 118 S CB -0.459 62.719 63.200 -0.036 0.000 0.818 118 S HN 0.551 nan 8.310 nan 0.000 0.472 119 C N 0.871 120.230 119.300 0.097 0.000 2.440 119 C HA 0.041 4.500 4.460 -0.001 0.000 0.278 119 C C 2.617 177.664 174.990 0.095 0.000 1.295 119 C CA 0.237 59.323 59.018 0.114 0.000 1.738 119 C CB -1.207 26.631 27.740 0.164 0.000 1.987 119 C HN 0.396 nan 8.230 nan 0.000 0.492 120 V N 1.778 121.751 119.914 0.098 0.000 2.323 120 V HA -0.156 3.963 4.120 -0.001 0.000 0.244 120 V C 2.118 178.279 176.094 0.112 0.000 1.041 120 V CA 1.968 64.322 62.300 0.090 0.000 1.025 120 V CB -0.704 31.176 31.823 0.096 0.000 0.656 120 V HN 0.473 nan 8.190 nan 0.000 0.451 121 N N 0.178 118.977 118.700 0.164 0.000 2.348 121 N HA -0.120 4.619 4.740 -0.001 0.000 0.185 121 N C 1.689 177.330 175.510 0.218 0.000 1.019 121 N CA 0.909 54.145 53.050 0.310 0.000 0.880 121 N CB -0.448 38.186 38.487 0.245 0.000 0.965 121 N HN 0.364 nan 8.380 nan 0.000 0.437 122 L N 0.533 121.830 121.223 0.123 0.000 2.131 122 L HA -0.128 4.211 4.340 -0.001 0.000 0.210 122 L C 1.205 178.081 176.870 0.011 0.000 1.092 122 L CA 1.280 56.166 54.840 0.078 0.000 0.759 122 L CB -0.047 42.059 42.059 0.078 0.000 0.903 122 L HN 0.178 nan 8.230 nan 0.000 0.435 123 Q N -0.561 119.241 119.800 0.003 0.000 2.444 123 Q HA 0.015 4.354 4.340 -0.001 0.000 0.206 123 Q C 0.350 176.292 176.000 -0.097 0.000 0.948 123 Q CA 0.186 55.962 55.803 -0.045 0.000 0.946 123 Q CB -0.422 28.293 28.738 -0.037 0.000 1.027 123 Q HN 0.326 nan 8.270 nan 0.000 0.513 124 N N 2.072 120.689 118.700 -0.138 0.000 2.527 124 N HA 0.086 4.825 4.740 -0.001 0.000 0.236 124 N C -1.845 173.525 175.510 -0.234 0.000 0.999 124 N CA -2.018 50.840 53.050 -0.321 0.000 0.935 124 N CB 1.323 39.314 38.487 -0.828 0.000 1.132 124 N HN -0.139 nan 8.380 nan 0.000 0.511 125 P HA -0.168 nan 4.420 nan 0.000 0.218 125 P C 0.219 177.500 177.300 -0.032 0.000 1.146 125 P CA 1.312 64.362 63.100 -0.083 0.000 0.813 125 P CB 0.460 32.122 31.700 -0.063 0.000 0.778 126 E N -1.440 118.709 120.200 -0.085 0.000 2.511 126 E HA 0.029 4.378 4.350 -0.001 0.000 0.196 126 E C 1.358 178.088 176.600 0.217 0.000 1.066 126 E CA 0.202 56.630 56.400 0.046 0.000 0.871 126 E CB -0.333 29.374 29.700 0.013 0.000 0.863 126 E HN 0.483 nan 8.360 nan 0.000 0.520 127 F N 0.226 120.098 119.950 -0.131 0.000 2.727 127 F HA 0.122 4.649 4.527 -0.001 0.000 0.302 127 F C 0.317 175.742 175.800 -0.625 0.000 1.097 127 F CA -0.539 57.253 58.000 -0.346 0.000 1.330 127 F CB 0.687 39.586 39.000 -0.168 0.000 1.084 127 F HN -0.084 nan 8.300 nan 0.000 0.578 128 L N 1.188 122.307 121.223 -0.174 0.000 2.264 128 L HA 0.273 4.612 4.340 -0.001 0.000 0.287 128 L C -0.709 176.242 176.870 0.135 0.000 1.039 128 L CA -0.239 54.574 54.840 -0.045 0.000 0.829 128 L CB 0.181 42.206 42.059 -0.057 0.000 1.211 128 L HN -0.158 nan 8.230 nan 0.000 0.427 129 F N 4.419 124.623 119.950 0.423 0.000 2.404 129 F HA 0.635 5.161 4.527 -0.002 0.000 0.345 129 F C 0.078 176.149 175.800 0.452 0.000 1.110 129 F CA -1.080 57.100 58.000 0.300 0.000 1.130 129 F CB 0.455 39.568 39.000 0.187 0.000 1.129 129 F HN 0.420 nan 8.300 nan 0.000 0.500 130 Y N -0.995 119.506 120.300 0.334 0.000 2.662 130 Y HA 0.364 4.913 4.550 -0.002 0.000 0.334 130 Y C -1.457 174.543 175.900 0.167 0.000 1.185 130 Y CA -1.794 56.459 58.100 0.255 0.000 1.074 130 Y CB 0.794 39.400 38.460 0.243 0.000 1.330 130 Y HN 0.435 nan 8.280 nan 0.000 0.458 131 D N 2.301 122.858 120.400 0.263 0.000 2.374 131 D HA 0.098 4.737 4.640 -0.001 0.000 0.240 131 D C 0.441 176.863 176.300 0.203 0.000 1.229 131 D CA 0.274 54.357 54.000 0.139 0.000 0.895 131 D CB 0.890 41.771 40.800 0.135 0.000 1.046 131 D HN 0.803 nan 8.370 nan 0.000 0.498 132 E N 2.205 122.445 120.200 0.067 0.000 2.396 132 E HA -0.220 4.129 4.350 -0.001 0.000 0.200 132 E C 0.823 177.509 176.600 0.143 0.000 1.023 132 E CA 0.625 57.117 56.400 0.154 0.000 0.857 132 E CB 0.369 30.080 29.700 0.018 0.000 0.775 132 E HN 0.439 nan 8.360 nan 0.000 0.525 133 E N -0.208 120.056 120.200 0.107 0.000 2.340 133 E HA 0.048 4.397 4.350 -0.001 0.000 0.194 133 E C 1.365 178.021 176.600 0.093 0.000 0.996 133 E CA 0.734 57.184 56.400 0.083 0.000 0.869 133 E CB 0.283 30.018 29.700 0.059 0.000 0.835 133 E HN 0.205 nan 8.360 nan 0.000 0.493 134 A N -0.577 122.316 122.820 0.123 0.000 2.229 134 A HA 0.318 4.637 4.320 -0.001 0.000 0.211 134 A C 0.088 177.747 177.584 0.126 0.000 1.193 134 A CA -0.016 52.090 52.037 0.114 0.000 0.879 134 A CB 0.872 19.942 19.000 0.116 0.000 0.911 134 A HN 0.025 nan 8.150 nan 0.000 0.492 135 V N 1.892 121.911 119.914 0.175 0.000 2.482 135 V HA 0.376 4.496 4.120 -0.001 0.000 0.295 135 V C 0.166 176.321 176.094 0.101 0.000 1.026 135 V CA -0.472 61.893 62.300 0.109 0.000 0.856 135 V CB 1.349 33.219 31.823 0.079 0.000 1.001 135 V HN 0.479 nan 8.190 nan 0.000 0.424 136 S N 4.122 119.834 115.700 0.021 0.000 2.603 136 S HA 0.335 4.804 4.470 -0.001 0.000 0.268 136 S C 0.964 175.539 174.600 -0.042 0.000 1.317 136 S CA -0.473 57.744 58.200 0.027 0.000 1.012 136 S CB 1.180 64.384 63.200 0.007 0.000 0.926 136 S HN 0.661 nan 8.310 nan 0.000 0.539 137 K N 1.453 121.862 120.400 0.016 0.000 2.063 137 K HA -0.068 4.251 4.320 -0.001 0.000 0.208 137 K C 2.333 178.878 176.600 -0.091 0.000 1.048 137 K CA 1.398 57.675 56.287 -0.016 0.000 0.928 137 K CB -1.009 31.508 32.500 0.029 0.000 0.713 137 K HN 0.833 nan 8.250 nan 0.000 0.442 138 G N 1.349 110.111 108.800 -0.063 0.000 2.442 138 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.219 138 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.219 138 G C 1.332 176.168 174.900 -0.106 0.000 1.141 138 G CA 0.942 45.999 45.100 -0.071 0.000 0.763 138 G HN 0.413 nan 8.290 nan 0.000 0.554 139 E N 0.125 120.247 120.200 -0.130 0.000 2.153 139 E HA -0.094 4.256 4.350 -0.001 0.000 0.194 139 E C 2.094 178.542 176.600 -0.252 0.000 0.988 139 E CA 1.290 57.597 56.400 -0.154 0.000 0.811 139 E CB 0.002 29.617 29.700 -0.141 0.000 0.746 139 E HN 0.428 nan 8.360 nan 0.000 0.466 140 V N -2.015 117.685 119.914 -0.358 0.000 3.271 140 V HA 0.517 4.636 4.120 -0.001 0.000 0.327 140 V C 0.355 176.270 176.094 -0.298 0.000 1.389 140 V CA -0.103 61.916 62.300 -0.468 0.000 1.156 140 V CB 0.129 31.488 31.823 -0.774 0.000 1.103 140 V HN 0.196 nan 8.190 nan 0.000 0.453 141 A N 0.105 122.808 122.820 -0.194 0.000 2.327 141 A HA 0.570 4.890 4.320 -0.001 0.000 0.283 141 A C 0.736 178.255 177.584 -0.107 0.000 1.127 141 A CA -0.133 51.827 52.037 -0.128 0.000 0.810 141 A CB 0.206 19.152 19.000 -0.090 0.000 1.066 141 A HN 0.654 nan 8.150 nan 0.000 0.492 142 Q N -0.256 119.490 119.800 -0.089 0.000 2.439 142 Q HA -0.135 4.204 4.340 -0.001 0.000 0.325 142 Q C -2.171 173.788 176.000 -0.068 0.000 1.372 142 Q CA 0.573 56.334 55.803 -0.069 0.000 0.909 142 Q CB -1.623 27.084 28.738 -0.051 0.000 1.167 142 Q HN 0.729 nan 8.270 nan 0.000 0.418 143 P HA 0.085 nan 4.420 nan 0.000 0.271 143 P C -0.356 176.928 177.300 -0.027 0.000 1.218 143 P CA 0.444 63.496 63.100 -0.081 0.000 0.780 143 P CB 0.894 32.510 31.700 -0.140 0.000 0.901 144 K N 0.966 121.379 120.400 0.021 0.000 2.395 144 K HA 0.770 5.089 4.320 -0.001 0.000 0.247 144 K C -0.795 175.868 176.600 0.105 0.000 0.973 144 K CA -0.954 55.371 56.287 0.062 0.000 0.828 144 K CB 2.568 35.156 32.500 0.147 0.000 1.272 144 K HN 0.485 nan 8.250 nan 0.000 0.439 145 A N 1.141 124.028 122.820 0.112 0.000 2.374 145 A HA 0.691 5.011 4.320 -0.001 0.000 0.317 145 A C -1.124 176.570 177.584 0.185 0.000 1.094 145 A CA -0.673 51.442 52.037 0.130 0.000 0.765 145 A CB 1.364 20.426 19.000 0.104 0.000 1.268 145 A HN 0.344 nan 8.150 nan 0.000 0.438 146 V N 1.640 121.640 119.914 0.144 0.000 2.448 146 V HA 0.350 4.469 4.120 -0.001 0.000 0.295 146 V C -1.301 174.846 176.094 0.090 0.000 1.025 146 V CA -0.282 62.095 62.300 0.128 0.000 0.859 146 V CB 1.295 33.154 31.823 0.060 0.000 0.988 146 V HN 0.804 nan 8.190 nan 0.000 0.431 147 Y N 5.514 125.763 120.300 -0.085 0.000 2.376 147 Y HA 0.583 5.132 4.550 -0.002 0.000 0.326 147 Y C -0.093 175.709 175.900 -0.163 0.000 0.970 147 Y CA -0.718 57.309 58.100 -0.120 0.000 1.248 147 Y CB 1.243 39.580 38.460 -0.205 0.000 1.117 147 Y HN 0.541 nan 8.280 nan 0.000 0.476 148 I N 5.652 126.230 120.570 0.013 0.000 2.287 148 I HA 0.105 4.274 4.170 -0.001 0.000 0.290 148 I C -0.610 175.567 176.117 0.101 0.000 1.069 148 I CA -0.213 61.092 61.300 0.009 0.000 1.237 148 I CB 0.504 38.527 38.000 0.038 0.000 1.418 148 I HN 0.589 nan 8.210 nan 0.000 0.481 149 D N 4.336 124.836 120.400 0.167 0.000 2.359 149 D HA 0.118 4.758 4.640 -0.001 0.000 0.230 149 D C 0.702 177.037 176.300 0.058 0.000 1.118 149 D CA 0.008 54.142 54.000 0.224 0.000 0.844 149 D CB 1.457 42.396 40.800 0.232 0.000 1.059 149 D HN 0.375 nan 8.370 nan 0.000 0.493 150 T N 2.435 117.034 114.554 0.075 0.000 3.037 150 T HA 0.023 4.373 4.350 -0.001 0.000 0.251 150 T C 1.120 175.827 174.700 0.012 0.000 1.079 150 T CA 0.401 62.514 62.100 0.021 0.000 1.067 150 T CB 0.224 69.127 68.868 0.059 0.000 0.948 150 T HN 0.325 nan 8.240 nan 0.000 0.496 151 E N 0.419 120.658 120.200 0.065 0.000 2.276 151 E HA 0.221 4.570 4.350 -0.001 0.000 0.193 151 E C 1.517 178.150 176.600 0.055 0.000 0.983 151 E CA 0.670 57.115 56.400 0.076 0.000 0.861 151 E CB 0.119 29.892 29.700 0.122 0.000 0.817 151 E HN 0.489 nan 8.360 nan 0.000 0.485 152 G N 1.956 110.785 108.800 0.049 0.000 2.142 152 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.225 152 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.225 152 G C 0.707 175.659 174.900 0.086 0.000 1.015 152 G CA 0.733 45.857 45.100 0.040 0.000 0.716 152 G HN 0.291 nan 8.290 nan 0.000 0.508 153 T N -2.147 112.487 114.554 0.133 0.000 3.215 153 T HA 0.511 4.860 4.350 -0.001 0.000 0.271 153 T C 0.477 175.272 174.700 0.158 0.000 1.012 153 T CA -0.340 61.834 62.100 0.124 0.000 0.899 153 T CB 0.203 69.146 68.868 0.125 0.000 1.089 153 T HN 0.725 nan 8.240 nan 0.000 0.552 154 F N 3.397 123.362 119.950 0.025 0.000 2.495 154 F HA 0.512 5.038 4.527 -0.002 0.000 0.365 154 F C 0.138 175.966 175.800 0.048 0.000 1.090 154 F CA -0.933 57.031 58.000 -0.060 0.000 1.235 154 F CB 0.514 39.284 39.000 -0.385 0.000 1.119 154 F HN -0.095 nan 8.300 nan 0.000 0.562 155 R N 8.089 128.203 120.500 -0.643 0.000 2.467 155 R HA 0.214 4.553 4.340 -0.001 0.000 0.299 155 R C -2.085 173.868 176.300 -0.578 0.000 1.120 155 R CA -1.872 53.942 56.100 -0.477 0.000 0.940 155 R CB 1.112 31.205 30.300 -0.345 0.000 1.161 155 R HN 0.411 nan 8.270 nan 0.000 0.506 156 P HA -0.166 nan 4.420 nan 0.000 0.218 156 P C 0.292 177.524 177.300 -0.113 0.000 1.148 156 P CA 1.263 64.273 63.100 -0.151 0.000 0.822 156 P CB 0.618 32.352 31.700 0.056 0.000 0.784 157 E N 0.077 120.207 120.200 -0.115 0.000 2.077 157 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 157 E C 2.292 178.836 176.600 -0.094 0.000 0.989 157 E CA 1.067 57.416 56.400 -0.085 0.000 0.800 157 E CB -0.672 28.981 29.700 -0.077 0.000 0.746 157 E HN 0.042 nan 8.360 nan 0.000 0.452 158 R N 0.709 121.118 120.500 -0.152 0.000 2.120 158 R HA -0.065 4.274 4.340 -0.001 0.000 0.234 158 R C 1.892 178.151 176.300 -0.070 0.000 1.123 158 R CA 1.031 57.041 56.100 -0.150 0.000 0.975 158 R CB -0.387 29.721 30.300 -0.321 0.000 0.866 158 R HN 0.167 nan 8.270 nan 0.000 0.446 159 I N 0.043 120.579 120.570 -0.057 0.000 2.202 159 I HA -0.245 3.924 4.170 -0.001 0.000 0.242 159 I C 1.961 178.078 176.117 -0.000 0.000 1.091 159 I CA 1.270 62.574 61.300 0.006 0.000 1.368 159 I CB -0.832 37.177 38.000 0.014 0.000 1.058 159 I HN 0.197 nan 8.210 nan 0.000 0.410 160 M N 0.004 119.590 119.600 -0.022 0.000 2.080 160 M HA -0.244 4.235 4.480 -0.001 0.000 0.260 160 M C 2.257 178.535 176.300 -0.038 0.000 1.068 160 M CA 1.647 56.930 55.300 -0.029 0.000 1.109 160 M CB -1.374 31.203 32.600 -0.037 0.000 1.342 160 M HN 0.355 nan 8.290 nan 0.000 0.405 161 Q N 0.139 119.924 119.800 -0.026 0.000 2.020 161 Q HA -0.149 4.190 4.340 -0.001 0.000 0.202 161 Q C 2.104 178.146 176.000 0.069 0.000 0.982 161 Q CA 1.616 57.419 55.803 -0.000 0.000 0.838 161 Q CB -0.038 28.724 28.738 0.039 0.000 0.899 161 Q HN 0.455 nan 8.270 nan 0.000 0.423 162 M N -0.084 119.564 119.600 0.079 0.000 2.149 162 M HA -0.200 4.279 4.480 -0.001 0.000 0.261 162 M C 2.263 178.618 176.300 0.092 0.000 1.064 162 M CA 1.471 56.837 55.300 0.110 0.000 1.102 162 M CB -0.303 32.343 32.600 0.076 0.000 1.369 162 M HN 0.373 nan 8.290 nan 0.000 0.408 163 A N 1.195 124.038 122.820 0.039 0.000 1.855 163 A HA -0.203 4.116 4.320 -0.001 0.000 0.215 163 A C 1.978 179.551 177.584 -0.018 0.000 1.191 163 A CA 1.850 53.897 52.037 0.016 0.000 0.613 163 A CB -0.860 18.138 19.000 -0.004 0.000 0.829 163 A HN 0.672 nan 8.150 nan 0.000 0.442 164 E N -0.865 119.284 120.200 -0.086 0.000 2.085 164 E HA -0.289 4.060 4.350 -0.001 0.000 0.194 164 E C 1.638 178.147 176.600 -0.151 0.000 0.994 164 E CA 1.508 57.813 56.400 -0.157 0.000 0.801 164 E CB -0.795 28.746 29.700 -0.265 0.000 0.743 164 E HN 0.702 nan 8.360 nan 0.000 0.453 165 H N 0.243 119.320 119.070 0.011 0.000 2.543 165 H HA 0.108 4.663 4.556 -0.001 0.000 0.286 165 H C 1.609 176.958 175.328 0.035 0.000 1.037 165 H CA 1.244 57.304 56.048 0.020 0.000 1.250 165 H CB 0.182 29.956 29.762 0.021 0.000 1.373 165 H HN 0.433 nan 8.280 nan 0.000 0.580 166 A N -0.418 122.476 122.820 0.122 0.000 2.303 166 A HA 0.374 4.693 4.320 -0.001 0.000 0.217 166 A C 1.854 179.455 177.584 0.029 0.000 1.205 166 A CA 0.668 52.769 52.037 0.105 0.000 0.875 166 A CB 0.118 19.195 19.000 0.128 0.000 0.910 166 A HN 0.382 nan 8.150 nan 0.000 0.501 167 G N -0.367 108.435 108.800 0.004 0.000 2.160 167 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.244 167 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.244 167 G C -0.044 174.827 174.900 -0.049 0.000 1.022 167 G CA 0.489 45.573 45.100 -0.026 0.000 0.741 167 G HN 0.483 nan 8.290 nan 0.000 0.508 168 I N -0.079 120.464 120.570 -0.046 0.000 2.493 168 I HA 0.318 4.487 4.170 -0.001 0.000 0.298 168 I C -0.004 176.085 176.117 -0.046 0.000 0.998 168 I CA -1.000 60.266 61.300 -0.056 0.000 1.137 168 I CB 1.703 39.673 38.000 -0.050 0.000 1.310 168 I HN 0.080 nan 8.210 nan 0.000 0.445 169 D N 3.884 124.255 120.400 -0.048 0.000 2.358 169 D HA 0.140 4.779 4.640 -0.001 0.000 0.258 169 D C 1.246 177.524 176.300 -0.038 0.000 1.223 169 D CA 0.304 54.277 54.000 -0.044 0.000 0.886 169 D CB 1.470 42.243 40.800 -0.044 0.000 1.120 169 D HN 0.661 nan 8.370 nan 0.000 0.482 170 G N 3.226 112.004 108.800 -0.036 0.000 2.491 170 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.218 170 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.218 170 G C 1.325 176.210 174.900 -0.024 0.000 1.180 170 G CA 0.918 46.002 45.100 -0.026 0.000 0.774 170 G HN 0.551 nan 8.290 nan 0.000 0.562 171 Q N 0.306 120.087 119.800 -0.031 0.000 2.152 171 Q HA -0.098 4.241 4.340 -0.001 0.000 0.206 171 Q C 2.594 178.568 176.000 -0.043 0.000 0.985 171 Q CA 2.226 58.008 55.803 -0.034 0.000 0.863 171 Q CB -0.901 27.816 28.738 -0.035 0.000 0.904 171 Q HN 0.432 nan 8.270 nan 0.000 0.422 172 T N -0.518 114.009 114.554 -0.044 0.000 2.788 172 T HA -0.103 4.246 4.350 -0.001 0.000 0.268 172 T C 1.744 176.411 174.700 -0.055 0.000 1.044 172 T CA 1.333 63.401 62.100 -0.053 0.000 1.139 172 T CB -0.279 68.559 68.868 -0.051 0.000 0.867 172 T HN 0.125 nan 8.240 nan 0.000 0.454 173 V N 1.261 121.153 119.914 -0.036 0.000 2.295 173 V HA -0.111 4.009 4.120 -0.001 0.000 0.246 173 V C 2.424 178.497 176.094 -0.035 0.000 1.049 173 V CA 1.275 63.562 62.300 -0.022 0.000 1.024 173 V CB -0.697 31.132 31.823 0.010 0.000 0.648 173 V HN 0.307 nan 8.190 nan 0.000 0.447 174 L N 0.225 121.432 121.223 -0.027 0.000 2.046 174 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 174 L C 2.146 178.942 176.870 -0.123 0.000 1.077 174 L CA 1.891 56.706 54.840 -0.041 0.000 0.747 174 L CB -1.122 40.927 42.059 -0.017 0.000 0.896 174 L HN 0.312 nan 8.230 nan 0.000 0.432 175 D N -0.531 119.797 120.400 -0.120 0.000 2.263 175 D HA -0.130 4.509 4.640 -0.001 0.000 0.208 175 D C 1.009 177.160 176.300 -0.248 0.000 0.971 175 D CA 0.976 54.877 54.000 -0.164 0.000 0.867 175 D CB -0.253 40.479 40.800 -0.114 0.000 0.929 175 D HN 0.427 nan 8.370 nan 0.000 0.492 176 N N -1.086 117.485 118.700 -0.215 0.000 2.328 176 N HA 0.110 4.849 4.740 -0.001 0.000 0.247 176 N C -1.027 174.331 175.510 -0.254 0.000 1.165 176 N CA 0.003 52.907 53.050 -0.242 0.000 0.873 176 N CB 1.186 39.598 38.487 -0.124 0.000 1.125 176 N HN -0.190 nan 8.380 nan 0.000 0.513 177 T N 0.338 114.697 114.554 -0.325 0.000 2.881 177 T HA 0.366 4.715 4.350 -0.001 0.000 0.291 177 T C -0.829 173.658 174.700 -0.355 0.000 0.990 177 T CA -0.472 61.496 62.100 -0.221 0.000 0.976 177 T CB 0.705 69.519 68.868 -0.090 0.000 0.970 177 T HN -0.046 nan 8.240 nan 0.000 0.438 178 F N 2.329 122.209 119.950 -0.117 0.000 2.411 178 F HA 0.524 5.050 4.527 -0.001 0.000 0.355 178 F C 0.320 175.980 175.800 -0.233 0.000 1.117 178 F CA -0.814 57.091 58.000 -0.158 0.000 1.139 178 F CB 0.994 39.925 39.000 -0.115 0.000 1.120 178 F HN 0.180 nan 8.300 nan 0.000 0.493 179 V N 3.137 122.937 119.914 -0.190 0.000 2.513 179 V HA 0.811 4.930 4.120 -0.001 0.000 0.299 179 V C -0.260 175.644 176.094 -0.317 0.000 1.035 179 V CA -0.859 61.219 62.300 -0.371 0.000 0.889 179 V CB 1.545 32.896 31.823 -0.787 0.000 0.988 179 V HN 0.842 nan 8.190 nan 0.000 0.440 180 A N 4.115 126.700 122.820 -0.392 0.000 2.357 180 A HA 0.787 5.107 4.320 -0.001 0.000 0.295 180 A C -0.547 176.716 177.584 -0.534 0.000 1.121 180 A CA -0.795 50.824 52.037 -0.697 0.000 0.742 180 A CB 1.147 19.294 19.000 -1.421 0.000 1.181 180 A HN 0.719 nan 8.150 nan 0.000 0.454 181 R N 2.257 122.563 120.500 -0.322 0.000 2.210 181 R HA 0.600 4.939 4.340 -0.001 0.000 0.338 181 R C -0.108 176.148 176.300 -0.074 0.000 1.062 181 R CA 0.339 56.319 56.100 -0.200 0.000 0.902 181 R CB 0.262 30.465 30.300 -0.161 0.000 1.050 181 R HN 0.877 nan 8.270 nan 0.000 0.461 182 A N 4.457 127.242 122.820 -0.058 0.000 2.305 182 A HA 0.397 4.717 4.320 -0.001 0.000 0.322 182 A C -0.744 176.748 177.584 -0.153 0.000 1.187 182 A CA -0.544 51.573 52.037 0.133 0.000 0.825 182 A CB 0.453 19.591 19.000 0.230 0.000 1.164 182 A HN 0.896 nan 8.150 nan 0.000 0.498 183 Y N 1.247 121.605 120.300 0.096 0.000 2.444 183 Y HA 0.159 4.708 4.550 -0.001 0.000 0.249 183 Y C 0.984 176.879 175.900 -0.008 0.000 1.134 183 Y CA 0.375 58.500 58.100 0.043 0.000 1.261 183 Y CB 0.402 38.883 38.460 0.034 0.000 1.143 183 Y HN 0.860 nan 8.280 nan 0.000 0.523 184 N N -2.265 116.482 118.700 0.079 0.000 3.020 184 N HA 0.074 4.813 4.740 -0.001 0.000 0.248 184 N C 0.309 175.729 175.510 -0.151 0.000 1.480 184 N CA 0.167 53.190 53.050 -0.046 0.000 0.874 184 N CB 1.123 39.581 38.487 -0.049 0.000 1.433 184 N HN -0.082 nan 8.380 nan 0.000 0.530 185 S N -0.544 114.962 115.700 -0.324 0.000 2.419 185 S HA -0.162 4.307 4.470 -0.001 0.000 0.233 185 S C 0.832 175.242 174.600 -0.316 0.000 1.016 185 S CA 1.289 59.151 58.200 -0.564 0.000 0.974 185 S CB -0.408 62.065 63.200 -1.212 0.000 0.786 185 S HN 0.523 nan 8.310 nan 0.000 0.492 186 D N 1.816 122.099 120.400 -0.195 0.000 2.097 186 D HA -0.042 4.597 4.640 -0.001 0.000 0.195 186 D C 2.046 178.260 176.300 -0.142 0.000 0.989 186 D CA 1.465 55.389 54.000 -0.126 0.000 0.827 186 D CB -0.316 40.429 40.800 -0.093 0.000 0.966 186 D HN 0.461 nan 8.370 nan 0.000 0.456 187 M N 0.427 119.945 119.600 -0.137 0.000 2.132 187 M HA -0.165 4.314 4.480 -0.001 0.000 0.263 187 M C 2.382 178.622 176.300 -0.100 0.000 1.065 187 M CA 1.113 56.280 55.300 -0.222 0.000 1.122 187 M CB -0.295 32.267 32.600 -0.062 0.000 1.365 187 M HN -0.018 nan 8.290 nan 0.000 0.411 188 Q N 0.813 120.621 119.800 0.012 0.000 2.061 188 Q HA -0.217 4.122 4.340 -0.001 0.000 0.204 188 Q C 1.972 178.006 176.000 0.056 0.000 0.984 188 Q CA 1.815 57.672 55.803 0.090 0.000 0.846 188 Q CB -0.047 28.667 28.738 -0.040 0.000 0.902 188 Q HN 0.524 nan 8.270 nan 0.000 0.421 189 M N -0.266 119.274 119.600 -0.099 0.000 2.156 189 M HA -0.139 4.340 4.480 -0.001 0.000 0.264 189 M C 2.166 178.507 176.300 0.067 0.000 1.067 189 M CA 0.764 56.047 55.300 -0.029 0.000 1.131 189 M CB -0.172 32.400 32.600 -0.047 0.000 1.368 189 M HN 0.289 nan 8.290 nan 0.000 0.416 190 L N 0.084 121.281 121.223 -0.042 0.000 2.017 190 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 190 L C 2.013 178.870 176.870 -0.021 0.000 1.073 190 L CA 1.936 56.725 54.840 -0.084 0.000 0.745 190 L CB -0.788 41.137 42.059 -0.223 0.000 0.894 190 L HN 0.164 nan 8.230 nan 0.000 0.432 191 F N -0.416 119.554 119.950 0.033 0.000 2.120 191 F HA -0.304 4.223 4.527 -0.001 0.000 0.300 191 F C 2.464 178.287 175.800 0.039 0.000 1.095 191 F CA 1.019 59.036 58.000 0.027 0.000 1.249 191 F CB -0.559 38.459 39.000 0.031 0.000 0.995 191 F HN 0.249 nan 8.300 nan 0.000 0.480 192 A N 0.068 123.058 122.820 0.284 0.000 1.930 192 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 192 A C 1.953 179.623 177.584 0.145 0.000 1.175 192 A CA 1.700 53.866 52.037 0.214 0.000 0.627 192 A CB -0.669 18.509 19.000 0.296 0.000 0.815 192 A HN 0.449 nan 8.150 nan 0.000 0.443 193 E N -0.133 120.146 120.200 0.132 0.000 2.204 193 E HA -0.114 4.236 4.350 -0.001 0.000 0.194 193 E C 1.453 178.083 176.600 0.050 0.000 0.989 193 E CA 0.935 57.386 56.400 0.086 0.000 0.824 193 E CB -0.096 29.645 29.700 0.069 0.000 0.756 193 E HN 0.538 nan 8.360 nan 0.000 0.477 194 K N 0.489 120.921 120.400 0.054 0.000 2.487 194 K HA 0.094 4.413 4.320 -0.001 0.000 0.192 194 K C 1.669 178.251 176.600 -0.030 0.000 1.027 194 K CA 0.078 56.376 56.287 0.017 0.000 1.054 194 K CB 0.226 32.754 32.500 0.046 0.000 0.824 194 K HN 0.155 nan 8.250 nan 0.000 0.510 195 I N 1.071 121.629 120.570 -0.021 0.000 2.394 195 I HA -0.243 3.926 4.170 -0.001 0.000 0.251 195 I C 2.042 178.042 176.117 -0.195 0.000 1.136 195 I CA 1.230 62.469 61.300 -0.100 0.000 1.425 195 I CB -0.153 37.821 38.000 -0.045 0.000 1.079 195 I HN 0.249 nan 8.210 nan 0.000 0.425 196 E N 0.925 121.040 120.200 -0.143 0.000 2.118 196 E HA -0.251 4.098 4.350 -0.001 0.000 0.195 196 E C 1.634 178.100 176.600 -0.223 0.000 0.992 196 E CA 1.408 57.677 56.400 -0.219 0.000 0.804 196 E CB 0.002 29.680 29.700 -0.037 0.000 0.741 196 E HN 0.477 nan 8.360 nan 0.000 0.458 197 D N 0.497 120.804 120.400 -0.156 0.000 2.117 197 D HA -0.155 4.484 4.640 -0.001 0.000 0.197 197 D C 2.101 178.286 176.300 -0.192 0.000 0.987 197 D CA 0.782 54.696 54.000 -0.143 0.000 0.829 197 D CB -0.253 40.486 40.800 -0.101 0.000 0.961 197 D HN 0.208 nan 8.370 nan 0.000 0.460 198 L N 0.561 121.628 121.223 -0.260 0.000 2.079 198 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 198 L C 2.552 179.253 176.870 -0.282 0.000 1.081 198 L CA 0.739 55.368 54.840 -0.351 0.000 0.752 198 L CB -0.301 41.421 42.059 -0.562 0.000 0.896 198 L HN 0.034 nan 8.230 nan 0.000 0.433 199 I N -0.052 120.330 120.570 -0.312 0.000 2.252 199 I HA -0.294 3.875 4.170 -0.001 0.000 0.245 199 I C 2.727 178.714 176.117 -0.217 0.000 1.102 199 I CA 1.340 62.451 61.300 -0.315 0.000 1.385 199 I CB -0.344 37.307 38.000 -0.582 0.000 1.064 199 I HN 0.431 nan 8.210 nan 0.000 0.414 200 Q N 1.236 120.920 119.800 -0.194 0.000 2.291 200 Q HA -0.183 4.156 4.340 -0.001 0.000 0.205 200 Q C 1.360 177.305 176.000 -0.092 0.000 0.970 200 Q CA 1.350 57.082 55.803 -0.118 0.000 0.876 200 Q CB -0.332 28.350 28.738 -0.093 0.000 0.935 200 Q HN 0.521 nan 8.270 nan 0.000 0.455 201 E N 0.058 120.195 120.200 -0.105 0.000 2.502 201 E HA 0.085 4.434 4.350 -0.001 0.000 0.194 201 E C 0.490 177.057 176.600 -0.055 0.000 1.062 201 E CA 0.269 56.624 56.400 -0.074 0.000 0.867 201 E CB 0.330 29.980 29.700 -0.083 0.000 0.888 201 E HN 0.672 nan 8.360 nan 0.000 0.510 202 G N 1.586 110.347 108.800 -0.065 0.000 2.163 202 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.213 202 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.213 202 G C -0.138 174.744 174.900 -0.031 0.000 0.991 202 G CA -0.568 44.506 45.100 -0.043 0.000 0.653 202 G HN 0.136 nan 8.290 nan 0.000 0.518 203 N N 1.038 119.712 118.700 -0.044 0.000 2.422 203 N HA 0.232 4.971 4.740 -0.001 0.000 0.264 203 N C -0.249 175.242 175.510 -0.031 0.000 1.063 203 N CA -0.399 52.653 53.050 0.004 0.000 0.959 203 N CB 1.073 39.576 38.487 0.027 0.000 1.087 203 N HN 0.214 nan 8.380 nan 0.000 0.483 204 N N 3.467 122.164 118.700 -0.006 0.000 2.971 204 N HA 0.029 4.768 4.740 -0.001 0.000 0.294 204 N C -0.474 175.037 175.510 0.002 0.000 1.210 204 N CA -0.258 52.778 53.050 -0.023 0.000 1.157 204 N CB -0.268 38.195 38.487 -0.039 0.000 1.450 204 N HN 0.393 nan 8.380 nan 0.000 0.527 205 I N 2.251 122.813 120.570 -0.013 0.000 2.578 205 I HA -0.020 4.149 4.170 -0.001 0.000 0.286 205 I C 1.278 177.443 176.117 0.081 0.000 1.126 205 I CA 0.428 61.743 61.300 0.025 0.000 1.380 205 I CB 0.576 38.544 38.000 -0.053 0.000 1.408 205 I HN 0.310 nan 8.210 nan 0.000 0.532 206 K N 4.831 125.307 120.400 0.126 0.000 2.402 206 K HA 0.292 4.611 4.320 -0.001 0.000 0.203 206 K C -0.341 176.450 176.600 0.318 0.000 1.077 206 K CA -0.120 56.318 56.287 0.250 0.000 1.051 206 K CB 0.915 33.506 32.500 0.152 0.000 0.907 206 K HN 0.420 nan 8.250 nan 0.000 0.554 207 L N 0.486 121.825 121.223 0.194 0.000 2.436 207 L HA 0.458 4.797 4.340 -0.001 0.000 0.268 207 L C -1.608 175.316 176.870 0.091 0.000 0.974 207 L CA -0.755 54.175 54.840 0.148 0.000 0.826 207 L CB 2.256 44.401 42.059 0.144 0.000 1.291 207 L HN -0.270 nan 8.230 nan 0.000 0.406 208 V N 5.380 125.326 119.914 0.053 0.000 2.525 208 V HA 0.615 4.734 4.120 -0.001 0.000 0.299 208 V C -0.720 175.355 176.094 -0.031 0.000 1.034 208 V CA -0.635 61.678 62.300 0.022 0.000 0.863 208 V CB 2.012 33.856 31.823 0.034 0.000 0.999 208 V HN 0.537 nan 8.190 nan 0.000 0.423 209 V N 5.895 125.746 119.914 -0.106 0.000 2.555 209 V HA 0.559 4.678 4.120 -0.001 0.000 0.302 209 V C -0.504 175.445 176.094 -0.241 0.000 1.038 209 V CA -0.511 61.645 62.300 -0.241 0.000 0.887 209 V CB 2.070 33.568 31.823 -0.542 0.000 0.991 209 V HN 0.626 nan 8.190 nan 0.000 0.434 210 I N 3.846 124.329 120.570 -0.145 0.000 2.466 210 I HA 0.425 4.594 4.170 -0.001 0.000 0.279 210 I C -0.923 175.173 176.117 -0.035 0.000 1.033 210 I CA -0.230 61.046 61.300 -0.040 0.000 1.123 210 I CB 1.395 39.446 38.000 0.085 0.000 1.237 210 I HN 0.636 nan 8.210 nan 0.000 0.460 211 D N 4.280 124.645 120.400 -0.058 0.000 2.421 211 D HA 0.294 4.933 4.640 -0.001 0.000 0.254 211 D C -0.580 175.785 176.300 0.108 0.000 1.238 211 D CA 0.033 54.052 54.000 0.031 0.000 0.919 211 D CB 1.502 42.309 40.800 0.011 0.000 1.152 211 D HN 0.394 nan 8.370 nan 0.000 0.552 212 S N 2.890 118.658 115.700 0.113 0.000 2.651 212 S HA 0.324 4.793 4.470 -0.001 0.000 0.291 212 S C 0.817 175.501 174.600 0.140 0.000 1.141 212 S CA -0.744 57.527 58.200 0.117 0.000 1.027 212 S CB 1.160 64.432 63.200 0.121 0.000 1.043 212 S HN 0.474 nan 8.310 nan 0.000 0.530 213 L N 3.665 124.975 121.223 0.144 0.000 2.179 213 L HA 0.150 4.489 4.340 -0.001 0.000 0.208 213 L C 2.144 179.141 176.870 0.212 0.000 1.096 213 L CA 2.522 57.468 54.840 0.177 0.000 0.779 213 L CB -0.675 41.447 42.059 0.104 0.000 0.922 213 L HN 0.961 nan 8.230 nan 0.000 0.443 214 T N -6.019 108.629 114.554 0.157 0.000 2.971 214 T HA 0.131 4.481 4.350 -0.001 0.000 0.252 214 T C 1.826 176.666 174.700 0.234 0.000 1.022 214 T CA 0.529 62.745 62.100 0.194 0.000 0.980 214 T CB -0.168 68.735 68.868 0.059 0.000 1.044 214 T HN 0.161 nan 8.240 nan 0.000 0.501 215 S N 2.676 118.477 115.700 0.169 0.000 2.378 215 S HA -0.223 4.247 4.470 -0.001 0.000 0.229 215 S C 2.492 177.161 174.600 0.116 0.000 1.052 215 S CA 2.428 60.710 58.200 0.136 0.000 1.084 215 S CB -1.080 62.189 63.200 0.116 0.000 0.950 215 S HN 0.921 nan 8.310 nan 0.000 0.440 216 T N 0.186 114.781 114.554 0.068 0.000 2.708 216 T HA -0.084 4.265 4.350 -0.001 0.000 0.266 216 T C 1.551 176.212 174.700 -0.066 0.000 1.037 216 T CA 1.338 63.402 62.100 -0.061 0.000 1.146 216 T CB -0.894 67.843 68.868 -0.218 0.000 0.865 216 T HN 0.330 nan 8.240 nan 0.000 0.435 217 F N 1.916 121.931 119.950 0.109 0.000 2.134 217 F HA 0.115 4.641 4.527 -0.002 0.000 0.299 217 F C 2.987 178.924 175.800 0.228 0.000 1.097 217 F CA 1.141 59.271 58.000 0.217 0.000 1.264 217 F CB -0.316 38.770 39.000 0.143 0.000 1.001 217 F HN 0.028 nan 8.300 nan 0.000 0.479 218 R N -0.033 120.656 120.500 0.314 0.000 2.092 218 R HA -0.151 4.188 4.340 -0.001 0.000 0.231 218 R C 2.120 178.507 176.300 0.146 0.000 1.119 218 R CA 1.301 57.531 56.100 0.217 0.000 0.970 218 R CB -0.638 29.762 30.300 0.167 0.000 0.864 218 R HN 0.341 nan 8.270 nan 0.000 0.440 219 N N 1.252 120.011 118.700 0.098 0.000 2.270 219 N HA -0.168 4.571 4.740 -0.001 0.000 0.181 219 N C 1.028 176.518 175.510 -0.034 0.000 1.016 219 N CA 1.207 54.279 53.050 0.037 0.000 0.870 219 N CB 0.266 38.770 38.487 0.027 0.000 0.979 219 N HN 0.345 nan 8.380 nan 0.000 0.431 220 E N -1.130 119.005 120.200 -0.108 0.000 2.190 220 E HA -0.055 4.295 4.350 -0.001 0.000 0.191 220 E C 0.217 176.511 176.600 -0.510 0.000 0.978 220 E CA 0.587 56.779 56.400 -0.348 0.000 0.839 220 E CB 0.131 29.507 29.700 -0.540 0.000 0.787 220 E HN 0.421 nan 8.360 nan 0.000 0.473 221 Y N 0.861 121.199 120.300 0.063 0.000 2.756 221 Y HA 0.068 4.618 4.550 -0.002 0.000 0.300 221 Y C 1.861 177.799 175.900 0.064 0.000 1.113 221 Y CA 0.030 58.172 58.100 0.071 0.000 1.291 221 Y CB -0.394 38.129 38.460 0.104 0.000 1.175 221 Y HN 0.075 nan 8.280 nan 0.000 0.534 222 T N -2.342 112.274 114.554 0.102 0.000 2.565 222 T HA -0.251 4.098 4.350 -0.001 0.000 0.265 222 T C 1.653 176.410 174.700 0.094 0.000 1.082 222 T CA 1.136 63.289 62.100 0.089 0.000 1.173 222 T CB -1.071 67.826 68.868 0.048 0.000 0.864 222 T HN 0.480 nan 8.240 nan 0.000 0.425 223 G N 1.857 110.705 108.800 0.079 0.000 2.151 223 G HA2 0.139 4.098 3.960 -0.001 0.000 0.269 223 G HA3 0.139 4.098 3.960 -0.001 0.000 0.269 223 G C 0.532 175.489 174.900 0.096 0.000 1.069 223 G CA -0.529 44.616 45.100 0.075 0.000 1.080 223 G HN 0.601 nan 8.290 nan 0.000 0.405 224 R N 2.428 122.975 120.500 0.078 0.000 2.386 224 R HA 0.015 4.354 4.340 -0.001 0.000 0.216 224 R C 1.863 178.200 176.300 0.061 0.000 1.119 224 R CA 0.435 56.579 56.100 0.073 0.000 1.158 224 R CB 0.271 30.606 30.300 0.059 0.000 1.057 224 R HN 0.520 nan 8.270 nan 0.000 0.489 225 G N 1.212 110.051 108.800 0.066 0.000 3.126 225 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.224 225 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.224 225 G C 0.701 175.636 174.900 0.060 0.000 1.142 225 G CA -0.237 44.895 45.100 0.054 0.000 0.759 225 G HN 0.282 nan 8.290 nan 0.000 0.550 226 K N 0.280 120.729 120.400 0.082 0.000 2.895 226 K HA 0.282 4.601 4.320 -0.001 0.000 0.200 226 K C 0.954 177.591 176.600 0.062 0.000 1.133 226 K CA -0.564 55.774 56.287 0.084 0.000 1.060 226 K CB -0.091 32.490 32.500 0.135 0.000 0.735 226 K HN 0.023 nan 8.250 nan 0.000 0.451 227 L N 0.907 122.157 121.223 0.045 0.000 2.265 227 L HA -0.049 4.290 4.340 -0.001 0.000 0.215 227 L C 1.849 178.693 176.870 -0.043 0.000 1.117 227 L CA 2.102 56.951 54.840 0.014 0.000 0.782 227 L CB -0.787 41.289 42.059 0.028 0.000 0.914 227 L HN 0.469 nan 8.230 nan 0.000 0.441 228 A N 0.100 122.900 122.820 -0.032 0.000 1.855 228 A HA -0.257 4.063 4.320 -0.001 0.000 0.215 228 A C 2.227 179.757 177.584 -0.091 0.000 1.191 228 A CA 1.566 53.575 52.037 -0.046 0.000 0.613 228 A CB -0.672 18.316 19.000 -0.020 0.000 0.829 228 A HN 0.570 nan 8.150 nan 0.000 0.442 229 E N -0.360 119.777 120.200 -0.104 0.000 2.097 229 E HA -0.279 4.070 4.350 -0.001 0.000 0.196 229 E C 2.284 178.678 176.600 -0.343 0.000 1.000 229 E CA 1.463 57.768 56.400 -0.159 0.000 0.804 229 E CB -0.161 29.480 29.700 -0.099 0.000 0.740 229 E HN 0.581 nan 8.360 nan 0.000 0.454 230 R N 0.062 120.245 120.500 -0.527 0.000 2.088 230 R HA -0.203 4.136 4.340 -0.001 0.000 0.232 230 R C 2.482 178.606 176.300 -0.294 0.000 1.136 230 R CA 1.986 57.718 56.100 -0.614 0.000 0.926 230 R CB -0.170 29.903 30.300 -0.379 0.000 0.837 230 R HN 0.192 nan 8.270 nan 0.000 0.429 231 Q N 0.452 120.139 119.800 -0.189 0.000 2.152 231 Q HA -0.239 4.101 4.340 -0.001 0.000 0.206 231 Q C 2.131 178.056 176.000 -0.124 0.000 0.985 231 Q CA 1.878 57.599 55.803 -0.136 0.000 0.863 231 Q CB -0.206 28.486 28.738 -0.076 0.000 0.904 231 Q HN 0.601 nan 8.270 nan 0.000 0.422 232 Q N 0.413 120.148 119.800 -0.108 0.000 1.993 232 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 232 Q C 2.198 178.169 176.000 -0.048 0.000 0.984 232 Q CA 1.160 56.924 55.803 -0.064 0.000 0.837 232 Q CB -0.168 28.541 28.738 -0.048 0.000 0.902 232 Q HN 0.238 nan 8.270 nan 0.000 0.423 233 K N 0.497 120.870 120.400 -0.045 0.000 2.020 233 K HA -0.218 4.101 4.320 -0.001 0.000 0.212 233 K C 2.116 178.732 176.600 0.026 0.000 1.050 233 K CA 1.258 57.582 56.287 0.062 0.000 0.929 233 K CB -0.229 32.387 32.500 0.193 0.000 0.714 233 K HN 0.064 nan 8.250 nan 0.000 0.443 234 L N 0.695 121.771 121.223 -0.245 0.000 2.046 234 L HA -0.077 4.262 4.340 -0.001 0.000 0.208 234 L C 2.118 178.901 176.870 -0.145 0.000 1.077 234 L CA 2.300 56.844 54.840 -0.493 0.000 0.747 234 L CB -1.092 40.457 42.059 -0.850 0.000 0.896 234 L HN 0.305 nan 8.230 nan 0.000 0.432 235 G N -1.001 107.740 108.800 -0.098 0.000 2.440 235 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.218 235 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.218 235 G C 1.841 176.745 174.900 0.005 0.000 1.154 235 G CA 0.839 45.918 45.100 -0.035 0.000 0.767 235 G HN 0.414 nan 8.290 nan 0.000 0.552 236 R N -0.607 119.911 120.500 0.030 0.000 2.115 236 R HA -0.063 4.276 4.340 -0.001 0.000 0.230 236 R C 2.212 178.582 176.300 0.117 0.000 1.111 236 R CA 1.360 57.498 56.100 0.063 0.000 0.976 236 R CB -0.502 29.841 30.300 0.071 0.000 0.870 236 R HN 0.631 nan 8.270 nan 0.000 0.445 237 H N -0.697 118.388 119.070 0.025 0.000 2.357 237 H HA -0.096 4.459 4.556 -0.001 0.000 0.301 237 H C 1.536 176.884 175.328 0.034 0.000 1.082 237 H CA 1.462 57.545 56.048 0.058 0.000 1.342 237 H CB 0.284 30.105 29.762 0.098 0.000 1.389 237 H HN 0.149 nan 8.280 nan 0.000 0.511 238 M N 0.557 120.132 119.600 -0.042 0.000 2.175 238 M HA -0.052 4.427 4.480 -0.001 0.000 0.264 238 M C 2.706 178.971 176.300 -0.059 0.000 1.063 238 M CA 1.084 56.327 55.300 -0.094 0.000 1.119 238 M CB -1.300 31.282 32.600 -0.029 0.000 1.377 238 M HN 0.348 nan 8.290 nan 0.000 0.415 239 A N -0.051 122.756 122.820 -0.021 0.000 1.877 239 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 239 A C 2.382 179.959 177.584 -0.012 0.000 1.186 239 A CA 2.346 54.376 52.037 -0.012 0.000 0.620 239 A CB -1.213 17.790 19.000 0.004 0.000 0.822 239 A HN 0.456 nan 8.150 nan 0.000 0.443 240 T N 0.491 115.046 114.554 0.003 0.000 2.720 240 T HA -0.114 4.235 4.350 -0.001 0.000 0.268 240 T C 1.809 176.503 174.700 -0.010 0.000 1.037 240 T CA 1.550 63.661 62.100 0.018 0.000 1.144 240 T CB -0.399 68.511 68.868 0.070 0.000 0.864 240 T HN 0.365 nan 8.240 nan 0.000 0.444 241 L N 0.620 121.797 121.223 -0.077 0.000 2.027 241 L HA -0.105 4.234 4.340 -0.001 0.000 0.206 241 L C 2.427 179.277 176.870 -0.033 0.000 1.074 241 L CA 1.391 56.184 54.840 -0.077 0.000 0.745 241 L CB -0.593 41.366 42.059 -0.167 0.000 0.898 241 L HN 0.255 nan 8.230 nan 0.000 0.433 242 N N -0.216 118.461 118.700 -0.038 0.000 2.166 242 N HA -0.209 4.530 4.740 -0.001 0.000 0.186 242 N C 1.770 177.260 175.510 -0.034 0.000 1.019 242 N CA 1.075 54.109 53.050 -0.028 0.000 0.856 242 N CB -0.042 38.427 38.487 -0.029 0.000 0.993 242 N HN 0.202 nan 8.380 nan 0.000 0.426 243 K N 0.422 120.800 120.400 -0.036 0.000 2.057 243 K HA -0.094 4.226 4.320 -0.001 0.000 0.206 243 K C 1.861 178.404 176.600 -0.094 0.000 1.050 243 K CA 0.753 57.002 56.287 -0.063 0.000 0.935 243 K CB -0.182 32.288 32.500 -0.049 0.000 0.715 243 K HN 0.052 nan 8.250 nan 0.000 0.439 244 L N 1.109 122.324 121.223 -0.014 0.000 2.013 244 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 244 L C 2.186 179.106 176.870 0.083 0.000 1.073 244 L CA 2.214 57.112 54.840 0.097 0.000 0.753 244 L CB -0.773 41.390 42.059 0.173 0.000 0.890 244 L HN 0.243 nan 8.230 nan 0.000 0.432 245 A N -0.889 121.954 122.820 0.037 0.000 1.902 245 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 245 A C 1.969 179.545 177.584 -0.012 0.000 1.181 245 A CA 1.896 53.949 52.037 0.027 0.000 0.623 245 A CB -0.783 18.216 19.000 -0.002 0.000 0.818 245 A HN 0.564 nan 8.150 nan 0.000 0.443 246 D N -0.173 120.190 120.400 -0.061 0.000 2.077 246 D HA -0.088 4.551 4.640 -0.001 0.000 0.196 246 D C 1.786 178.005 176.300 -0.136 0.000 0.986 246 D CA 0.951 54.903 54.000 -0.080 0.000 0.829 246 D CB -0.535 40.215 40.800 -0.083 0.000 0.983 246 D HN 0.245 nan 8.370 nan 0.000 0.453 247 L N -0.344 120.705 121.223 -0.291 0.000 2.131 247 L HA -0.079 4.260 4.340 -0.001 0.000 0.210 247 L C 1.587 178.125 176.870 -0.552 0.000 1.092 247 L CA 1.377 55.908 54.840 -0.514 0.000 0.759 247 L CB -0.549 41.008 42.059 -0.837 0.000 0.903 247 L HN 0.026 nan 8.230 nan 0.000 0.435 248 F N -1.816 118.152 119.950 0.029 0.000 2.668 248 F HA 0.248 4.774 4.527 -0.001 0.000 0.301 248 F C 0.942 176.795 175.800 0.087 0.000 1.106 248 F CA -0.681 57.345 58.000 0.042 0.000 1.289 248 F CB -0.246 38.772 39.000 0.030 0.000 1.006 248 F HN -0.013 nan 8.300 nan 0.000 0.535 249 N N 1.941 120.746 118.700 0.174 0.000 2.689 249 N HA -0.238 4.501 4.740 -0.001 0.000 0.263 249 N C -0.677 175.035 175.510 0.337 0.000 0.987 249 N CA 0.762 53.936 53.050 0.207 0.000 0.782 249 N CB -1.049 37.589 38.487 0.252 0.000 0.903 249 N HN 0.479 nan 8.380 nan 0.000 0.547 250 C N -2.264 117.163 119.300 0.211 0.000 2.848 250 C HA 0.820 5.279 4.460 -0.001 0.000 0.317 250 C C 0.594 175.576 174.990 -0.013 0.000 1.260 250 C CA -1.191 57.966 59.018 0.232 0.000 1.656 250 C CB 1.333 29.231 27.740 0.263 0.000 2.174 250 C HN 0.125 nan 8.230 nan 0.000 0.479 251 V N 2.319 122.183 119.914 -0.084 0.000 2.498 251 V HA 0.460 4.579 4.120 -0.001 0.000 0.279 251 V C 0.086 176.156 176.094 -0.040 0.000 1.048 251 V CA 0.025 62.221 62.300 -0.173 0.000 0.967 251 V CB 1.254 32.926 31.823 -0.251 0.000 0.988 251 V HN 0.786 nan 8.190 nan 0.000 0.473 252 V N 7.033 126.925 119.914 -0.036 0.000 2.409 252 V HA 0.500 4.619 4.120 -0.001 0.000 0.291 252 V C -0.213 175.890 176.094 0.015 0.000 1.020 252 V CA -0.448 61.851 62.300 -0.002 0.000 0.848 252 V CB 1.546 33.371 31.823 0.004 0.000 0.990 252 V HN 0.617 nan 8.190 nan 0.000 0.430 253 L N 5.949 127.184 121.223 0.019 0.000 2.346 253 L HA 0.894 5.233 4.340 -0.001 0.000 0.274 253 L C -0.551 176.355 176.870 0.060 0.000 1.007 253 L CA -0.976 53.904 54.840 0.068 0.000 0.818 253 L CB 2.104 44.194 42.059 0.052 0.000 1.284 253 L HN 0.571 nan 8.230 nan 0.000 0.424 254 V N -1.171 118.820 119.914 0.129 0.000 2.971 254 V HA 0.819 4.938 4.120 -0.001 0.000 0.309 254 V C -0.292 175.914 176.094 0.186 0.000 1.130 254 V CA -0.480 61.892 62.300 0.121 0.000 0.964 254 V CB 1.818 33.710 31.823 0.115 0.000 1.029 254 V HN 0.836 nan 8.190 nan 0.000 0.427 255 T N 0.304 114.951 114.554 0.154 0.000 2.918 255 T HA 0.751 5.101 4.350 -0.001 0.000 0.286 255 T C -0.638 174.163 174.700 0.168 0.000 1.026 255 T CA -0.496 61.713 62.100 0.183 0.000 1.031 255 T CB 1.716 70.668 68.868 0.140 0.000 1.046 255 T HN 1.157 nan 8.240 nan 0.000 0.479 256 N N 1.231 120.040 118.700 0.181 0.000 2.519 256 N HA 0.237 4.976 4.740 -0.001 0.000 0.291 256 N C -1.413 174.170 175.510 0.122 0.000 1.107 256 N CA -0.427 52.721 53.050 0.163 0.000 0.904 256 N CB 2.154 40.782 38.487 0.235 0.000 1.500 256 N HN 0.790 nan 8.380 nan 0.000 0.510 257 Q N 2.660 122.492 119.800 0.053 0.000 2.296 257 Q HA 0.474 4.813 4.340 -0.001 0.000 0.263 257 Q C -1.055 174.912 176.000 -0.055 0.000 1.026 257 Q CA -0.285 55.476 55.803 -0.071 0.000 0.912 257 Q CB 0.424 29.060 28.738 -0.169 0.000 1.198 257 Q HN 0.362 nan 8.270 nan 0.000 0.407 258 V N 1.686 121.581 119.914 -0.032 0.000 2.808 258 V HA 0.984 5.103 4.120 -0.001 0.000 0.308 258 V C -0.790 175.341 176.094 0.061 0.000 1.099 258 V CA 0.063 62.388 62.300 0.041 0.000 0.920 258 V CB 1.737 33.650 31.823 0.149 0.000 1.014 258 V HN 0.949 nan 8.190 nan 0.000 0.425 280 H N -0.675 118.378 119.070 -0.027 0.000 3.017 280 H HA 0.799 5.354 4.556 -0.001 0.000 0.346 280 H C -0.160 175.143 175.328 -0.042 0.000 1.286 280 H CA -0.500 55.519 56.048 -0.049 0.000 1.120 280 H CB 1.285 31.006 29.762 -0.068 0.000 1.860 280 H HN 1.185 nan 8.280 nan 0.000 0.542 281 A N 0.790 123.625 122.820 0.026 0.000 2.462 281 A HA 0.613 4.932 4.320 -0.001 0.000 0.243 281 A C 0.032 177.617 177.584 0.001 0.000 1.076 281 A CA 0.368 52.388 52.037 -0.028 0.000 0.773 281 A CB -0.455 18.538 19.000 -0.011 0.000 1.010 281 A HN 1.277 nan 8.150 nan 0.000 0.493 282 A N 1.698 124.478 122.820 -0.067 0.000 2.530 282 A HA 0.534 4.853 4.320 -0.001 0.000 0.297 282 A C 0.576 178.103 177.584 -0.095 0.000 1.059 282 A CA 0.263 52.276 52.037 -0.041 0.000 0.782 282 A CB 0.087 19.055 19.000 -0.053 0.000 1.301 282 A HN 1.800 nan 8.150 nan 0.000 0.394 283 T N 0.080 114.607 114.554 -0.046 0.000 2.777 283 T HA 0.187 4.537 4.350 -0.001 0.000 0.266 283 T C 0.319 174.826 174.700 -0.321 0.000 1.040 283 T CA 1.337 63.358 62.100 -0.131 0.000 1.141 283 T CB -0.363 68.512 68.868 0.012 0.000 0.868 283 T HN 0.469 nan 8.240 nan 0.000 0.444 284 F N 1.216 121.083 119.950 -0.139 0.000 2.520 284 F HA 0.670 5.196 4.527 -0.001 0.000 0.322 284 F C 0.333 175.955 175.800 -0.297 0.000 1.103 284 F CA -1.223 56.647 58.000 -0.217 0.000 0.926 284 F CB 1.998 40.930 39.000 -0.113 0.000 1.154 284 F HN -0.152 nan 8.300 nan 0.000 0.453 285 R N 2.943 123.208 120.500 -0.392 0.000 2.513 285 R HA 0.594 4.933 4.340 -0.001 0.000 0.301 285 R C -1.773 174.155 176.300 -0.619 0.000 0.968 285 R CA -0.695 55.078 56.100 -0.545 0.000 0.872 285 R CB 1.859 31.529 30.300 -1.051 0.000 1.177 285 R HN 0.460 nan 8.270 nan 0.000 0.444 286 F N 1.970 121.817 119.950 -0.173 0.000 2.561 286 F HA 0.492 5.018 4.527 -0.001 0.000 0.321 286 F C -0.523 175.507 175.800 0.383 0.000 1.065 286 F CA -0.928 57.096 58.000 0.040 0.000 0.934 286 F CB 1.700 40.519 39.000 -0.302 0.000 1.215 286 F HN 0.339 nan 8.300 nan 0.000 0.471 287 F N 3.319 123.550 119.950 0.468 0.000 2.496 287 F HA 0.718 5.244 4.527 -0.001 0.000 0.341 287 F C -1.485 174.483 175.800 0.279 0.000 1.134 287 F CA -1.051 57.121 58.000 0.286 0.000 0.968 287 F CB 0.787 39.834 39.000 0.078 0.000 1.205 287 F HN 0.135 nan 8.300 nan 0.000 0.436 288 V N 6.813 126.509 119.914 -0.364 0.000 2.532 288 V HA 0.688 4.807 4.120 -0.001 0.000 0.295 288 V C -0.422 175.335 176.094 -0.560 0.000 1.041 288 V CA -0.772 61.381 62.300 -0.245 0.000 0.926 288 V CB 1.760 33.618 31.823 0.058 0.000 0.992 288 V HN 0.838 nan 8.190 nan 0.000 0.457 289 R N 2.240 122.553 120.500 -0.312 0.000 2.799 289 R HA 0.656 4.995 4.340 -0.001 0.000 0.270 289 R C -1.223 174.994 176.300 -0.137 0.000 1.010 289 R CA -1.127 54.831 56.100 -0.236 0.000 0.916 289 R CB 2.013 32.225 30.300 -0.145 0.000 1.228 289 R HN 0.479 nan 8.270 nan 0.000 0.469 290 K N 0.426 120.771 120.400 -0.091 0.000 2.218 290 K HA 0.292 4.611 4.320 -0.001 0.000 0.276 290 K C 0.149 176.703 176.600 -0.077 0.000 1.022 290 K CA -0.037 56.197 56.287 -0.088 0.000 0.946 290 K CB 1.689 34.160 32.500 -0.049 0.000 1.000 290 K HN 0.758 nan 8.250 nan 0.000 0.468 291 G N 1.787 110.526 108.800 -0.103 0.000 3.227 291 G HA2 0.102 4.061 3.960 -0.001 0.000 0.171 291 G HA3 0.102 4.061 3.960 -0.001 0.000 0.171 291 G C -0.670 174.195 174.900 -0.058 0.000 1.463 291 G CA -0.108 44.945 45.100 -0.079 0.000 1.016 291 G HN 0.327 nan 8.290 nan 0.000 0.594 292 K N 1.104 121.471 120.400 -0.055 0.000 2.253 292 K HA 0.466 4.785 4.320 -0.001 0.000 0.277 292 K C 1.029 177.601 176.600 -0.047 0.000 1.053 292 K CA 0.536 56.798 56.287 -0.040 0.000 0.892 292 K CB 0.417 32.899 32.500 -0.030 0.000 1.102 292 K HN 0.887 nan 8.250 nan 0.000 0.469 293 G N 5.446 114.222 108.800 -0.040 0.000 2.646 293 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.324 293 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.324 293 G C 0.823 175.690 174.900 -0.055 0.000 1.195 293 G CA 0.621 45.697 45.100 -0.040 0.000 0.976 293 G HN 0.699 nan 8.290 nan 0.000 0.546 294 D N 1.622 121.989 120.400 -0.056 0.000 2.178 294 D HA -0.017 4.622 4.640 -0.001 0.000 0.201 294 D C 1.364 177.594 176.300 -0.116 0.000 0.980 294 D CA 0.959 54.918 54.000 -0.068 0.000 0.842 294 D CB -0.091 40.678 40.800 -0.052 0.000 0.948 294 D HN 0.287 nan 8.370 nan 0.000 0.472 295 K N 1.656 121.980 120.400 -0.126 0.000 2.527 295 K HA 0.068 4.387 4.320 -0.001 0.000 0.278 295 K C 0.560 176.985 176.600 -0.292 0.000 0.981 295 K CA 0.368 56.538 56.287 -0.195 0.000 1.009 295 K CB 0.722 33.142 32.500 -0.133 0.000 0.895 295 K HN -0.007 nan 8.250 nan 0.000 0.493 296 R N 0.950 121.137 120.500 -0.522 0.000 2.604 296 R HA 0.421 4.761 4.340 -0.001 0.000 0.281 296 R C -1.071 174.865 176.300 -0.606 0.000 1.020 296 R CA -0.923 54.779 56.100 -0.663 0.000 0.899 296 R CB 1.665 31.275 30.300 -1.150 0.000 1.205 296 R HN 0.238 nan 8.270 nan 0.000 0.450 297 V N 1.805 121.560 119.914 -0.265 0.000 2.407 297 V HA 0.609 4.728 4.120 -0.001 0.000 0.291 297 V C -0.178 175.971 176.094 0.092 0.000 1.018 297 V CA -0.925 61.341 62.300 -0.056 0.000 0.842 297 V CB 1.585 33.404 31.823 -0.007 0.000 0.996 297 V HN 0.849 nan 8.190 nan 0.000 0.426 298 A N 4.494 127.488 122.820 0.290 0.000 2.288 298 A HA 0.838 5.157 4.320 -0.001 0.000 0.320 298 A C -0.402 177.445 177.584 0.437 0.000 1.217 298 A CA -0.675 51.618 52.037 0.427 0.000 0.840 298 A CB 1.174 20.516 19.000 0.570 0.000 1.179 298 A HN 0.718 nan 8.150 nan 0.000 0.504 299 K N 2.956 123.616 120.400 0.433 0.000 2.307 299 K HA 0.403 4.723 4.320 -0.001 0.000 0.263 299 K C -1.004 175.732 176.600 0.227 0.000 0.973 299 K CA -0.511 55.971 56.287 0.325 0.000 0.846 299 K CB 1.055 33.734 32.500 0.298 0.000 1.100 299 K HN 0.543 nan 8.250 nan 0.000 0.438 300 L N 7.826 129.024 121.223 -0.041 0.000 2.295 300 L HA 0.228 4.568 4.340 -0.001 0.000 0.288 300 L C -0.737 176.028 176.870 -0.175 0.000 1.079 300 L CA 0.034 54.571 54.840 -0.505 0.000 0.830 300 L CB -0.197 41.558 42.059 -0.507 0.000 1.200 300 L HN 0.964 nan 8.230 nan 0.000 0.438 301 Y N 2.089 122.236 120.300 -0.255 0.000 2.467 301 Y HA 0.525 5.075 4.550 -0.001 0.000 0.250 301 Y C -0.431 175.363 175.900 -0.176 0.000 1.155 301 Y CA -1.071 56.934 58.100 -0.158 0.000 1.249 301 Y CB 0.370 38.772 38.460 -0.098 0.000 1.146 301 Y HN 0.551 nan 8.280 nan 0.000 0.524 302 D N 0.495 120.560 120.400 -0.557 0.000 2.812 302 D HA 0.468 5.108 4.640 -0.001 0.000 0.210 302 D C -1.310 174.691 176.300 -0.498 0.000 1.260 302 D CA -0.022 53.692 54.000 -0.476 0.000 0.817 302 D CB 1.691 42.170 40.800 -0.536 0.000 1.694 302 D HN 0.248 nan 8.370 nan 0.000 0.530 303 S N 2.362 117.797 115.700 -0.442 0.000 2.595 303 S HA 0.617 5.086 4.470 -0.001 0.000 0.270 303 S C -2.375 171.959 174.600 -0.442 0.000 1.145 303 S CA -0.815 57.008 58.200 -0.628 0.000 0.825 303 S CB 1.706 64.541 63.200 -0.608 0.000 1.107 303 S HN 0.273 nan 8.310 nan 0.000 0.461 304 P HA 0.035 nan 4.420 nan 0.000 0.219 304 P C 0.719 177.994 177.300 -0.040 0.000 1.154 304 P CA 1.302 64.285 63.100 -0.194 0.000 0.826 304 P CB -0.276 31.322 31.700 -0.171 0.000 0.795 305 H N -2.235 116.730 119.070 -0.176 0.000 2.923 305 H HA 0.411 4.967 4.556 -0.001 0.000 0.268 305 H C 0.156 175.455 175.328 -0.048 0.000 1.148 305 H CA -0.431 55.569 56.048 -0.081 0.000 1.146 305 H CB -0.485 29.256 29.762 -0.035 0.000 1.607 305 H HN 0.085 nan 8.280 nan 0.000 0.566 306 L N 2.615 123.574 121.223 -0.441 0.000 2.333 306 L HA 0.517 4.856 4.340 -0.001 0.000 0.269 306 L C -2.231 174.527 176.870 -0.188 0.000 1.010 306 L CA -2.179 52.461 54.840 -0.335 0.000 0.818 306 L CB 2.177 44.029 42.059 -0.344 0.000 1.306 306 L HN -0.021 nan 8.230 nan 0.000 0.430 307 P HA 0.168 nan 4.420 nan 0.000 0.276 307 P C -1.284 175.966 177.300 -0.084 0.000 1.244 307 P CA -0.561 62.488 63.100 -0.086 0.000 0.801 307 P CB 0.812 32.480 31.700 -0.054 0.000 1.006 308 D N -0.026 120.334 120.400 -0.068 0.000 2.423 308 D HA 0.429 5.068 4.640 -0.001 0.000 0.238 308 D C 0.183 176.469 176.300 -0.022 0.000 1.142 308 D CA 0.781 54.749 54.000 -0.054 0.000 0.884 308 D CB 0.375 41.163 40.800 -0.020 0.000 1.199 308 D HN 0.543 nan 8.370 nan 0.000 0.438 309 A N 1.626 124.443 122.820 -0.004 0.000 2.586 309 A HA 0.540 4.859 4.320 -0.001 0.000 0.290 309 A C -1.104 176.531 177.584 0.086 0.000 1.086 309 A CA -0.786 51.273 52.037 0.036 0.000 0.665 309 A CB 1.365 20.385 19.000 0.034 0.000 1.279 309 A HN 0.442 nan 8.150 nan 0.000 0.423 310 E N -0.419 119.844 120.200 0.106 0.000 2.227 310 E HA 0.656 5.006 4.350 -0.001 0.000 0.268 310 E C -0.708 175.993 176.600 0.168 0.000 0.907 310 E CA -0.833 55.656 56.400 0.148 0.000 0.786 310 E CB 2.371 32.141 29.700 0.117 0.000 1.191 310 E HN 0.979 nan 8.360 nan 0.000 0.411 311 A N 3.319 126.277 122.820 0.229 0.000 2.381 311 A HA 0.567 4.886 4.320 -0.001 0.000 0.299 311 A C -0.830 176.925 177.584 0.285 0.000 1.049 311 A CA -0.575 51.611 52.037 0.249 0.000 0.715 311 A CB 0.628 19.804 19.000 0.293 0.000 1.222 311 A HN 0.536 nan 8.150 nan 0.000 0.428 312 I N 2.836 123.532 120.570 0.210 0.000 2.437 312 I HA 0.736 4.905 4.170 -0.001 0.000 0.298 312 I C -0.274 175.974 176.117 0.219 0.000 0.984 312 I CA -0.451 60.921 61.300 0.121 0.000 1.214 312 I CB 1.355 39.382 38.000 0.045 0.000 1.365 312 I HN 0.806 nan 8.210 nan 0.000 0.469 313 F N 4.027 123.984 119.950 0.011 0.000 3.052 313 F HA 0.733 5.259 4.527 -0.001 0.000 0.323 313 F C -1.546 174.245 175.800 -0.014 0.000 1.178 313 F CA -1.296 56.701 58.000 -0.005 0.000 0.892 313 F CB 1.204 40.195 39.000 -0.014 0.000 1.416 313 F HN 0.403 nan 8.300 nan 0.000 0.488 314 R N 0.841 121.412 120.500 0.119 0.000 2.799 314 R HA 0.819 5.158 4.340 -0.001 0.000 0.270 314 R C -1.992 174.389 176.300 0.134 0.000 1.010 314 R CA -1.036 55.048 56.100 -0.027 0.000 0.916 314 R CB 2.439 32.718 30.300 -0.035 0.000 1.228 314 R HN 0.761 nan 8.270 nan 0.000 0.469 315 I N 1.710 122.303 120.570 0.038 0.000 2.410 315 I HA 0.315 4.484 4.170 -0.001 0.000 0.286 315 I C 0.079 176.195 176.117 -0.002 0.000 1.009 315 I CA -0.521 60.811 61.300 0.053 0.000 1.111 315 I CB 2.070 40.101 38.000 0.051 0.000 1.262 315 I HN 0.890 nan 8.210 nan 0.000 0.443 316 T N 0.567 115.113 114.554 -0.014 0.000 2.676 316 T HA 0.351 4.700 4.350 -0.001 0.000 0.269 316 T C 0.812 175.474 174.700 -0.064 0.000 0.952 316 T CA -0.565 61.507 62.100 -0.047 0.000 1.040 316 T CB 1.126 69.955 68.868 -0.065 0.000 1.352 316 T HN 0.469 nan 8.240 nan 0.000 0.554 317 E N 0.376 120.515 120.200 -0.102 0.000 2.265 317 E HA -0.007 4.342 4.350 -0.001 0.000 0.196 317 E C 1.600 178.126 176.600 -0.123 0.000 0.996 317 E CA 1.012 57.353 56.400 -0.098 0.000 0.832 317 E CB -0.435 29.200 29.700 -0.108 0.000 0.756 317 E HN 0.652 nan 8.360 nan 0.000 0.491 318 K N 0.259 120.521 120.400 -0.230 0.000 2.459 318 K HA 0.225 4.545 4.320 -0.001 0.000 0.193 318 K C 0.907 177.512 176.600 0.008 0.000 1.030 318 K CA 0.406 56.601 56.287 -0.153 0.000 1.026 318 K CB 0.311 32.686 32.500 -0.208 0.000 0.809 318 K HN 0.238 nan 8.250 nan 0.000 0.504 319 G N 1.444 110.239 108.800 -0.007 0.000 2.443 319 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.209 319 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.209 319 G C -1.033 173.878 174.900 0.018 0.000 1.176 319 G CA -0.852 44.253 45.100 0.010 0.000 1.074 319 G HN 0.019 nan 8.290 nan 0.000 0.577 320 I N 2.682 123.254 120.570 0.004 0.000 2.441 320 I HA 0.530 4.700 4.170 -0.001 0.000 0.287 320 I C 0.754 176.880 176.117 0.016 0.000 1.049 320 I CA 0.417 61.725 61.300 0.013 0.000 1.381 320 I CB 1.180 39.086 38.000 -0.158 0.000 1.409 320 I HN 0.787 nan 8.210 nan 0.000 0.523 321 Q N 4.050 123.899 119.800 0.083 0.000 2.482 321 Q HA 0.782 5.121 4.340 -0.001 0.000 0.286 321 Q C -1.581 174.476 176.000 0.095 0.000 1.007 321 Q CA -1.065 54.772 55.803 0.057 0.000 0.801 321 Q CB 2.634 31.393 28.738 0.034 0.000 1.455 321 Q HN 0.470 nan 8.270 nan 0.000 0.398 322 D N 0.000 120.437 120.400 0.061 0.000 6.856 322 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 322 D CA 0.000 54.039 54.000 0.066 0.000 0.868 322 D CB 0.000 40.851 40.800 0.085 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683