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 2b21_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 0.000 176.970 176.870 0.167 0.000 1.165 5 L CA 0.000 55.038 54.840 0.331 0.000 0.813 5 L CB 0.000 42.188 42.059 0.214 0.000 0.961 6 T N -3.703 110.927 114.554 0.128 0.000 3.118 6 T HA -0.024 4.325 4.350 -0.002 0.000 0.260 6 T C 1.037 175.769 174.700 0.055 0.000 1.139 6 T CA 0.883 63.024 62.100 0.068 0.000 1.085 6 T CB -0.138 68.762 68.868 0.054 0.000 0.934 6 T HN 0.089 nan 8.240 nan 0.000 0.518 7 D N 1.447 121.907 120.400 0.099 0.000 2.183 7 D HA 0.091 4.730 4.640 -0.002 0.000 0.203 7 D C 0.770 177.032 176.300 -0.063 0.000 0.969 7 D CA 0.359 54.397 54.000 0.062 0.000 0.842 7 D CB -0.232 40.680 40.800 0.186 0.000 0.957 7 D HN 0.428 nan 8.370 nan 0.000 0.484 8 L N 2.078 123.211 121.223 -0.150 0.000 2.455 8 L HA 0.154 4.493 4.340 -0.002 0.000 0.272 8 L C -2.086 174.715 176.870 -0.115 0.000 1.174 8 L CA -1.600 53.106 54.840 -0.224 0.000 0.869 8 L CB 0.122 42.011 42.059 -0.282 0.000 1.130 8 L HN -0.286 nan 8.230 nan 0.000 0.474 9 P HA 0.010 nan 4.420 nan 0.000 0.265 9 P C 0.652 177.917 177.300 -0.059 0.000 1.193 9 P CA 0.609 63.669 63.100 -0.068 0.000 0.765 9 P CB 0.690 32.351 31.700 -0.066 0.000 0.823 10 G N 1.514 110.289 108.800 -0.041 0.000 2.160 10 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.251 10 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.251 10 G C -0.129 174.752 174.900 -0.032 0.000 1.008 10 G CA -0.222 44.857 45.100 -0.035 0.000 0.724 10 G HN 0.514 nan 8.290 nan 0.000 0.514 11 V N 0.650 120.547 119.914 -0.028 0.000 2.357 11 V HA 0.720 4.839 4.120 -0.002 0.000 0.281 11 V C 1.004 177.098 176.094 -0.001 0.000 1.015 11 V CA -0.119 62.172 62.300 -0.015 0.000 0.827 11 V CB 1.109 32.922 31.823 -0.016 0.000 1.018 11 V HN 0.692 nan 8.190 nan 0.000 0.432 12 G N 4.877 113.678 108.800 0.002 0.000 2.543 12 G HA2 0.472 4.431 3.960 -0.002 0.000 0.290 12 G HA3 0.472 4.431 3.960 -0.002 0.000 0.290 12 G C -1.791 173.118 174.900 0.015 0.000 1.310 12 G CA -1.140 43.964 45.100 0.007 0.000 1.025 12 G HN 0.523 nan 8.290 nan 0.000 0.502 13 P HA -0.045 nan 4.420 nan 0.000 0.221 13 P C 2.165 179.476 177.300 0.019 0.000 1.150 13 P CA 1.788 64.900 63.100 0.021 0.000 0.800 13 P CB 0.210 31.921 31.700 0.018 0.000 0.787 14 S N -2.016 113.693 115.700 0.014 0.000 2.371 14 S HA -0.091 4.378 4.470 -0.002 0.000 0.224 14 S C 1.897 176.506 174.600 0.014 0.000 1.029 14 S CA 1.584 59.792 58.200 0.013 0.000 0.978 14 S CB -1.844 61.361 63.200 0.008 0.000 0.833 14 S HN 0.051 nan 8.310 nan 0.000 0.466 15 T N 2.576 117.137 114.554 0.011 0.000 2.867 15 T HA 0.180 4.529 4.350 -0.002 0.000 0.268 15 T C 2.173 176.886 174.700 0.022 0.000 1.057 15 T CA 1.163 63.268 62.100 0.008 0.000 1.136 15 T CB -0.676 68.191 68.868 -0.001 0.000 0.874 15 T HN 0.605 nan 8.240 nan 0.000 0.466 16 A N 1.512 124.350 122.820 0.031 0.000 1.933 16 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 16 A C 2.194 179.808 177.584 0.051 0.000 1.175 16 A CA 1.612 53.679 52.037 0.049 0.000 0.628 16 A CB -0.521 18.510 19.000 0.052 0.000 0.814 16 A HN 0.522 nan 8.150 nan 0.000 0.444 17 E N -0.133 120.089 120.200 0.038 0.000 2.051 17 E HA -0.198 4.151 4.350 -0.002 0.000 0.192 17 E C 2.087 178.711 176.600 0.041 0.000 0.991 17 E CA 1.596 58.018 56.400 0.036 0.000 0.799 17 E CB -0.097 29.619 29.700 0.026 0.000 0.748 17 E HN 0.624 nan 8.360 nan 0.000 0.449 18 K N 0.407 120.829 120.400 0.037 0.000 2.026 18 K HA -0.140 4.179 4.320 -0.002 0.000 0.208 18 K C 2.248 178.887 176.600 0.065 0.000 1.048 18 K CA 1.089 57.400 56.287 0.040 0.000 0.929 18 K CB -0.228 32.286 32.500 0.023 0.000 0.713 18 K HN 0.104 nan 8.250 nan 0.000 0.439 19 L N 0.764 122.028 121.223 0.069 0.000 2.042 19 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 19 L C 2.498 179.471 176.870 0.171 0.000 1.076 19 L CA 0.936 55.847 54.840 0.120 0.000 0.749 19 L CB -0.549 41.570 42.059 0.100 0.000 0.893 19 L HN 0.095 nan 8.230 nan 0.000 0.432 20 V N -0.279 119.704 119.914 0.115 0.000 2.626 20 V HA -0.261 3.858 4.120 -0.002 0.000 0.252 20 V C 2.329 178.469 176.094 0.076 0.000 1.067 20 V CA 2.094 64.450 62.300 0.094 0.000 1.081 20 V CB -0.106 31.755 31.823 0.063 0.000 0.686 20 V HN 0.554 nan 8.190 nan 0.000 0.468 21 E N -0.110 120.135 120.200 0.075 0.000 2.216 21 E HA -0.008 4.341 4.350 -0.002 0.000 0.192 21 E C 1.839 178.484 176.600 0.076 0.000 0.988 21 E CA 0.872 57.308 56.400 0.059 0.000 0.834 21 E CB -0.167 29.561 29.700 0.048 0.000 0.772 21 E HN 0.655 nan 8.360 nan 0.000 0.479 22 A N -0.024 122.874 122.820 0.130 0.000 2.259 22 A HA 0.292 4.611 4.320 -0.002 0.000 0.208 22 A C 1.554 179.240 177.584 0.169 0.000 1.201 22 A CA 0.772 52.920 52.037 0.185 0.000 0.824 22 A CB -0.393 18.767 19.000 0.266 0.000 0.838 22 A HN 0.438 nan 8.150 nan 0.000 0.485 23 G N -2.159 106.686 108.800 0.074 0.000 2.176 23 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.253 23 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.253 23 G C -0.081 174.712 174.900 -0.179 0.000 0.979 23 G CA 0.332 45.388 45.100 -0.074 0.000 0.641 23 G HN 0.470 nan 8.290 nan 0.000 0.530 24 Y N 1.056 121.386 120.300 0.049 0.000 2.676 24 Y HA 0.525 5.074 4.550 -0.001 0.000 0.338 24 Y C 1.845 177.789 175.900 0.074 0.000 1.057 24 Y CA -0.228 57.912 58.100 0.066 0.000 1.314 24 Y CB -0.017 38.480 38.460 0.062 0.000 1.164 24 Y HN 0.344 nan 8.280 nan 0.000 0.509 25 I N -1.688 118.960 120.570 0.129 0.000 2.947 25 I HA 0.145 4.314 4.170 -0.002 0.000 0.263 25 I C 0.578 176.755 176.117 0.100 0.000 1.130 25 I CA -0.007 61.353 61.300 0.100 0.000 1.448 25 I CB 0.123 38.143 38.000 0.033 0.000 1.222 25 I HN 0.224 nan 8.210 nan 0.000 0.453 26 D N 0.822 121.279 120.400 0.095 0.000 2.294 26 D HA 0.124 4.763 4.640 -0.002 0.000 0.250 26 D C 0.918 177.368 176.300 0.249 0.000 1.058 26 D CA -0.524 53.509 54.000 0.056 0.000 0.950 26 D CB 1.318 42.147 40.800 0.048 0.000 1.158 26 D HN 0.295 nan 8.370 nan 0.000 0.453 27 F N -0.551 119.439 119.950 0.067 0.000 2.171 27 F HA -0.195 4.331 4.527 -0.001 0.000 0.300 27 F C 2.523 178.355 175.800 0.053 0.000 1.090 27 F CA 0.297 58.331 58.000 0.056 0.000 1.293 27 F CB -0.112 38.910 39.000 0.037 0.000 1.013 27 F HN 0.111 nan 8.300 nan 0.000 0.486 28 M N 0.669 120.409 119.600 0.233 0.000 2.108 28 M HA -0.228 4.251 4.480 -0.002 0.000 0.261 28 M C 2.100 178.461 176.300 0.102 0.000 1.066 28 M CA 1.612 56.984 55.300 0.120 0.000 1.107 28 M CB -1.044 31.587 32.600 0.051 0.000 1.356 28 M HN 0.070 nan 8.290 nan 0.000 0.406 29 K N 0.075 120.557 120.400 0.136 0.000 2.148 29 K HA -0.088 4.232 4.320 -0.002 0.000 0.204 29 K C 1.821 178.574 176.600 0.254 0.000 1.050 29 K CA 1.011 57.387 56.287 0.148 0.000 0.942 29 K CB 0.028 32.598 32.500 0.117 0.000 0.724 29 K HN 0.285 nan 8.250 nan 0.000 0.446 30 I N 0.328 121.054 120.570 0.260 0.000 2.406 30 I HA -0.138 4.031 4.170 -0.002 0.000 0.249 30 I C 2.344 178.509 176.117 0.081 0.000 1.122 30 I CA 0.766 62.177 61.300 0.184 0.000 1.431 30 I CB -0.229 37.856 38.000 0.141 0.000 1.087 30 I HN 0.174 nan 8.210 nan 0.000 0.424 31 A N 0.662 123.527 122.820 0.075 0.000 1.972 31 A HA -0.195 4.125 4.320 -0.002 0.000 0.219 31 A C 2.232 179.826 177.584 0.017 0.000 1.169 31 A CA 2.245 54.298 52.037 0.026 0.000 0.635 31 A CB -0.937 18.084 19.000 0.034 0.000 0.810 31 A HN 0.505 nan 8.150 nan 0.000 0.446 32 T N -3.245 111.331 114.554 0.036 0.000 3.105 32 T HA 0.627 4.976 4.350 -0.002 0.000 0.253 32 T C 0.600 175.324 174.700 0.040 0.000 1.047 32 T CA 0.406 62.516 62.100 0.018 0.000 0.944 32 T CB -0.257 68.611 68.868 -0.001 0.000 1.016 32 T HN 0.536 nan 8.240 nan 0.000 0.544 33 A N 1.970 124.830 122.820 0.067 0.000 2.259 33 A HA 0.684 5.003 4.320 -0.002 0.000 0.278 33 A C 0.767 178.366 177.584 0.025 0.000 1.107 33 A CA -0.337 51.751 52.037 0.085 0.000 0.828 33 A CB 0.353 19.424 19.000 0.118 0.000 1.111 33 A HN 0.617 nan 8.150 nan 0.000 0.498 34 T N -2.675 111.891 114.554 0.020 0.000 2.952 34 T HA 0.438 4.788 4.350 -0.002 0.000 0.286 34 T C 0.787 175.471 174.700 -0.027 0.000 1.024 34 T CA -0.138 61.961 62.100 -0.002 0.000 1.029 34 T CB 1.046 69.919 68.868 0.008 0.000 1.094 34 T HN 0.458 nan 8.240 nan 0.000 0.515 35 V N 1.939 121.835 119.914 -0.031 0.000 2.626 35 V HA 0.037 4.156 4.120 -0.002 0.000 0.252 35 V C 2.732 178.801 176.094 -0.042 0.000 1.067 35 V CA 2.156 64.430 62.300 -0.044 0.000 1.081 35 V CB -1.436 30.366 31.823 -0.035 0.000 0.686 35 V HN 1.096 nan 8.190 nan 0.000 0.468 36 G N 0.251 109.037 108.800 -0.023 0.000 2.414 36 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.215 36 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.215 36 G C 1.377 176.268 174.900 -0.015 0.000 1.188 36 G CA 0.840 45.932 45.100 -0.013 0.000 0.783 36 G HN 0.569 nan 8.290 nan 0.000 0.537 37 E N 0.324 120.524 120.200 -0.001 0.000 2.114 37 E HA -0.157 4.192 4.350 -0.002 0.000 0.199 37 E C 2.538 179.089 176.600 -0.081 0.000 1.008 37 E CA 1.027 57.440 56.400 0.023 0.000 0.810 37 E CB -0.286 29.474 29.700 0.100 0.000 0.739 37 E HN 0.416 nan 8.360 nan 0.000 0.456 38 L N 0.751 121.872 121.223 -0.170 0.000 2.095 38 L HA -0.101 4.238 4.340 -0.002 0.000 0.204 38 L C 2.900 179.692 176.870 -0.131 0.000 1.080 38 L CA 1.499 56.192 54.840 -0.245 0.000 0.759 38 L CB -0.994 40.916 42.059 -0.249 0.000 0.914 38 L HN 0.289 nan 8.230 nan 0.000 0.439 39 T N -3.727 110.779 114.554 -0.081 0.000 2.833 39 T HA -0.182 4.167 4.350 -0.002 0.000 0.269 39 T C 1.333 176.013 174.700 -0.034 0.000 1.054 39 T CA 1.190 63.260 62.100 -0.051 0.000 1.135 39 T CB -0.414 68.433 68.868 -0.035 0.000 0.869 39 T HN 0.208 nan 8.240 nan 0.000 0.466 40 D N 1.041 121.426 120.400 -0.026 0.000 2.378 40 D HA 0.063 4.702 4.640 -0.002 0.000 0.227 40 D C 1.637 177.937 176.300 -0.000 0.000 1.012 40 D CA 0.166 54.163 54.000 -0.005 0.000 0.905 40 D CB -0.066 40.741 40.800 0.013 0.000 0.895 40 D HN 0.387 nan 8.370 nan 0.000 0.532 41 I N 0.389 120.947 120.570 -0.021 0.000 2.546 41 I HA -0.098 4.071 4.170 -0.002 0.000 0.255 41 I C 0.395 176.511 176.117 -0.001 0.000 1.163 41 I CA 0.559 61.853 61.300 -0.009 0.000 1.457 41 I CB -0.902 37.071 38.000 -0.045 0.000 1.092 41 I HN 0.027 nan 8.210 nan 0.000 0.434 42 E N 0.455 120.650 120.200 -0.009 0.000 7.510 42 E HA -0.055 4.294 4.350 -0.002 0.000 0.317 42 E C 0.608 177.204 176.600 -0.006 0.000 0.733 42 E CA 0.795 57.193 56.400 -0.004 0.000 1.377 42 E CB -1.103 28.599 29.700 0.004 0.000 0.921 42 E HN 0.589 nan 8.360 nan 0.000 0.263 43 G N 3.139 111.933 108.800 -0.009 0.000 2.175 43 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.244 43 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.244 43 G C 0.042 174.932 174.900 -0.016 0.000 0.982 43 G CA 0.014 45.109 45.100 -0.009 0.000 0.641 43 G HN 0.690 nan 8.290 nan 0.000 0.527 44 I N 2.532 123.089 120.570 -0.023 0.000 2.382 44 I HA 0.430 4.599 4.170 -0.002 0.000 0.285 44 I C 0.989 177.086 176.117 -0.034 0.000 1.007 44 I CA -0.683 60.596 61.300 -0.035 0.000 1.142 44 I CB 0.927 38.895 38.000 -0.054 0.000 1.289 44 I HN 0.349 nan 8.210 nan 0.000 0.453 45 S N 5.524 121.205 115.700 -0.030 0.000 2.645 45 S HA 0.228 4.698 4.470 -0.002 0.000 0.266 45 S C 1.115 175.695 174.600 -0.034 0.000 1.258 45 S CA -0.460 57.724 58.200 -0.027 0.000 0.990 45 S CB 1.472 64.658 63.200 -0.022 0.000 0.967 45 S HN 0.629 nan 8.310 nan 0.000 0.556 46 E N 0.885 121.067 120.200 -0.030 0.000 2.358 46 E HA -0.096 4.254 4.350 -0.002 0.000 0.195 46 E C 1.491 178.071 176.600 -0.033 0.000 1.010 46 E CA 0.729 57.109 56.400 -0.034 0.000 0.856 46 E CB -0.302 29.382 29.700 -0.027 0.000 0.795 46 E HN 0.773 nan 8.360 nan 0.000 0.504 47 K N 0.985 121.368 120.400 -0.028 0.000 2.001 47 K HA -0.007 4.312 4.320 -0.002 0.000 0.208 47 K C 2.105 178.686 176.600 -0.032 0.000 1.048 47 K CA 1.281 57.552 56.287 -0.027 0.000 0.932 47 K CB -0.152 32.335 32.500 -0.022 0.000 0.715 47 K HN 0.139 nan 8.250 nan 0.000 0.437 48 A N 0.862 123.662 122.820 -0.034 0.000 1.968 48 A HA 0.018 4.337 4.320 -0.002 0.000 0.217 48 A C 2.229 179.782 177.584 -0.051 0.000 1.169 48 A CA 1.514 53.528 52.037 -0.039 0.000 0.638 48 A CB -0.489 18.490 19.000 -0.035 0.000 0.812 48 A HN 0.472 nan 8.150 nan 0.000 0.446 49 A N 0.048 122.835 122.820 -0.055 0.000 1.873 49 A HA 0.192 4.511 4.320 -0.002 0.000 0.215 49 A C 2.465 180.009 177.584 -0.067 0.000 1.186 49 A CA 1.933 53.927 52.037 -0.072 0.000 0.616 49 A CB -0.959 17.996 19.000 -0.074 0.000 0.823 49 A HN 1.007 nan 8.150 nan 0.000 0.442 50 A N -0.604 122.184 122.820 -0.053 0.000 2.014 50 A HA -0.074 4.245 4.320 -0.002 0.000 0.218 50 A C 2.083 179.638 177.584 -0.049 0.000 1.163 50 A CA 1.792 53.801 52.037 -0.047 0.000 0.652 50 A CB -0.357 18.621 19.000 -0.037 0.000 0.808 50 A HN 0.552 nan 8.150 nan 0.000 0.449 51 K N 0.054 120.425 120.400 -0.049 0.000 2.062 51 K HA -0.124 4.195 4.320 -0.002 0.000 0.205 51 K C 2.161 178.721 176.600 -0.066 0.000 1.051 51 K CA 1.671 57.928 56.287 -0.051 0.000 0.941 51 K CB -0.278 32.195 32.500 -0.044 0.000 0.719 51 K HN 0.674 nan 8.250 nan 0.000 0.440 52 M N -0.720 118.835 119.600 -0.074 0.000 2.319 52 M HA -0.023 4.456 4.480 -0.002 0.000 0.265 52 M C 1.682 177.922 176.300 -0.101 0.000 1.068 52 M CA 1.398 56.641 55.300 -0.096 0.000 1.118 52 M CB -0.321 32.225 32.600 -0.090 0.000 1.395 52 M HN 0.002 nan 8.290 nan 0.000 0.435 53 I N 0.839 121.361 120.570 -0.079 0.000 2.252 53 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 53 I C 2.886 178.964 176.117 -0.066 0.000 1.102 53 I CA 1.477 62.737 61.300 -0.065 0.000 1.385 53 I CB -0.328 37.640 38.000 -0.053 0.000 1.064 53 I HN 0.445 nan 8.210 nan 0.000 0.414 54 M N 0.787 120.349 119.600 -0.063 0.000 2.117 54 M HA -0.124 4.355 4.480 -0.002 0.000 0.262 54 M C 2.173 178.429 176.300 -0.073 0.000 1.065 54 M CA 2.243 57.508 55.300 -0.058 0.000 1.114 54 M CB -0.447 32.124 32.600 -0.048 0.000 1.361 54 M HN 0.236 nan 8.290 nan 0.000 0.408 55 G N -0.262 108.482 108.800 -0.094 0.000 2.433 55 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.216 55 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.216 55 G C 1.529 176.327 174.900 -0.169 0.000 1.186 55 G CA 0.992 46.016 45.100 -0.127 0.000 0.779 55 G HN 0.637 nan 8.290 nan 0.000 0.543 56 A N 0.878 123.579 122.820 -0.197 0.000 1.948 56 A HA -0.109 4.210 4.320 -0.002 0.000 0.220 56 A C 2.452 179.985 177.584 -0.086 0.000 1.177 56 A CA 1.868 53.780 52.037 -0.208 0.000 0.636 56 A CB -0.417 18.507 19.000 -0.127 0.000 0.815 56 A HN 0.410 nan 8.150 nan 0.000 0.449 57 R N -0.406 120.056 120.500 -0.063 0.000 2.096 57 R HA -0.100 4.240 4.340 -0.002 0.000 0.235 57 R C 1.589 177.868 176.300 -0.034 0.000 1.127 57 R CA 1.391 57.468 56.100 -0.040 0.000 0.968 57 R CB -0.401 29.870 30.300 -0.049 0.000 0.861 57 R HN 0.539 nan 8.270 nan 0.000 0.440 58 D N 0.702 121.074 120.400 -0.046 0.000 2.097 58 D HA -0.107 4.532 4.640 -0.002 0.000 0.197 58 D C 1.875 178.167 176.300 -0.014 0.000 0.984 58 D CA 1.033 55.014 54.000 -0.030 0.000 0.826 58 D CB -0.042 40.736 40.800 -0.037 0.000 0.973 58 D HN 0.034 nan 8.370 nan 0.000 0.460 59 L N 0.486 121.690 121.223 -0.033 0.000 2.187 59 L HA -0.141 4.199 4.340 -0.002 0.000 0.213 59 L C 2.257 179.177 176.870 0.083 0.000 1.100 59 L CA 1.046 55.897 54.840 0.019 0.000 0.765 59 L CB -0.469 41.569 42.059 -0.034 0.000 0.904 59 L HN 0.118 nan 8.230 nan 0.000 0.437 60 C N -1.244 118.095 119.300 0.065 0.000 2.906 60 C HA 0.214 4.673 4.460 -0.002 0.000 0.274 60 C C 0.793 175.805 174.990 0.037 0.000 1.257 60 C CA -0.830 58.234 59.018 0.075 0.000 1.695 60 C CB -1.247 26.544 27.740 0.085 0.000 1.958 60 C HN 0.647 nan 8.230 nan 0.000 0.619 61 D N 0.539 120.952 120.400 0.021 0.000 2.904 61 D HA -0.172 4.467 4.640 -0.002 0.000 0.231 61 D C -0.632 175.665 176.300 -0.006 0.000 1.185 61 D CA 0.313 54.319 54.000 0.010 0.000 0.783 61 D CB -0.716 40.096 40.800 0.021 0.000 0.961 61 D HN 0.217 nan 8.370 nan 0.000 0.409 62 L N 1.918 123.125 121.223 -0.027 0.000 2.828 62 L HA 0.618 4.958 4.340 -0.002 0.000 0.233 62 L C 1.335 178.142 176.870 -0.105 0.000 1.250 62 L CA 0.398 55.204 54.840 -0.055 0.000 1.125 62 L CB 0.660 42.688 42.059 -0.053 0.000 1.432 62 L HN 0.418 nan 8.230 nan 0.000 0.444 63 G N -1.371 107.371 108.800 -0.098 0.000 3.212 63 G HA2 0.451 4.410 3.960 -0.002 0.000 0.188 63 G HA3 0.451 4.410 3.960 -0.002 0.000 0.188 63 G C -0.718 174.064 174.900 -0.198 0.000 1.254 63 G CA -0.541 44.458 45.100 -0.168 0.000 0.957 63 G HN -0.027 nan 8.290 nan 0.000 0.596 64 F N 0.701 120.650 119.950 -0.002 0.000 2.429 64 F HA 0.494 5.020 4.527 -0.002 0.000 0.348 64 F C 0.856 176.656 175.800 -0.000 0.000 1.109 64 F CA 0.239 58.238 58.000 -0.002 0.000 1.232 64 F CB 1.307 40.305 39.000 -0.003 0.000 1.157 64 F HN -0.084 nan 8.300 nan 0.000 0.564 65 K N 1.506 122.019 120.400 0.189 0.000 2.464 65 K HA 0.630 4.949 4.320 -0.002 0.000 0.253 65 K C -1.001 175.654 176.600 0.091 0.000 0.933 65 K CA -0.793 55.558 56.287 0.107 0.000 0.801 65 K CB 2.395 34.931 32.500 0.061 0.000 1.271 65 K HN 0.744 nan 8.250 nan 0.000 0.430 66 S N -0.132 115.605 115.700 0.062 0.000 2.840 66 S HA 0.820 5.289 4.470 -0.002 0.000 0.307 66 S C 0.534 175.152 174.600 0.029 0.000 1.180 66 S CA -0.262 57.963 58.200 0.042 0.000 0.846 66 S CB 1.215 64.433 63.200 0.030 0.000 1.233 66 S HN 0.913 nan 8.310 nan 0.000 0.548 67 G N 1.242 110.054 108.800 0.020 0.000 2.594 67 G HA2 -0.334 3.626 3.960 -0.002 0.000 0.297 67 G HA3 -0.334 3.626 3.960 -0.002 0.000 0.297 67 G C 0.789 175.700 174.900 0.019 0.000 1.273 67 G CA 0.494 45.604 45.100 0.016 0.000 0.974 67 G HN 1.635 nan 8.290 nan 0.000 0.552 68 I N 0.626 121.207 120.570 0.018 0.000 2.315 68 I HA -0.173 3.996 4.170 -0.002 0.000 0.251 68 I C 2.215 178.346 176.117 0.023 0.000 1.125 68 I CA 2.757 64.068 61.300 0.020 0.000 1.392 68 I CB -0.379 37.633 38.000 0.019 0.000 1.065 68 I HN 0.487 nan 8.210 nan 0.000 0.424 69 D N 1.058 121.473 120.400 0.025 0.000 2.190 69 D HA -0.215 4.424 4.640 -0.002 0.000 0.200 69 D C 2.232 178.547 176.300 0.026 0.000 0.992 69 D CA 1.307 55.323 54.000 0.028 0.000 0.854 69 D CB -0.356 40.463 40.800 0.032 0.000 0.936 69 D HN 0.442 nan 8.370 nan 0.000 0.462 70 L N -0.112 121.126 121.223 0.024 0.000 2.131 70 L HA -0.123 4.216 4.340 -0.002 0.000 0.210 70 L C 2.382 179.261 176.870 0.014 0.000 1.092 70 L CA 0.597 55.448 54.840 0.019 0.000 0.759 70 L CB -0.332 41.738 42.059 0.018 0.000 0.903 70 L HN 0.067 nan 8.230 nan 0.000 0.435 71 L N -0.489 120.744 121.223 0.017 0.000 2.179 71 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 71 L C 2.464 179.349 176.870 0.024 0.000 1.096 71 L CA 1.064 55.915 54.840 0.018 0.000 0.779 71 L CB -0.283 41.788 42.059 0.020 0.000 0.922 71 L HN 0.160 nan 8.230 nan 0.000 0.443 72 K N -0.455 119.962 120.400 0.028 0.000 2.155 72 K HA -0.190 4.129 4.320 -0.002 0.000 0.203 72 K C 2.094 178.715 176.600 0.036 0.000 1.052 72 K CA 0.798 57.106 56.287 0.035 0.000 0.948 72 K CB -0.010 32.511 32.500 0.035 0.000 0.728 72 K HN 0.065 nan 8.250 nan 0.000 0.448 73 Q N 1.357 121.172 119.800 0.026 0.000 2.079 73 Q HA -0.151 4.188 4.340 -0.002 0.000 0.200 73 Q C 1.939 177.952 176.000 0.021 0.000 0.974 73 Q CA 1.562 57.378 55.803 0.022 0.000 0.840 73 Q CB -0.065 28.679 28.738 0.011 0.000 0.898 73 Q HN -0.013 nan 8.270 nan 0.000 0.430 74 R N -0.487 120.021 120.500 0.013 0.000 2.189 74 R HA 0.104 4.443 4.340 -0.002 0.000 0.223 74 R C 1.747 178.066 176.300 0.031 0.000 1.092 74 R CA 1.435 57.537 56.100 0.004 0.000 0.989 74 R CB -0.535 29.756 30.300 -0.015 0.000 0.876 74 R HN 0.211 nan 8.270 nan 0.000 0.457 75 S N -0.958 114.772 115.700 0.051 0.000 2.562 75 S HA -0.047 4.422 4.470 -0.002 0.000 0.221 75 S C 1.318 175.988 174.600 0.116 0.000 0.975 75 S CA 1.018 59.268 58.200 0.083 0.000 0.918 75 S CB 0.080 63.327 63.200 0.079 0.000 0.772 75 S HN 0.685 nan 8.310 nan 0.000 0.531 76 T N -0.724 113.889 114.554 0.098 0.000 3.085 76 T HA 0.122 4.471 4.350 -0.002 0.000 0.263 76 T C 0.607 175.407 174.700 0.167 0.000 1.127 76 T CA 0.099 62.273 62.100 0.124 0.000 1.103 76 T CB -0.314 68.608 68.868 0.089 0.000 0.921 76 T HN 0.025 nan 8.240 nan 0.000 0.510 77 V N 4.567 124.553 119.914 0.119 0.000 2.427 77 V HA 0.302 4.421 4.120 -0.002 0.000 0.268 77 V C 0.329 176.520 176.094 0.163 0.000 1.046 77 V CA -1.313 61.028 62.300 0.067 0.000 0.970 77 V CB -0.324 31.498 31.823 -0.002 0.000 1.001 77 V HN 0.572 nan 8.190 nan 0.000 0.476 78 W N 4.518 125.865 121.300 0.079 0.000 2.578 78 W HA 0.798 5.458 4.660 -0.001 0.000 0.364 78 W C -0.836 175.744 176.519 0.103 0.000 1.144 78 W CA -1.394 56.029 57.345 0.131 0.000 1.242 78 W CB 1.084 30.592 29.460 0.080 0.000 1.382 78 W HN 0.344 nan 8.180 nan 0.000 0.625 79 K N 1.216 121.817 120.400 0.335 0.000 2.426 79 K HA 0.567 4.886 4.320 -0.002 0.000 0.251 79 K C -1.505 175.176 176.600 0.134 0.000 0.941 79 K CA -1.125 55.214 56.287 0.087 0.000 0.808 79 K CB 2.755 35.374 32.500 0.199 0.000 1.265 79 K HN 0.274 nan 8.250 nan 0.000 0.432 80 L N 1.272 122.478 121.223 -0.029 0.000 2.307 80 L HA 0.368 4.707 4.340 -0.002 0.000 0.284 80 L C -0.193 176.601 176.870 -0.127 0.000 1.023 80 L CA 0.029 54.852 54.840 -0.028 0.000 0.810 80 L CB 1.806 43.906 42.059 0.068 0.000 1.231 80 L HN 0.672 nan 8.230 nan 0.000 0.423 81 S N 1.529 117.057 115.700 -0.287 0.000 2.576 81 S HA 0.218 4.687 4.470 -0.002 0.000 0.276 81 S C 1.113 175.571 174.600 -0.237 0.000 1.339 81 S CA 0.242 58.309 58.200 -0.221 0.000 1.039 81 S CB 0.616 63.540 63.200 -0.460 0.000 0.902 81 S HN 0.853 nan 8.310 nan 0.000 0.516 82 T N 0.409 114.833 114.554 -0.216 0.000 3.069 82 T HA 0.254 4.603 4.350 -0.002 0.000 0.252 82 T C 0.835 175.375 174.700 -0.268 0.000 1.053 82 T CA 0.399 62.354 62.100 -0.242 0.000 0.964 82 T CB -0.252 68.451 68.868 -0.275 0.000 1.005 82 T HN 0.806 nan 8.240 nan 0.000 0.532 83 S N -0.266 115.241 115.700 -0.322 0.000 2.691 83 S HA -0.167 4.302 4.470 -0.002 0.000 0.262 83 S C 0.379 174.884 174.600 -0.159 0.000 1.284 83 S CA 0.940 58.978 58.200 -0.270 0.000 1.372 83 S CB -1.903 61.209 63.200 -0.147 0.000 1.693 83 S HN 0.882 nan 8.310 nan 0.000 0.647 84 S N 0.628 116.217 115.700 -0.184 0.000 2.437 84 S HA 0.639 5.109 4.470 -0.002 0.000 0.305 84 S C 1.077 175.629 174.600 -0.080 0.000 1.109 84 S CA 0.090 58.214 58.200 -0.126 0.000 1.099 84 S CB 1.411 64.446 63.200 -0.275 0.000 1.004 84 S HN 0.294 nan 8.310 nan 0.000 0.475 85 S N 4.099 119.786 115.700 -0.022 0.000 2.348 85 S HA -0.094 4.375 4.470 -0.002 0.000 0.221 85 S C 1.653 176.259 174.600 0.011 0.000 1.033 85 S CA 1.120 59.316 58.200 -0.007 0.000 1.010 85 S CB -0.343 62.863 63.200 0.010 0.000 0.891 85 S HN 0.864 nan 8.310 nan 0.000 0.442 86 E N 0.493 120.718 120.200 0.041 0.000 2.153 86 E HA -0.118 4.232 4.350 -0.002 0.000 0.194 86 E C 2.001 178.645 176.600 0.072 0.000 0.988 86 E CA 0.670 57.112 56.400 0.070 0.000 0.811 86 E CB -0.199 29.571 29.700 0.115 0.000 0.746 86 E HN 0.238 nan 8.360 nan 0.000 0.466 87 L N 1.583 122.816 121.223 0.016 0.000 2.044 87 L HA -0.126 4.213 4.340 -0.002 0.000 0.205 87 L C 1.558 178.438 176.870 0.017 0.000 1.075 87 L CA 1.811 56.642 54.840 -0.016 0.000 0.747 87 L CB -0.300 41.615 42.059 -0.239 0.000 0.903 87 L HN -0.082 nan 8.230 nan 0.000 0.435 88 D N -1.268 119.125 120.400 -0.012 0.000 2.182 88 D HA -0.183 4.456 4.640 -0.002 0.000 0.201 88 D C 2.352 178.679 176.300 0.045 0.000 0.986 88 D CA 1.360 55.377 54.000 0.027 0.000 0.847 88 D CB -0.084 40.739 40.800 0.038 0.000 0.942 88 D HN 0.377 nan 8.370 nan 0.000 0.467 89 S N -0.230 115.492 115.700 0.038 0.000 2.338 89 S HA -0.111 4.358 4.470 -0.002 0.000 0.218 89 S C 2.135 176.771 174.600 0.061 0.000 1.032 89 S CA 0.967 59.190 58.200 0.038 0.000 0.999 89 S CB -0.375 62.844 63.200 0.033 0.000 0.905 89 S HN 0.045 nan 8.310 nan 0.000 0.439 90 V N 2.028 121.997 119.914 0.092 0.000 2.660 90 V HA -0.128 3.991 4.120 -0.002 0.000 0.257 90 V C 2.148 178.319 176.094 0.127 0.000 1.088 90 V CA 1.562 63.931 62.300 0.116 0.000 1.106 90 V CB -0.694 31.245 31.823 0.194 0.000 0.686 90 V HN 0.484 nan 8.190 nan 0.000 0.481 91 L N -0.004 121.304 121.223 0.142 0.000 2.554 91 L HA 0.244 4.583 4.340 -0.002 0.000 0.226 91 L C 1.703 178.621 176.870 0.081 0.000 1.137 91 L CA 0.834 55.744 54.840 0.117 0.000 0.863 91 L CB -0.381 41.720 42.059 0.070 0.000 0.985 91 L HN 0.532 nan 8.230 nan 0.000 0.451 92 G N -0.316 108.529 108.800 0.075 0.000 2.160 92 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.244 92 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.244 92 G C 0.744 175.701 174.900 0.097 0.000 1.022 92 G CA 0.194 45.347 45.100 0.089 0.000 0.741 92 G HN 0.611 nan 8.290 nan 0.000 0.508 93 G N -2.410 106.435 108.800 0.076 0.000 3.033 93 G HA2 0.555 4.515 3.960 -0.002 0.000 0.196 93 G HA3 0.555 4.515 3.960 -0.002 0.000 0.196 93 G C 1.339 176.360 174.900 0.201 0.000 1.078 93 G CA 1.131 46.286 45.100 0.091 0.000 0.805 93 G HN 2.724 nan 8.290 nan 0.000 0.472 94 G N -0.819 108.066 108.800 0.142 0.000 2.343 94 G HA2 0.497 4.456 3.960 -0.002 0.000 0.289 94 G HA3 0.497 4.456 3.960 -0.002 0.000 0.289 94 G C -0.968 173.909 174.900 -0.038 0.000 1.295 94 G CA -0.418 44.746 45.100 0.106 0.000 0.869 94 G HN 0.939 nan 8.290 nan 0.000 0.522 95 L N 1.127 122.292 121.223 -0.096 0.000 2.462 95 L HA 0.257 4.596 4.340 -0.002 0.000 0.272 95 L C 0.729 177.421 176.870 -0.297 0.000 1.166 95 L CA 0.086 54.803 54.840 -0.204 0.000 0.880 95 L CB 0.276 42.249 42.059 -0.143 0.000 1.142 95 L HN 0.452 nan 8.230 nan 0.000 0.473 96 E N 2.082 122.055 120.200 -0.379 0.000 2.313 96 E HA 0.192 4.541 4.350 -0.002 0.000 0.276 96 E C -0.097 176.252 176.600 -0.419 0.000 1.031 96 E CA -0.423 55.766 56.400 -0.351 0.000 0.857 96 E CB 1.272 30.846 29.700 -0.210 0.000 1.040 96 E HN 0.692 nan 8.360 nan 0.000 0.408 97 S N 2.570 117.895 115.700 -0.626 0.000 2.614 97 S HA 0.063 4.532 4.470 -0.002 0.000 0.265 97 S C 0.422 174.860 174.600 -0.269 0.000 1.303 97 S CA -0.539 57.284 58.200 -0.628 0.000 1.000 97 S CB 1.142 63.689 63.200 -1.088 0.000 0.935 97 S HN 0.731 nan 8.310 nan 0.000 0.551 98 Q N -1.106 118.605 119.800 -0.149 0.000 2.460 98 Q HA -0.147 4.192 4.340 -0.002 0.000 0.248 98 Q C -0.581 175.399 176.000 -0.034 0.000 0.847 98 Q CA 1.055 56.818 55.803 -0.067 0.000 1.214 98 Q CB -2.019 26.687 28.738 -0.053 0.000 1.523 98 Q HN 0.715 nan 8.270 nan 0.000 0.602 99 S N -0.943 114.739 115.700 -0.029 0.000 2.570 99 S HA 0.600 5.069 4.470 -0.002 0.000 0.270 99 S C -0.776 173.848 174.600 0.041 0.000 1.149 99 S CA -0.666 57.563 58.200 0.049 0.000 0.837 99 S CB 2.546 65.864 63.200 0.196 0.000 1.124 99 S HN 0.066 nan 8.310 nan 0.000 0.465 100 V N 2.487 122.450 119.914 0.081 0.000 2.350 100 V HA 0.458 4.577 4.120 -0.002 0.000 0.276 100 V C -0.154 176.021 176.094 0.134 0.000 1.028 100 V CA -0.251 62.089 62.300 0.067 0.000 0.860 100 V CB 1.249 33.094 31.823 0.038 0.000 0.990 100 V HN 0.915 nan 8.190 nan 0.000 0.453 101 T N 5.228 119.845 114.554 0.104 0.000 2.771 101 T HA 0.390 4.739 4.350 -0.002 0.000 0.281 101 T C -0.290 174.482 174.700 0.120 0.000 0.982 101 T CA -0.322 61.850 62.100 0.120 0.000 0.978 101 T CB 1.262 70.138 68.868 0.013 0.000 0.930 101 T HN 0.809 nan 8.240 nan 0.000 0.447 102 E N 2.591 122.843 120.200 0.088 0.000 2.183 102 E HA 0.448 4.797 4.350 -0.002 0.000 0.271 102 E C -1.404 175.224 176.600 0.045 0.000 0.919 102 E CA -0.743 55.737 56.400 0.133 0.000 0.781 102 E CB 0.809 30.608 29.700 0.164 0.000 1.140 102 E HN 0.430 nan 8.360 nan 0.000 0.402 103 F N 2.840 122.905 119.950 0.191 0.000 2.366 103 F HA 0.459 4.985 4.527 -0.001 0.000 0.366 103 F C 0.285 176.195 175.800 0.184 0.000 1.096 103 F CA -0.449 57.662 58.000 0.185 0.000 1.060 103 F CB 1.618 40.645 39.000 0.044 0.000 1.282 103 F HN 0.478 nan 8.300 nan 0.000 0.450 104 A N 2.359 125.398 122.820 0.365 0.000 2.295 104 A HA 0.940 5.259 4.320 -0.002 0.000 0.318 104 A C 0.149 177.850 177.584 0.195 0.000 1.134 104 A CA -0.084 52.144 52.037 0.319 0.000 0.827 104 A CB 0.884 20.137 19.000 0.422 0.000 1.136 104 A HN 0.913 nan 8.150 nan 0.000 0.493 105 G N -0.757 108.090 108.800 0.079 0.000 2.519 105 G HA2 0.611 4.570 3.960 -0.002 0.000 0.292 105 G HA3 0.611 4.570 3.960 -0.002 0.000 0.292 105 G C -0.534 174.293 174.900 -0.121 0.000 1.507 105 G CA 0.053 45.044 45.100 -0.180 0.000 0.806 105 G HN 1.880 nan 8.290 nan 0.000 0.523 106 V N -1.095 118.716 119.914 -0.171 0.000 3.185 106 V HA 0.657 4.776 4.120 -0.002 0.000 0.305 106 V C 0.552 176.602 176.094 -0.074 0.000 1.090 106 V CA -0.866 61.384 62.300 -0.085 0.000 1.107 106 V CB 0.199 32.037 31.823 0.025 0.000 1.061 106 V HN 0.570 nan 8.190 nan 0.000 0.480 107 F N 2.374 122.354 119.950 0.050 0.000 2.604 107 F HA 0.411 4.937 4.527 -0.002 0.000 0.393 107 F C 1.739 177.551 175.800 0.020 0.000 1.043 107 F CA 1.714 59.739 58.000 0.041 0.000 1.227 107 F CB -0.516 38.509 39.000 0.042 0.000 1.016 107 F HN 1.138 nan 8.300 nan 0.000 0.556 108 G N 1.432 110.354 108.800 0.202 0.000 2.155 108 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.257 108 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.257 108 G C 1.168 176.096 174.900 0.047 0.000 0.983 108 G CA 0.675 45.839 45.100 0.107 0.000 0.676 108 G HN 0.928 nan 8.290 nan 0.000 0.528 109 S N -0.969 114.746 115.700 0.024 0.000 2.515 109 S HA 0.376 4.846 4.470 -0.002 0.000 0.231 109 S C 2.114 176.716 174.600 0.003 0.000 0.987 109 S CA 1.358 59.546 58.200 -0.020 0.000 0.936 109 S CB 0.181 63.333 63.200 -0.079 0.000 0.766 109 S HN 2.338 nan 8.310 nan 0.000 0.528 110 G N 1.146 109.961 108.800 0.025 0.000 2.175 110 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.182 110 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.182 110 G C 0.712 175.624 174.900 0.019 0.000 1.003 110 G CA 0.108 45.229 45.100 0.035 0.000 0.666 110 G HN 0.436 nan 8.290 nan 0.000 0.506 111 K N 0.009 120.427 120.400 0.030 0.000 2.032 111 K HA -0.175 4.144 4.320 -0.002 0.000 0.218 111 K C 2.480 179.089 176.600 0.014 0.000 1.054 111 K CA 2.206 58.506 56.287 0.021 0.000 0.941 111 K CB -0.528 32.017 32.500 0.075 0.000 0.720 111 K HN 0.339 nan 8.250 nan 0.000 0.449 112 T N 1.554 116.160 114.554 0.086 0.000 2.788 112 T HA -0.136 4.213 4.350 -0.002 0.000 0.268 112 T C 1.880 176.714 174.700 0.224 0.000 1.044 112 T CA 1.106 63.322 62.100 0.194 0.000 1.139 112 T CB -0.124 68.864 68.868 0.200 0.000 0.867 112 T HN 0.199 nan 8.240 nan 0.000 0.454 113 Q N 0.736 120.577 119.800 0.068 0.000 2.061 113 Q HA 0.006 4.345 4.340 -0.002 0.000 0.204 113 Q C 2.440 178.459 176.000 0.031 0.000 0.984 113 Q CA 1.239 57.059 55.803 0.029 0.000 0.846 113 Q CB -0.678 28.058 28.738 -0.003 0.000 0.902 113 Q HN 0.554 nan 8.270 nan 0.000 0.421 114 I N 0.204 120.720 120.570 -0.090 0.000 2.286 114 I HA -0.275 3.894 4.170 -0.002 0.000 0.248 114 I C 2.165 178.173 176.117 -0.180 0.000 1.115 114 I CA 0.809 61.947 61.300 -0.270 0.000 1.392 114 I CB -0.274 37.328 38.000 -0.662 0.000 1.065 114 I HN 0.191 nan 8.210 nan 0.000 0.418 115 M N -0.260 119.304 119.600 -0.060 0.000 2.099 115 M HA -0.185 4.294 4.480 -0.002 0.000 0.262 115 M C 2.344 178.734 176.300 0.150 0.000 1.067 115 M CA 1.942 57.240 55.300 -0.002 0.000 1.124 115 M CB -1.639 30.951 32.600 -0.016 0.000 1.353 115 M HN 0.225 nan 8.290 nan 0.000 0.410 116 H N -0.236 118.946 119.070 0.187 0.000 2.293 116 H HA -0.169 4.386 4.556 -0.002 0.000 0.300 116 H C 2.145 177.529 175.328 0.093 0.000 1.082 116 H CA 2.141 58.298 56.048 0.182 0.000 1.308 116 H CB -0.359 29.443 29.762 0.067 0.000 1.375 116 H HN 0.310 nan 8.280 nan 0.000 0.495 117 Q N 0.423 120.318 119.800 0.159 0.000 2.152 117 Q HA -0.143 4.196 4.340 -0.002 0.000 0.206 117 Q C 2.208 178.245 176.000 0.062 0.000 0.985 117 Q CA 1.990 57.840 55.803 0.078 0.000 0.863 117 Q CB -0.237 28.501 28.738 0.000 0.000 0.904 117 Q HN 0.324 nan 8.270 nan 0.000 0.422 118 S N -1.203 114.515 115.700 0.030 0.000 2.383 118 S HA -0.121 4.348 4.470 -0.002 0.000 0.227 118 S C 1.960 176.608 174.600 0.080 0.000 1.026 118 S CA 1.004 59.221 58.200 0.027 0.000 0.981 118 S CB -0.422 62.764 63.200 -0.023 0.000 0.818 118 S HN 0.556 nan 8.310 nan 0.000 0.472 119 C N 0.910 120.272 119.300 0.104 0.000 2.435 119 C HA 0.053 4.512 4.460 -0.002 0.000 0.279 119 C C 2.600 177.649 174.990 0.098 0.000 1.321 119 C CA 0.175 59.263 59.018 0.116 0.000 1.752 119 C CB -1.220 26.616 27.740 0.161 0.000 1.959 119 C HN 0.392 nan 8.230 nan 0.000 0.500 120 V N 1.836 121.813 119.914 0.105 0.000 2.283 120 V HA -0.152 3.968 4.120 -0.002 0.000 0.243 120 V C 2.125 178.283 176.094 0.106 0.000 1.039 120 V CA 1.953 64.308 62.300 0.093 0.000 1.016 120 V CB -0.680 31.205 31.823 0.103 0.000 0.650 120 V HN 0.472 nan 8.190 nan 0.000 0.449 121 N N 0.243 119.044 118.700 0.169 0.000 2.272 121 N HA -0.118 4.621 4.740 -0.002 0.000 0.185 121 N C 1.696 177.324 175.510 0.198 0.000 1.014 121 N CA 0.877 54.111 53.050 0.307 0.000 0.870 121 N CB -0.453 38.232 38.487 0.329 0.000 0.975 121 N HN 0.339 nan 8.380 nan 0.000 0.433 122 L N 0.590 121.886 121.223 0.122 0.000 2.191 122 L HA -0.110 4.229 4.340 -0.002 0.000 0.212 122 L C 1.022 177.899 176.870 0.011 0.000 1.103 122 L CA 1.369 56.259 54.840 0.083 0.000 0.769 122 L CB -0.072 42.041 42.059 0.090 0.000 0.908 122 L HN 0.171 nan 8.230 nan 0.000 0.438 123 Q N -0.482 119.316 119.800 -0.003 0.000 2.403 123 Q HA 0.036 4.375 4.340 -0.002 0.000 0.203 123 Q C 0.214 176.155 176.000 -0.098 0.000 0.932 123 Q CA 0.145 55.919 55.803 -0.047 0.000 0.945 123 Q CB -0.359 28.356 28.738 -0.039 0.000 1.045 123 Q HN 0.337 nan 8.270 nan 0.000 0.511 124 N N 1.961 120.574 118.700 -0.145 0.000 2.609 124 N HA 0.107 4.847 4.740 -0.002 0.000 0.234 124 N C -1.854 173.520 175.510 -0.226 0.000 1.001 124 N CA -2.083 50.783 53.050 -0.305 0.000 0.926 124 N CB 1.291 39.339 38.487 -0.733 0.000 1.130 124 N HN -0.160 nan 8.380 nan 0.000 0.510 125 P HA -0.176 nan 4.420 nan 0.000 0.218 125 P C 0.453 177.748 177.300 -0.008 0.000 1.146 125 P CA 1.174 64.236 63.100 -0.063 0.000 0.820 125 P CB 0.551 32.223 31.700 -0.046 0.000 0.778 126 E N -0.969 119.196 120.200 -0.057 0.000 2.347 126 E HA -0.031 4.318 4.350 -0.002 0.000 0.196 126 E C 1.787 178.566 176.600 0.299 0.000 1.008 126 E CA 0.581 57.029 56.400 0.081 0.000 0.852 126 E CB -0.488 29.224 29.700 0.020 0.000 0.783 126 E HN 0.530 nan 8.360 nan 0.000 0.505 127 F N 0.005 119.915 119.950 -0.068 0.000 2.765 127 F HA 0.060 4.587 4.527 -0.001 0.000 0.302 127 F C 0.413 175.822 175.800 -0.652 0.000 1.111 127 F CA -0.586 57.237 58.000 -0.295 0.000 1.359 127 F CB 0.525 39.434 39.000 -0.151 0.000 1.097 127 F HN -0.125 nan 8.300 nan 0.000 0.577 128 L N 1.223 122.360 121.223 -0.143 0.000 2.255 128 L HA 0.236 4.576 4.340 -0.002 0.000 0.289 128 L C -0.673 176.284 176.870 0.145 0.000 1.046 128 L CA -0.162 54.657 54.840 -0.036 0.000 0.816 128 L CB 0.083 42.137 42.059 -0.008 0.000 1.197 128 L HN -0.166 nan 8.230 nan 0.000 0.427 129 F N 4.667 124.870 119.950 0.421 0.000 2.408 129 F HA 0.637 5.163 4.527 -0.002 0.000 0.344 129 F C 0.093 176.160 175.800 0.445 0.000 1.112 129 F CA -1.147 57.028 58.000 0.292 0.000 1.096 129 F CB 0.386 39.496 39.000 0.183 0.000 1.129 129 F HN 0.422 nan 8.300 nan 0.000 0.486 130 Y N -1.190 119.311 120.300 0.336 0.000 2.677 130 Y HA 0.430 4.979 4.550 -0.002 0.000 0.334 130 Y C -1.517 174.482 175.900 0.166 0.000 1.196 130 Y CA -1.803 56.449 58.100 0.253 0.000 1.059 130 Y CB 0.844 39.445 38.460 0.236 0.000 1.315 130 Y HN 0.384 nan 8.280 nan 0.000 0.455 131 D N 1.802 122.377 120.400 0.293 0.000 2.374 131 D HA 0.134 4.773 4.640 -0.002 0.000 0.240 131 D C 0.370 176.805 176.300 0.226 0.000 1.229 131 D CA 0.158 54.253 54.000 0.158 0.000 0.895 131 D CB 0.870 41.757 40.800 0.145 0.000 1.046 131 D HN 0.749 nan 8.370 nan 0.000 0.498 132 E N 2.096 122.347 120.200 0.085 0.000 2.492 132 E HA -0.224 4.125 4.350 -0.002 0.000 0.204 132 E C 0.817 177.508 176.600 0.151 0.000 1.073 132 E CA 0.585 57.081 56.400 0.161 0.000 0.887 132 E CB 0.375 30.082 29.700 0.012 0.000 0.813 132 E HN 0.450 nan 8.360 nan 0.000 0.562 133 E N -0.290 119.982 120.200 0.120 0.000 2.276 133 E HA 0.065 4.414 4.350 -0.002 0.000 0.193 133 E C 1.470 178.128 176.600 0.096 0.000 0.983 133 E CA 0.809 57.263 56.400 0.089 0.000 0.861 133 E CB 0.253 29.992 29.700 0.065 0.000 0.817 133 E HN 0.187 nan 8.360 nan 0.000 0.485 134 A N -0.432 122.463 122.820 0.125 0.000 2.140 134 A HA 0.314 4.633 4.320 -0.002 0.000 0.209 134 A C 0.138 177.792 177.584 0.117 0.000 1.181 134 A CA 0.027 52.131 52.037 0.112 0.000 0.824 134 A CB 0.818 19.886 19.000 0.114 0.000 0.879 134 A HN 0.037 nan 8.150 nan 0.000 0.480 135 V N 2.119 122.132 119.914 0.165 0.000 2.409 135 V HA 0.348 4.467 4.120 -0.002 0.000 0.290 135 V C 0.190 176.327 176.094 0.071 0.000 1.017 135 V CA -0.483 61.861 62.300 0.073 0.000 0.841 135 V CB 1.216 33.041 31.823 0.004 0.000 1.003 135 V HN 0.493 nan 8.190 nan 0.000 0.426 136 S N 4.272 119.973 115.700 0.002 0.000 2.600 136 S HA 0.313 4.782 4.470 -0.002 0.000 0.265 136 S C 0.965 175.535 174.600 -0.050 0.000 1.325 136 S CA -0.527 57.684 58.200 0.020 0.000 1.002 136 S CB 1.092 64.292 63.200 -0.000 0.000 0.921 136 S HN 0.664 nan 8.310 nan 0.000 0.554 137 K N 1.038 121.449 120.400 0.018 0.000 2.097 137 K HA -0.039 4.280 4.320 -0.002 0.000 0.206 137 K C 2.290 178.837 176.600 -0.089 0.000 1.049 137 K CA 1.193 57.476 56.287 -0.007 0.000 0.933 137 K CB -0.872 31.652 32.500 0.039 0.000 0.717 137 K HN 0.817 nan 8.250 nan 0.000 0.442 138 G N 1.355 110.114 108.800 -0.068 0.000 2.432 138 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.219 138 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.219 138 G C 1.303 176.135 174.900 -0.113 0.000 1.135 138 G CA 0.578 45.632 45.100 -0.076 0.000 0.767 138 G HN 0.377 nan 8.290 nan 0.000 0.550 139 E N 0.208 120.321 120.200 -0.145 0.000 2.268 139 E HA -0.059 4.290 4.350 -0.002 0.000 0.195 139 E C 1.822 178.261 176.600 -0.268 0.000 0.995 139 E CA 1.090 57.388 56.400 -0.170 0.000 0.836 139 E CB 0.065 29.669 29.700 -0.160 0.000 0.763 139 E HN 0.404 nan 8.360 nan 0.000 0.491 140 V N -2.018 117.679 119.914 -0.361 0.000 3.006 140 V HA 0.553 4.672 4.120 -0.002 0.000 0.357 140 V C 0.174 176.094 176.094 -0.289 0.000 1.377 140 V CA -0.190 61.831 62.300 -0.464 0.000 1.198 140 V CB 0.306 31.672 31.823 -0.762 0.000 1.216 140 V HN 0.172 nan 8.190 nan 0.000 0.520 141 A N 0.099 122.805 122.820 -0.190 0.000 2.309 141 A HA 0.641 4.960 4.320 -0.002 0.000 0.298 141 A C 0.651 178.173 177.584 -0.102 0.000 1.165 141 A CA -0.213 51.749 52.037 -0.124 0.000 0.821 141 A CB 0.454 19.400 19.000 -0.089 0.000 1.102 141 A HN 0.647 nan 8.150 nan 0.000 0.500 142 Q N -0.088 119.661 119.800 -0.085 0.000 2.460 142 Q HA -0.120 4.219 4.340 -0.002 0.000 0.311 142 Q C -2.247 173.715 176.000 -0.064 0.000 1.396 142 Q CA 0.561 56.325 55.803 -0.065 0.000 0.838 142 Q CB -1.552 27.156 28.738 -0.049 0.000 1.140 142 Q HN 0.736 nan 8.270 nan 0.000 0.415 143 P HA 0.107 nan 4.420 nan 0.000 0.271 143 P C -0.421 176.869 177.300 -0.017 0.000 1.216 143 P CA 0.411 63.468 63.100 -0.071 0.000 0.776 143 P CB 0.880 32.505 31.700 -0.126 0.000 0.881 144 K N 1.287 121.706 120.400 0.032 0.000 2.385 144 K HA 0.765 5.084 4.320 -0.002 0.000 0.248 144 K C -0.663 176.007 176.600 0.118 0.000 0.955 144 K CA -0.937 55.396 56.287 0.077 0.000 0.816 144 K CB 2.532 35.135 32.500 0.171 0.000 1.250 144 K HN 0.480 nan 8.250 nan 0.000 0.434 145 A N 1.271 124.165 122.820 0.122 0.000 2.356 145 A HA 0.699 5.018 4.320 -0.002 0.000 0.323 145 A C -1.079 176.614 177.584 0.182 0.000 1.119 145 A CA -0.681 51.435 52.037 0.132 0.000 0.790 145 A CB 1.324 20.385 19.000 0.101 0.000 1.273 145 A HN 0.360 nan 8.150 nan 0.000 0.452 146 V N 1.475 121.470 119.914 0.134 0.000 2.487 146 V HA 0.351 4.470 4.120 -0.002 0.000 0.298 146 V C -1.312 174.819 176.094 0.061 0.000 1.028 146 V CA -0.290 62.078 62.300 0.112 0.000 0.860 146 V CB 1.303 33.156 31.823 0.049 0.000 0.991 146 V HN 0.804 nan 8.190 nan 0.000 0.427 147 Y N 5.431 125.649 120.300 -0.136 0.000 2.376 147 Y HA 0.592 5.141 4.550 -0.002 0.000 0.326 147 Y C -0.109 175.651 175.900 -0.233 0.000 0.970 147 Y CA -0.720 57.262 58.100 -0.196 0.000 1.248 147 Y CB 1.271 39.519 38.460 -0.353 0.000 1.117 147 Y HN 0.548 nan 8.280 nan 0.000 0.476 148 I N 5.669 126.219 120.570 -0.032 0.000 2.287 148 I HA 0.110 4.279 4.170 -0.002 0.000 0.290 148 I C -0.601 175.551 176.117 0.058 0.000 1.069 148 I CA -0.263 61.017 61.300 -0.034 0.000 1.237 148 I CB 0.518 38.525 38.000 0.011 0.000 1.418 148 I HN 0.584 nan 8.210 nan 0.000 0.481 149 D N 4.497 124.971 120.400 0.123 0.000 2.347 149 D HA 0.135 4.774 4.640 -0.002 0.000 0.235 149 D C 0.747 177.073 176.300 0.044 0.000 1.149 149 D CA 0.001 54.120 54.000 0.198 0.000 0.850 149 D CB 1.428 42.342 40.800 0.189 0.000 1.061 149 D HN 0.366 nan 8.370 nan 0.000 0.487 150 T N 2.581 117.175 114.554 0.067 0.000 3.044 150 T HA -0.013 4.336 4.350 -0.002 0.000 0.255 150 T C 1.241 175.954 174.700 0.023 0.000 1.073 150 T CA 0.489 62.603 62.100 0.023 0.000 1.125 150 T CB 0.250 69.153 68.868 0.057 0.000 0.908 150 T HN 0.356 nan 8.240 nan 0.000 0.480 151 E N 0.454 120.700 120.200 0.077 0.000 2.250 151 E HA 0.187 4.536 4.350 -0.002 0.000 0.192 151 E C 1.590 178.236 176.600 0.076 0.000 0.986 151 E CA 0.636 57.091 56.400 0.091 0.000 0.849 151 E CB -0.031 29.748 29.700 0.132 0.000 0.797 151 E HN 0.503 nan 8.360 nan 0.000 0.482 152 G N 1.801 110.642 108.800 0.069 0.000 2.132 152 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.228 152 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.228 152 G C 0.747 175.707 174.900 0.101 0.000 1.000 152 G CA 0.737 45.874 45.100 0.061 0.000 0.693 152 G HN 0.309 nan 8.290 nan 0.000 0.515 153 T N -2.125 112.517 114.554 0.148 0.000 3.214 153 T HA 0.522 4.871 4.350 -0.002 0.000 0.264 153 T C 0.414 175.232 174.700 0.197 0.000 1.012 153 T CA -0.371 61.815 62.100 0.143 0.000 0.901 153 T CB 0.149 69.103 68.868 0.143 0.000 1.070 153 T HN 0.738 nan 8.240 nan 0.000 0.561 154 F N 3.482 123.452 119.950 0.033 0.000 2.467 154 F HA 0.518 5.044 4.527 -0.002 0.000 0.362 154 F C 0.077 175.900 175.800 0.038 0.000 1.090 154 F CA -1.301 56.666 58.000 -0.056 0.000 1.202 154 F CB 0.507 39.269 39.000 -0.396 0.000 1.113 154 F HN -0.082 nan 8.300 nan 0.000 0.541 155 R N 8.471 128.651 120.500 -0.532 0.000 2.358 155 R HA 0.225 4.565 4.340 -0.002 0.000 0.309 155 R C -2.013 173.913 176.300 -0.625 0.000 1.026 155 R CA -1.952 53.859 56.100 -0.481 0.000 0.909 155 R CB 0.996 31.098 30.300 -0.331 0.000 1.153 155 R HN 0.419 nan 8.270 nan 0.000 0.515 156 P HA -0.175 nan 4.420 nan 0.000 0.218 156 P C 0.242 177.431 177.300 -0.185 0.000 1.148 156 P CA 1.289 64.199 63.100 -0.318 0.000 0.822 156 P CB 0.593 32.236 31.700 -0.096 0.000 0.784 157 E N 0.072 120.174 120.200 -0.163 0.000 2.077 157 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 157 E C 2.288 178.824 176.600 -0.107 0.000 0.989 157 E CA 0.973 57.308 56.400 -0.109 0.000 0.800 157 E CB -0.650 28.994 29.700 -0.093 0.000 0.746 157 E HN 0.050 nan 8.360 nan 0.000 0.452 158 R N 0.714 121.118 120.500 -0.159 0.000 2.120 158 R HA -0.050 4.289 4.340 -0.002 0.000 0.234 158 R C 1.853 178.114 176.300 -0.064 0.000 1.123 158 R CA 0.954 56.967 56.100 -0.145 0.000 0.975 158 R CB -0.323 29.797 30.300 -0.301 0.000 0.866 158 R HN 0.167 nan 8.270 nan 0.000 0.446 159 I N 0.017 120.552 120.570 -0.059 0.000 2.202 159 I HA -0.233 3.937 4.170 -0.002 0.000 0.242 159 I C 1.929 178.046 176.117 0.000 0.000 1.091 159 I CA 1.236 62.540 61.300 0.006 0.000 1.368 159 I CB -0.787 37.206 38.000 -0.011 0.000 1.058 159 I HN 0.198 nan 8.210 nan 0.000 0.410 160 M N -0.060 119.523 119.600 -0.029 0.000 2.080 160 M HA -0.248 4.231 4.480 -0.002 0.000 0.260 160 M C 2.263 178.547 176.300 -0.026 0.000 1.068 160 M CA 1.666 56.948 55.300 -0.031 0.000 1.109 160 M CB -1.362 31.212 32.600 -0.044 0.000 1.342 160 M HN 0.350 nan 8.290 nan 0.000 0.405 161 Q N 0.170 119.964 119.800 -0.011 0.000 2.050 161 Q HA -0.135 4.205 4.340 -0.002 0.000 0.202 161 Q C 2.066 178.142 176.000 0.126 0.000 0.980 161 Q CA 1.452 57.276 55.803 0.035 0.000 0.840 161 Q CB 0.015 28.790 28.738 0.062 0.000 0.898 161 Q HN 0.480 nan 8.270 nan 0.000 0.424 162 M N -0.189 119.469 119.600 0.098 0.000 2.159 162 M HA -0.145 4.335 4.480 -0.002 0.000 0.263 162 M C 2.318 178.683 176.300 0.107 0.000 1.063 162 M CA 1.406 56.779 55.300 0.121 0.000 1.110 162 M CB -0.287 32.366 32.600 0.089 0.000 1.374 162 M HN 0.342 nan 8.290 nan 0.000 0.411 163 A N 1.359 124.212 122.820 0.055 0.000 1.855 163 A HA -0.207 4.112 4.320 -0.002 0.000 0.215 163 A C 1.988 179.570 177.584 -0.004 0.000 1.191 163 A CA 1.931 53.983 52.037 0.025 0.000 0.613 163 A CB -0.921 18.080 19.000 0.001 0.000 0.829 163 A HN 0.666 nan 8.150 nan 0.000 0.442 164 E N -0.720 119.445 120.200 -0.057 0.000 2.049 164 E HA -0.300 4.049 4.350 -0.002 0.000 0.198 164 E C 1.638 178.156 176.600 -0.137 0.000 1.007 164 E CA 1.546 57.864 56.400 -0.137 0.000 0.809 164 E CB -0.899 28.655 29.700 -0.242 0.000 0.749 164 E HN 0.723 nan 8.360 nan 0.000 0.450 165 H N 0.227 119.303 119.070 0.008 0.000 2.543 165 H HA 0.103 4.658 4.556 -0.001 0.000 0.286 165 H C 1.591 176.937 175.328 0.030 0.000 1.037 165 H CA 1.218 57.276 56.048 0.018 0.000 1.250 165 H CB 0.186 29.961 29.762 0.021 0.000 1.373 165 H HN 0.425 nan 8.280 nan 0.000 0.580 166 A N -0.703 122.186 122.820 0.114 0.000 2.252 166 A HA 0.394 4.713 4.320 -0.002 0.000 0.213 166 A C 2.064 179.657 177.584 0.014 0.000 1.188 166 A CA 0.828 52.917 52.037 0.086 0.000 0.863 166 A CB 0.319 19.377 19.000 0.097 0.000 0.893 166 A HN 0.406 nan 8.150 nan 0.000 0.495 167 G N -0.644 108.152 108.800 -0.006 0.000 2.195 167 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.246 167 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.246 167 G C 0.214 175.084 174.900 -0.050 0.000 0.984 167 G CA 0.228 45.310 45.100 -0.031 0.000 0.633 167 G HN 0.441 nan 8.290 nan 0.000 0.525 168 I N 1.312 121.851 120.570 -0.052 0.000 2.662 168 I HA 0.323 4.492 4.170 -0.002 0.000 0.291 168 I C 0.441 176.529 176.117 -0.047 0.000 1.046 168 I CA -0.453 60.811 61.300 -0.060 0.000 1.361 168 I CB 0.870 38.834 38.000 -0.060 0.000 1.429 168 I HN 0.124 nan 8.210 nan 0.000 0.558 169 D N 3.694 124.066 120.400 -0.048 0.000 2.325 169 D HA 0.167 4.806 4.640 -0.002 0.000 0.251 169 D C 1.153 177.430 176.300 -0.038 0.000 1.196 169 D CA 0.093 54.067 54.000 -0.044 0.000 0.866 169 D CB 1.530 42.304 40.800 -0.043 0.000 1.101 169 D HN 0.619 nan 8.370 nan 0.000 0.476 170 G N 3.212 111.991 108.800 -0.036 0.000 2.491 170 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.218 170 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.218 170 G C 1.288 176.172 174.900 -0.027 0.000 1.180 170 G CA 0.987 46.070 45.100 -0.028 0.000 0.774 170 G HN 0.555 nan 8.290 nan 0.000 0.562 171 Q N 0.321 120.102 119.800 -0.033 0.000 2.234 171 Q HA -0.069 4.270 4.340 -0.002 0.000 0.206 171 Q C 2.509 178.484 176.000 -0.042 0.000 0.980 171 Q CA 2.076 57.858 55.803 -0.035 0.000 0.869 171 Q CB -0.787 27.930 28.738 -0.036 0.000 0.912 171 Q HN 0.433 nan 8.270 nan 0.000 0.436 172 T N -0.739 113.789 114.554 -0.042 0.000 2.867 172 T HA -0.062 4.287 4.350 -0.002 0.000 0.268 172 T C 1.696 176.366 174.700 -0.051 0.000 1.057 172 T CA 1.183 63.254 62.100 -0.049 0.000 1.136 172 T CB -0.156 68.683 68.868 -0.048 0.000 0.874 172 T HN 0.111 nan 8.240 nan 0.000 0.466 173 V N 1.234 121.127 119.914 -0.034 0.000 2.323 173 V HA -0.069 4.050 4.120 -0.002 0.000 0.244 173 V C 2.403 178.480 176.094 -0.029 0.000 1.041 173 V CA 1.096 63.384 62.300 -0.020 0.000 1.025 173 V CB -0.613 31.216 31.823 0.010 0.000 0.656 173 V HN 0.303 nan 8.190 nan 0.000 0.451 174 L N 0.241 121.450 121.223 -0.023 0.000 2.046 174 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 174 L C 2.143 178.947 176.870 -0.110 0.000 1.077 174 L CA 1.834 56.657 54.840 -0.030 0.000 0.747 174 L CB -1.112 40.940 42.059 -0.011 0.000 0.896 174 L HN 0.344 nan 8.230 nan 0.000 0.432 175 D N -0.649 119.683 120.400 -0.113 0.000 2.264 175 D HA -0.114 4.525 4.640 -0.002 0.000 0.208 175 D C 0.967 177.120 176.300 -0.245 0.000 0.966 175 D CA 0.912 54.815 54.000 -0.161 0.000 0.864 175 D CB -0.159 40.574 40.800 -0.112 0.000 0.933 175 D HN 0.429 nan 8.370 nan 0.000 0.499 176 N N -0.863 117.716 118.700 -0.202 0.000 2.328 176 N HA 0.092 4.831 4.740 -0.002 0.000 0.247 176 N C -0.969 174.409 175.510 -0.220 0.000 1.165 176 N CA 0.037 52.956 53.050 -0.218 0.000 0.873 176 N CB 1.160 39.583 38.487 -0.107 0.000 1.125 176 N HN -0.191 nan 8.380 nan 0.000 0.513 177 T N 0.370 114.746 114.554 -0.297 0.000 2.881 177 T HA 0.365 4.714 4.350 -0.002 0.000 0.291 177 T C -0.854 173.646 174.700 -0.333 0.000 0.990 177 T CA -0.486 61.497 62.100 -0.195 0.000 0.976 177 T CB 0.705 69.527 68.868 -0.076 0.000 0.970 177 T HN -0.054 nan 8.240 nan 0.000 0.438 178 F N 2.186 122.064 119.950 -0.120 0.000 2.404 178 F HA 0.567 5.093 4.527 -0.001 0.000 0.345 178 F C 0.280 175.927 175.800 -0.256 0.000 1.110 178 F CA -0.817 57.086 58.000 -0.161 0.000 1.130 178 F CB 1.130 40.057 39.000 -0.120 0.000 1.129 178 F HN 0.167 nan 8.300 nan 0.000 0.500 179 V N 3.050 122.846 119.914 -0.196 0.000 2.448 179 V HA 0.779 4.898 4.120 -0.002 0.000 0.295 179 V C -0.370 175.521 176.094 -0.338 0.000 1.025 179 V CA -0.885 61.174 62.300 -0.401 0.000 0.859 179 V CB 1.505 32.842 31.823 -0.811 0.000 0.988 179 V HN 0.861 nan 8.190 nan 0.000 0.431 180 A N 4.348 126.912 122.820 -0.426 0.000 2.311 180 A HA 0.804 5.123 4.320 -0.002 0.000 0.306 180 A C -0.418 176.827 177.584 -0.564 0.000 1.189 180 A CA -0.785 50.800 52.037 -0.753 0.000 0.791 180 A CB 1.007 19.079 19.000 -1.547 0.000 1.172 180 A HN 0.750 nan 8.150 nan 0.000 0.481 181 R N 2.351 122.642 120.500 -0.348 0.000 2.210 181 R HA 0.579 4.918 4.340 -0.002 0.000 0.338 181 R C -0.126 176.101 176.300 -0.121 0.000 1.062 181 R CA 0.386 56.344 56.100 -0.236 0.000 0.902 181 R CB 0.315 30.486 30.300 -0.215 0.000 1.050 181 R HN 0.838 nan 8.270 nan 0.000 0.461 182 A N 4.472 127.240 122.820 -0.087 0.000 2.305 182 A HA 0.388 4.707 4.320 -0.002 0.000 0.322 182 A C -0.795 176.684 177.584 -0.175 0.000 1.187 182 A CA -0.554 51.541 52.037 0.096 0.000 0.825 182 A CB 0.447 19.570 19.000 0.205 0.000 1.164 182 A HN 0.898 nan 8.150 nan 0.000 0.498 183 Y N 1.369 121.722 120.300 0.090 0.000 2.467 183 Y HA 0.163 4.712 4.550 -0.001 0.000 0.250 183 Y C 0.961 176.853 175.900 -0.014 0.000 1.155 183 Y CA 0.337 58.460 58.100 0.038 0.000 1.249 183 Y CB 0.379 38.858 38.460 0.031 0.000 1.146 183 Y HN 0.857 nan 8.280 nan 0.000 0.524 184 N N -2.363 116.378 118.700 0.069 0.000 3.046 184 N HA 0.057 4.796 4.740 -0.002 0.000 0.243 184 N C 0.349 175.760 175.510 -0.164 0.000 1.452 184 N CA 0.207 53.225 53.050 -0.053 0.000 0.882 184 N CB 1.096 39.552 38.487 -0.052 0.000 1.425 184 N HN -0.076 nan 8.380 nan 0.000 0.517 185 S N -0.414 115.085 115.700 -0.335 0.000 2.400 185 S HA -0.185 4.284 4.470 -0.002 0.000 0.232 185 S C 0.830 175.229 174.600 -0.335 0.000 1.025 185 S CA 1.444 59.290 58.200 -0.590 0.000 0.993 185 S CB -0.426 62.066 63.200 -1.180 0.000 0.808 185 S HN 0.539 nan 8.310 nan 0.000 0.478 186 D N 1.659 121.937 120.400 -0.203 0.000 2.097 186 D HA -0.019 4.620 4.640 -0.002 0.000 0.195 186 D C 2.065 178.270 176.300 -0.158 0.000 0.989 186 D CA 1.410 55.329 54.000 -0.134 0.000 0.827 186 D CB -0.333 40.409 40.800 -0.096 0.000 0.966 186 D HN 0.455 nan 8.370 nan 0.000 0.456 187 M N 0.487 119.989 119.600 -0.163 0.000 2.086 187 M HA -0.186 4.293 4.480 -0.002 0.000 0.261 187 M C 2.406 178.609 176.300 -0.161 0.000 1.067 187 M CA 1.241 56.377 55.300 -0.273 0.000 1.116 187 M CB -0.333 32.184 32.600 -0.139 0.000 1.348 187 M HN -0.020 nan 8.290 nan 0.000 0.407 188 Q N 0.770 120.557 119.800 -0.020 0.000 2.077 188 Q HA -0.234 4.105 4.340 -0.002 0.000 0.206 188 Q C 1.960 177.967 176.000 0.012 0.000 0.989 188 Q CA 1.948 57.788 55.803 0.062 0.000 0.853 188 Q CB -0.098 28.597 28.738 -0.072 0.000 0.907 188 Q HN 0.522 nan 8.270 nan 0.000 0.418 189 M N -0.239 119.276 119.600 -0.142 0.000 2.099 189 M HA -0.144 4.335 4.480 -0.002 0.000 0.262 189 M C 2.215 178.543 176.300 0.047 0.000 1.067 189 M CA 0.883 56.139 55.300 -0.073 0.000 1.124 189 M CB -0.245 32.313 32.600 -0.070 0.000 1.353 189 M HN 0.324 nan 8.290 nan 0.000 0.410 190 L N 0.182 121.375 121.223 -0.051 0.000 2.017 190 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 190 L C 2.029 178.891 176.870 -0.014 0.000 1.073 190 L CA 1.941 56.733 54.840 -0.080 0.000 0.745 190 L CB -0.887 41.045 42.059 -0.211 0.000 0.894 190 L HN 0.169 nan 8.230 nan 0.000 0.432 191 F N -0.345 119.616 119.950 0.019 0.000 2.120 191 F HA -0.310 4.216 4.527 -0.001 0.000 0.300 191 F C 2.462 178.281 175.800 0.031 0.000 1.095 191 F CA 0.984 58.993 58.000 0.015 0.000 1.249 191 F CB -0.531 38.477 39.000 0.014 0.000 0.995 191 F HN 0.273 nan 8.300 nan 0.000 0.480 192 A N 0.196 123.182 122.820 0.277 0.000 1.902 192 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 192 A C 1.954 179.629 177.584 0.153 0.000 1.181 192 A CA 1.832 54.001 52.037 0.221 0.000 0.623 192 A CB -0.724 18.469 19.000 0.322 0.000 0.818 192 A HN 0.450 nan 8.150 nan 0.000 0.443 193 E N -0.130 120.150 120.200 0.134 0.000 2.204 193 E HA -0.120 4.229 4.350 -0.002 0.000 0.194 193 E C 1.494 178.130 176.600 0.060 0.000 0.989 193 E CA 0.990 57.444 56.400 0.090 0.000 0.824 193 E CB -0.112 29.629 29.700 0.067 0.000 0.756 193 E HN 0.533 nan 8.360 nan 0.000 0.477 194 K N 0.522 120.960 120.400 0.063 0.000 2.487 194 K HA 0.077 4.396 4.320 -0.002 0.000 0.192 194 K C 1.587 178.180 176.600 -0.012 0.000 1.027 194 K CA 0.145 56.449 56.287 0.029 0.000 1.054 194 K CB 0.200 32.735 32.500 0.059 0.000 0.824 194 K HN 0.178 nan 8.250 nan 0.000 0.510 195 I N 0.697 121.268 120.570 0.001 0.000 2.546 195 I HA -0.200 3.969 4.170 -0.002 0.000 0.255 195 I C 2.217 178.253 176.117 -0.134 0.000 1.163 195 I CA 1.036 62.296 61.300 -0.067 0.000 1.457 195 I CB -0.083 37.913 38.000 -0.007 0.000 1.092 195 I HN 0.255 nan 8.210 nan 0.000 0.434 196 E N 1.036 121.195 120.200 -0.069 0.000 2.153 196 E HA -0.236 4.113 4.350 -0.002 0.000 0.194 196 E C 1.503 177.989 176.600 -0.190 0.000 0.988 196 E CA 1.152 57.473 56.400 -0.131 0.000 0.811 196 E CB 0.163 29.886 29.700 0.039 0.000 0.746 196 E HN 0.426 nan 8.360 nan 0.000 0.466 197 D N 0.364 120.683 120.400 -0.136 0.000 2.117 197 D HA -0.143 4.496 4.640 -0.002 0.000 0.198 197 D C 2.062 178.253 176.300 -0.183 0.000 0.982 197 D CA 0.705 54.625 54.000 -0.133 0.000 0.828 197 D CB -0.163 40.581 40.800 -0.093 0.000 0.967 197 D HN 0.251 nan 8.370 nan 0.000 0.464 198 L N 0.552 121.627 121.223 -0.246 0.000 2.131 198 L HA -0.127 4.212 4.340 -0.002 0.000 0.210 198 L C 2.470 179.174 176.870 -0.276 0.000 1.092 198 L CA 0.664 55.304 54.840 -0.333 0.000 0.759 198 L CB -0.253 41.482 42.059 -0.540 0.000 0.903 198 L HN 0.035 nan 8.230 nan 0.000 0.435 199 I N -0.142 120.242 120.570 -0.310 0.000 2.233 199 I HA -0.270 3.899 4.170 -0.002 0.000 0.243 199 I C 2.650 178.621 176.117 -0.244 0.000 1.093 199 I CA 1.137 62.237 61.300 -0.334 0.000 1.380 199 I CB -0.290 37.337 38.000 -0.622 0.000 1.067 199 I HN 0.402 nan 8.210 nan 0.000 0.413 200 Q N 1.245 120.915 119.800 -0.217 0.000 2.437 200 Q HA -0.151 4.188 4.340 -0.002 0.000 0.210 200 Q C 1.196 177.134 176.000 -0.103 0.000 0.972 200 Q CA 1.184 56.904 55.803 -0.137 0.000 0.903 200 Q CB -0.251 28.423 28.738 -0.106 0.000 0.967 200 Q HN 0.529 nan 8.270 nan 0.000 0.486 201 E N -0.072 120.060 120.200 -0.114 0.000 2.465 201 E HA 0.126 4.475 4.350 -0.002 0.000 0.191 201 E C 0.526 177.090 176.600 -0.061 0.000 1.053 201 E CA 0.239 56.591 56.400 -0.079 0.000 0.869 201 E CB 0.505 30.155 29.700 -0.084 0.000 0.977 201 E HN 0.653 nan 8.360 nan 0.000 0.483 202 G N 1.630 110.384 108.800 -0.077 0.000 2.179 202 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.220 202 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.220 202 G C -0.023 174.850 174.900 -0.045 0.000 0.990 202 G CA -0.517 44.550 45.100 -0.055 0.000 0.646 202 G HN 0.171 nan 8.290 nan 0.000 0.517 203 N N 1.126 119.793 118.700 -0.054 0.000 2.430 203 N HA 0.209 4.948 4.740 -0.002 0.000 0.265 203 N C -0.188 175.294 175.510 -0.046 0.000 1.100 203 N CA -0.272 52.773 53.050 -0.008 0.000 0.961 203 N CB 0.987 39.486 38.487 0.020 0.000 1.075 203 N HN 0.254 nan 8.380 nan 0.000 0.478 204 N N 3.571 122.260 118.700 -0.018 0.000 2.971 204 N HA 0.030 4.769 4.740 -0.002 0.000 0.294 204 N C -0.464 175.044 175.510 -0.004 0.000 1.210 204 N CA -0.278 52.750 53.050 -0.036 0.000 1.157 204 N CB -0.261 38.197 38.487 -0.048 0.000 1.450 204 N HN 0.388 nan 8.380 nan 0.000 0.527 205 I N 2.087 122.648 120.570 -0.016 0.000 2.581 205 I HA -0.017 4.152 4.170 -0.002 0.000 0.285 205 I C 1.227 177.396 176.117 0.087 0.000 1.129 205 I CA 0.441 61.760 61.300 0.032 0.000 1.397 205 I CB 0.599 38.580 38.000 -0.031 0.000 1.399 205 I HN 0.333 nan 8.210 nan 0.000 0.537 206 K N 4.880 125.361 120.400 0.134 0.000 2.440 206 K HA 0.293 4.612 4.320 -0.002 0.000 0.207 206 K C -0.438 176.362 176.600 0.332 0.000 1.112 206 K CA -0.156 56.291 56.287 0.266 0.000 1.036 206 K CB 0.949 33.549 32.500 0.167 0.000 0.935 206 K HN 0.423 nan 8.250 nan 0.000 0.564 207 L N 0.604 121.946 121.223 0.199 0.000 2.470 207 L HA 0.442 4.782 4.340 -0.002 0.000 0.268 207 L C -1.604 175.318 176.870 0.088 0.000 0.964 207 L CA -0.743 54.185 54.840 0.147 0.000 0.839 207 L CB 2.171 44.316 42.059 0.143 0.000 1.276 207 L HN -0.267 nan 8.230 nan 0.000 0.403 208 V N 5.408 125.351 119.914 0.049 0.000 2.531 208 V HA 0.669 4.788 4.120 -0.002 0.000 0.301 208 V C -0.705 175.367 176.094 -0.037 0.000 1.034 208 V CA -0.653 61.657 62.300 0.017 0.000 0.865 208 V CB 2.052 33.894 31.823 0.031 0.000 0.995 208 V HN 0.531 nan 8.190 nan 0.000 0.424 209 V N 5.725 125.571 119.914 -0.112 0.000 2.540 209 V HA 0.557 4.676 4.120 -0.002 0.000 0.302 209 V C -0.603 175.340 176.094 -0.251 0.000 1.035 209 V CA -0.507 61.648 62.300 -0.243 0.000 0.873 209 V CB 2.111 33.617 31.823 -0.527 0.000 0.992 209 V HN 0.629 nan 8.190 nan 0.000 0.428 210 I N 3.727 124.204 120.570 -0.154 0.000 2.437 210 I HA 0.434 4.603 4.170 -0.002 0.000 0.279 210 I C -0.908 175.176 176.117 -0.056 0.000 1.028 210 I CA -0.223 61.045 61.300 -0.053 0.000 1.142 210 I CB 1.383 39.431 38.000 0.081 0.000 1.266 210 I HN 0.641 nan 8.210 nan 0.000 0.461 211 D N 4.276 124.623 120.400 -0.088 0.000 2.473 211 D HA 0.301 4.940 4.640 -0.002 0.000 0.253 211 D C -0.494 175.859 176.300 0.089 0.000 1.233 211 D CA 0.035 54.038 54.000 0.004 0.000 0.908 211 D CB 1.493 42.277 40.800 -0.027 0.000 1.170 211 D HN 0.412 nan 8.370 nan 0.000 0.558 212 S N 2.815 118.575 115.700 0.101 0.000 2.687 212 S HA 0.330 4.799 4.470 -0.002 0.000 0.283 212 S C 0.794 175.470 174.600 0.127 0.000 1.170 212 S CA -0.732 57.532 58.200 0.106 0.000 1.008 212 S CB 1.136 64.405 63.200 0.114 0.000 1.026 212 S HN 0.477 nan 8.310 nan 0.000 0.541 213 L N 3.134 124.438 121.223 0.135 0.000 2.162 213 L HA 0.184 4.523 4.340 -0.002 0.000 0.205 213 L C 2.115 179.115 176.870 0.216 0.000 1.086 213 L CA 2.421 57.364 54.840 0.173 0.000 0.778 213 L CB -0.660 41.459 42.059 0.101 0.000 0.928 213 L HN 0.948 nan 8.230 nan 0.000 0.446 214 T N -5.579 109.070 114.554 0.158 0.000 3.001 214 T HA 0.152 4.501 4.350 -0.002 0.000 0.251 214 T C 1.805 176.643 174.700 0.229 0.000 1.040 214 T CA 0.534 62.752 62.100 0.196 0.000 0.985 214 T CB -0.125 68.785 68.868 0.070 0.000 1.011 214 T HN 0.162 nan 8.240 nan 0.000 0.509 215 S N 2.729 118.529 115.700 0.168 0.000 2.369 215 S HA -0.199 4.270 4.470 -0.002 0.000 0.225 215 S C 2.520 177.190 174.600 0.117 0.000 1.043 215 S CA 2.389 60.670 58.200 0.136 0.000 1.074 215 S CB -1.008 62.260 63.200 0.114 0.000 0.962 215 S HN 0.912 nan 8.310 nan 0.000 0.433 216 T N 0.246 114.835 114.554 0.059 0.000 2.720 216 T HA -0.105 4.244 4.350 -0.002 0.000 0.268 216 T C 1.557 176.227 174.700 -0.050 0.000 1.037 216 T CA 1.401 63.466 62.100 -0.058 0.000 1.144 216 T CB -0.919 67.818 68.868 -0.218 0.000 0.864 216 T HN 0.322 nan 8.240 nan 0.000 0.444 217 F N 1.906 121.926 119.950 0.116 0.000 2.102 217 F HA 0.083 4.609 4.527 -0.002 0.000 0.298 217 F C 3.029 178.971 175.800 0.236 0.000 1.105 217 F CA 1.284 59.419 58.000 0.225 0.000 1.239 217 F CB -0.325 38.764 39.000 0.147 0.000 0.991 217 F HN 0.017 nan 8.300 nan 0.000 0.474 218 R N 0.058 120.757 120.500 0.331 0.000 2.073 218 R HA -0.194 4.145 4.340 -0.002 0.000 0.234 218 R C 2.117 178.513 176.300 0.160 0.000 1.134 218 R CA 1.496 57.733 56.100 0.227 0.000 0.952 218 R CB -0.754 29.650 30.300 0.172 0.000 0.850 218 R HN 0.319 nan 8.270 nan 0.000 0.433 219 N N 1.052 119.820 118.700 0.112 0.000 2.309 219 N HA -0.177 4.562 4.740 -0.002 0.000 0.182 219 N C 0.972 176.472 175.510 -0.016 0.000 1.018 219 N CA 1.244 54.325 53.050 0.051 0.000 0.876 219 N CB 0.254 38.765 38.487 0.040 0.000 0.972 219 N HN 0.383 nan 8.380 nan 0.000 0.434 220 E N -1.338 118.820 120.200 -0.070 0.000 2.276 220 E HA -0.022 4.327 4.350 -0.002 0.000 0.193 220 E C 0.056 176.372 176.600 -0.473 0.000 0.983 220 E CA 0.432 56.647 56.400 -0.308 0.000 0.861 220 E CB 0.241 29.651 29.700 -0.483 0.000 0.817 220 E HN 0.386 nan 8.360 nan 0.000 0.485 221 Y N 0.595 120.941 120.300 0.075 0.000 2.774 221 Y HA 0.089 4.638 4.550 -0.002 0.000 0.305 221 Y C 1.741 177.683 175.900 0.070 0.000 1.067 221 Y CA -0.130 58.018 58.100 0.079 0.000 1.304 221 Y CB -0.140 38.387 38.460 0.112 0.000 1.209 221 Y HN 0.060 nan 8.280 nan 0.000 0.543 222 T N -2.719 111.906 114.554 0.118 0.000 2.635 222 T HA -0.177 4.172 4.350 -0.002 0.000 0.267 222 T C 1.641 176.399 174.700 0.096 0.000 1.040 222 T CA 1.006 63.165 62.100 0.099 0.000 1.156 222 T CB -0.848 68.055 68.868 0.059 0.000 0.863 222 T HN 0.475 nan 8.240 nan 0.000 0.430 223 G N 1.984 110.831 108.800 0.079 0.000 2.239 223 G HA2 0.137 4.096 3.960 -0.002 0.000 0.278 223 G HA3 0.137 4.096 3.960 -0.002 0.000 0.278 223 G C 0.544 175.501 174.900 0.095 0.000 1.071 223 G CA -0.590 44.554 45.100 0.073 0.000 1.198 223 G HN 0.563 nan 8.290 nan 0.000 0.410 224 R N 2.389 122.936 120.500 0.079 0.000 2.389 224 R HA -0.007 4.332 4.340 -0.002 0.000 0.210 224 R C 1.984 178.322 176.300 0.063 0.000 1.157 224 R CA 0.441 56.586 56.100 0.075 0.000 1.169 224 R CB 0.164 30.500 30.300 0.059 0.000 1.004 224 R HN 0.550 nan 8.270 nan 0.000 0.482 225 G N 1.468 110.309 108.800 0.068 0.000 2.656 225 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.211 225 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.211 225 G C 0.899 175.838 174.900 0.065 0.000 1.137 225 G CA -0.210 44.924 45.100 0.057 0.000 0.802 225 G HN 0.284 nan 8.290 nan 0.000 0.527 226 K N 1.089 121.547 120.400 0.097 0.000 2.832 226 K HA 0.380 4.699 4.320 -0.002 0.000 0.211 226 K C 1.039 177.701 176.600 0.103 0.000 1.112 226 K CA -0.515 55.839 56.287 0.112 0.000 1.108 226 K CB 0.369 32.969 32.500 0.168 0.000 0.899 226 K HN 0.113 nan 8.250 nan 0.000 0.464 227 L N 0.605 121.867 121.223 0.066 0.000 2.551 227 L HA 0.029 4.368 4.340 -0.002 0.000 0.228 227 L C 1.691 178.537 176.870 -0.039 0.000 1.153 227 L CA 1.385 56.241 54.840 0.027 0.000 0.851 227 L CB -0.713 41.369 42.059 0.038 0.000 0.959 227 L HN 0.459 nan 8.230 nan 0.000 0.451 228 A N 0.060 122.864 122.820 -0.027 0.000 1.854 228 A HA -0.221 4.098 4.320 -0.002 0.000 0.214 228 A C 2.200 179.730 177.584 -0.090 0.000 1.192 228 A CA 1.341 53.352 52.037 -0.042 0.000 0.611 228 A CB -0.545 18.446 19.000 -0.014 0.000 0.832 228 A HN 0.528 nan 8.150 nan 0.000 0.442 229 E N -0.284 119.857 120.200 -0.098 0.000 2.097 229 E HA -0.276 4.073 4.350 -0.002 0.000 0.196 229 E C 2.272 178.656 176.600 -0.360 0.000 1.000 229 E CA 1.445 57.755 56.400 -0.150 0.000 0.804 229 E CB -0.154 29.514 29.700 -0.054 0.000 0.740 229 E HN 0.564 nan 8.360 nan 0.000 0.454 230 R N 0.063 120.206 120.500 -0.596 0.000 2.103 230 R HA -0.209 4.130 4.340 -0.002 0.000 0.234 230 R C 2.459 178.550 176.300 -0.348 0.000 1.132 230 R CA 2.026 57.705 56.100 -0.703 0.000 0.925 230 R CB -0.150 29.877 30.300 -0.455 0.000 0.842 230 R HN 0.185 nan 8.270 nan 0.000 0.430 231 Q N 0.384 120.052 119.800 -0.221 0.000 2.181 231 Q HA -0.215 4.124 4.340 -0.002 0.000 0.205 231 Q C 2.102 178.019 176.000 -0.138 0.000 0.980 231 Q CA 1.772 57.480 55.803 -0.157 0.000 0.862 231 Q CB -0.134 28.551 28.738 -0.089 0.000 0.905 231 Q HN 0.607 nan 8.270 nan 0.000 0.429 232 Q N 0.212 119.940 119.800 -0.121 0.000 2.049 232 Q HA -0.099 4.240 4.340 -0.002 0.000 0.198 232 Q C 2.137 178.101 176.000 -0.059 0.000 0.971 232 Q CA 0.960 56.719 55.803 -0.072 0.000 0.833 232 Q CB -0.104 28.605 28.738 -0.050 0.000 0.896 232 Q HN 0.221 nan 8.270 nan 0.000 0.434 233 K N 0.641 121.001 120.400 -0.067 0.000 2.009 233 K HA -0.197 4.122 4.320 -0.002 0.000 0.210 233 K C 2.087 178.687 176.600 0.000 0.000 1.049 233 K CA 1.102 57.414 56.287 0.042 0.000 0.929 233 K CB -0.162 32.435 32.500 0.162 0.000 0.714 233 K HN 0.070 nan 8.250 nan 0.000 0.440 234 L N 0.698 121.731 121.223 -0.317 0.000 2.083 234 L HA -0.038 4.301 4.340 -0.002 0.000 0.209 234 L C 2.069 178.834 176.870 -0.175 0.000 1.083 234 L CA 2.228 56.720 54.840 -0.580 0.000 0.752 234 L CB -1.026 40.443 42.059 -0.983 0.000 0.899 234 L HN 0.287 nan 8.230 nan 0.000 0.433 235 G N -1.034 107.694 108.800 -0.120 0.000 2.422 235 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.218 235 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.218 235 G C 1.847 176.744 174.900 -0.004 0.000 1.146 235 G CA 0.747 45.818 45.100 -0.048 0.000 0.769 235 G HN 0.385 nan 8.290 nan 0.000 0.547 236 R N -0.724 119.789 120.500 0.023 0.000 2.115 236 R HA -0.036 4.303 4.340 -0.002 0.000 0.230 236 R C 2.217 178.584 176.300 0.110 0.000 1.111 236 R CA 1.229 57.363 56.100 0.057 0.000 0.976 236 R CB -0.455 29.886 30.300 0.068 0.000 0.870 236 R HN 0.616 nan 8.270 nan 0.000 0.445 237 H N -0.715 118.370 119.070 0.026 0.000 2.357 237 H HA -0.098 4.457 4.556 -0.002 0.000 0.301 237 H C 1.536 176.884 175.328 0.033 0.000 1.082 237 H CA 1.400 57.484 56.048 0.061 0.000 1.342 237 H CB 0.299 30.132 29.762 0.119 0.000 1.389 237 H HN 0.122 nan 8.280 nan 0.000 0.511 238 M N 0.589 120.150 119.600 -0.064 0.000 2.175 238 M HA -0.058 4.422 4.480 -0.002 0.000 0.264 238 M C 2.708 178.963 176.300 -0.075 0.000 1.063 238 M CA 1.118 56.349 55.300 -0.115 0.000 1.119 238 M CB -1.292 31.283 32.600 -0.041 0.000 1.377 238 M HN 0.357 nan 8.290 nan 0.000 0.415 239 A N -0.155 122.645 122.820 -0.033 0.000 1.902 239 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 239 A C 2.375 179.945 177.584 -0.024 0.000 1.181 239 A CA 2.233 54.256 52.037 -0.023 0.000 0.623 239 A CB -1.137 17.859 19.000 -0.005 0.000 0.818 239 A HN 0.461 nan 8.150 nan 0.000 0.443 240 T N 0.638 115.187 114.554 -0.008 0.000 2.708 240 T HA -0.102 4.248 4.350 -0.002 0.000 0.266 240 T C 1.817 176.503 174.700 -0.023 0.000 1.037 240 T CA 1.514 63.619 62.100 0.008 0.000 1.146 240 T CB -0.411 68.498 68.868 0.068 0.000 0.865 240 T HN 0.375 nan 8.240 nan 0.000 0.435 241 L N 0.683 121.854 121.223 -0.086 0.000 2.046 241 L HA -0.127 4.212 4.340 -0.002 0.000 0.208 241 L C 2.433 179.272 176.870 -0.050 0.000 1.077 241 L CA 1.460 56.247 54.840 -0.088 0.000 0.747 241 L CB -0.684 41.269 42.059 -0.178 0.000 0.896 241 L HN 0.284 nan 8.230 nan 0.000 0.432 242 N N -0.079 118.589 118.700 -0.054 0.000 2.120 242 N HA -0.207 4.532 4.740 -0.002 0.000 0.188 242 N C 1.829 177.306 175.510 -0.055 0.000 1.024 242 N CA 1.095 54.119 53.050 -0.044 0.000 0.852 242 N CB -0.028 38.434 38.487 -0.041 0.000 1.003 242 N HN 0.197 nan 8.380 nan 0.000 0.424 243 K N 0.492 120.855 120.400 -0.062 0.000 2.057 243 K HA -0.122 4.197 4.320 -0.002 0.000 0.207 243 K C 1.889 178.397 176.600 -0.152 0.000 1.049 243 K CA 0.809 57.038 56.287 -0.097 0.000 0.931 243 K CB -0.161 32.291 32.500 -0.080 0.000 0.714 243 K HN 0.070 nan 8.250 nan 0.000 0.440 244 L N 0.980 122.153 121.223 -0.085 0.000 2.042 244 L HA -0.129 4.210 4.340 -0.002 0.000 0.210 244 L C 2.152 179.016 176.870 -0.010 0.000 1.076 244 L CA 2.188 57.014 54.840 -0.023 0.000 0.749 244 L CB -0.805 41.316 42.059 0.105 0.000 0.893 244 L HN 0.222 nan 8.230 nan 0.000 0.432 245 A N -0.883 121.931 122.820 -0.011 0.000 1.902 245 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 245 A C 1.963 179.528 177.584 -0.032 0.000 1.181 245 A CA 1.799 53.836 52.037 -0.001 0.000 0.623 245 A CB -0.741 18.247 19.000 -0.020 0.000 0.818 245 A HN 0.554 nan 8.150 nan 0.000 0.443 246 D N -0.118 120.233 120.400 -0.081 0.000 2.084 246 D HA -0.084 4.556 4.640 -0.002 0.000 0.199 246 D C 1.838 178.058 176.300 -0.132 0.000 0.981 246 D CA 0.992 54.939 54.000 -0.089 0.000 0.841 246 D CB -0.542 40.203 40.800 -0.092 0.000 0.997 246 D HN 0.233 nan 8.370 nan 0.000 0.454 247 L N -0.166 120.885 121.223 -0.287 0.000 2.079 247 L HA -0.105 4.234 4.340 -0.002 0.000 0.210 247 L C 1.748 178.386 176.870 -0.386 0.000 1.081 247 L CA 1.430 56.003 54.840 -0.445 0.000 0.752 247 L CB -0.674 40.917 42.059 -0.781 0.000 0.896 247 L HN 0.049 nan 8.230 nan 0.000 0.433 248 F N -1.427 118.539 119.950 0.028 0.000 2.668 248 F HA 0.221 4.747 4.527 -0.001 0.000 0.297 248 F C 0.922 176.772 175.800 0.083 0.000 1.124 248 F CA -0.657 57.367 58.000 0.040 0.000 1.353 248 F CB -0.394 38.622 39.000 0.027 0.000 0.992 248 F HN 0.048 nan 8.300 nan 0.000 0.524 249 N N 1.977 120.784 118.700 0.178 0.000 2.700 249 N HA -0.243 4.496 4.740 -0.002 0.000 0.265 249 N C -0.644 175.063 175.510 0.329 0.000 0.975 249 N CA 0.714 53.885 53.050 0.202 0.000 0.800 249 N CB -1.040 37.591 38.487 0.240 0.000 0.908 249 N HN 0.477 nan 8.380 nan 0.000 0.551 250 C N -2.093 117.329 119.300 0.204 0.000 2.848 250 C HA 0.828 5.287 4.460 -0.002 0.000 0.317 250 C C 0.560 175.530 174.990 -0.033 0.000 1.260 250 C CA -1.227 57.924 59.018 0.223 0.000 1.656 250 C CB 1.287 29.181 27.740 0.257 0.000 2.174 250 C HN 0.140 nan 8.230 nan 0.000 0.479 251 V N 2.253 122.100 119.914 -0.112 0.000 2.461 251 V HA 0.463 4.582 4.120 -0.002 0.000 0.275 251 V C 0.068 176.129 176.094 -0.056 0.000 1.047 251 V CA 0.010 62.189 62.300 -0.201 0.000 0.955 251 V CB 1.203 32.848 31.823 -0.297 0.000 0.988 251 V HN 0.779 nan 8.190 nan 0.000 0.471 252 V N 7.080 126.965 119.914 -0.048 0.000 2.384 252 V HA 0.509 4.628 4.120 -0.002 0.000 0.287 252 V C -0.189 175.908 176.094 0.005 0.000 1.020 252 V CA -0.461 61.832 62.300 -0.011 0.000 0.850 252 V CB 1.561 33.380 31.823 -0.006 0.000 0.987 252 V HN 0.617 nan 8.190 nan 0.000 0.436 253 L N 5.930 127.160 121.223 0.011 0.000 2.346 253 L HA 0.894 5.233 4.340 -0.002 0.000 0.274 253 L C -0.557 176.342 176.870 0.049 0.000 1.007 253 L CA -0.966 53.910 54.840 0.060 0.000 0.818 253 L CB 2.103 44.191 42.059 0.048 0.000 1.284 253 L HN 0.571 nan 8.230 nan 0.000 0.424 254 V N -1.245 118.740 119.914 0.118 0.000 3.049 254 V HA 0.831 4.950 4.120 -0.002 0.000 0.309 254 V C -0.273 175.924 176.094 0.172 0.000 1.148 254 V CA -0.510 61.853 62.300 0.106 0.000 0.990 254 V CB 1.835 33.719 31.823 0.101 0.000 1.039 254 V HN 0.841 nan 8.190 nan 0.000 0.430 255 T N 0.152 114.790 114.554 0.140 0.000 2.940 255 T HA 0.753 5.102 4.350 -0.002 0.000 0.288 255 T C -0.657 174.140 174.700 0.161 0.000 1.033 255 T CA -0.524 61.679 62.100 0.172 0.000 1.033 255 T CB 1.758 70.702 68.868 0.126 0.000 1.079 255 T HN 1.127 nan 8.240 nan 0.000 0.496 256 N N 1.005 119.810 118.700 0.176 0.000 2.478 256 N HA 0.248 4.987 4.740 -0.002 0.000 0.291 256 N C -1.536 174.047 175.510 0.121 0.000 1.090 256 N CA -0.440 52.707 53.050 0.161 0.000 0.911 256 N CB 2.277 40.903 38.487 0.231 0.000 1.546 256 N HN 0.787 nan 8.380 nan 0.000 0.500 257 Q N 2.602 122.436 119.800 0.058 0.000 2.307 257 Q HA 0.503 4.842 4.340 -0.002 0.000 0.259 257 Q C -1.149 174.830 176.000 -0.035 0.000 0.998 257 Q CA -0.376 55.392 55.803 -0.058 0.000 0.923 257 Q CB 0.415 29.067 28.738 -0.144 0.000 1.196 257 Q HN 0.360 nan 8.270 nan 0.000 0.416 258 V N 1.760 121.671 119.914 -0.005 0.000 2.733 258 V HA 0.887 5.006 4.120 -0.002 0.000 0.306 258 V C -0.462 175.693 176.094 0.101 0.000 1.084 258 V CA -0.146 62.197 62.300 0.071 0.000 0.905 258 V CB 1.569 33.497 31.823 0.174 0.000 1.010 258 V HN 0.853 nan 8.190 nan 0.000 0.424 280 H N -1.036 118.014 119.070 -0.033 0.000 3.003 280 H HA 0.773 5.328 4.556 -0.002 0.000 0.327 280 H C -0.261 175.040 175.328 -0.045 0.000 1.353 280 H CA -0.453 55.562 56.048 -0.055 0.000 1.142 280 H CB 1.164 30.882 29.762 -0.074 0.000 1.864 280 H HN 1.287 nan 8.280 nan 0.000 0.529 281 A N 0.751 123.587 122.820 0.027 0.000 2.407 281 A HA 0.672 4.991 4.320 -0.002 0.000 0.248 281 A C 0.020 177.615 177.584 0.019 0.000 1.082 281 A CA 0.306 52.327 52.037 -0.026 0.000 0.785 281 A CB -0.233 18.757 19.000 -0.016 0.000 1.020 281 A HN 1.418 nan 8.150 nan 0.000 0.489 282 A N 1.233 124.023 122.820 -0.049 0.000 2.534 282 A HA 0.509 4.828 4.320 -0.002 0.000 0.300 282 A C 0.351 177.886 177.584 -0.081 0.000 1.054 282 A CA 0.374 52.399 52.037 -0.020 0.000 0.858 282 A CB 0.172 19.166 19.000 -0.011 0.000 1.333 282 A HN 1.688 nan 8.150 nan 0.000 0.391 283 T N 0.710 115.241 114.554 -0.038 0.000 2.951 283 T HA 0.237 4.586 4.350 -0.002 0.000 0.268 283 T C 0.060 174.572 174.700 -0.313 0.000 1.073 283 T CA 1.413 63.434 62.100 -0.132 0.000 1.134 283 T CB -0.408 68.437 68.868 -0.038 0.000 0.884 283 T HN 0.498 nan 8.240 nan 0.000 0.479 284 F N 1.069 120.931 119.950 -0.147 0.000 2.529 284 F HA 0.637 5.163 4.527 -0.001 0.000 0.320 284 F C 0.056 175.676 175.800 -0.299 0.000 1.118 284 F CA -1.153 56.711 58.000 -0.227 0.000 0.915 284 F CB 1.999 40.922 39.000 -0.128 0.000 1.161 284 F HN -0.215 nan 8.300 nan 0.000 0.445 285 R N 3.274 123.540 120.500 -0.389 0.000 2.476 285 R HA 0.600 4.940 4.340 -0.002 0.000 0.305 285 R C -1.752 174.184 176.300 -0.607 0.000 0.965 285 R CA -0.692 55.090 56.100 -0.529 0.000 0.867 285 R CB 1.889 31.585 30.300 -1.006 0.000 1.176 285 R HN 0.448 nan 8.270 nan 0.000 0.447 286 F N 2.018 121.872 119.950 -0.160 0.000 2.522 286 F HA 0.479 5.005 4.527 -0.001 0.000 0.324 286 F C -0.507 175.529 175.800 0.393 0.000 1.077 286 F CA -0.910 57.118 58.000 0.047 0.000 0.944 286 F CB 1.658 40.477 39.000 -0.301 0.000 1.175 286 F HN 0.341 nan 8.300 nan 0.000 0.468 287 F N 3.525 123.761 119.950 0.477 0.000 2.460 287 F HA 0.721 5.247 4.527 -0.001 0.000 0.341 287 F C -1.391 174.578 175.800 0.282 0.000 1.130 287 F CA -1.059 57.115 58.000 0.290 0.000 0.962 287 F CB 0.811 39.856 39.000 0.075 0.000 1.171 287 F HN 0.130 nan 8.300 nan 0.000 0.436 288 V N 6.735 126.428 119.914 -0.370 0.000 2.547 288 V HA 0.693 4.812 4.120 -0.002 0.000 0.299 288 V C -0.525 175.241 176.094 -0.546 0.000 1.040 288 V CA -0.829 61.329 62.300 -0.237 0.000 0.913 288 V CB 1.749 33.608 31.823 0.059 0.000 0.992 288 V HN 0.828 nan 8.190 nan 0.000 0.449 289 R N 2.087 122.411 120.500 -0.292 0.000 2.774 289 R HA 0.634 4.973 4.340 -0.002 0.000 0.272 289 R C -1.222 175.002 176.300 -0.126 0.000 1.000 289 R CA -1.102 54.866 56.100 -0.220 0.000 0.906 289 R CB 1.994 32.220 30.300 -0.123 0.000 1.227 289 R HN 0.503 nan 8.270 nan 0.000 0.468 290 K N 0.736 121.084 120.400 -0.087 0.000 2.270 290 K HA 0.252 4.571 4.320 -0.002 0.000 0.276 290 K C 0.247 176.805 176.600 -0.070 0.000 1.023 290 K CA 0.114 56.351 56.287 -0.084 0.000 0.955 290 K CB 1.479 33.952 32.500 -0.046 0.000 0.975 290 K HN 0.765 nan 8.250 nan 0.000 0.471 291 G N 1.821 110.564 108.800 -0.096 0.000 3.075 291 G HA2 0.106 4.065 3.960 -0.002 0.000 0.156 291 G HA3 0.106 4.065 3.960 -0.002 0.000 0.156 291 G C -0.668 174.200 174.900 -0.053 0.000 1.403 291 G CA -0.167 44.891 45.100 -0.071 0.000 1.033 291 G HN 0.323 nan 8.290 nan 0.000 0.589 292 K N 1.114 121.484 120.400 -0.050 0.000 2.262 292 K HA 0.453 4.773 4.320 -0.002 0.000 0.282 292 K C 1.093 177.666 176.600 -0.045 0.000 1.066 292 K CA 0.595 56.860 56.287 -0.037 0.000 0.901 292 K CB 0.375 32.859 32.500 -0.027 0.000 1.089 292 K HN 0.883 nan 8.250 nan 0.000 0.476 293 G N 5.512 114.289 108.800 -0.039 0.000 2.686 293 G HA2 -0.405 3.554 3.960 -0.002 0.000 0.329 293 G HA3 -0.405 3.554 3.960 -0.002 0.000 0.329 293 G C 0.872 175.738 174.900 -0.056 0.000 1.187 293 G CA 0.638 45.714 45.100 -0.040 0.000 0.965 293 G HN 0.688 nan 8.290 nan 0.000 0.549 294 D N 1.573 121.938 120.400 -0.059 0.000 2.144 294 D HA 0.008 4.647 4.640 -0.002 0.000 0.200 294 D C 1.351 177.577 176.300 -0.123 0.000 0.978 294 D CA 0.849 54.805 54.000 -0.073 0.000 0.833 294 D CB -0.102 40.665 40.800 -0.056 0.000 0.961 294 D HN 0.275 nan 8.370 nan 0.000 0.470 295 K N 1.707 122.031 120.400 -0.128 0.000 2.527 295 K HA 0.036 4.355 4.320 -0.002 0.000 0.278 295 K C 0.575 177.001 176.600 -0.290 0.000 0.981 295 K CA 0.476 56.647 56.287 -0.193 0.000 1.009 295 K CB 0.659 33.083 32.500 -0.127 0.000 0.895 295 K HN 0.019 nan 8.250 nan 0.000 0.493 296 R N 0.768 120.964 120.500 -0.506 0.000 2.651 296 R HA 0.448 4.787 4.340 -0.002 0.000 0.278 296 R C -1.098 174.873 176.300 -0.548 0.000 1.010 296 R CA -0.931 54.784 56.100 -0.643 0.000 0.896 296 R CB 1.701 31.287 30.300 -1.191 0.000 1.211 296 R HN 0.248 nan 8.270 nan 0.000 0.456 297 V N 1.562 121.339 119.914 -0.228 0.000 2.443 297 V HA 0.591 4.710 4.120 -0.002 0.000 0.293 297 V C -0.258 175.916 176.094 0.133 0.000 1.021 297 V CA -0.960 61.331 62.300 -0.015 0.000 0.848 297 V CB 1.658 33.492 31.823 0.019 0.000 0.998 297 V HN 0.861 nan 8.190 nan 0.000 0.424 298 A N 4.333 127.352 122.820 0.332 0.000 2.276 298 A HA 0.820 5.139 4.320 -0.002 0.000 0.316 298 A C -0.349 177.505 177.584 0.451 0.000 1.229 298 A CA -0.630 51.672 52.037 0.443 0.000 0.851 298 A CB 1.045 20.368 19.000 0.538 0.000 1.165 298 A HN 0.725 nan 8.150 nan 0.000 0.513 299 K N 3.212 123.879 120.400 0.445 0.000 2.339 299 K HA 0.371 4.690 4.320 -0.002 0.000 0.264 299 K C -0.910 175.838 176.600 0.247 0.000 0.986 299 K CA -0.501 55.988 56.287 0.337 0.000 0.866 299 K CB 0.941 33.626 32.500 0.307 0.000 1.103 299 K HN 0.551 nan 8.250 nan 0.000 0.441 300 L N 7.782 128.985 121.223 -0.033 0.000 2.342 300 L HA 0.203 4.542 4.340 -0.002 0.000 0.285 300 L C -0.742 176.011 176.870 -0.195 0.000 1.095 300 L CA 0.102 54.616 54.840 -0.543 0.000 0.843 300 L CB -0.236 41.476 42.059 -0.578 0.000 1.201 300 L HN 0.958 nan 8.230 nan 0.000 0.445 301 Y N 2.102 122.245 120.300 -0.262 0.000 2.531 301 Y HA 0.545 5.094 4.550 -0.001 0.000 0.249 301 Y C -0.540 175.250 175.900 -0.183 0.000 1.168 301 Y CA -1.116 56.886 58.100 -0.163 0.000 1.226 301 Y CB 0.356 38.758 38.460 -0.097 0.000 1.177 301 Y HN 0.563 nan 8.280 nan 0.000 0.527 302 D N 0.589 120.643 120.400 -0.577 0.000 2.711 302 D HA 0.440 5.079 4.640 -0.002 0.000 0.204 302 D C -1.316 174.670 176.300 -0.524 0.000 1.257 302 D CA -0.007 53.697 54.000 -0.493 0.000 0.808 302 D CB 1.397 41.873 40.800 -0.540 0.000 1.780 302 D HN 0.259 nan 8.370 nan 0.000 0.537 303 S N 2.458 117.870 115.700 -0.480 0.000 2.587 303 S HA 0.668 5.137 4.470 -0.002 0.000 0.269 303 S C -2.365 171.939 174.600 -0.493 0.000 1.154 303 S CA -0.851 56.926 58.200 -0.706 0.000 0.824 303 S CB 1.899 64.672 63.200 -0.713 0.000 1.118 303 S HN 0.262 nan 8.310 nan 0.000 0.462 304 P HA 0.044 nan 4.420 nan 0.000 0.221 304 P C 0.661 177.929 177.300 -0.054 0.000 1.155 304 P CA 1.201 64.176 63.100 -0.209 0.000 0.812 304 P CB -0.251 31.349 31.700 -0.167 0.000 0.801 305 H N -2.316 116.642 119.070 -0.187 0.000 3.078 305 H HA 0.409 4.964 4.556 -0.002 0.000 0.263 305 H C 0.179 175.475 175.328 -0.054 0.000 1.177 305 H CA -0.397 55.598 56.048 -0.088 0.000 1.128 305 H CB -0.416 29.324 29.762 -0.037 0.000 1.623 305 H HN 0.081 nan 8.280 nan 0.000 0.592 306 L N 2.418 123.374 121.223 -0.445 0.000 2.319 306 L HA 0.529 4.869 4.340 -0.002 0.000 0.267 306 L C -2.265 174.489 176.870 -0.193 0.000 1.011 306 L CA -2.183 52.461 54.840 -0.327 0.000 0.818 306 L CB 2.160 44.010 42.059 -0.347 0.000 1.316 306 L HN -0.025 nan 8.230 nan 0.000 0.432 307 P HA 0.184 nan 4.420 nan 0.000 0.281 307 P C -1.284 175.963 177.300 -0.089 0.000 1.249 307 P CA -0.567 62.480 63.100 -0.089 0.000 0.810 307 P CB 0.919 32.586 31.700 -0.054 0.000 1.008 308 D N 0.297 120.652 120.400 -0.075 0.000 2.419 308 D HA 0.401 5.040 4.640 -0.002 0.000 0.236 308 D C 0.233 176.517 176.300 -0.027 0.000 1.165 308 D CA 0.900 54.864 54.000 -0.061 0.000 0.882 308 D CB 0.306 41.092 40.800 -0.023 0.000 1.201 308 D HN 0.575 nan 8.370 nan 0.000 0.443 309 A N 1.261 124.078 122.820 -0.006 0.000 2.544 309 A HA 0.487 4.806 4.320 -0.002 0.000 0.291 309 A C -1.160 176.477 177.584 0.088 0.000 1.055 309 A CA -0.798 51.261 52.037 0.036 0.000 0.651 309 A CB 1.160 20.179 19.000 0.032 0.000 1.296 309 A HN 0.441 nan 8.150 nan 0.000 0.431 310 E N -0.451 119.815 120.200 0.110 0.000 2.221 310 E HA 0.693 5.042 4.350 -0.002 0.000 0.268 310 E C -0.558 176.148 176.600 0.175 0.000 0.933 310 E CA -0.829 55.666 56.400 0.158 0.000 0.809 310 E CB 2.369 32.146 29.700 0.128 0.000 1.190 310 E HN 1.090 nan 8.360 nan 0.000 0.406 311 A N 2.737 125.698 122.820 0.235 0.000 2.381 311 A HA 0.545 4.864 4.320 -0.002 0.000 0.299 311 A C -0.942 176.823 177.584 0.302 0.000 1.049 311 A CA -0.562 51.625 52.037 0.249 0.000 0.715 311 A CB 0.651 19.815 19.000 0.274 0.000 1.222 311 A HN 0.531 nan 8.150 nan 0.000 0.428 312 I N 2.912 123.619 120.570 0.229 0.000 2.392 312 I HA 0.723 4.893 4.170 -0.002 0.000 0.295 312 I C -0.246 176.028 176.117 0.261 0.000 0.985 312 I CA -0.404 60.990 61.300 0.157 0.000 1.221 312 I CB 1.287 39.325 38.000 0.065 0.000 1.366 312 I HN 0.807 nan 8.210 nan 0.000 0.467 313 F N 4.326 124.284 119.950 0.013 0.000 3.169 313 F HA 0.735 5.261 4.527 -0.001 0.000 0.325 313 F C -1.490 174.304 175.800 -0.010 0.000 1.175 313 F CA -1.280 56.719 58.000 -0.002 0.000 0.887 313 F CB 1.204 40.198 39.000 -0.010 0.000 1.457 313 F HN 0.388 nan 8.300 nan 0.000 0.496 314 R N 0.782 121.331 120.500 0.083 0.000 2.799 314 R HA 0.810 5.149 4.340 -0.002 0.000 0.270 314 R C -2.061 174.297 176.300 0.097 0.000 1.010 314 R CA -1.020 55.041 56.100 -0.065 0.000 0.916 314 R CB 2.373 32.646 30.300 -0.046 0.000 1.228 314 R HN 0.766 nan 8.270 nan 0.000 0.469 315 I N 1.644 122.221 120.570 0.011 0.000 2.418 315 I HA 0.344 4.513 4.170 -0.002 0.000 0.287 315 I C 0.024 176.135 176.117 -0.010 0.000 1.008 315 I CA -0.514 60.809 61.300 0.039 0.000 1.104 315 I CB 2.141 40.160 38.000 0.033 0.000 1.264 315 I HN 0.908 nan 8.210 nan 0.000 0.438 316 T N 0.522 115.064 114.554 -0.019 0.000 2.676 316 T HA 0.335 4.684 4.350 -0.002 0.000 0.269 316 T C 0.721 175.377 174.700 -0.074 0.000 0.952 316 T CA -0.603 61.466 62.100 -0.052 0.000 1.040 316 T CB 1.102 69.930 68.868 -0.066 0.000 1.352 316 T HN 0.480 nan 8.240 nan 0.000 0.554 317 E N 0.280 120.411 120.200 -0.115 0.000 2.333 317 E HA 0.009 4.358 4.350 -0.002 0.000 0.198 317 E C 1.410 177.896 176.600 -0.189 0.000 1.007 317 E CA 0.935 57.260 56.400 -0.125 0.000 0.845 317 E CB -0.449 29.176 29.700 -0.125 0.000 0.766 317 E HN 0.664 nan 8.360 nan 0.000 0.507 318 K N 0.204 120.448 120.400 -0.260 0.000 2.393 318 K HA 0.289 4.608 4.320 -0.002 0.000 0.193 318 K C 0.851 177.444 176.600 -0.011 0.000 1.026 318 K CA 0.311 56.480 56.287 -0.197 0.000 1.064 318 K CB 0.581 32.945 32.500 -0.226 0.000 0.833 318 K HN 0.225 nan 8.250 nan 0.000 0.521 319 G N 1.606 110.398 108.800 -0.014 0.000 2.464 319 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.216 319 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.216 319 G C -1.014 173.905 174.900 0.031 0.000 1.186 319 G CA -0.884 44.226 45.100 0.017 0.000 1.010 319 G HN 0.021 nan 8.290 nan 0.000 0.585 320 I N 2.700 123.287 120.570 0.030 0.000 2.496 320 I HA 0.503 4.672 4.170 -0.002 0.000 0.285 320 I C 0.812 176.956 176.117 0.044 0.000 1.080 320 I CA 0.478 61.810 61.300 0.053 0.000 1.404 320 I CB 1.197 39.140 38.000 -0.094 0.000 1.403 320 I HN 0.782 nan 8.210 nan 0.000 0.539 321 Q N 4.407 124.269 119.800 0.103 0.000 2.462 321 Q HA 0.751 5.090 4.340 -0.002 0.000 0.285 321 Q C -1.622 174.438 176.000 0.100 0.000 1.035 321 Q CA -0.968 54.876 55.803 0.069 0.000 0.799 321 Q CB 2.823 31.587 28.738 0.042 0.000 1.452 321 Q HN 0.509 nan 8.270 nan 0.000 0.404 322 D N 0.000 120.439 120.400 0.065 0.000 6.856 322 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 322 D CA 0.000 54.040 54.000 0.066 0.000 0.868 322 D CB 0.000 40.852 40.800 0.088 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683