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 3isp_1_B DATA FIRST_RESID 5 DATA SEQUENCE QLDGPQLAAL AAVVELGSFD AAAERLHVTP SAVSQRIKSL EQQVGQVLVV DATA SEQUENCE REKPCRATTA GIPLLRLAAQ TALLESEALA EMXXXXXXKR TRITIAVNAD DATA SEQUENCE SMATWFSAVF DGLGDVLLDV RIEDQDHSAR LLREGVAMGA VTTERNPVPG DATA SEQUENCE CRVHPLGEMR YLPVASRPFV QRHXXDGFTA AAAAKAPSLA WNXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXPTHFVPTT EGFTAAARAG LGWGMFPEKL AASPLADGSF DATA SEQUENCE VRVCDIHLDV PLYWQCWKLD SPIIARITDT VRAAASGLYR G 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.001 176.000 0.002 0.000 1.003 5 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 5 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 6 L N -2.735 118.490 121.223 0.003 0.000 2.781 6 L HA 0.422 4.762 4.340 -0.000 0.000 0.245 6 L C 0.147 177.020 176.870 0.006 0.000 1.118 6 L CA 0.356 55.199 54.840 0.005 0.000 0.918 6 L CB 0.159 42.221 42.059 0.005 0.000 1.246 6 L HN 0.301 nan 8.230 nan 0.000 0.526 7 D N 0.988 121.391 120.400 0.005 0.000 2.341 7 D HA 0.413 5.053 4.640 -0.000 0.000 0.235 7 D C 1.277 177.581 176.300 0.008 0.000 1.265 7 D CA 1.734 55.737 54.000 0.006 0.000 0.888 7 D CB 0.628 41.430 40.800 0.005 0.000 1.192 7 D HN 0.321 nan 8.370 nan 0.000 0.462 8 G N -0.956 107.850 108.800 0.010 0.000 2.524 8 G HA2 0.041 4.001 3.960 -0.000 0.000 0.165 8 G HA3 0.041 4.001 3.960 -0.000 0.000 0.165 8 G C -1.412 173.497 174.900 0.015 0.000 1.427 8 G CA -0.195 44.911 45.100 0.011 0.000 0.794 8 G HN 0.337 nan 8.290 nan 0.000 1.024 9 P HA -0.030 nan 4.420 nan 0.000 0.218 9 P C 1.628 178.944 177.300 0.026 0.000 1.149 9 P CA 1.067 64.181 63.100 0.023 0.000 0.817 9 P CB 0.097 31.811 31.700 0.023 0.000 0.785 10 Q N -1.515 118.299 119.800 0.023 0.000 2.230 10 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 10 Q C 1.802 177.815 176.000 0.022 0.000 0.963 10 Q CA 0.631 56.450 55.803 0.026 0.000 0.866 10 Q CB -0.498 28.253 28.738 0.023 0.000 0.931 10 Q HN 0.177 nan 8.270 nan 0.000 0.452 11 L N 0.625 121.858 121.223 0.016 0.000 2.084 11 L HA 0.061 4.401 4.340 -0.000 0.000 0.202 11 L C 2.241 179.116 176.870 0.009 0.000 1.074 11 L CA 1.797 56.644 54.840 0.011 0.000 0.757 11 L CB -1.096 40.968 42.059 0.008 0.000 0.918 11 L HN 0.147 nan 8.230 nan 0.000 0.444 12 A N -0.594 122.234 122.820 0.012 0.000 1.986 12 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 12 A C 2.386 179.977 177.584 0.012 0.000 1.171 12 A CA 2.011 54.056 52.037 0.013 0.000 0.640 12 A CB -1.007 18.005 19.000 0.020 0.000 0.811 12 A HN 0.501 nan 8.150 nan 0.000 0.451 13 A N -0.827 122.005 122.820 0.020 0.000 1.929 13 A HA 0.071 4.391 4.320 -0.000 0.000 0.216 13 A C 2.129 179.715 177.584 0.004 0.000 1.176 13 A CA 1.512 53.564 52.037 0.026 0.000 0.628 13 A CB -0.497 18.534 19.000 0.051 0.000 0.816 13 A HN 0.665 nan 8.150 nan 0.000 0.444 14 L N -0.327 120.897 121.223 0.002 0.000 2.027 14 L HA -0.013 4.327 4.340 -0.000 0.000 0.206 14 L C 2.694 179.541 176.870 -0.039 0.000 1.074 14 L CA 2.070 56.899 54.840 -0.018 0.000 0.745 14 L CB -0.565 41.490 42.059 -0.005 0.000 0.898 14 L HN 0.311 nan 8.230 nan 0.000 0.433 15 A N -0.325 122.480 122.820 -0.025 0.000 1.908 15 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 15 A C 2.442 180.000 177.584 -0.042 0.000 1.181 15 A CA 1.905 53.924 52.037 -0.029 0.000 0.627 15 A CB -1.232 17.759 19.000 -0.016 0.000 0.818 15 A HN 0.607 nan 8.150 nan 0.000 0.445 16 A N -0.542 122.254 122.820 -0.039 0.000 1.851 16 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 16 A C 2.163 179.690 177.584 -0.094 0.000 1.195 16 A CA 1.941 53.949 52.037 -0.049 0.000 0.622 16 A CB -1.141 17.842 19.000 -0.028 0.000 0.831 16 A HN 0.501 nan 8.150 nan 0.000 0.444 17 V N -0.325 119.503 119.914 -0.142 0.000 2.720 17 V HA -0.176 3.944 4.120 -0.000 0.000 0.256 17 V C 2.354 178.315 176.094 -0.222 0.000 1.082 17 V CA 1.747 63.880 62.300 -0.278 0.000 1.101 17 V CB -0.366 31.166 31.823 -0.485 0.000 0.693 17 V HN 0.381 nan 8.190 nan 0.000 0.479 18 V N -0.799 119.032 119.914 -0.138 0.000 2.575 18 V HA -0.078 4.042 4.120 -0.000 0.000 0.242 18 V C 2.225 178.273 176.094 -0.077 0.000 1.045 18 V CA 1.297 63.536 62.300 -0.102 0.000 1.065 18 V CB -0.168 31.613 31.823 -0.071 0.000 0.717 18 V HN 0.514 nan 8.190 nan 0.000 0.467 19 E N 0.176 120.338 120.200 -0.064 0.000 2.016 19 E HA -0.013 4.337 4.350 -0.000 0.000 0.190 19 E C 0.484 177.055 176.600 -0.049 0.000 0.985 19 E CA 0.503 56.875 56.400 -0.047 0.000 0.802 19 E CB -0.036 29.642 29.700 -0.036 0.000 0.762 19 E HN 0.407 nan 8.360 nan 0.000 0.448 20 L N 0.155 121.345 121.223 -0.056 0.000 2.439 20 L HA 0.148 4.488 4.340 -0.000 0.000 0.269 20 L C 1.402 178.225 176.870 -0.077 0.000 1.179 20 L CA -0.052 54.755 54.840 -0.056 0.000 0.828 20 L CB 0.671 42.698 42.059 -0.053 0.000 1.106 20 L HN 0.109 nan 8.230 nan 0.000 0.467 21 G N 0.273 109.035 108.800 -0.065 0.000 3.088 21 G HA2 0.151 4.111 3.960 -0.000 0.000 0.212 21 G HA3 0.151 4.111 3.960 -0.000 0.000 0.212 21 G C 0.285 175.127 174.900 -0.098 0.000 1.173 21 G CA 0.475 45.530 45.100 -0.074 0.000 0.779 21 G HN 0.612 nan 8.290 nan 0.000 0.540 22 S N -1.863 113.769 115.700 -0.114 0.000 2.579 22 S HA 0.561 5.031 4.470 -0.000 0.000 0.272 22 S C 0.181 174.704 174.600 -0.129 0.000 1.141 22 S CA -0.733 57.411 58.200 -0.093 0.000 0.843 22 S CB 1.092 64.289 63.200 -0.004 0.000 1.122 22 S HN -0.132 nan 8.310 nan 0.000 0.468 23 F N 1.197 121.144 119.950 -0.005 0.000 2.186 23 F HA 0.030 4.557 4.527 -0.000 0.000 0.299 23 F C 2.113 177.908 175.800 -0.008 0.000 1.090 23 F CA 1.306 59.303 58.000 -0.005 0.000 1.307 23 F CB -0.385 38.613 39.000 -0.003 0.000 1.019 23 F HN 0.586 nan 8.300 nan 0.000 0.489 24 D N 0.191 120.690 120.400 0.165 0.000 2.087 24 D HA -0.188 4.452 4.640 -0.000 0.000 0.192 24 D C 2.376 178.701 176.300 0.042 0.000 0.993 24 D CA 1.681 55.732 54.000 0.085 0.000 0.828 24 D CB -0.663 40.172 40.800 0.057 0.000 0.968 24 D HN 0.190 nan 8.370 nan 0.000 0.448 25 A N 0.829 123.659 122.820 0.018 0.000 1.933 25 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 25 A C 2.282 179.855 177.584 -0.018 0.000 1.175 25 A CA 2.356 54.387 52.037 -0.010 0.000 0.628 25 A CB -0.851 18.137 19.000 -0.021 0.000 0.814 25 A HN 0.242 nan 8.150 nan 0.000 0.444 26 A N 0.218 123.032 122.820 -0.011 0.000 1.869 26 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 26 A C 2.584 180.172 177.584 0.007 0.000 1.203 26 A CA 2.931 54.962 52.037 -0.008 0.000 0.638 26 A CB -1.410 17.589 19.000 -0.001 0.000 0.831 26 A HN 1.284 nan 8.150 nan 0.000 0.450 27 A N -0.140 122.702 122.820 0.036 0.000 1.896 27 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 27 A C 1.853 179.420 177.584 -0.028 0.000 1.206 27 A CA 2.106 54.159 52.037 0.026 0.000 0.647 27 A CB -0.953 18.072 19.000 0.042 0.000 0.828 27 A HN 0.706 nan 8.150 nan 0.000 0.455 28 E N -1.043 119.131 120.200 -0.043 0.000 2.171 28 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 28 E C 2.196 178.683 176.600 -0.189 0.000 0.997 28 E CA 1.372 57.714 56.400 -0.096 0.000 0.810 28 E CB -0.238 29.425 29.700 -0.062 0.000 0.738 28 E HN 0.727 nan 8.360 nan 0.000 0.467 29 R N 0.755 121.174 120.500 -0.135 0.000 2.223 29 R HA 0.028 4.368 4.340 -0.000 0.000 0.198 29 R C 1.554 177.779 176.300 -0.125 0.000 0.984 29 R CA 0.369 56.386 56.100 -0.139 0.000 1.018 29 R CB 0.281 30.545 30.300 -0.060 0.000 0.945 29 R HN 0.162 nan 8.270 nan 0.000 0.479 30 L N 0.494 121.677 121.223 -0.067 0.000 2.766 30 L HA 0.238 4.578 4.340 -0.000 0.000 0.242 30 L C -0.283 176.702 176.870 0.193 0.000 1.136 30 L CA -0.240 54.649 54.840 0.082 0.000 0.933 30 L CB 0.168 42.266 42.059 0.066 0.000 1.241 30 L HN 0.294 nan 8.230 nan 0.000 0.522 31 H N -1.195 117.887 119.070 0.019 0.000 2.713 31 H HA -0.129 4.427 4.556 -0.000 0.000 0.311 31 H C -0.005 175.334 175.328 0.019 0.000 1.175 31 H CA 0.332 56.391 56.048 0.018 0.000 1.143 31 H CB -1.880 27.892 29.762 0.015 0.000 1.434 31 H HN 0.200 nan 8.280 nan 0.000 0.418 32 V N -0.417 119.551 119.914 0.090 0.000 3.624 32 V HA 0.570 4.690 4.120 -0.000 0.000 0.297 32 V C 0.925 177.049 176.094 0.048 0.000 1.319 32 V CA -0.127 62.214 62.300 0.070 0.000 0.990 32 V CB 1.949 33.811 31.823 0.065 0.000 1.247 32 V HN 0.506 nan 8.190 nan 0.000 0.476 33 T N -2.679 111.901 114.554 0.043 0.000 2.907 33 T HA 0.486 4.836 4.350 -0.000 0.000 0.292 33 T C -2.336 172.386 174.700 0.037 0.000 1.043 33 T CA -1.904 60.216 62.100 0.032 0.000 1.003 33 T CB 2.044 70.924 68.868 0.020 0.000 1.084 33 T HN 0.327 nan 8.240 nan 0.000 0.483 34 P HA -0.157 nan 4.420 nan 0.000 0.215 34 P C 1.810 179.087 177.300 -0.039 0.000 1.157 34 P CA 1.819 64.938 63.100 0.032 0.000 0.874 34 P CB -0.065 31.643 31.700 0.014 0.000 0.790 35 S N -0.919 114.748 115.700 -0.055 0.000 2.428 35 S HA 0.024 4.494 4.470 -0.000 0.000 0.230 35 S C 2.074 176.641 174.600 -0.055 0.000 1.014 35 S CA 0.872 59.019 58.200 -0.089 0.000 0.957 35 S CB -1.281 61.879 63.200 -0.066 0.000 0.784 35 S HN 0.116 nan 8.310 nan 0.000 0.499 36 A N 1.929 124.741 122.820 -0.013 0.000 1.968 36 A HA 0.118 4.438 4.320 -0.000 0.000 0.217 36 A C 2.409 180.012 177.584 0.031 0.000 1.169 36 A CA 1.416 53.458 52.037 0.008 0.000 0.638 36 A CB -0.910 18.102 19.000 0.021 0.000 0.812 36 A HN 0.934 nan 8.150 nan 0.000 0.446 37 V N -3.359 116.592 119.914 0.061 0.000 2.788 37 V HA -0.023 4.097 4.120 -0.000 0.000 0.251 37 V C 2.190 178.381 176.094 0.160 0.000 1.068 37 V CA 1.969 64.347 62.300 0.129 0.000 1.090 37 V CB -0.648 31.297 31.823 0.203 0.000 0.710 37 V HN 0.393 nan 8.190 nan 0.000 0.467 38 S N 0.587 116.291 115.700 0.007 0.000 2.356 38 S HA -0.283 4.187 4.470 -0.000 0.000 0.223 38 S C 2.113 176.698 174.600 -0.025 0.000 1.032 38 S CA 2.095 60.196 58.200 -0.166 0.000 1.005 38 S CB -0.477 62.426 63.200 -0.495 0.000 0.867 38 S HN 0.832 nan 8.310 nan 0.000 0.449 39 Q N 0.374 120.156 119.800 -0.029 0.000 2.378 39 Q HA -0.026 4.314 4.340 -0.000 0.000 0.205 39 Q C 2.056 178.071 176.000 0.025 0.000 0.954 39 Q CA 0.953 56.752 55.803 -0.006 0.000 0.901 39 Q CB -0.278 28.449 28.738 -0.018 0.000 0.981 39 Q HN 0.450 nan 8.270 nan 0.000 0.483 40 R N 0.518 121.044 120.500 0.043 0.000 2.115 40 R HA -0.025 4.315 4.340 -0.000 0.000 0.230 40 R C 2.096 178.434 176.300 0.065 0.000 1.111 40 R CA 1.212 57.343 56.100 0.052 0.000 0.976 40 R CB -0.309 30.028 30.300 0.062 0.000 0.870 40 R HN 0.283 nan 8.270 nan 0.000 0.445 41 I N 0.781 121.412 120.570 0.101 0.000 2.277 41 I HA -0.164 4.006 4.170 -0.000 0.000 0.243 41 I C 1.690 177.852 176.117 0.076 0.000 1.094 41 I CA 1.352 62.717 61.300 0.108 0.000 1.393 41 I CB -0.745 37.375 38.000 0.200 0.000 1.078 41 I HN 0.234 nan 8.210 nan 0.000 0.417 42 K N 0.488 120.929 120.400 0.068 0.000 2.209 42 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 42 K C 2.245 178.863 176.600 0.030 0.000 1.048 42 K CA 1.219 57.532 56.287 0.043 0.000 0.940 42 K CB -0.110 32.406 32.500 0.026 0.000 0.729 42 K HN 0.170 nan 8.250 nan 0.000 0.451 43 S N 1.649 117.366 115.700 0.028 0.000 2.344 43 S HA -0.145 4.325 4.470 -0.000 0.000 0.217 43 S C 1.829 176.442 174.600 0.021 0.000 1.033 43 S CA 1.023 59.236 58.200 0.021 0.000 1.017 43 S CB -0.365 62.846 63.200 0.020 0.000 0.941 43 S HN 0.178 nan 8.310 nan 0.000 0.430 44 L N 2.829 124.067 121.223 0.025 0.000 2.021 44 L HA -0.230 4.110 4.340 -0.000 0.000 0.215 44 L C 2.323 179.205 176.870 0.020 0.000 1.074 44 L CA 2.096 56.949 54.840 0.022 0.000 0.760 44 L CB -1.147 40.927 42.059 0.024 0.000 0.889 44 L HN 0.497 nan 8.230 nan 0.000 0.433 45 E N -1.406 118.809 120.200 0.025 0.000 2.110 45 E HA -0.312 4.038 4.350 -0.000 0.000 0.193 45 E C 2.100 178.711 176.600 0.017 0.000 0.988 45 E CA 1.291 57.704 56.400 0.022 0.000 0.804 45 E CB -0.557 29.160 29.700 0.028 0.000 0.745 45 E HN 0.708 nan 8.360 nan 0.000 0.458 46 Q N 1.221 121.031 119.800 0.017 0.000 2.061 46 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 46 Q C 2.087 178.093 176.000 0.010 0.000 0.984 46 Q CA 2.150 57.960 55.803 0.012 0.000 0.846 46 Q CB -0.043 28.702 28.738 0.011 0.000 0.902 46 Q HN 0.473 nan 8.270 nan 0.000 0.421 47 Q N -0.347 119.459 119.800 0.010 0.000 2.329 47 Q HA 0.018 4.358 4.340 -0.000 0.000 0.208 47 Q C 0.696 176.700 176.000 0.007 0.000 0.934 47 Q CA 0.548 56.356 55.803 0.008 0.000 0.951 47 Q CB 0.639 29.382 28.738 0.008 0.000 1.017 47 Q HN 0.301 nan 8.270 nan 0.000 0.490 48 V N -5.701 114.218 119.914 0.008 0.000 3.392 48 V HA 0.514 4.634 4.120 -0.000 0.000 0.294 48 V C 0.887 176.985 176.094 0.007 0.000 1.561 48 V CA 0.122 62.426 62.300 0.007 0.000 1.056 48 V CB 0.224 32.051 31.823 0.007 0.000 0.882 48 V HN 0.281 nan 8.190 nan 0.000 0.440 49 G N 0.359 109.163 108.800 0.007 0.000 2.198 49 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 49 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 49 G C -0.107 174.798 174.900 0.007 0.000 1.025 49 G CA 1.120 46.224 45.100 0.007 0.000 0.769 49 G HN 0.883 nan 8.290 nan 0.000 0.507 50 Q N -2.393 117.413 119.800 0.009 0.000 2.738 50 Q HA 0.548 4.888 4.340 -0.000 0.000 0.301 50 Q C -0.908 175.100 176.000 0.013 0.000 0.901 50 Q CA -0.643 55.166 55.803 0.010 0.000 0.756 50 Q CB 2.464 31.207 28.738 0.008 0.000 1.463 50 Q HN 0.670 nan 8.270 nan 0.000 0.432 51 V N 3.073 122.995 119.914 0.014 0.000 2.406 51 V HA 0.298 4.418 4.120 -0.000 0.000 0.272 51 V C 0.031 176.134 176.094 0.016 0.000 1.043 51 V CA 0.228 62.540 62.300 0.019 0.000 0.915 51 V CB 0.490 32.326 31.823 0.022 0.000 0.988 51 V HN 0.776 nan 8.190 nan 0.000 0.466 52 L N 6.230 127.464 121.223 0.018 0.000 2.316 52 L HA 0.281 4.621 4.340 -0.000 0.000 0.207 52 L C 0.232 177.104 176.870 0.002 0.000 1.070 52 L CA 0.481 55.327 54.840 0.009 0.000 0.820 52 L CB 0.153 42.218 42.059 0.010 0.000 0.992 52 L HN 0.489 nan 8.230 nan 0.000 0.466 53 V N -0.245 119.676 119.914 0.011 0.000 2.769 53 V HA 0.374 4.494 4.120 -0.000 0.000 0.312 53 V C -0.364 175.741 176.094 0.019 0.000 1.058 53 V CA -0.854 61.442 62.300 -0.006 0.000 0.952 53 V CB 2.789 34.594 31.823 -0.030 0.000 1.019 53 V HN -0.149 nan 8.190 nan 0.000 0.445 54 V N 5.090 125.007 119.914 0.007 0.000 2.370 54 V HA 0.373 4.493 4.120 -0.000 0.000 0.283 54 V C 1.460 177.584 176.094 0.049 0.000 1.023 54 V CA -0.479 61.837 62.300 0.027 0.000 0.857 54 V CB 1.247 33.077 31.823 0.012 0.000 0.985 54 V HN 0.985 nan 8.190 nan 0.000 0.443 55 R N 4.486 125.041 120.500 0.091 0.000 2.153 55 R HA -0.174 4.166 4.340 -0.000 0.000 0.252 55 R C 1.058 177.426 176.300 0.113 0.000 1.158 55 R CA 1.843 58.032 56.100 0.148 0.000 0.975 55 R CB -0.655 29.713 30.300 0.115 0.000 0.871 55 R HN 0.780 nan 8.270 nan 0.000 0.450 56 E N 2.141 122.378 120.200 0.061 0.000 2.529 56 E HA -0.078 4.272 4.350 -0.000 0.000 0.259 56 E C -0.857 175.763 176.600 0.033 0.000 0.966 56 E CA 0.369 56.795 56.400 0.043 0.000 0.937 56 E CB 0.510 30.224 29.700 0.024 0.000 0.923 56 E HN 0.388 nan 8.360 nan 0.000 0.468 57 K N 5.519 125.941 120.400 0.038 0.000 2.185 57 K HA 0.370 4.690 4.320 -0.000 0.000 0.269 57 K C -2.275 174.331 176.600 0.010 0.000 0.987 57 K CA -1.855 54.446 56.287 0.025 0.000 0.865 57 K CB 1.139 33.668 32.500 0.049 0.000 1.090 57 K HN 0.388 nan 8.250 nan 0.000 0.450 58 P HA 0.081 nan 4.420 nan 0.000 0.271 58 P C -0.829 176.451 177.300 -0.033 0.000 1.220 58 P CA -0.636 62.451 63.100 -0.021 0.000 0.768 58 P CB 0.296 31.982 31.700 -0.023 0.000 0.848 59 C N 3.784 123.045 119.300 -0.065 0.000 2.265 59 C HA 0.618 5.078 4.460 -0.000 0.000 0.332 59 C C 0.827 175.765 174.990 -0.087 0.000 1.248 59 C CA -1.092 57.880 59.018 -0.077 0.000 1.727 59 C CB -0.605 27.058 27.740 -0.128 0.000 2.348 59 C HN 0.637 nan 8.230 nan 0.000 0.519 60 R N 2.715 123.182 120.500 -0.055 0.000 2.608 60 R HA 0.815 5.155 4.340 -0.000 0.000 0.255 60 R C -0.062 176.210 176.300 -0.046 0.000 1.086 60 R CA -0.407 55.663 56.100 -0.050 0.000 1.125 60 R CB 0.605 30.885 30.300 -0.033 0.000 1.193 60 R HN 0.698 nan 8.270 nan 0.000 0.553 61 A N 0.920 123.717 122.820 -0.039 0.000 2.407 61 A HA 0.244 4.564 4.320 -0.000 0.000 0.248 61 A C 0.347 177.920 177.584 -0.018 0.000 1.082 61 A CA -0.136 51.883 52.037 -0.030 0.000 0.785 61 A CB 0.226 19.210 19.000 -0.026 0.000 1.020 61 A HN 0.787 nan 8.150 nan 0.000 0.489 62 T N -0.043 114.504 114.554 -0.012 0.000 2.910 62 T HA 0.278 4.628 4.350 -0.000 0.000 0.293 62 T C 1.290 175.987 174.700 -0.005 0.000 1.015 62 T CA 0.322 62.419 62.100 -0.005 0.000 1.094 62 T CB 0.592 69.461 68.868 0.000 0.000 0.968 62 T HN 0.571 nan 8.240 nan 0.000 0.521 63 T N 2.541 117.093 114.554 -0.003 0.000 2.649 63 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 63 T C 2.129 176.828 174.700 -0.002 0.000 1.036 63 T CA 2.058 64.156 62.100 -0.003 0.000 1.157 63 T CB -0.895 67.972 68.868 -0.002 0.000 0.861 63 T HN 0.913 nan 8.240 nan 0.000 0.445 64 A N 0.382 123.202 122.820 -0.000 0.000 2.239 64 A HA 0.365 4.684 4.320 -0.000 0.000 0.209 64 A C 2.132 179.716 177.584 0.000 0.000 1.171 64 A CA 1.147 53.184 52.037 0.001 0.000 0.768 64 A CB -0.484 18.517 19.000 0.003 0.000 0.790 64 A HN 0.543 nan 8.150 nan 0.000 0.478 65 G N -1.047 107.752 108.800 -0.002 0.000 3.062 65 G HA2 0.195 4.155 3.960 -0.000 0.000 0.228 65 G HA3 0.195 4.155 3.960 -0.000 0.000 0.228 65 G C 1.166 176.062 174.900 -0.006 0.000 1.094 65 G CA 0.218 45.316 45.100 -0.003 0.000 0.782 65 G HN 0.278 nan 8.290 nan 0.000 0.541 66 I N 1.974 122.540 120.570 -0.006 0.000 2.127 66 I HA -0.101 4.069 4.170 -0.000 0.000 0.241 66 I C -0.155 175.959 176.117 -0.006 0.000 1.075 66 I CA 1.492 62.788 61.300 -0.007 0.000 1.334 66 I CB -1.591 36.405 38.000 -0.006 0.000 1.040 66 I HN 0.041 nan 8.210 nan 0.000 0.405 67 P HA -0.150 nan 4.420 nan 0.000 0.216 67 P C 2.185 179.483 177.300 -0.003 0.000 1.150 67 P CA 1.378 64.476 63.100 -0.003 0.000 0.843 67 P CB -0.035 31.664 31.700 -0.001 0.000 0.787 68 L N -1.817 119.405 121.223 -0.003 0.000 2.217 68 L HA -0.104 4.236 4.340 -0.000 0.000 0.211 68 L C 2.276 179.144 176.870 -0.004 0.000 1.107 68 L CA 0.672 55.511 54.840 -0.002 0.000 0.783 68 L CB -0.781 41.278 42.059 -0.000 0.000 0.919 68 L HN 0.034 nan 8.230 nan 0.000 0.442 69 L N -0.026 121.192 121.223 -0.007 0.000 2.056 69 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 69 L C 2.647 179.513 176.870 -0.007 0.000 1.078 69 L CA 1.622 56.457 54.840 -0.010 0.000 0.749 69 L CB -0.662 41.389 42.059 -0.014 0.000 0.901 69 L HN 0.090 nan 8.230 nan 0.000 0.433 70 R N -0.670 119.826 120.500 -0.006 0.000 2.081 70 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 70 R C 2.320 178.618 176.300 -0.003 0.000 1.131 70 R CA 1.945 58.042 56.100 -0.004 0.000 0.960 70 R CB -0.537 29.761 30.300 -0.003 0.000 0.856 70 R HN 0.456 nan 8.270 nan 0.000 0.436 71 L N 0.832 122.054 121.223 -0.002 0.000 1.989 71 L HA -0.153 4.187 4.340 -0.000 0.000 0.211 71 L C 2.348 179.218 176.870 -0.000 0.000 1.071 71 L CA 2.338 57.178 54.840 -0.001 0.000 0.749 71 L CB -0.819 41.240 42.059 0.000 0.000 0.890 71 L HN 0.235 nan 8.230 nan 0.000 0.431 72 A N -0.478 122.341 122.820 -0.001 0.000 1.927 72 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 72 A C 2.436 180.020 177.584 -0.000 0.000 1.185 72 A CA 2.548 54.585 52.037 -0.000 0.000 0.639 72 A CB -1.375 17.624 19.000 -0.002 0.000 0.820 72 A HN 0.666 nan 8.150 nan 0.000 0.451 73 A N 0.171 122.990 122.820 -0.002 0.000 1.835 73 A HA -0.223 4.097 4.320 -0.000 0.000 0.215 73 A C 2.237 179.821 177.584 0.000 0.000 1.199 73 A CA 1.922 53.958 52.037 -0.001 0.000 0.615 73 A CB -0.855 18.143 19.000 -0.003 0.000 0.838 73 A HN 0.766 nan 8.150 nan 0.000 0.444 74 Q N -0.992 118.808 119.800 -0.000 0.000 2.124 74 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 74 Q C 1.899 177.900 176.000 0.002 0.000 0.977 74 Q CA 1.932 57.735 55.803 0.001 0.000 0.850 74 Q CB -1.210 27.528 28.738 0.000 0.000 0.901 74 Q HN 0.489 nan 8.270 nan 0.000 0.429 75 T N 1.987 116.542 114.554 0.002 0.000 2.624 75 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 75 T C 2.085 176.787 174.700 0.003 0.000 1.041 75 T CA 2.072 64.173 62.100 0.002 0.000 1.159 75 T CB -0.521 68.348 68.868 0.003 0.000 0.863 75 T HN 0.565 nan 8.240 nan 0.000 0.434 76 A N 1.023 123.846 122.820 0.004 0.000 1.933 76 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 76 A C 2.255 179.843 177.584 0.005 0.000 1.175 76 A CA 1.315 53.355 52.037 0.005 0.000 0.628 76 A CB -0.727 18.277 19.000 0.006 0.000 0.814 76 A HN 0.415 nan 8.150 nan 0.000 0.444 77 L N -0.136 121.090 121.223 0.004 0.000 2.046 77 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 77 L C 2.183 179.055 176.870 0.005 0.000 1.077 77 L CA 1.579 56.422 54.840 0.004 0.000 0.747 77 L CB -0.585 41.476 42.059 0.003 0.000 0.896 77 L HN 0.404 nan 8.230 nan 0.000 0.432 78 L N -0.655 120.570 121.223 0.004 0.000 1.961 78 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 78 L C 2.545 179.418 176.870 0.005 0.000 1.072 78 L CA 1.748 56.591 54.840 0.004 0.000 0.749 78 L CB -0.877 41.184 42.059 0.003 0.000 0.889 78 L HN 0.293 nan 8.230 nan 0.000 0.432 79 E N 0.159 120.362 120.200 0.005 0.000 2.113 79 E HA -0.280 4.070 4.350 -0.000 0.000 0.210 79 E C 2.157 178.762 176.600 0.008 0.000 1.040 79 E CA 1.951 58.355 56.400 0.006 0.000 0.847 79 E CB -0.247 29.457 29.700 0.007 0.000 0.755 79 E HN 0.444 nan 8.360 nan 0.000 0.459 80 S N 1.483 117.188 115.700 0.009 0.000 2.414 80 S HA -0.266 4.204 4.470 -0.000 0.000 0.225 80 S C 1.857 176.463 174.600 0.011 0.000 1.041 80 S CA 1.935 60.141 58.200 0.010 0.000 1.114 80 S CB -0.700 62.505 63.200 0.010 0.000 1.064 80 S HN 0.437 nan 8.310 nan 0.000 0.420 81 E N 2.150 122.355 120.200 0.009 0.000 2.209 81 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 81 E C 2.175 178.781 176.600 0.010 0.000 0.993 81 E CA 1.022 57.428 56.400 0.009 0.000 0.819 81 E CB -0.422 29.282 29.700 0.008 0.000 0.745 81 E HN 0.535 nan 8.360 nan 0.000 0.477 82 A N 2.381 125.206 122.820 0.009 0.000 1.858 82 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 82 A C 2.355 179.946 177.584 0.012 0.000 1.190 82 A CA 1.145 53.187 52.037 0.009 0.000 0.617 82 A CB -0.791 18.212 19.000 0.006 0.000 0.827 82 A HN 0.191 nan 8.150 nan 0.000 0.443 83 L N -0.626 120.605 121.223 0.013 0.000 2.081 83 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 83 L C 3.076 179.958 176.870 0.021 0.000 1.080 83 L CA 1.074 55.924 54.840 0.017 0.000 0.754 83 L CB -0.792 41.278 42.059 0.017 0.000 0.893 83 L HN 0.486 nan 8.230 nan 0.000 0.433 84 A N 0.307 123.138 122.820 0.018 0.000 1.834 84 A HA -0.313 4.007 4.320 -0.000 0.000 0.216 84 A C 2.235 179.832 177.584 0.022 0.000 1.203 84 A CA 2.016 54.065 52.037 0.020 0.000 0.621 84 A CB -0.863 18.146 19.000 0.016 0.000 0.841 84 A HN 0.468 nan 8.150 nan 0.000 0.446 85 E N -0.047 120.165 120.200 0.019 0.000 2.164 85 E HA -0.250 4.100 4.350 -0.000 0.000 0.206 85 E C 1.190 177.805 176.600 0.025 0.000 1.032 85 E CA 1.693 58.105 56.400 0.020 0.000 0.832 85 E CB -0.393 29.317 29.700 0.016 0.000 0.742 85 E HN 0.798 nan 8.360 nan 0.000 0.460 94 R N 0.476 120.986 120.500 0.017 0.000 2.491 94 R HA 0.336 4.676 4.340 -0.000 0.000 0.283 94 R C -0.652 175.663 176.300 0.025 0.000 1.072 94 R CA 0.294 56.405 56.100 0.018 0.000 1.048 94 R CB 0.548 30.857 30.300 0.014 0.000 0.983 94 R HN 0.494 nan 8.270 nan 0.000 0.450 95 T N 3.981 118.553 114.554 0.029 0.000 2.851 95 T HA 0.145 4.495 4.350 -0.000 0.000 0.298 95 T C -0.058 174.667 174.700 0.042 0.000 0.977 95 T CA -0.252 61.872 62.100 0.039 0.000 1.126 95 T CB 0.690 69.583 68.868 0.042 0.000 0.916 95 T HN 0.332 nan 8.240 nan 0.000 0.529 96 R N 3.429 123.959 120.500 0.050 0.000 2.265 96 R HA 0.523 4.863 4.340 -0.000 0.000 0.319 96 R C -0.547 175.790 176.300 0.062 0.000 1.006 96 R CA -0.792 55.340 56.100 0.053 0.000 0.880 96 R CB -0.018 30.314 30.300 0.053 0.000 1.077 96 R HN 0.768 nan 8.270 nan 0.000 0.454 97 I N 0.922 121.527 120.570 0.058 0.000 2.439 97 I HA 0.488 4.658 4.170 -0.000 0.000 0.285 97 I C -1.052 175.100 176.117 0.058 0.000 1.021 97 I CA -0.555 60.778 61.300 0.054 0.000 1.091 97 I CB 2.525 40.561 38.000 0.060 0.000 1.242 97 I HN 0.407 nan 8.210 nan 0.000 0.439 98 T N 7.923 122.497 114.554 0.034 0.000 2.767 98 T HA 0.635 4.985 4.350 -0.000 0.000 0.288 98 T C -0.096 174.611 174.700 0.011 0.000 0.963 98 T CA -0.108 62.013 62.100 0.035 0.000 1.019 98 T CB 0.859 69.752 68.868 0.040 0.000 0.923 98 T HN 0.450 nan 8.240 nan 0.000 0.468 99 I N 2.108 122.713 120.570 0.059 0.000 2.647 99 I HA 0.650 4.820 4.170 -0.000 0.000 0.295 99 I C -0.100 176.025 176.117 0.012 0.000 1.078 99 I CA -1.302 60.044 61.300 0.078 0.000 1.048 99 I CB 2.007 40.165 38.000 0.262 0.000 1.239 99 I HN 0.609 nan 8.210 nan 0.000 0.421 100 A N 5.617 128.411 122.820 -0.042 0.000 2.305 100 A HA 0.879 5.199 4.320 -0.000 0.000 0.322 100 A C -0.798 176.698 177.584 -0.147 0.000 1.187 100 A CA -0.446 51.541 52.037 -0.083 0.000 0.825 100 A CB 1.115 20.072 19.000 -0.071 0.000 1.164 100 A HN 0.443 nan 8.150 nan 0.000 0.498 101 V N 3.325 123.099 119.914 -0.233 0.000 2.888 101 V HA 0.341 4.461 4.120 -0.000 0.000 0.309 101 V C -0.417 175.532 176.094 -0.241 0.000 1.114 101 V CA -1.242 60.842 62.300 -0.360 0.000 0.940 101 V CB 2.058 33.384 31.823 -0.829 0.000 1.021 101 V HN 1.047 nan 8.190 nan 0.000 0.426 102 N N 2.863 121.450 118.700 -0.188 0.000 2.503 102 N HA 0.270 5.010 4.740 -0.000 0.000 0.267 102 N C 1.043 176.428 175.510 -0.209 0.000 1.214 102 N CA 0.207 53.161 53.050 -0.160 0.000 0.959 102 N CB 2.007 40.433 38.487 -0.102 0.000 1.142 102 N HN 0.749 nan 8.380 nan 0.000 0.455 103 A N 1.479 124.163 122.820 -0.227 0.000 1.908 103 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 103 A C 1.454 178.917 177.584 -0.202 0.000 1.181 103 A CA 1.563 53.478 52.037 -0.204 0.000 0.627 103 A CB -0.423 18.434 19.000 -0.239 0.000 0.818 103 A HN 0.780 nan 8.150 nan 0.000 0.445 104 D N -0.476 119.778 120.400 -0.243 0.000 2.312 104 D HA -0.017 4.623 4.640 -0.000 0.000 0.211 104 D C 1.985 178.213 176.300 -0.120 0.000 0.964 104 D CA 1.132 55.038 54.000 -0.157 0.000 0.877 104 D CB 0.005 40.748 40.800 -0.095 0.000 0.924 104 D HN 0.398 nan 8.370 nan 0.000 0.515 105 S N 0.411 116.000 115.700 -0.185 0.000 2.388 105 S HA -0.053 4.417 4.470 -0.000 0.000 0.223 105 S C 1.752 176.039 174.600 -0.522 0.000 1.034 105 S CA 0.268 58.225 58.200 -0.405 0.000 0.963 105 S CB 0.069 63.028 63.200 -0.402 0.000 0.827 105 S HN 0.106 nan 8.310 nan 0.000 0.481 106 M N 2.272 121.650 119.600 -0.370 0.000 2.279 106 M HA 0.125 4.605 4.480 -0.000 0.000 0.264 106 M C 1.562 177.785 176.300 -0.127 0.000 1.062 106 M CA 0.943 56.096 55.300 -0.244 0.000 1.099 106 M CB -0.552 31.944 32.600 -0.174 0.000 1.394 106 M HN 0.228 nan 8.290 nan 0.000 0.426 107 A N -2.158 120.598 122.820 -0.106 0.000 2.251 107 A HA 0.171 4.491 4.320 -0.000 0.000 0.209 107 A C 1.780 179.355 177.584 -0.013 0.000 1.187 107 A CA 1.243 53.267 52.037 -0.023 0.000 0.823 107 A CB -0.346 18.659 19.000 0.009 0.000 0.846 107 A HN 0.522 nan 8.150 nan 0.000 0.486 108 T N -2.591 111.922 114.554 -0.068 0.000 3.422 108 T HA 0.133 4.483 4.350 -0.000 0.000 0.179 108 T C 1.113 175.832 174.700 0.033 0.000 0.946 108 T CA 0.552 62.654 62.100 0.004 0.000 1.025 108 T CB -0.192 68.710 68.868 0.058 0.000 1.298 108 T HN 0.689 nan 8.240 nan 0.000 0.312 109 W N 0.140 121.429 121.300 -0.018 0.000 2.915 109 W HA 0.311 4.971 4.660 0.000 0.000 0.276 109 W C 1.495 177.972 176.519 -0.070 0.000 1.215 109 W CA -0.211 57.103 57.345 -0.051 0.000 1.514 109 W CB -0.882 28.538 29.460 -0.065 0.000 1.017 109 W HN 0.328 nan 8.180 nan 0.000 0.598 110 F N 3.873 123.218 119.950 -1.009 0.000 2.269 110 F HA -0.201 4.326 4.527 -0.000 0.000 0.301 110 F C 2.755 178.148 175.800 -0.677 0.000 1.082 110 F CA 2.513 59.863 58.000 -1.084 0.000 1.360 110 F CB -0.149 38.141 39.000 -1.183 0.000 1.041 110 F HN -0.075 nan 8.300 nan 0.000 0.512 111 S N 0.307 115.718 115.700 -0.481 0.000 2.447 111 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 111 S C 2.237 176.513 174.600 -0.539 0.000 1.006 111 S CA 0.669 58.484 58.200 -0.642 0.000 0.957 111 S CB -0.771 62.314 63.200 -0.192 0.000 0.773 111 S HN 0.398 nan 8.310 nan 0.000 0.507 112 A N 1.414 124.032 122.820 -0.337 0.000 1.948 112 A HA -0.025 4.295 4.320 -0.000 0.000 0.220 112 A C 2.367 179.777 177.584 -0.289 0.000 1.177 112 A CA 1.713 53.624 52.037 -0.210 0.000 0.636 112 A CB -1.363 17.567 19.000 -0.116 0.000 0.815 112 A HN 0.527 nan 8.150 nan 0.000 0.449 113 V N -0.856 118.737 119.914 -0.535 0.000 2.546 113 V HA -0.259 3.861 4.120 -0.000 0.000 0.254 113 V C 2.193 178.119 176.094 -0.279 0.000 1.076 113 V CA 1.964 63.943 62.300 -0.535 0.000 1.087 113 V CB -0.942 30.291 31.823 -0.985 0.000 0.674 113 V HN 0.592 nan 8.190 nan 0.000 0.470 114 F N 0.370 120.197 119.950 -0.205 0.000 2.293 114 F HA -0.088 4.439 4.527 0.000 0.000 0.300 114 F C 2.121 177.868 175.800 -0.089 0.000 1.086 114 F CA 1.103 59.032 58.000 -0.119 0.000 1.375 114 F CB -1.007 37.948 39.000 -0.076 0.000 1.045 114 F HN 0.295 nan 8.300 nan 0.000 0.516 115 D N -0.424 120.020 120.400 0.074 0.000 2.178 115 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 115 D C 2.477 178.779 176.300 0.002 0.000 0.980 115 D CA 1.392 55.409 54.000 0.027 0.000 0.842 115 D CB -0.681 40.116 40.800 -0.004 0.000 0.948 115 D HN 0.308 nan 8.370 nan 0.000 0.472 116 G N -0.732 108.054 108.800 -0.023 0.000 2.985 116 G HA2 0.094 4.054 3.960 -0.000 0.000 0.209 116 G HA3 0.094 4.054 3.960 -0.000 0.000 0.209 116 G C 0.937 175.827 174.900 -0.016 0.000 1.165 116 G CA -0.085 44.994 45.100 -0.034 0.000 0.776 116 G HN 0.246 nan 8.290 nan 0.000 0.541 117 L N 0.403 121.635 121.223 0.015 0.000 3.229 117 L HA 0.274 4.614 4.340 -0.000 0.000 0.286 117 L C 2.068 178.955 176.870 0.027 0.000 1.239 117 L CA -0.073 54.784 54.840 0.028 0.000 1.035 117 L CB 1.022 43.118 42.059 0.063 0.000 1.408 117 L HN 0.167 nan 8.230 nan 0.000 0.593 118 G N -0.086 108.722 108.800 0.013 0.000 2.848 118 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.208 118 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.208 118 G C 0.881 175.778 174.900 -0.005 0.000 1.152 118 G CA 0.615 45.713 45.100 -0.004 0.000 0.789 118 G HN 0.549 nan 8.290 nan 0.000 0.531 119 D N -0.046 120.355 120.400 0.001 0.000 2.398 119 D HA 0.027 4.667 4.640 -0.000 0.000 0.210 119 D C 1.171 177.475 176.300 0.007 0.000 1.094 119 D CA 0.154 54.156 54.000 0.002 0.000 0.839 119 D CB 0.033 40.835 40.800 0.002 0.000 0.963 119 D HN 0.286 nan 8.370 nan 0.000 0.506 120 V N -2.278 117.642 119.914 0.011 0.000 3.285 120 V HA 0.635 4.755 4.120 -0.000 0.000 0.302 120 V C -0.941 175.162 176.094 0.014 0.000 1.247 120 V CA -1.076 61.234 62.300 0.018 0.000 1.035 120 V CB 1.657 33.497 31.823 0.027 0.000 1.223 120 V HN -0.084 nan 8.190 nan 0.000 0.475 121 L N 1.474 122.710 121.223 0.022 0.000 2.342 121 L HA 0.583 4.923 4.340 -0.000 0.000 0.276 121 L C -0.354 176.535 176.870 0.032 0.000 0.997 121 L CA -0.322 54.528 54.840 0.017 0.000 0.838 121 L CB 0.798 42.866 42.059 0.016 0.000 1.224 121 L HN 0.610 nan 8.230 nan 0.000 0.416 122 L N 3.020 124.262 121.223 0.032 0.000 2.417 122 L HA 0.320 4.660 4.340 -0.000 0.000 0.268 122 L C -0.042 176.862 176.870 0.057 0.000 1.158 122 L CA -0.168 54.712 54.840 0.067 0.000 0.819 122 L CB 0.859 42.980 42.059 0.104 0.000 1.112 122 L HN 0.498 nan 8.230 nan 0.000 0.458 123 D N 2.329 122.774 120.400 0.074 0.000 2.408 123 D HA 0.271 4.911 4.640 -0.000 0.000 0.261 123 D C -1.003 175.341 176.300 0.074 0.000 1.190 123 D CA -0.269 53.768 54.000 0.061 0.000 0.910 123 D CB 1.264 42.096 40.800 0.052 0.000 1.097 123 D HN 0.008 nan 8.370 nan 0.000 0.522 124 V N 4.779 124.743 119.914 0.084 0.000 2.407 124 V HA 0.480 4.600 4.120 -0.000 0.000 0.278 124 V C 0.381 176.496 176.094 0.035 0.000 1.037 124 V CA -0.593 61.758 62.300 0.085 0.000 0.900 124 V CB 1.221 33.139 31.823 0.159 0.000 0.983 124 V HN 0.286 nan 8.190 nan 0.000 0.459 125 R N 4.955 125.456 120.500 0.001 0.000 2.445 125 R HA 0.551 4.891 4.340 -0.000 0.000 0.308 125 R C -1.093 175.175 176.300 -0.052 0.000 0.961 125 R CA -0.844 55.249 56.100 -0.012 0.000 0.862 125 R CB 1.964 32.265 30.300 0.001 0.000 1.144 125 R HN 0.418 nan 8.270 nan 0.000 0.447 126 I N 3.491 124.035 120.570 -0.043 0.000 2.291 126 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 126 I C 0.301 176.385 176.117 -0.056 0.000 1.050 126 I CA -0.117 61.144 61.300 -0.064 0.000 1.245 126 I CB 0.465 38.443 38.000 -0.036 0.000 1.405 126 I HN 0.391 nan 8.210 nan 0.000 0.478 127 E N 3.990 124.150 120.200 -0.068 0.000 2.429 127 E HA 0.383 4.733 4.350 -0.000 0.000 0.276 127 E C -0.999 175.571 176.600 -0.050 0.000 0.953 127 E CA -0.666 55.705 56.400 -0.048 0.000 0.787 127 E CB 2.431 32.138 29.700 0.010 0.000 1.307 127 E HN 0.531 nan 8.360 nan 0.000 0.458 128 D N -1.019 119.365 120.400 -0.027 0.000 2.529 128 D HA 0.056 4.696 4.640 -0.000 0.000 0.273 128 D C 1.127 177.440 176.300 0.022 0.000 1.197 128 D CA -0.458 53.528 54.000 -0.023 0.000 1.070 128 D CB 0.574 41.359 40.800 -0.024 0.000 1.134 128 D HN 0.405 nan 8.370 nan 0.000 0.590 129 Q N -0.509 119.301 119.800 0.017 0.000 2.014 129 Q HA -0.280 4.060 4.340 -0.000 0.000 0.207 129 Q C 0.975 176.996 176.000 0.034 0.000 0.993 129 Q CA 2.303 58.120 55.803 0.024 0.000 0.850 129 Q CB -0.275 28.475 28.738 0.019 0.000 0.916 129 Q HN 0.523 nan 8.270 nan 0.000 0.417 130 D N -0.680 119.753 120.400 0.056 0.000 2.117 130 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 130 D C 1.846 178.159 176.300 0.022 0.000 0.987 130 D CA 1.349 55.373 54.000 0.040 0.000 0.829 130 D CB -0.227 40.609 40.800 0.060 0.000 0.961 130 D HN 0.443 nan 8.370 nan 0.000 0.460 131 H N -0.506 118.553 119.070 -0.017 0.000 2.403 131 H HA 0.076 4.632 4.556 -0.000 0.000 0.298 131 H C 2.227 177.543 175.328 -0.019 0.000 1.059 131 H CA 0.889 56.928 56.048 -0.014 0.000 1.363 131 H CB 0.213 29.968 29.762 -0.012 0.000 1.410 131 H HN 0.031 nan 8.280 nan 0.000 0.528 132 S N 0.610 116.361 115.700 0.084 0.000 2.368 132 S HA -0.237 4.233 4.470 -0.000 0.000 0.226 132 S C 2.462 177.057 174.600 -0.008 0.000 1.044 132 S CA 1.251 59.459 58.200 0.013 0.000 1.062 132 S CB -0.325 62.867 63.200 -0.014 0.000 0.931 132 S HN 0.547 nan 8.310 nan 0.000 0.440 133 A N 1.453 124.266 122.820 -0.011 0.000 1.908 133 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 133 A C 2.089 179.663 177.584 -0.018 0.000 1.181 133 A CA 1.889 53.913 52.037 -0.021 0.000 0.627 133 A CB -0.636 18.348 19.000 -0.027 0.000 0.818 133 A HN 0.501 nan 8.150 nan 0.000 0.445 134 R N -0.870 119.605 120.500 -0.040 0.000 2.070 134 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 134 R C 1.924 178.223 176.300 -0.001 0.000 1.138 134 R CA 1.693 57.764 56.100 -0.050 0.000 0.936 134 R CB -0.493 29.730 30.300 -0.128 0.000 0.839 134 R HN 0.359 nan 8.270 nan 0.000 0.429 135 L N 1.316 122.548 121.223 0.015 0.000 2.051 135 L HA -0.234 4.106 4.340 -0.000 0.000 0.214 135 L C 2.351 179.281 176.870 0.100 0.000 1.076 135 L CA 1.586 56.457 54.840 0.051 0.000 0.758 135 L CB -0.931 41.151 42.059 0.039 0.000 0.890 135 L HN 0.285 nan 8.230 nan 0.000 0.433 136 L N -1.352 119.919 121.223 0.081 0.000 1.948 136 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 136 L C 2.696 179.700 176.870 0.224 0.000 1.074 136 L CA 1.315 56.262 54.840 0.177 0.000 0.753 136 L CB -0.502 41.602 42.059 0.075 0.000 0.888 136 L HN 0.116 nan 8.230 nan 0.000 0.432 137 R N -0.014 120.544 120.500 0.097 0.000 2.133 137 R HA -0.208 4.132 4.340 -0.000 0.000 0.247 137 R C 1.832 178.147 176.300 0.025 0.000 1.151 137 R CA 1.632 57.757 56.100 0.042 0.000 0.971 137 R CB -0.218 30.084 30.300 0.005 0.000 0.866 137 R HN 0.437 nan 8.270 nan 0.000 0.447 138 E N -0.859 119.369 120.200 0.047 0.000 2.476 138 E HA 0.069 4.419 4.350 -0.000 0.000 0.191 138 E C 0.523 177.155 176.600 0.054 0.000 1.064 138 E CA 0.271 56.689 56.400 0.029 0.000 0.866 138 E CB 0.606 30.321 29.700 0.025 0.000 0.952 138 E HN 0.525 nan 8.360 nan 0.000 0.492 139 G N 1.588 110.458 108.800 0.116 0.000 2.225 139 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.267 139 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.267 139 G C 0.847 175.958 174.900 0.351 0.000 1.024 139 G CA 0.613 45.803 45.100 0.149 0.000 0.784 139 G HN 0.394 nan 8.290 nan 0.000 0.507 140 V N -1.899 118.198 119.914 0.306 0.000 2.922 140 V HA 0.747 4.867 4.120 -0.000 0.000 0.242 140 V C 1.391 177.614 176.094 0.215 0.000 1.094 140 V CA 1.712 64.154 62.300 0.236 0.000 1.106 140 V CB 0.312 32.210 31.823 0.125 0.000 0.799 140 V HN 1.608 nan 8.190 nan 0.000 0.474 141 A N 1.312 124.231 122.820 0.166 0.000 2.274 141 A HA 0.586 4.906 4.320 -0.000 0.000 0.309 141 A C 0.845 178.204 177.584 -0.375 0.000 1.226 141 A CA -0.005 52.004 52.037 -0.046 0.000 0.853 141 A CB 1.068 20.029 19.000 -0.064 0.000 1.146 141 A HN 0.541 nan 8.150 nan 0.000 0.518 142 M N 2.626 121.754 119.600 -0.787 0.000 2.319 142 M HA 0.155 4.635 4.480 -0.000 0.000 0.265 142 M C 0.577 176.166 176.300 -1.184 0.000 1.068 142 M CA 1.897 56.138 55.300 -1.765 0.000 1.118 142 M CB 0.058 32.033 32.600 -1.041 0.000 1.395 142 M HN 0.762 nan 8.290 nan 0.000 0.435 143 G N 0.132 108.519 108.800 -0.688 0.000 2.673 143 G HA2 0.636 4.596 3.960 -0.000 0.000 0.292 143 G HA3 0.636 4.596 3.960 -0.000 0.000 0.292 143 G C -2.213 172.213 174.900 -0.790 0.000 1.450 143 G CA -0.232 44.337 45.100 -0.886 0.000 0.837 143 G HN 0.395 nan 8.290 nan 0.000 0.505 144 A N 0.142 122.394 122.820 -0.947 0.000 2.422 144 A HA 0.754 5.074 4.320 -0.000 0.000 0.302 144 A C -0.599 176.860 177.584 -0.208 0.000 1.041 144 A CA -0.553 51.238 52.037 -0.410 0.000 0.708 144 A CB 1.897 20.760 19.000 -0.229 0.000 1.257 144 A HN 1.374 nan 8.150 nan 0.000 0.414 145 V N 2.022 122.026 119.914 0.149 0.000 2.455 145 V HA 0.611 4.731 4.120 -0.000 0.000 0.273 145 V C 0.674 176.852 176.094 0.140 0.000 1.045 145 V CA 0.578 63.063 62.300 0.310 0.000 0.976 145 V CB 0.803 32.798 31.823 0.286 0.000 0.993 145 V HN 1.066 nan 8.190 nan 0.000 0.475 146 T N 2.016 116.684 114.554 0.190 0.000 2.821 146 T HA 0.339 4.689 4.350 -0.000 0.000 0.306 146 T C 0.747 175.589 174.700 0.237 0.000 1.313 146 T CA 0.240 62.426 62.100 0.143 0.000 1.012 146 T CB 2.006 70.920 68.868 0.077 0.000 1.298 146 T HN 0.762 nan 8.240 nan 0.000 0.502 147 T N -0.877 113.788 114.554 0.185 0.000 3.107 147 T HA 0.305 4.655 4.350 -0.000 0.000 0.249 147 T C 0.549 175.408 174.700 0.265 0.000 1.096 147 T CA -0.012 62.233 62.100 0.241 0.000 1.012 147 T CB -0.074 68.872 68.868 0.130 0.000 0.977 147 T HN 0.581 nan 8.240 nan 0.000 0.527 148 E N 1.342 121.626 120.200 0.139 0.000 2.289 148 E HA 0.252 4.602 4.350 -0.000 0.000 0.278 148 E C 1.021 177.450 176.600 -0.286 0.000 1.032 148 E CA -0.530 55.857 56.400 -0.021 0.000 0.854 148 E CB 0.818 30.495 29.700 -0.039 0.000 1.046 148 E HN 0.316 nan 8.360 nan 0.000 0.409 149 R N 3.912 124.140 120.500 -0.453 0.000 2.175 149 R HA 0.076 4.416 4.340 -0.000 0.000 0.202 149 R C -0.106 175.917 176.300 -0.462 0.000 1.018 149 R CA 0.045 55.605 56.100 -0.900 0.000 1.029 149 R CB 0.245 30.167 30.300 -0.630 0.000 0.959 149 R HN 0.518 nan 8.270 nan 0.000 0.480 150 N N 4.133 122.681 118.700 -0.253 0.000 2.488 150 N HA 0.155 4.895 4.740 -0.000 0.000 0.274 150 N C -2.486 172.944 175.510 -0.132 0.000 1.111 150 N CA -1.380 51.576 53.050 -0.158 0.000 0.974 150 N CB 1.028 39.454 38.487 -0.101 0.000 1.089 150 N HN 0.143 nan 8.380 nan 0.000 0.465 151 P HA -0.049 nan 4.420 nan 0.000 0.264 151 P C 0.139 177.403 177.300 -0.061 0.000 1.183 151 P CA 0.065 63.116 63.100 -0.082 0.000 0.763 151 P CB 0.718 32.380 31.700 -0.063 0.000 0.807 152 V N 6.306 126.190 119.914 -0.049 0.000 2.834 152 V HA 0.126 4.246 4.120 -0.000 0.000 0.301 152 V C -1.782 174.304 176.094 -0.013 0.000 1.066 152 V CA -1.652 60.630 62.300 -0.030 0.000 1.052 152 V CB 0.183 31.992 31.823 -0.023 0.000 1.021 152 V HN 0.538 nan 8.190 nan 0.000 0.480 153 P HA 0.080 nan 4.420 nan 0.000 0.255 153 P C 0.736 178.039 177.300 0.005 0.000 1.161 153 P CA 1.694 64.788 63.100 -0.010 0.000 0.768 153 P CB -0.052 31.637 31.700 -0.017 0.000 0.746 154 G N 1.529 110.331 108.800 0.004 0.000 2.157 154 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.248 154 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.248 154 G C 0.104 175.050 174.900 0.078 0.000 0.979 154 G CA -0.200 44.909 45.100 0.015 0.000 0.650 154 G HN 0.653 nan 8.290 nan 0.000 0.529 155 C N -0.263 119.075 119.300 0.063 0.000 2.614 155 C HA 0.867 5.327 4.460 -0.000 0.000 0.320 155 C C 0.637 175.642 174.990 0.025 0.000 1.200 155 C CA -0.981 58.082 59.018 0.075 0.000 1.700 155 C CB 1.727 29.491 27.740 0.039 0.000 2.275 155 C HN 0.661 nan 8.230 nan 0.000 0.492 156 R N 0.867 121.383 120.500 0.027 0.000 2.598 156 R HA 0.776 5.116 4.340 -0.000 0.000 0.279 156 R C -1.597 174.659 176.300 -0.073 0.000 0.984 156 R CA -0.273 55.810 56.100 -0.028 0.000 0.999 156 R CB 1.063 31.368 30.300 0.008 0.000 1.114 156 R HN 0.596 nan 8.270 nan 0.000 0.493 157 V N 4.402 124.224 119.914 -0.154 0.000 2.409 157 V HA 0.313 4.433 4.120 -0.000 0.000 0.291 157 V C -0.601 175.412 176.094 -0.136 0.000 1.020 157 V CA -0.692 61.552 62.300 -0.093 0.000 0.848 157 V CB 1.360 33.128 31.823 -0.092 0.000 0.990 157 V HN 0.767 nan 8.190 nan 0.000 0.430 158 H N 4.864 124.060 119.070 0.209 0.000 2.595 158 H HA 0.333 4.889 4.556 -0.000 0.000 0.313 158 H C -2.583 172.925 175.328 0.301 0.000 1.023 158 H CA -2.080 54.117 56.048 0.248 0.000 1.218 158 H CB 2.000 31.947 29.762 0.307 0.000 1.403 158 H HN 0.391 nan 8.280 nan 0.000 0.477 159 P HA -0.007 nan 4.420 nan 0.000 0.266 159 P C 0.576 177.918 177.300 0.070 0.000 1.195 159 P CA 0.245 63.480 63.100 0.225 0.000 0.768 159 P CB 1.128 32.931 31.700 0.171 0.000 0.838 160 L N 1.365 122.531 121.223 -0.094 0.000 2.840 160 L HA 0.388 4.728 4.340 -0.000 0.000 0.249 160 L C 1.136 177.861 176.870 -0.241 0.000 1.119 160 L CA 0.441 55.188 54.840 -0.154 0.000 0.930 160 L CB 0.114 42.079 42.059 -0.156 0.000 1.295 160 L HN 0.723 nan 8.230 nan 0.000 0.534 161 G N 0.713 109.377 108.800 -0.227 0.000 2.352 161 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.324 161 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.324 161 G C -1.175 173.622 174.900 -0.173 0.000 1.249 161 G CA -0.824 44.167 45.100 -0.180 0.000 1.053 161 G HN 0.075 nan 8.290 nan 0.000 0.492 162 E N -0.479 119.679 120.200 -0.071 0.000 2.238 162 E HA 0.586 4.936 4.350 -0.000 0.000 0.267 162 E C -0.204 176.425 176.600 0.048 0.000 0.887 162 E CA -0.771 55.627 56.400 -0.003 0.000 0.769 162 E CB 2.357 32.093 29.700 0.059 0.000 1.187 162 E HN 0.544 nan 8.360 nan 0.000 0.416 163 M N 2.513 122.140 119.600 0.044 0.000 2.233 163 M HA 0.283 4.763 4.480 -0.000 0.000 0.355 163 M C -0.457 175.862 176.300 0.031 0.000 1.191 163 M CA -0.393 54.910 55.300 0.005 0.000 1.101 163 M CB 0.905 33.479 32.600 -0.044 0.000 1.592 163 M HN 0.388 nan 8.290 nan 0.000 0.461 164 R N 3.441 123.951 120.500 0.016 0.000 2.387 164 R HA 0.401 4.741 4.340 -0.000 0.000 0.314 164 R C -2.162 174.106 176.300 -0.052 0.000 0.958 164 R CA -0.358 55.790 56.100 0.081 0.000 0.846 164 R CB 0.959 31.361 30.300 0.169 0.000 1.147 164 R HN 0.639 nan 8.270 nan 0.000 0.447 165 Y N 4.210 124.592 120.300 0.137 0.000 2.360 165 Y HA 0.391 4.941 4.550 -0.000 0.000 0.337 165 Y C -0.054 175.939 175.900 0.155 0.000 1.039 165 Y CA -0.694 57.490 58.100 0.140 0.000 1.109 165 Y CB 1.715 40.244 38.460 0.115 0.000 1.201 165 Y HN 0.312 nan 8.280 nan 0.000 0.458 166 L N 4.876 126.277 121.223 0.297 0.000 2.334 166 L HA 0.611 4.951 4.340 -0.000 0.000 0.270 166 L C -2.595 174.405 176.870 0.216 0.000 1.018 166 L CA -2.412 52.551 54.840 0.204 0.000 0.811 166 L CB 1.891 44.017 42.059 0.112 0.000 1.271 166 L HN 0.346 nan 8.230 nan 0.000 0.443 167 P HA 0.304 nan 4.420 nan 0.000 0.292 167 P C -1.338 175.980 177.300 0.030 0.000 1.287 167 P CA -0.364 62.810 63.100 0.123 0.000 0.800 167 P CB 1.480 33.165 31.700 -0.026 0.000 0.945 168 V N -0.251 119.696 119.914 0.054 0.000 3.087 168 V HA 0.991 5.111 4.120 -0.000 0.000 0.306 168 V C -0.882 175.158 176.094 -0.091 0.000 1.187 168 V CA -1.105 61.076 62.300 -0.199 0.000 0.999 168 V CB 1.554 32.892 31.823 -0.810 0.000 1.049 168 V HN 0.699 nan 8.190 nan 0.000 0.431 169 A N 1.917 124.704 122.820 -0.055 0.000 2.593 169 A HA 1.029 5.349 4.320 -0.000 0.000 0.304 169 A C -0.145 177.588 177.584 0.247 0.000 1.233 169 A CA -0.070 51.983 52.037 0.026 0.000 0.661 169 A CB 1.099 20.101 19.000 0.005 0.000 1.338 169 A HN 2.237 nan 8.150 nan 0.000 0.495 170 S N -0.591 115.262 115.700 0.256 0.000 2.713 170 S HA 0.459 4.929 4.470 -0.000 0.000 0.283 170 S C 0.859 175.601 174.600 0.237 0.000 1.161 170 S CA -0.627 57.721 58.200 0.247 0.000 0.999 170 S CB 1.055 64.360 63.200 0.175 0.000 1.039 170 S HN 0.679 nan 8.310 nan 0.000 0.548 171 R N 0.755 121.356 120.500 0.167 0.000 2.094 171 R HA -0.073 4.267 4.340 -0.000 0.000 0.239 171 R C -0.888 175.503 176.300 0.150 0.000 1.137 171 R CA 1.612 57.796 56.100 0.139 0.000 0.943 171 R CB -2.670 27.684 30.300 0.091 0.000 0.850 171 R HN 0.521 nan 8.270 nan 0.000 0.433 172 P HA -0.139 nan 4.420 nan 0.000 0.216 172 P C 1.339 178.749 177.300 0.183 0.000 1.150 172 P CA 0.976 64.154 63.100 0.130 0.000 0.837 172 P CB -0.258 31.510 31.700 0.114 0.000 0.786 173 F N -0.221 119.807 119.950 0.130 0.000 2.269 173 F HA -0.178 4.349 4.527 -0.000 0.000 0.301 173 F C 1.865 177.797 175.800 0.219 0.000 1.082 173 F CA 0.952 59.070 58.000 0.197 0.000 1.360 173 F CB -0.427 38.678 39.000 0.175 0.000 1.041 173 F HN -0.284 nan 8.300 nan 0.000 0.512 174 V N 0.378 120.486 119.914 0.323 0.000 2.216 174 V HA -0.350 3.770 4.120 -0.000 0.000 0.243 174 V C 2.095 178.238 176.094 0.081 0.000 1.044 174 V CA 2.380 64.808 62.300 0.214 0.000 0.995 174 V CB -0.846 31.080 31.823 0.172 0.000 0.633 174 V HN 0.292 nan 8.190 nan 0.000 0.446 175 Q N -0.619 119.210 119.800 0.049 0.000 2.508 175 Q HA -0.117 4.223 4.340 -0.000 0.000 0.214 175 Q C 2.192 178.140 176.000 -0.087 0.000 0.979 175 Q CA 0.987 56.785 55.803 -0.009 0.000 0.911 175 Q CB -0.175 28.564 28.738 0.003 0.000 0.969 175 Q HN 0.543 nan 8.270 nan 0.000 0.504 176 R N -0.817 119.601 120.500 -0.137 0.000 2.223 176 R HA 0.132 4.472 4.340 -0.000 0.000 0.198 176 R C 0.423 176.284 176.300 -0.732 0.000 0.984 176 R CA 0.505 56.383 56.100 -0.371 0.000 1.018 176 R CB 0.503 30.605 30.300 -0.331 0.000 0.945 176 R HN 0.321 nan 8.270 nan 0.000 0.479 181 G N 0.177 108.998 108.800 0.034 0.000 2.697 181 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.240 181 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.240 181 G C 0.016 174.976 174.900 0.099 0.000 1.346 181 G CA -0.062 45.084 45.100 0.075 0.000 0.887 181 G HN 0.855 nan 8.290 nan 0.000 0.569 182 F N 2.431 122.379 119.950 -0.002 0.000 2.591 182 F HA 0.388 4.915 4.527 0.000 0.000 0.378 182 F C 1.632 177.427 175.800 -0.009 0.000 1.181 182 F CA 0.357 58.348 58.000 -0.014 0.000 1.340 182 F CB -0.686 38.289 39.000 -0.042 0.000 1.749 182 F HN 0.429 nan 8.300 nan 0.000 0.662 183 T N 3.838 118.349 114.554 -0.071 0.000 2.758 183 T HA -0.011 4.339 4.350 -0.000 0.000 0.249 183 T C 1.560 176.153 174.700 -0.179 0.000 1.011 183 T CA 0.472 62.533 62.100 -0.065 0.000 1.301 183 T CB 0.293 69.117 68.868 -0.073 0.000 0.992 183 T HN 0.642 nan 8.240 nan 0.000 0.549 184 A N 2.829 125.659 122.820 0.016 0.000 2.272 184 A HA 0.080 4.400 4.320 -0.000 0.000 0.213 184 A C 2.366 179.936 177.584 -0.023 0.000 1.183 184 A CA 1.207 53.288 52.037 0.074 0.000 0.719 184 A CB -0.568 18.639 19.000 0.344 0.000 0.771 184 A HN 0.886 nan 8.150 nan 0.000 0.484 185 A N -0.169 122.620 122.820 -0.052 0.000 1.929 185 A HA 0.349 4.669 4.320 -0.000 0.000 0.216 185 A C 1.904 179.451 177.584 -0.061 0.000 1.176 185 A CA 1.103 53.119 52.037 -0.035 0.000 0.628 185 A CB -0.622 18.364 19.000 -0.023 0.000 0.816 185 A HN 1.131 nan 8.150 nan 0.000 0.444 186 A N -0.026 122.718 122.820 -0.127 0.000 2.810 186 A HA 0.541 4.861 4.320 -0.000 0.000 0.247 186 A C 1.647 179.169 177.584 -0.102 0.000 1.576 186 A CA 0.792 52.770 52.037 -0.099 0.000 1.294 186 A CB -1.094 17.846 19.000 -0.101 0.000 0.976 186 A HN 0.786 nan 8.150 nan 0.000 0.631 187 A N 0.460 123.250 122.820 -0.051 0.000 1.845 187 A HA 0.133 4.453 4.320 -0.000 0.000 0.215 187 A C 2.265 179.927 177.584 0.130 0.000 1.195 187 A CA 1.864 53.920 52.037 0.033 0.000 0.616 187 A CB -0.627 18.416 19.000 0.071 0.000 0.832 187 A HN 1.236 nan 8.150 nan 0.000 0.443 188 A N -1.439 121.439 122.820 0.097 0.000 2.169 188 A HA 0.206 4.526 4.320 -0.000 0.000 0.210 188 A C 1.738 179.373 177.584 0.086 0.000 1.168 188 A CA 1.288 53.385 52.037 0.100 0.000 0.813 188 A CB -0.149 18.890 19.000 0.066 0.000 0.861 188 A HN 0.359 nan 8.150 nan 0.000 0.481 189 K N 0.853 121.298 120.400 0.074 0.000 2.616 189 K HA 0.202 4.522 4.320 -0.000 0.000 0.192 189 K C 0.232 176.926 176.600 0.157 0.000 1.031 189 K CA 0.833 57.170 56.287 0.083 0.000 1.004 189 K CB -0.611 31.916 32.500 0.046 0.000 0.810 189 K HN 0.368 nan 8.250 nan 0.000 0.497 190 A N 0.999 123.911 122.820 0.154 0.000 2.355 190 A HA 0.610 4.930 4.320 -0.000 0.000 0.317 190 A C -2.789 174.887 177.584 0.154 0.000 1.094 190 A CA -1.921 50.198 52.037 0.137 0.000 0.764 190 A CB 1.109 20.317 19.000 0.346 0.000 1.230 190 A HN 0.087 nan 8.150 nan 0.000 0.448 191 P HA 0.338 nan 4.420 nan 0.000 0.280 191 P C -0.439 176.766 177.300 -0.158 0.000 1.244 191 P CA -0.020 63.100 63.100 0.033 0.000 0.784 191 P CB 1.321 33.111 31.700 0.151 0.000 0.913 192 S N 2.714 118.164 115.700 -0.418 0.000 2.526 192 S HA 0.609 5.079 4.470 -0.000 0.000 0.293 192 S C -0.553 173.705 174.600 -0.571 0.000 1.092 192 S CA -0.900 56.785 58.200 -0.859 0.000 0.980 192 S CB 0.632 63.188 63.200 -1.075 0.000 1.048 192 S HN 0.167 nan 8.310 nan 0.000 0.483 193 L N 2.242 123.116 121.223 -0.581 0.000 2.399 193 L HA 0.827 5.167 4.340 -0.000 0.000 0.266 193 L C 0.562 177.269 176.870 -0.272 0.000 1.114 193 L CA -0.460 54.106 54.840 -0.456 0.000 0.804 193 L CB 1.056 42.734 42.059 -0.635 0.000 1.146 193 L HN 1.050 nan 8.230 nan 0.000 0.451 194 A N 0.969 123.750 122.820 -0.066 0.000 2.534 194 A HA 0.528 4.848 4.320 -0.000 0.000 0.300 194 A C -1.003 176.940 177.584 0.598 0.000 1.223 194 A CA -0.497 51.746 52.037 0.344 0.000 0.666 194 A CB 0.630 19.824 19.000 0.323 0.000 1.316 194 A HN 0.783 nan 8.150 nan 0.000 0.468 195 W N -0.599 120.903 121.300 0.337 0.000 3.412 195 W HA 0.375 5.035 4.660 0.000 0.000 0.236 195 W C 0.689 177.265 176.519 0.095 0.000 1.030 195 W CA 0.982 58.458 57.345 0.219 0.000 1.850 195 W CB 0.658 30.152 29.460 0.057 0.000 0.979 195 W HN 0.712 nan 8.180 nan 0.000 0.716 218 T N 0.596 114.851 114.554 -0.498 0.000 2.949 218 T HA 0.364 4.714 4.350 -0.000 0.000 0.300 218 T C -1.009 173.090 174.700 -1.001 0.000 0.988 218 T CA -0.365 61.364 62.100 -0.619 0.000 0.993 218 T CB 0.529 69.138 68.868 -0.431 0.000 0.984 218 T HN 0.059 nan 8.240 nan 0.000 0.442 219 H N 4.561 123.240 119.070 -0.652 0.000 2.562 219 H HA 0.298 4.854 4.556 -0.000 0.000 0.314 219 H C -0.479 174.463 175.328 -0.644 0.000 1.079 219 H CA -0.281 55.389 56.048 -0.630 0.000 1.349 219 H CB 0.589 30.138 29.762 -0.354 0.000 1.432 219 H HN 0.537 nan 8.280 nan 0.000 0.479 220 F N 2.046 121.993 119.950 -0.005 0.000 2.390 220 F HA 0.277 4.804 4.527 -0.000 0.000 0.361 220 F C 0.271 176.019 175.800 -0.088 0.000 1.124 220 F CA -0.753 57.222 58.000 -0.042 0.000 1.149 220 F CB 0.899 39.883 39.000 -0.026 0.000 1.160 220 F HN 0.132 nan 8.300 nan 0.000 0.501 221 V N 5.454 125.361 119.914 -0.012 0.000 2.443 221 V HA 0.232 4.352 4.120 -0.000 0.000 0.272 221 V C -2.182 173.760 176.094 -0.254 0.000 1.002 221 V CA -1.562 60.667 62.300 -0.119 0.000 0.840 221 V CB 1.086 32.812 31.823 -0.162 0.000 1.042 221 V HN 0.457 nan 8.190 nan 0.000 0.446 222 P HA 0.253 nan 4.420 nan 0.000 0.339 222 P C 0.968 177.920 177.300 -0.580 0.000 1.376 222 P CA 0.969 63.508 63.100 -0.935 0.000 0.797 222 P CB 0.091 31.423 31.700 -0.613 0.000 1.872 223 T N -3.653 110.630 114.554 -0.453 0.000 0.917 223 T HA -0.261 4.089 4.350 -0.000 0.000 0.742 223 T C 0.872 175.560 174.700 -0.021 0.000 0.977 223 T CA 2.003 64.024 62.100 -0.130 0.000 3.843 223 T CB -2.263 66.587 68.868 -0.030 0.000 2.189 223 T HN 0.434 nan 8.240 nan 0.000 0.409 224 T N 0.399 115.020 114.554 0.110 0.000 3.168 224 T HA 0.202 4.552 4.350 -0.000 0.000 0.261 224 T C 1.591 176.427 174.700 0.227 0.000 0.931 224 T CA 0.601 62.819 62.100 0.197 0.000 0.949 224 T CB 0.083 69.058 68.868 0.178 0.000 1.229 224 T HN 0.900 nan 8.240 nan 0.000 0.504 225 E N 1.640 121.933 120.200 0.154 0.000 2.427 225 E HA 0.097 4.447 4.350 -0.000 0.000 0.196 225 E C 1.719 178.397 176.600 0.131 0.000 1.028 225 E CA 1.103 57.586 56.400 0.138 0.000 0.864 225 E CB -0.153 29.599 29.700 0.088 0.000 0.813 225 E HN 0.512 nan 8.360 nan 0.000 0.514 226 G N 0.256 109.131 108.800 0.125 0.000 2.798 226 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.200 226 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.200 226 G C 1.190 176.167 174.900 0.128 0.000 1.092 226 G CA 0.026 45.178 45.100 0.086 0.000 0.800 226 G HN 0.245 nan 8.290 nan 0.000 0.566 227 F N 1.959 121.902 119.950 -0.013 0.000 2.225 227 F HA -0.122 4.405 4.527 -0.000 0.000 0.302 227 F C 2.619 178.615 175.800 0.328 0.000 1.068 227 F CA 1.999 60.010 58.000 0.018 0.000 1.327 227 F CB 0.210 39.142 39.000 -0.114 0.000 1.043 227 F HN 0.180 nan 8.300 nan 0.000 0.506 228 T N -0.800 114.128 114.554 0.622 0.000 2.894 228 T HA 0.046 4.396 4.350 -0.000 0.000 0.258 228 T C 2.081 176.946 174.700 0.275 0.000 1.043 228 T CA 0.984 63.486 62.100 0.671 0.000 1.141 228 T CB -0.382 68.815 68.868 0.549 0.000 0.873 228 T HN 0.319 nan 8.240 nan 0.000 0.449 229 A N 1.046 123.959 122.820 0.155 0.000 1.969 229 A HA 0.290 4.610 4.320 -0.000 0.000 0.218 229 A C 2.611 180.197 177.584 0.004 0.000 1.169 229 A CA 1.829 53.892 52.037 0.044 0.000 0.635 229 A CB -1.109 17.907 19.000 0.027 0.000 0.810 229 A HN 0.595 nan 8.150 nan 0.000 0.445 230 A N 0.207 123.022 122.820 -0.008 0.000 1.841 230 A HA 0.098 4.418 4.320 -0.000 0.000 0.216 230 A C 2.563 180.105 177.584 -0.071 0.000 1.199 230 A CA 2.420 54.402 52.037 -0.093 0.000 0.621 230 A CB -1.288 17.603 19.000 -0.182 0.000 0.835 230 A HN 1.128 nan 8.150 nan 0.000 0.445 231 A N -0.965 121.854 122.820 -0.001 0.000 1.908 231 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 231 A C 2.273 179.895 177.584 0.064 0.000 1.181 231 A CA 1.844 53.911 52.037 0.050 0.000 0.627 231 A CB -0.558 18.583 19.000 0.235 0.000 0.818 231 A HN 0.400 nan 8.150 nan 0.000 0.445 232 R N 0.174 120.669 120.500 -0.008 0.000 2.127 232 R HA -0.070 4.270 4.340 -0.000 0.000 0.238 232 R C 1.553 177.828 176.300 -0.042 0.000 1.134 232 R CA 1.365 57.392 56.100 -0.121 0.000 0.975 232 R CB -0.730 29.453 30.300 -0.194 0.000 0.865 232 R HN 0.426 nan 8.270 nan 0.000 0.447 233 A N -0.061 122.744 122.820 -0.025 0.000 2.503 233 A HA 0.278 4.598 4.320 -0.000 0.000 0.263 233 A C 0.980 178.583 177.584 0.031 0.000 1.360 233 A CA 0.518 52.549 52.037 -0.010 0.000 0.969 233 A CB -0.726 18.253 19.000 -0.035 0.000 1.000 233 A HN 0.429 nan 8.150 nan 0.000 0.530 234 G N -0.673 108.177 108.800 0.083 0.000 2.402 234 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.300 234 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.300 234 G C 0.688 175.747 174.900 0.264 0.000 0.987 234 G CA 0.789 46.024 45.100 0.225 0.000 0.881 234 G HN 0.704 nan 8.290 nan 0.000 0.512 235 L N -0.933 120.318 121.223 0.047 0.000 2.509 235 L HA 0.501 4.841 4.340 -0.000 0.000 0.222 235 L C 1.336 178.169 176.870 -0.061 0.000 1.123 235 L CA 0.947 55.754 54.840 -0.056 0.000 0.856 235 L CB 0.058 41.972 42.059 -0.242 0.000 0.985 235 L HN 0.633 nan 8.230 nan 0.000 0.456 236 G N -1.453 107.180 108.800 -0.278 0.000 2.316 236 G HA2 0.126 4.086 3.960 -0.000 0.000 0.296 236 G HA3 0.126 4.086 3.960 -0.000 0.000 0.296 236 G C -2.300 172.032 174.900 -0.946 0.000 1.399 236 G CA -0.450 44.293 45.100 -0.594 0.000 0.833 236 G HN 0.104 nan 8.290 nan 0.000 0.565 237 W N 0.539 121.380 121.300 -0.766 0.000 2.689 237 W HA 0.827 5.487 4.660 0.000 0.000 0.340 237 W C -0.192 176.248 176.519 -0.131 0.000 1.060 237 W CA -1.001 56.080 57.345 -0.442 0.000 1.218 237 W CB 1.758 31.034 29.460 -0.307 0.000 1.410 237 W HN 1.267 nan 8.180 nan 0.000 0.528 238 G N 2.399 111.419 108.800 0.365 0.000 2.708 238 G HA2 0.522 4.482 3.960 -0.000 0.000 0.289 238 G HA3 0.522 4.482 3.960 -0.000 0.000 0.289 238 G C -1.343 173.948 174.900 0.652 0.000 1.416 238 G CA -1.298 44.022 45.100 0.368 0.000 0.829 238 G HN 0.385 nan 8.290 nan 0.000 0.480 239 M N 1.016 120.950 119.600 0.556 0.000 2.105 239 M HA 0.413 4.893 4.480 -0.000 0.000 0.350 239 M C -1.322 175.305 176.300 0.544 0.000 1.308 239 M CA 0.131 55.724 55.300 0.488 0.000 1.108 239 M CB 0.134 32.883 32.600 0.249 0.000 1.622 239 M HN 0.309 nan 8.290 nan 0.000 0.468 240 F N 4.188 124.366 119.950 0.380 0.000 2.508 240 F HA 0.470 4.997 4.527 -0.000 0.000 0.325 240 F C -1.847 174.092 175.800 0.232 0.000 1.090 240 F CA -2.063 56.134 58.000 0.328 0.000 0.945 240 F CB 1.927 41.041 39.000 0.192 0.000 1.156 240 F HN 0.386 nan 8.300 nan 0.000 0.463 241 P HA -0.054 nan 4.420 nan 0.000 0.264 241 P C 0.495 177.818 177.300 0.039 0.000 1.183 241 P CA 0.459 63.444 63.100 -0.191 0.000 0.763 241 P CB 0.648 32.251 31.700 -0.163 0.000 0.807 242 E N 4.094 124.289 120.200 -0.008 0.000 2.086 242 E HA -0.316 4.034 4.350 -0.000 0.000 0.200 242 E C 1.641 178.280 176.600 0.066 0.000 1.012 242 E CA 1.676 58.111 56.400 0.059 0.000 0.812 242 E CB -0.119 29.625 29.700 0.073 0.000 0.743 242 E HN 0.302 nan 8.360 nan 0.000 0.453 243 K N 0.003 120.426 120.400 0.038 0.000 2.103 243 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 243 K C 2.225 178.884 176.600 0.098 0.000 1.048 243 K CA 1.275 57.592 56.287 0.050 0.000 0.930 243 K CB -0.045 32.474 32.500 0.032 0.000 0.716 243 K HN 0.224 nan 8.250 nan 0.000 0.444 244 L N -0.141 121.167 121.223 0.142 0.000 2.072 244 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 244 L C 2.294 179.327 176.870 0.272 0.000 1.079 244 L CA 1.051 56.029 54.840 0.230 0.000 0.752 244 L CB -0.397 41.860 42.059 0.331 0.000 0.906 244 L HN 0.227 nan 8.230 nan 0.000 0.436 245 A N -0.353 122.619 122.820 0.253 0.000 2.235 245 A HA 0.154 4.474 4.320 -0.000 0.000 0.208 245 A C 2.313 179.994 177.584 0.163 0.000 1.172 245 A CA 0.954 53.101 52.037 0.184 0.000 0.786 245 A CB -0.353 18.669 19.000 0.037 0.000 0.804 245 A HN 0.376 nan 8.150 nan 0.000 0.479 246 A N -0.197 122.704 122.820 0.136 0.000 1.834 246 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 246 A C 2.467 180.114 177.584 0.104 0.000 1.203 246 A CA 2.074 54.170 52.037 0.098 0.000 0.621 246 A CB -1.286 17.758 19.000 0.074 0.000 0.841 246 A HN 0.530 nan 8.150 nan 0.000 0.446 247 S N -0.065 115.695 115.700 0.100 0.000 2.353 247 S HA -0.096 4.374 4.470 -0.000 0.000 0.222 247 S C -0.268 174.376 174.600 0.073 0.000 1.035 247 S CA 1.849 60.093 58.200 0.073 0.000 1.025 247 S CB -1.086 62.149 63.200 0.059 0.000 0.902 247 S HN 0.393 nan 8.310 nan 0.000 0.440 248 P HA -0.028 nan 4.420 nan 0.000 0.218 248 P C 1.362 178.736 177.300 0.122 0.000 1.148 248 P CA 0.901 64.025 63.100 0.041 0.000 0.822 248 P CB -0.136 31.527 31.700 -0.062 0.000 0.784 249 L N -1.183 120.154 121.223 0.191 0.000 2.083 249 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 249 L C 2.451 179.373 176.870 0.086 0.000 1.083 249 L CA 1.586 56.514 54.840 0.148 0.000 0.752 249 L CB -1.016 41.111 42.059 0.113 0.000 0.899 249 L HN -0.032 nan 8.230 nan 0.000 0.433 250 A N -0.387 122.474 122.820 0.068 0.000 1.898 250 A HA -0.190 4.130 4.320 -0.000 0.000 0.214 250 A C 1.834 179.438 177.584 0.033 0.000 1.183 250 A CA 1.640 53.704 52.037 0.044 0.000 0.622 250 A CB -0.491 18.531 19.000 0.037 0.000 0.824 250 A HN 0.309 nan 8.150 nan 0.000 0.444 251 D N -1.052 119.365 120.400 0.028 0.000 2.116 251 D HA 0.076 4.716 4.640 -0.000 0.000 0.193 251 D C 1.564 177.871 176.300 0.013 0.000 0.998 251 D CA 2.572 56.578 54.000 0.009 0.000 0.836 251 D CB -0.163 40.628 40.800 -0.015 0.000 0.951 251 D HN 0.674 nan 8.370 nan 0.000 0.449 252 G N -1.684 107.132 108.800 0.027 0.000 2.184 252 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.206 252 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.206 252 G C 1.263 176.177 174.900 0.024 0.000 0.995 252 G CA 0.558 45.679 45.100 0.035 0.000 0.651 252 G HN 0.287 nan 8.290 nan 0.000 0.511 253 S N -0.539 115.147 115.700 -0.023 0.000 2.428 253 S HA 0.349 4.819 4.470 -0.000 0.000 0.230 253 S C 0.603 175.152 174.600 -0.085 0.000 1.014 253 S CA 0.633 58.770 58.200 -0.106 0.000 0.957 253 S CB 0.077 63.137 63.200 -0.233 0.000 0.784 253 S HN 0.353 nan 8.310 nan 0.000 0.499 254 F N 1.290 121.225 119.950 -0.024 0.000 2.507 254 F HA 0.610 5.137 4.527 -0.000 0.000 0.327 254 F C -0.062 175.735 175.800 -0.006 0.000 1.068 254 F CA -2.243 55.733 58.000 -0.039 0.000 0.965 254 F CB 1.672 40.622 39.000 -0.083 0.000 1.192 254 F HN -0.164 nan 8.300 nan 0.000 0.476 255 V N 0.429 120.484 119.914 0.235 0.000 2.876 255 V HA 0.646 4.766 4.120 -0.000 0.000 0.312 255 V C -0.451 175.668 176.094 0.042 0.000 1.085 255 V CA -1.353 61.017 62.300 0.117 0.000 0.945 255 V CB 1.915 33.806 31.823 0.115 0.000 1.017 255 V HN 0.672 nan 8.190 nan 0.000 0.428 256 R N 1.663 122.176 120.500 0.023 0.000 2.438 256 R HA 0.417 4.757 4.340 -0.000 0.000 0.287 256 R C 0.880 177.187 176.300 0.012 0.000 1.077 256 R CA -0.237 55.859 56.100 -0.007 0.000 1.034 256 R CB 1.737 32.034 30.300 -0.005 0.000 0.993 256 R HN 0.734 nan 8.270 nan 0.000 0.459 257 V N 2.621 122.531 119.914 -0.006 0.000 2.237 257 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 257 V C 1.013 177.087 176.094 -0.032 0.000 1.046 257 V CA 1.874 64.182 62.300 0.013 0.000 1.007 257 V CB -0.324 31.455 31.823 -0.074 0.000 0.638 257 V HN 1.024 nan 8.190 nan 0.000 0.445 258 C N -3.047 116.184 119.300 -0.115 0.000 3.316 258 C HA 0.537 4.997 4.460 -0.000 0.000 0.360 258 C C 0.344 175.272 174.990 -0.103 0.000 1.560 258 C CA -0.674 58.241 59.018 -0.172 0.000 1.229 258 C CB 0.987 28.491 27.740 -0.393 0.000 1.823 258 C HN 0.316 nan 8.230 nan 0.000 0.440 259 D N 0.448 120.792 120.400 -0.093 0.000 2.342 259 D HA 0.307 4.947 4.640 -0.000 0.000 0.221 259 D C 0.671 176.985 176.300 0.024 0.000 1.101 259 D CA 0.196 54.183 54.000 -0.022 0.000 0.837 259 D CB -0.003 40.789 40.800 -0.014 0.000 0.938 259 D HN 0.507 nan 8.370 nan 0.000 0.508 260 I N 1.361 121.904 120.570 -0.046 0.000 2.752 260 I HA -0.037 4.133 4.170 -0.000 0.000 0.287 260 I C 0.403 176.553 176.117 0.056 0.000 1.188 260 I CA 0.517 61.784 61.300 -0.055 0.000 1.427 260 I CB 0.320 38.251 38.000 -0.116 0.000 1.365 260 I HN 0.134 nan 8.210 nan 0.000 0.585 261 H N 4.209 123.266 119.070 -0.021 0.000 2.930 261 H HA 0.699 5.255 4.556 -0.000 0.000 0.371 261 H C -1.388 173.957 175.328 0.029 0.000 1.169 261 H CA -1.054 55.003 56.048 0.016 0.000 1.157 261 H CB 1.562 31.318 29.762 -0.010 0.000 1.789 261 H HN 0.493 nan 8.280 nan 0.000 0.547 262 L N 1.705 123.012 121.223 0.140 0.000 2.346 262 L HA 0.588 4.928 4.340 -0.000 0.000 0.276 262 L C -1.365 175.631 176.870 0.211 0.000 1.006 262 L CA -0.667 54.233 54.840 0.100 0.000 0.817 262 L CB 1.799 43.913 42.059 0.092 0.000 1.272 262 L HN 0.728 nan 8.230 nan 0.000 0.421 263 D N 3.811 124.296 120.400 0.140 0.000 2.492 263 D HA 0.450 5.090 4.640 -0.000 0.000 0.248 263 D C -1.014 175.366 176.300 0.132 0.000 1.101 263 D CA 0.060 54.149 54.000 0.148 0.000 0.840 263 D CB 2.371 43.220 40.800 0.082 0.000 1.209 263 D HN 0.246 nan 8.370 nan 0.000 0.524 264 V N 4.138 124.157 119.914 0.174 0.000 2.334 264 V HA 0.368 4.488 4.120 -0.000 0.000 0.281 264 V C -2.268 173.865 176.094 0.065 0.000 1.016 264 V CA -1.883 60.502 62.300 0.141 0.000 0.832 264 V CB 1.523 33.478 31.823 0.219 0.000 0.999 264 V HN 0.329 nan 8.190 nan 0.000 0.439 265 P HA 0.250 nan 4.420 nan 0.000 0.271 265 P C -0.514 176.604 177.300 -0.302 0.000 1.226 265 P CA 0.127 63.113 63.100 -0.191 0.000 0.765 265 P CB 0.568 32.147 31.700 -0.201 0.000 0.835 266 L N 4.426 125.445 121.223 -0.340 0.000 2.360 266 L HA 0.479 4.819 4.340 -0.000 0.000 0.271 266 L C -0.286 176.330 176.870 -0.424 0.000 1.057 266 L CA -0.622 54.103 54.840 -0.191 0.000 0.803 266 L CB 0.649 42.730 42.059 0.036 0.000 1.207 266 L HN 0.377 nan 8.230 nan 0.000 0.445 267 Y N -0.280 120.117 120.300 0.162 0.000 2.457 267 Y HA 0.231 4.781 4.550 -0.000 0.000 0.343 267 Y C -0.740 175.329 175.900 0.282 0.000 0.994 267 Y CA -0.730 57.480 58.100 0.183 0.000 1.031 267 Y CB 1.775 40.301 38.460 0.111 0.000 1.246 267 Y HN 0.524 nan 8.280 nan 0.000 0.449 268 W N 5.829 127.292 121.300 0.272 0.000 2.358 268 W HA 0.377 5.037 4.660 -0.000 0.000 0.307 268 W C -1.415 175.251 176.519 0.245 0.000 1.203 268 W CA -0.366 57.118 57.345 0.232 0.000 1.279 268 W CB 0.931 30.502 29.460 0.185 0.000 1.264 268 W HN 0.629 nan 8.180 nan 0.000 0.474 269 Q N 5.637 125.201 119.800 -0.393 0.000 2.337 269 Q HA 0.473 4.813 4.340 -0.000 0.000 0.266 269 Q C -0.299 175.288 176.000 -0.688 0.000 1.023 269 Q CA -0.410 55.182 55.803 -0.351 0.000 0.829 269 Q CB 2.443 31.070 28.738 -0.186 0.000 1.306 269 Q HN 0.601 nan 8.270 nan 0.000 0.449 270 C N -0.928 118.136 119.300 -0.393 0.000 3.323 270 C HA 0.638 5.098 4.460 -0.000 0.000 0.324 270 C C -1.078 173.899 174.990 -0.022 0.000 1.428 270 C CA -1.093 57.701 59.018 -0.374 0.000 1.368 270 C CB 0.548 28.113 27.740 -0.292 0.000 1.731 270 C HN 0.831 nan 8.230 nan 0.000 0.455 271 W N 1.485 122.766 121.300 -0.032 0.000 2.347 271 W HA 0.269 4.929 4.660 -0.000 0.000 0.333 271 W C 0.759 177.297 176.519 0.032 0.000 1.383 271 W CA -0.135 57.209 57.345 -0.001 0.000 1.283 271 W CB -0.026 29.441 29.460 0.012 0.000 1.253 271 W HN 0.853 nan 8.180 nan 0.000 0.563 272 K N 4.040 124.578 120.400 0.231 0.000 2.449 272 K HA 0.266 4.586 4.320 -0.000 0.000 0.237 272 K C -0.548 176.131 176.600 0.131 0.000 1.265 272 K CA 0.146 56.520 56.287 0.146 0.000 1.193 272 K CB -0.738 31.811 32.500 0.081 0.000 1.515 272 K HN 0.377 nan 8.250 nan 0.000 0.259 273 L N 1.136 122.462 121.223 0.172 0.000 2.354 273 L HA 0.392 4.732 4.340 -0.000 0.000 0.264 273 L C -0.765 176.186 176.870 0.135 0.000 1.008 273 L CA -1.285 53.637 54.840 0.136 0.000 0.819 273 L CB 2.032 44.189 42.059 0.163 0.000 1.339 273 L HN 0.225 nan 8.230 nan 0.000 0.420 274 D N 1.670 122.130 120.400 0.099 0.000 2.313 274 D HA 0.440 5.080 4.640 -0.000 0.000 0.239 274 D C -0.464 175.889 176.300 0.089 0.000 1.142 274 D CA 0.270 54.325 54.000 0.090 0.000 0.847 274 D CB 1.744 42.584 40.800 0.065 0.000 1.082 274 D HN 0.389 nan 8.370 nan 0.000 0.480 275 S N 2.548 118.307 115.700 0.099 0.000 2.543 275 S HA 0.430 4.900 4.470 -0.000 0.000 0.273 275 S C -2.272 172.376 174.600 0.081 0.000 1.152 275 S CA -1.208 57.048 58.200 0.094 0.000 0.910 275 S CB 1.856 65.132 63.200 0.127 0.000 1.105 275 S HN -0.078 nan 8.310 nan 0.000 0.465 276 P HA -0.057 nan 4.420 nan 0.000 0.216 276 P C 1.485 178.815 177.300 0.050 0.000 1.153 276 P CA 1.139 64.269 63.100 0.049 0.000 0.858 276 P CB -0.012 31.712 31.700 0.040 0.000 0.789 277 I N -1.562 119.046 120.570 0.063 0.000 2.252 277 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 277 I C 2.335 178.494 176.117 0.070 0.000 1.102 277 I CA 1.451 62.787 61.300 0.061 0.000 1.385 277 I CB -0.924 37.119 38.000 0.071 0.000 1.064 277 I HN -0.081 nan 8.210 nan 0.000 0.414 278 I N 1.433 122.062 120.570 0.098 0.000 2.286 278 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 278 I C 2.837 179.019 176.117 0.109 0.000 1.115 278 I CA 1.376 62.749 61.300 0.122 0.000 1.392 278 I CB -0.296 37.800 38.000 0.161 0.000 1.065 278 I HN 0.177 nan 8.210 nan 0.000 0.418 279 A N 0.528 123.394 122.820 0.076 0.000 1.897 279 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 279 A C 2.406 179.985 177.584 -0.008 0.000 1.181 279 A CA 1.392 53.454 52.037 0.041 0.000 0.620 279 A CB -0.546 18.479 19.000 0.042 0.000 0.821 279 A HN 0.342 nan 8.150 nan 0.000 0.443 280 R N -0.115 120.382 120.500 -0.004 0.000 2.080 280 R HA -0.146 4.194 4.340 -0.000 0.000 0.236 280 R C 1.854 178.105 176.300 -0.081 0.000 1.137 280 R CA 2.190 58.269 56.100 -0.034 0.000 0.943 280 R CB -0.440 29.851 30.300 -0.015 0.000 0.846 280 R HN 0.515 nan 8.270 nan 0.000 0.431 281 I N 0.190 120.722 120.570 -0.064 0.000 2.233 281 I HA -0.198 3.972 4.170 -0.000 0.000 0.243 281 I C 2.199 178.115 176.117 -0.334 0.000 1.093 281 I CA 1.454 62.670 61.300 -0.139 0.000 1.380 281 I CB -0.388 37.605 38.000 -0.013 0.000 1.067 281 I HN 0.227 nan 8.210 nan 0.000 0.413 282 T N 0.333 114.761 114.554 -0.210 0.000 2.685 282 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 282 T C 1.505 175.936 174.700 -0.449 0.000 1.034 282 T CA 1.848 63.701 62.100 -0.412 0.000 1.149 282 T CB -0.364 68.420 68.868 -0.141 0.000 0.860 282 T HN 0.316 nan 8.240 nan 0.000 0.449 283 D N 0.678 120.918 120.400 -0.267 0.000 2.097 283 D HA -0.042 4.598 4.640 -0.000 0.000 0.197 283 D C 2.445 178.603 176.300 -0.236 0.000 0.984 283 D CA 1.228 55.099 54.000 -0.214 0.000 0.826 283 D CB -0.702 40.021 40.800 -0.129 0.000 0.973 283 D HN 0.331 nan 8.370 nan 0.000 0.460 284 T N 0.726 115.134 114.554 -0.245 0.000 2.684 284 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 284 T C 2.260 176.777 174.700 -0.304 0.000 1.036 284 T CA 0.878 62.832 62.100 -0.244 0.000 1.148 284 T CB -0.425 68.305 68.868 -0.231 0.000 0.863 284 T HN -0.038 nan 8.240 nan 0.000 0.436 285 V N 1.549 121.194 119.914 -0.448 0.000 2.295 285 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 285 V C 2.624 178.560 176.094 -0.264 0.000 1.049 285 V CA 1.634 63.688 62.300 -0.409 0.000 1.024 285 V CB -0.576 30.758 31.823 -0.814 0.000 0.648 285 V HN 0.404 nan 8.190 nan 0.000 0.447 286 R N 0.085 120.387 120.500 -0.330 0.000 2.139 286 R HA -0.168 4.172 4.340 -0.000 0.000 0.243 286 R C 2.287 178.457 176.300 -0.216 0.000 1.145 286 R CA 1.528 57.484 56.100 -0.239 0.000 0.976 286 R CB -0.486 29.696 30.300 -0.197 0.000 0.866 286 R HN 0.569 nan 8.270 nan 0.000 0.449 287 A N 0.923 123.627 122.820 -0.194 0.000 1.935 287 A HA 0.112 4.432 4.320 -0.000 0.000 0.214 287 A C 2.254 179.749 177.584 -0.149 0.000 1.178 287 A CA 0.955 52.897 52.037 -0.159 0.000 0.640 287 A CB -0.288 18.631 19.000 -0.134 0.000 0.825 287 A HN 0.325 nan 8.150 nan 0.000 0.447 288 A N -0.493 122.254 122.820 -0.122 0.000 2.178 288 A HA 0.292 4.612 4.320 -0.000 0.000 0.218 288 A C 1.886 179.434 177.584 -0.059 0.000 1.157 288 A CA 1.554 53.583 52.037 -0.015 0.000 0.689 288 A CB -0.513 18.515 19.000 0.048 0.000 0.787 288 A HN 1.031 nan 8.150 nan 0.000 0.465 289 A N -0.217 122.372 122.820 -0.385 0.000 2.430 289 A HA 0.338 4.658 4.320 -0.000 0.000 0.243 289 A C 1.981 179.271 177.584 -0.490 0.000 1.254 289 A CA 0.913 52.459 52.037 -0.817 0.000 0.914 289 A CB -0.532 17.786 19.000 -1.137 0.000 0.998 289 A HN 0.760 nan 8.150 nan 0.000 0.515 290 S N -0.262 115.257 115.700 -0.302 0.000 2.370 290 S HA -0.103 4.367 4.470 -0.000 0.000 0.226 290 S C 1.789 176.252 174.600 -0.228 0.000 1.033 290 S CA 1.562 59.629 58.200 -0.222 0.000 1.011 290 S CB -0.883 62.222 63.200 -0.158 0.000 0.852 290 S HN 0.699 nan 8.310 nan 0.000 0.457 291 G N 0.996 109.653 108.800 -0.239 0.000 2.920 291 G HA2 0.323 4.283 3.960 -0.000 0.000 0.208 291 G HA3 0.323 4.283 3.960 -0.000 0.000 0.208 291 G C 0.289 174.983 174.900 -0.343 0.000 1.159 291 G CA -0.281 44.673 45.100 -0.245 0.000 0.784 291 G HN 0.337 nan 8.290 nan 0.000 0.535 292 L N 0.174 121.170 121.223 -0.378 0.000 2.472 292 L HA 0.302 4.642 4.340 -0.000 0.000 0.260 292 L C 0.275 176.941 176.870 -0.341 0.000 1.209 292 L CA -1.194 53.410 54.840 -0.394 0.000 0.817 292 L CB 0.096 41.912 42.059 -0.405 0.000 1.106 292 L HN 0.172 nan 8.230 nan 0.000 0.479 293 Y N 1.544 121.763 120.300 -0.135 0.000 2.480 293 Y HA 0.107 4.657 4.550 -0.000 0.000 0.338 293 Y C 0.898 176.740 175.900 -0.097 0.000 1.220 293 Y CA -0.208 57.833 58.100 -0.099 0.000 1.430 293 Y CB 0.063 38.480 38.460 -0.072 0.000 1.311 293 Y HN 0.413 nan 8.280 nan 0.000 0.575 294 R N 2.466 123.029 120.500 0.105 0.000 2.485 294 R HA 0.008 4.348 4.340 -0.000 0.000 0.304 294 R C 0.030 176.351 176.300 0.034 0.000 0.934 294 R CA 0.498 56.623 56.100 0.041 0.000 1.102 294 R CB -0.394 29.931 30.300 0.042 0.000 0.906 294 R HN 0.909 nan 8.270 nan 0.000 0.407 295 G N 0.000 108.801 108.800 0.002 0.000 5.446 295 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 295 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 295 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 295 G HN 0.000 nan 8.290 nan 0.000 0.925