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 1ct5_1_A DATA FIRST_RESID 3 DATA SEQUENCE TGITYDEDRK TQLIAQYESV REVVNAEAKN VXXXXXXXKI LLLVVSKLKP DATA SEQUENCE ASDIQILYDH GVREFGENYV QELIEKAKLL PDDIKWHFIG GLQTNKCKDL DATA SEQUENCE AKVPNLYSVE TIDSLKKAKK LNESRAKFQP DCNPILCNVQ INTSHEDQKS DATA SEQUENCE GLNNEAEIFE VIDFFLSEEC KYIKLNGLXT IGSWXXXXXX XXXNRDFATL DATA SEQUENCE VEWKKKIDAK FGTSLKLSXG XSADFREAIR QGTAEVRIGT DIFG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.691 174.700 -0.015 0.000 1.109 3 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 3 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 4 G N 1.910 110.702 108.800 -0.013 0.000 2.707 4 G HA2 0.125 4.087 3.960 0.004 0.000 0.686 4 G HA3 0.125 4.087 3.960 0.004 0.000 0.686 4 G C -0.791 174.109 174.900 -0.000 0.000 1.315 4 G CA -0.471 44.626 45.100 -0.004 0.000 0.832 4 G HN 0.795 nan 8.290 nan 0.000 0.573 5 I N 1.397 121.986 120.570 0.032 0.000 2.416 5 I HA 0.266 4.439 4.170 0.004 0.000 0.288 5 I C 1.503 177.652 176.117 0.053 0.000 1.051 5 I CA -0.016 61.312 61.300 0.047 0.000 1.375 5 I CB 0.363 38.404 38.000 0.069 0.000 1.407 5 I HN 0.530 nan 8.210 nan 0.000 0.516 6 T N 7.914 122.464 114.554 -0.007 0.000 2.919 6 T HA 0.372 4.724 4.350 0.004 0.000 0.302 6 T C -0.363 174.339 174.700 0.005 0.000 1.031 6 T CA 0.203 62.245 62.100 -0.097 0.000 1.127 6 T CB 0.347 69.171 68.868 -0.074 0.000 0.952 6 T HN 0.475 nan 8.240 nan 0.000 0.540 7 Y N -0.517 119.794 120.300 0.018 0.000 2.625 7 Y HA 0.660 5.213 4.550 0.004 0.000 0.338 7 Y C -0.787 175.126 175.900 0.021 0.000 1.123 7 Y CA -2.200 55.913 58.100 0.022 0.000 1.046 7 Y CB 0.623 39.102 38.460 0.031 0.000 1.299 7 Y HN 0.504 nan 8.280 nan 0.000 0.464 8 D N 0.799 121.366 120.400 0.279 0.000 2.304 8 D HA 0.194 4.837 4.640 0.004 0.000 0.250 8 D C 0.436 176.864 176.300 0.213 0.000 1.107 8 D CA 0.015 54.116 54.000 0.168 0.000 0.885 8 D CB 1.250 42.117 40.800 0.111 0.000 1.192 8 D HN 0.708 nan 8.370 nan 0.000 0.436 9 E N 1.645 121.932 120.200 0.144 0.000 2.112 9 E HA -0.120 4.233 4.350 0.004 0.000 0.190 9 E C 0.910 177.565 176.600 0.090 0.000 0.979 9 E CA 0.604 57.089 56.400 0.142 0.000 0.814 9 E CB 0.156 29.912 29.700 0.092 0.000 0.762 9 E HN 0.543 nan 8.360 nan 0.000 0.460 10 D N 0.679 121.117 120.400 0.064 0.000 2.149 10 D HA -0.167 4.476 4.640 0.004 0.000 0.198 10 D C 1.957 178.279 176.300 0.036 0.000 0.990 10 D CA 0.943 54.968 54.000 0.041 0.000 0.839 10 D CB -0.104 40.716 40.800 0.034 0.000 0.948 10 D HN -0.054 nan 8.370 nan 0.000 0.460 11 R N 1.601 122.132 120.500 0.051 0.000 2.081 11 R HA -0.093 4.250 4.340 0.004 0.000 0.235 11 R C 1.887 178.184 176.300 -0.005 0.000 1.131 11 R CA 1.443 57.564 56.100 0.034 0.000 0.960 11 R CB -0.382 29.949 30.300 0.052 0.000 0.856 11 R HN 0.052 nan 8.270 nan 0.000 0.436 12 K N -0.546 119.858 120.400 0.006 0.000 2.001 12 K HA -0.146 4.176 4.320 0.004 0.000 0.214 12 K C 1.669 178.229 176.600 -0.067 0.000 1.050 12 K CA 2.240 58.484 56.287 -0.071 0.000 0.934 12 K CB -0.458 32.072 32.500 0.049 0.000 0.718 12 K HN 0.276 nan 8.250 nan 0.000 0.443 13 T N 1.517 116.058 114.554 -0.021 0.000 2.684 13 T HA -0.236 4.116 4.350 0.004 0.000 0.267 13 T C 1.923 176.596 174.700 -0.046 0.000 1.036 13 T CA 1.945 64.026 62.100 -0.032 0.000 1.148 13 T CB -0.262 68.604 68.868 -0.003 0.000 0.863 13 T HN 0.484 nan 8.240 nan 0.000 0.436 14 Q N 0.277 120.059 119.800 -0.030 0.000 2.050 14 Q HA -0.114 4.229 4.340 0.004 0.000 0.202 14 Q C 2.369 178.339 176.000 -0.051 0.000 0.980 14 Q CA 1.279 57.065 55.803 -0.028 0.000 0.840 14 Q CB -0.292 28.442 28.738 -0.007 0.000 0.898 14 Q HN 0.446 nan 8.270 nan 0.000 0.424 15 L N 0.560 121.741 121.223 -0.070 0.000 2.109 15 L HA -0.028 4.314 4.340 0.004 0.000 0.207 15 L C 2.104 178.892 176.870 -0.136 0.000 1.086 15 L CA 1.341 56.119 54.840 -0.104 0.000 0.760 15 L CB -0.352 41.642 42.059 -0.109 0.000 0.910 15 L HN 0.336 nan 8.230 nan 0.000 0.437 16 I N -0.158 120.307 120.570 -0.175 0.000 2.163 16 I HA -0.338 3.834 4.170 0.004 0.000 0.243 16 I C 2.615 178.641 176.117 -0.151 0.000 1.085 16 I CA 1.317 62.458 61.300 -0.265 0.000 1.347 16 I CB -0.637 37.116 38.000 -0.411 0.000 1.044 16 I HN 0.389 nan 8.210 nan 0.000 0.408 17 A N 0.132 122.888 122.820 -0.107 0.000 1.883 17 A HA -0.294 4.029 4.320 0.004 0.000 0.217 17 A C 2.236 179.784 177.584 -0.060 0.000 1.186 17 A CA 1.840 53.836 52.037 -0.069 0.000 0.624 17 A CB -0.730 18.241 19.000 -0.048 0.000 0.822 17 A HN 0.477 nan 8.150 nan 0.000 0.444 18 Q N -2.131 117.634 119.800 -0.058 0.000 2.084 18 Q HA -0.206 4.136 4.340 0.004 0.000 0.202 18 Q C 2.045 177.996 176.000 -0.081 0.000 0.978 18 Q CA 1.883 57.649 55.803 -0.062 0.000 0.844 18 Q CB -0.390 28.313 28.738 -0.059 0.000 0.898 18 Q HN 0.844 nan 8.270 nan 0.000 0.426 19 Y N 1.702 121.885 120.300 -0.194 0.000 2.145 19 Y HA -0.235 4.317 4.550 0.004 0.000 0.286 19 Y C 2.005 177.825 175.900 -0.133 0.000 1.145 19 Y CA 1.505 59.485 58.100 -0.200 0.000 1.148 19 Y CB 0.076 38.404 38.460 -0.220 0.000 0.981 19 Y HN 0.027 nan 8.280 nan 0.000 0.507 20 E N 0.105 120.204 120.200 -0.168 0.000 2.077 20 E HA -0.202 4.151 4.350 0.004 0.000 0.193 20 E C 2.500 178.974 176.600 -0.210 0.000 0.989 20 E CA 1.461 57.740 56.400 -0.201 0.000 0.800 20 E CB -0.727 28.958 29.700 -0.025 0.000 0.746 20 E HN 0.629 nan 8.360 nan 0.000 0.452 21 S N 0.826 116.438 115.700 -0.146 0.000 2.359 21 S HA -0.145 4.327 4.470 0.004 0.000 0.224 21 S C 2.315 176.836 174.600 -0.132 0.000 1.035 21 S CA 1.607 59.745 58.200 -0.104 0.000 1.018 21 S CB -0.779 62.385 63.200 -0.060 0.000 0.876 21 S HN 0.066 nan 8.310 nan 0.000 0.448 22 V N 2.542 122.333 119.914 -0.204 0.000 2.287 22 V HA -0.186 3.937 4.120 0.004 0.000 0.248 22 V C 2.957 178.875 176.094 -0.293 0.000 1.053 22 V CA 2.320 64.468 62.300 -0.255 0.000 1.027 22 V CB -0.989 30.624 31.823 -0.351 0.000 0.646 22 V HN 0.535 nan 8.190 nan 0.000 0.447 23 R N -0.119 120.120 120.500 -0.435 0.000 2.091 23 R HA -0.264 4.079 4.340 0.004 0.000 0.238 23 R C 2.338 178.526 176.300 -0.186 0.000 1.136 23 R CA 2.164 58.039 56.100 -0.376 0.000 0.959 23 R CB -0.210 29.782 30.300 -0.513 0.000 0.856 23 R HN 0.567 nan 8.270 nan 0.000 0.437 24 E N -0.355 119.756 120.200 -0.149 0.000 2.077 24 E HA -0.124 4.228 4.350 0.004 0.000 0.193 24 E C 1.784 178.368 176.600 -0.028 0.000 0.989 24 E CA 1.392 57.748 56.400 -0.073 0.000 0.800 24 E CB 0.026 29.691 29.700 -0.059 0.000 0.746 24 E HN 0.179 nan 8.360 nan 0.000 0.452 25 V N -0.448 119.468 119.914 0.003 0.000 2.307 25 V HA -0.208 3.914 4.120 0.004 0.000 0.245 25 V C 2.349 178.526 176.094 0.138 0.000 1.045 25 V CA 1.389 63.742 62.300 0.089 0.000 1.024 25 V CB -0.414 31.524 31.823 0.191 0.000 0.651 25 V HN 0.168 nan 8.190 nan 0.000 0.449 26 V N 0.917 120.910 119.914 0.130 0.000 2.282 26 V HA -0.307 3.815 4.120 0.004 0.000 0.249 26 V C 2.379 178.501 176.094 0.045 0.000 1.057 26 V CA 2.447 64.820 62.300 0.121 0.000 1.032 26 V CB -0.869 30.939 31.823 -0.024 0.000 0.645 26 V HN 0.577 nan 8.190 nan 0.000 0.447 27 N N 0.233 118.932 118.700 -0.003 0.000 2.166 27 N HA -0.099 4.643 4.740 0.004 0.000 0.186 27 N C 1.770 177.279 175.510 -0.003 0.000 1.019 27 N CA 1.616 54.658 53.050 -0.013 0.000 0.856 27 N CB -0.512 37.956 38.487 -0.032 0.000 0.993 27 N HN 0.517 nan 8.380 nan 0.000 0.426 28 A N 1.128 123.950 122.820 0.004 0.000 1.929 28 A HA -0.055 4.267 4.320 0.004 0.000 0.216 28 A C 2.041 179.626 177.584 0.002 0.000 1.176 28 A CA 0.951 52.989 52.037 0.001 0.000 0.628 28 A CB -0.182 18.819 19.000 0.002 0.000 0.816 28 A HN 0.122 nan 8.150 nan 0.000 0.444 29 E N 0.066 120.273 120.200 0.011 0.000 2.072 29 E HA -0.128 4.225 4.350 0.004 0.000 0.191 29 E C 2.338 178.939 176.600 0.001 0.000 0.985 29 E CA 1.175 57.575 56.400 -0.000 0.000 0.801 29 E CB -0.429 29.270 29.700 -0.001 0.000 0.750 29 E HN 0.566 nan 8.360 nan 0.000 0.452 30 A N 1.648 124.472 122.820 0.008 0.000 1.933 30 A HA -0.180 4.142 4.320 0.004 0.000 0.218 30 A C 2.029 179.610 177.584 -0.004 0.000 1.175 30 A CA 1.358 53.396 52.037 0.001 0.000 0.628 30 A CB -0.280 18.720 19.000 0.000 0.000 0.814 30 A HN 0.092 nan 8.150 nan 0.000 0.444 31 K N -0.163 120.234 120.400 -0.005 0.000 2.211 31 K HA -0.033 4.289 4.320 0.004 0.000 0.203 31 K C 0.544 177.140 176.600 -0.007 0.000 1.050 31 K CA 0.949 57.233 56.287 -0.006 0.000 0.945 31 K CB -0.093 32.403 32.500 -0.007 0.000 0.732 31 K HN 0.330 nan 8.250 nan 0.000 0.451 32 N N 0.676 119.372 118.700 -0.007 0.000 2.362 32 N HA 0.036 4.779 4.740 0.004 0.000 0.204 32 N C -0.397 175.108 175.510 -0.008 0.000 1.166 32 N CA 0.255 53.300 53.050 -0.009 0.000 0.831 32 N CB 0.692 39.173 38.487 -0.011 0.000 1.008 32 N HN -0.092 nan 8.380 nan 0.000 0.472 42 I N 2.335 122.895 120.570 -0.017 0.000 2.556 42 I HA 0.012 4.184 4.170 0.004 0.000 0.284 42 I C 0.169 176.269 176.117 -0.029 0.000 1.114 42 I CA -0.456 60.833 61.300 -0.019 0.000 1.418 42 I CB 0.260 38.250 38.000 -0.016 0.000 1.394 42 I HN 0.335 nan 8.210 nan 0.000 0.552 43 L N 8.277 129.486 121.223 -0.023 0.000 2.361 43 L HA 0.160 4.502 4.340 0.004 0.000 0.278 43 L C -0.416 176.412 176.870 -0.070 0.000 1.113 43 L CA -0.035 54.782 54.840 -0.037 0.000 0.849 43 L CB 0.724 42.781 42.059 -0.005 0.000 1.155 43 L HN 0.443 nan 8.230 nan 0.000 0.452 44 L N 6.745 127.912 121.223 -0.093 0.000 2.302 44 L HA 0.365 4.708 4.340 0.004 0.000 0.285 44 L C -0.720 176.066 176.870 -0.140 0.000 1.090 44 L CA -0.199 54.569 54.840 -0.120 0.000 0.866 44 L CB 0.471 42.450 42.059 -0.133 0.000 1.244 44 L HN 0.688 nan 8.230 nan 0.000 0.435 45 L N 5.943 127.070 121.223 -0.160 0.000 2.361 45 L HA 0.334 4.676 4.340 0.004 0.000 0.278 45 L C -0.442 176.346 176.870 -0.137 0.000 1.113 45 L CA 0.248 54.952 54.840 -0.227 0.000 0.849 45 L CB 1.061 42.963 42.059 -0.262 0.000 1.155 45 L HN 0.363 nan 8.230 nan 0.000 0.452 46 V N 6.843 126.653 119.914 -0.173 0.000 2.372 46 V HA 0.171 4.294 4.120 0.004 0.000 0.261 46 V C 0.100 176.326 176.094 0.220 0.000 1.055 46 V CA -0.555 61.742 62.300 -0.005 0.000 0.930 46 V CB 1.062 32.763 31.823 -0.202 0.000 1.031 46 V HN 0.518 nan 8.190 nan 0.000 0.479 47 V N 5.718 125.796 119.914 0.274 0.000 2.372 47 V HA 0.147 4.270 4.120 0.004 0.000 0.261 47 V C 1.113 177.369 176.094 0.270 0.000 1.055 47 V CA 0.435 62.882 62.300 0.245 0.000 0.930 47 V CB 1.161 33.073 31.823 0.147 0.000 1.031 47 V HN 1.044 nan 8.190 nan 0.000 0.479 48 S N 2.870 118.692 115.700 0.203 0.000 2.568 48 S HA 0.128 4.601 4.470 0.004 0.000 0.232 48 S C 0.531 175.058 174.600 -0.122 0.000 0.975 48 S CA -0.777 57.346 58.200 -0.129 0.000 0.949 48 S CB -0.399 62.886 63.200 0.143 0.000 0.829 48 S HN 0.840 nan 8.310 nan 0.000 0.479 49 K N 2.025 122.424 120.400 -0.003 0.000 2.491 49 K HA 0.209 4.531 4.320 0.004 0.000 0.279 49 K C 0.348 176.937 176.600 -0.018 0.000 1.026 49 K CA 0.013 56.325 56.287 0.041 0.000 1.070 49 K CB -0.416 32.135 32.500 0.085 0.000 0.887 49 K HN 0.200 nan 8.250 nan 0.000 0.481 50 L N -1.494 119.725 121.223 -0.007 0.000 4.937 50 L HA -0.295 4.047 4.340 0.004 0.000 0.422 50 L C -0.324 176.482 176.870 -0.107 0.000 1.059 50 L CA 0.822 55.632 54.840 -0.050 0.000 1.111 50 L CB -1.165 40.873 42.059 -0.034 0.000 2.033 50 L HN 0.752 nan 8.230 nan 0.000 0.708 51 K N 1.287 121.574 120.400 -0.189 0.000 2.098 51 K HA 0.535 4.857 4.320 0.004 0.000 0.261 51 K C -2.090 174.426 176.600 -0.139 0.000 0.987 51 K CA -1.738 54.402 56.287 -0.244 0.000 0.916 51 K CB 0.672 32.797 32.500 -0.625 0.000 1.039 51 K HN -0.133 nan 8.250 nan 0.000 0.455 52 P HA 0.085 nan 4.420 nan 0.000 0.274 52 P C 0.169 177.458 177.300 -0.018 0.000 1.231 52 P CA -0.125 62.956 63.100 -0.032 0.000 0.790 52 P CB 0.764 32.462 31.700 -0.002 0.000 0.951 53 A N 2.792 125.607 122.820 -0.008 0.000 1.986 53 A HA -0.220 4.103 4.320 0.004 0.000 0.220 53 A C 2.256 179.853 177.584 0.023 0.000 1.171 53 A CA 2.492 54.530 52.037 0.002 0.000 0.640 53 A CB -1.772 17.231 19.000 0.005 0.000 0.811 53 A HN 0.683 nan 8.150 nan 0.000 0.451 54 S N 0.223 115.955 115.700 0.053 0.000 2.370 54 S HA -0.236 4.237 4.470 0.004 0.000 0.226 54 S C 1.497 176.133 174.600 0.059 0.000 1.033 54 S CA 1.568 59.832 58.200 0.107 0.000 1.011 54 S CB -0.599 62.684 63.200 0.139 0.000 0.852 54 S HN 0.523 nan 8.310 nan 0.000 0.457 55 D N 1.812 122.248 120.400 0.060 0.000 2.117 55 D HA 0.033 4.676 4.640 0.004 0.000 0.197 55 D C 1.904 178.277 176.300 0.122 0.000 0.987 55 D CA 1.085 55.152 54.000 0.111 0.000 0.829 55 D CB -0.419 40.539 40.800 0.264 0.000 0.961 55 D HN 0.487 nan 8.370 nan 0.000 0.460 56 I N 0.415 121.014 120.570 0.048 0.000 2.208 56 I HA -0.309 3.864 4.170 0.004 0.000 0.245 56 I C 2.483 178.539 176.117 -0.103 0.000 1.097 56 I CA 0.977 62.185 61.300 -0.154 0.000 1.363 56 I CB -0.249 37.524 38.000 -0.377 0.000 1.051 56 I HN -0.025 nan 8.210 nan 0.000 0.413 57 Q N 1.502 121.285 119.800 -0.029 0.000 2.061 57 Q HA -0.213 4.130 4.340 0.004 0.000 0.204 57 Q C 2.097 178.111 176.000 0.023 0.000 0.984 57 Q CA 1.947 57.792 55.803 0.069 0.000 0.846 57 Q CB -0.310 28.547 28.738 0.198 0.000 0.902 57 Q HN 0.487 nan 8.270 nan 0.000 0.421 58 I N -0.432 119.962 120.570 -0.294 0.000 2.113 58 I HA -0.314 3.859 4.170 0.004 0.000 0.242 58 I C 1.754 177.783 176.117 -0.147 0.000 1.064 58 I CA 0.927 61.898 61.300 -0.548 0.000 1.320 58 I CB -0.318 37.335 38.000 -0.579 0.000 1.028 58 I HN 0.295 nan 8.210 nan 0.000 0.406 59 L N -0.565 120.637 121.223 -0.034 0.000 2.156 59 L HA -0.207 4.136 4.340 0.004 0.000 0.208 59 L C 2.320 179.265 176.870 0.125 0.000 1.095 59 L CA 1.653 56.501 54.840 0.014 0.000 0.770 59 L CB -1.381 40.702 42.059 0.039 0.000 0.914 59 L HN 0.272 nan 8.230 nan 0.000 0.439 60 Y N 0.900 121.270 120.300 0.117 0.000 2.128 60 Y HA -0.288 4.264 4.550 0.004 0.000 0.284 60 Y C 2.271 178.199 175.900 0.048 0.000 1.154 60 Y CA 1.926 60.083 58.100 0.096 0.000 1.149 60 Y CB -0.027 38.454 38.460 0.035 0.000 0.976 60 Y HN 0.247 nan 8.280 nan 0.000 0.505 61 D N -1.236 119.302 120.400 0.231 0.000 2.182 61 D HA -0.203 4.440 4.640 0.004 0.000 0.201 61 D C 1.812 178.141 176.300 0.047 0.000 0.986 61 D CA 1.793 55.890 54.000 0.162 0.000 0.847 61 D CB -0.500 40.454 40.800 0.257 0.000 0.942 61 D HN 0.528 nan 8.370 nan 0.000 0.467 62 H N -0.819 118.207 119.070 -0.074 0.000 2.529 62 H HA 0.130 4.689 4.556 0.005 0.000 0.277 62 H C 1.320 176.561 175.328 -0.146 0.000 0.999 62 H CA 1.664 57.653 56.048 -0.099 0.000 1.256 62 H CB 0.180 29.866 29.762 -0.127 0.000 1.402 62 H HN 0.171 nan 8.280 nan 0.000 0.566 63 G N -0.776 107.840 108.800 -0.306 0.000 2.227 63 G HA2 -0.195 3.767 3.960 0.004 0.000 0.168 63 G HA3 -0.195 3.767 3.960 0.004 0.000 0.168 63 G C -0.180 174.510 174.900 -0.349 0.000 1.006 63 G CA 0.072 44.947 45.100 -0.375 0.000 0.684 63 G HN 0.283 nan 8.290 nan 0.000 0.489 64 V N 1.699 121.421 119.914 -0.321 0.000 2.715 64 V HA 0.460 4.582 4.120 0.004 0.000 0.299 64 V C 1.388 177.328 176.094 -0.258 0.000 1.054 64 V CA 0.173 62.256 62.300 -0.362 0.000 1.077 64 V CB 1.442 32.939 31.823 -0.544 0.000 0.972 64 V HN 0.317 nan 8.190 nan 0.000 0.484 65 R N 1.426 121.733 120.500 -0.321 0.000 2.507 65 R HA 0.246 4.588 4.340 0.004 0.000 0.230 65 R C 0.074 176.214 176.300 -0.267 0.000 0.897 65 R CA 0.030 56.027 56.100 -0.171 0.000 1.006 65 R CB 0.746 30.940 30.300 -0.176 0.000 1.341 65 R HN 0.707 nan 8.270 nan 0.000 0.604 66 E N 0.967 120.885 120.200 -0.469 0.000 2.092 66 E HA 0.332 4.684 4.350 0.004 0.000 0.271 66 E C -1.193 175.091 176.600 -0.528 0.000 0.919 66 E CA -0.259 55.931 56.400 -0.351 0.000 0.760 66 E CB 1.001 30.546 29.700 -0.258 0.000 1.106 66 E HN -0.134 nan 8.360 nan 0.000 0.408 67 F N 0.697 120.585 119.950 -0.103 0.000 2.520 67 F HA 0.474 5.003 4.527 0.003 0.000 0.322 67 F C 0.823 176.749 175.800 0.211 0.000 1.103 67 F CA -0.824 57.185 58.000 0.014 0.000 0.926 67 F CB 2.050 41.020 39.000 -0.050 0.000 1.154 67 F HN 0.358 nan 8.300 nan 0.000 0.453 68 G N 2.224 111.232 108.800 0.347 0.000 2.372 68 G HA2 0.628 4.590 3.960 0.004 0.000 0.323 68 G HA3 0.628 4.590 3.960 0.004 0.000 0.323 68 G C -1.104 173.968 174.900 0.287 0.000 1.152 68 G CA -0.415 44.858 45.100 0.289 0.000 0.906 68 G HN 0.450 nan 8.290 nan 0.000 0.460 69 E N 1.013 121.359 120.200 0.244 0.000 2.343 69 E HA 0.276 4.629 4.350 0.004 0.000 0.270 69 E C -0.052 176.498 176.600 -0.083 0.000 0.895 69 E CA -0.838 55.645 56.400 0.138 0.000 0.767 69 E CB 2.543 32.349 29.700 0.175 0.000 1.248 69 E HN 0.545 nan 8.360 nan 0.000 0.440 70 N N 0.331 118.930 118.700 -0.170 0.000 2.210 70 N HA 0.069 4.811 4.740 0.004 0.000 0.203 70 N C -0.622 174.529 175.510 -0.597 0.000 1.175 70 N CA 0.243 52.953 53.050 -0.566 0.000 0.894 70 N CB 0.979 39.107 38.487 -0.599 0.000 1.041 70 N HN 0.356 nan 8.380 nan 0.000 0.506 71 Y N 0.258 120.655 120.300 0.162 0.000 2.341 71 Y HA 0.231 4.784 4.550 0.004 0.000 0.338 71 Y C 1.288 177.324 175.900 0.226 0.000 0.965 71 Y CA -0.701 57.519 58.100 0.200 0.000 1.108 71 Y CB 1.909 40.407 38.460 0.064 0.000 1.180 71 Y HN -0.330 nan 8.280 nan 0.000 0.458 72 V N 1.774 121.859 119.914 0.285 0.000 2.261 72 V HA -0.275 3.848 4.120 0.004 0.000 0.246 72 V C 1.924 178.015 176.094 -0.005 0.000 1.047 72 V CA 1.836 64.155 62.300 0.031 0.000 1.015 72 V CB -0.238 31.513 31.823 -0.120 0.000 0.642 72 V HN 0.802 nan 8.190 nan 0.000 0.446 73 Q N -0.292 119.518 119.800 0.016 0.000 2.124 73 Q HA -0.240 4.103 4.340 0.004 0.000 0.202 73 Q C 2.253 178.229 176.000 -0.039 0.000 0.977 73 Q CA 1.802 57.588 55.803 -0.029 0.000 0.850 73 Q CB -0.349 28.375 28.738 -0.023 0.000 0.901 73 Q HN 0.792 nan 8.270 nan 0.000 0.429 74 E N 0.291 120.499 120.200 0.014 0.000 2.077 74 E HA -0.195 4.158 4.350 0.004 0.000 0.193 74 E C 1.998 178.536 176.600 -0.102 0.000 0.989 74 E CA 0.787 57.176 56.400 -0.019 0.000 0.800 74 E CB -0.002 29.730 29.700 0.053 0.000 0.746 74 E HN 0.188 nan 8.360 nan 0.000 0.452 75 L N 0.969 122.129 121.223 -0.103 0.000 2.027 75 L HA -0.110 4.233 4.340 0.004 0.000 0.206 75 L C 2.121 178.751 176.870 -0.400 0.000 1.074 75 L CA 1.524 56.174 54.840 -0.317 0.000 0.745 75 L CB -0.429 41.528 42.059 -0.171 0.000 0.898 75 L HN 0.210 nan 8.230 nan 0.000 0.433 76 I N -0.206 120.218 120.570 -0.243 0.000 2.163 76 I HA -0.276 3.897 4.170 0.004 0.000 0.243 76 I C 2.476 178.479 176.117 -0.190 0.000 1.085 76 I CA 1.293 62.465 61.300 -0.213 0.000 1.347 76 I CB -0.470 37.440 38.000 -0.149 0.000 1.044 76 I HN 0.332 nan 8.210 nan 0.000 0.408 77 E N 0.977 121.084 120.200 -0.154 0.000 2.077 77 E HA -0.227 4.126 4.350 0.004 0.000 0.193 77 E C 2.141 178.662 176.600 -0.132 0.000 0.989 77 E CA 1.266 57.595 56.400 -0.119 0.000 0.800 77 E CB -0.275 29.373 29.700 -0.088 0.000 0.746 77 E HN 0.483 nan 8.360 nan 0.000 0.452 78 K N 0.581 120.860 120.400 -0.203 0.000 2.097 78 K HA -0.056 4.267 4.320 0.004 0.000 0.206 78 K C 2.117 178.643 176.600 -0.122 0.000 1.049 78 K CA 1.136 57.316 56.287 -0.178 0.000 0.933 78 K CB -0.130 32.193 32.500 -0.295 0.000 0.717 78 K HN 0.065 nan 8.250 nan 0.000 0.442 79 A N 1.592 124.220 122.820 -0.319 0.000 1.972 79 A HA -0.198 4.124 4.320 0.004 0.000 0.219 79 A C 1.778 179.400 177.584 0.062 0.000 1.169 79 A CA 1.489 53.487 52.037 -0.065 0.000 0.635 79 A CB -0.233 18.591 19.000 -0.294 0.000 0.810 79 A HN 0.201 nan 8.150 nan 0.000 0.446 80 K N -0.390 119.998 120.400 -0.020 0.000 2.097 80 K HA 0.059 4.381 4.320 0.004 0.000 0.205 80 K C 1.731 178.334 176.600 0.006 0.000 1.050 80 K CA 1.145 57.429 56.287 -0.004 0.000 0.938 80 K CB -0.301 32.180 32.500 -0.032 0.000 0.718 80 K HN 0.443 nan 8.250 nan 0.000 0.442 81 L N 0.768 121.991 121.223 -0.000 0.000 2.217 81 L HA -0.043 4.300 4.340 0.004 0.000 0.211 81 L C 1.075 177.944 176.870 -0.000 0.000 1.107 81 L CA 0.640 55.479 54.840 -0.002 0.000 0.783 81 L CB -0.123 41.932 42.059 -0.006 0.000 0.919 81 L HN 0.096 nan 8.230 nan 0.000 0.442 82 L N -1.763 119.479 121.223 0.032 0.000 2.298 82 L HA 0.435 4.778 4.340 0.004 0.000 0.268 82 L C -2.229 174.598 176.870 -0.073 0.000 1.010 82 L CA -2.060 52.760 54.840 -0.034 0.000 0.812 82 L CB 0.886 42.970 42.059 0.041 0.000 1.331 82 L HN -0.298 nan 8.230 nan 0.000 0.450 83 P HA 0.053 nan 4.420 nan 0.000 0.272 83 P C -0.653 176.617 177.300 -0.051 0.000 1.223 83 P CA -0.133 62.828 63.100 -0.232 0.000 0.784 83 P CB 0.489 31.855 31.700 -0.555 0.000 0.923 84 D N 0.726 121.140 120.400 0.023 0.000 2.349 84 D HA -0.079 4.564 4.640 0.004 0.000 0.224 84 D C 0.616 176.972 176.300 0.093 0.000 1.029 84 D CA 0.799 54.852 54.000 0.087 0.000 0.879 84 D CB -0.108 40.740 40.800 0.081 0.000 0.906 84 D HN 0.498 nan 8.370 nan 0.000 0.528 85 D N -0.029 120.427 120.400 0.094 0.000 2.340 85 D HA -0.012 4.630 4.640 0.004 0.000 0.217 85 D C 0.864 177.211 176.300 0.078 0.000 1.081 85 D CA -0.357 53.701 54.000 0.097 0.000 0.842 85 D CB -0.149 40.719 40.800 0.113 0.000 0.934 85 D HN 0.141 nan 8.370 nan 0.000 0.511 86 I N 0.989 121.577 120.570 0.030 0.000 2.752 86 I HA -0.097 4.075 4.170 0.004 0.000 0.289 86 I C 0.706 176.683 176.117 -0.233 0.000 1.197 86 I CA 0.499 61.694 61.300 -0.174 0.000 1.432 86 I CB 0.464 38.121 38.000 -0.571 0.000 1.359 86 I HN -0.275 nan 8.210 nan 0.000 0.571 87 K N 6.800 127.064 120.400 -0.226 0.000 2.257 87 K HA 0.189 4.512 4.320 0.004 0.000 0.270 87 K C -1.203 175.420 176.600 0.038 0.000 1.098 87 K CA -0.361 55.836 56.287 -0.149 0.000 0.943 87 K CB 0.411 32.609 32.500 -0.503 0.000 1.316 87 K HN 0.368 nan 8.250 nan 0.000 0.447 88 W N 2.439 123.914 121.300 0.293 0.000 2.238 88 W HA 0.117 4.779 4.660 0.004 0.000 0.321 88 W C 0.780 177.537 176.519 0.396 0.000 1.293 88 W CA -0.306 57.245 57.345 0.343 0.000 1.204 88 W CB 0.500 30.112 29.460 0.254 0.000 1.167 88 W HN 0.367 nan 8.180 nan 0.000 0.553 89 H N 3.079 122.446 119.070 0.495 0.000 2.481 89 H HA 0.199 4.758 4.556 0.005 0.000 0.333 89 H C -1.111 174.431 175.328 0.356 0.000 1.066 89 H CA -1.074 55.200 56.048 0.376 0.000 1.209 89 H CB 1.495 31.414 29.762 0.262 0.000 1.445 89 H HN 0.252 nan 8.280 nan 0.000 0.488 90 F N 5.532 125.642 119.950 0.267 0.000 2.404 90 F HA 0.204 4.733 4.527 0.005 0.000 0.358 90 F C 0.657 176.537 175.800 0.133 0.000 1.120 90 F CA -0.680 57.416 58.000 0.161 0.000 1.144 90 F CB 0.252 39.307 39.000 0.092 0.000 1.133 90 F HN 0.519 nan 8.300 nan 0.000 0.495 91 I N 3.422 123.678 120.570 -0.524 0.000 3.966 91 I HA 0.560 4.733 4.170 0.004 0.000 0.324 91 I C 0.500 176.287 176.117 -0.551 0.000 1.517 91 I CA -0.242 60.852 61.300 -0.345 0.000 1.117 91 I CB -0.087 37.849 38.000 -0.106 0.000 1.190 91 I HN 0.561 nan 8.210 nan 0.000 0.466 92 G N 0.582 108.683 108.800 -1.164 0.000 2.971 92 G HA2 0.575 4.538 3.960 0.004 0.000 0.235 92 G HA3 0.575 4.538 3.960 0.004 0.000 0.235 92 G C -0.238 174.461 174.900 -0.335 0.000 1.351 92 G CA -0.576 44.100 45.100 -0.708 0.000 1.039 92 G HN 0.233 nan 8.290 nan 0.000 0.563 93 G N -0.795 107.931 108.800 -0.124 0.000 2.299 93 G HA2 0.422 4.385 3.960 0.004 0.000 0.256 93 G HA3 0.422 4.385 3.960 0.004 0.000 0.256 93 G C -0.648 174.392 174.900 0.233 0.000 1.259 93 G CA -0.032 45.098 45.100 0.050 0.000 0.943 93 G HN 0.530 nan 8.290 nan 0.000 0.479 94 L N 2.341 123.704 121.223 0.234 0.000 2.287 94 L HA 0.457 4.799 4.340 0.004 0.000 0.287 94 L C 0.063 176.993 176.870 0.100 0.000 1.022 94 L CA -0.428 54.551 54.840 0.231 0.000 0.814 94 L CB 1.473 43.676 42.059 0.240 0.000 1.217 94 L HN 0.595 nan 8.230 nan 0.000 0.420 95 Q N 3.101 122.934 119.800 0.055 0.000 2.293 95 Q HA 0.313 4.655 4.340 0.004 0.000 0.261 95 Q C 0.878 176.881 176.000 0.004 0.000 0.960 95 Q CA -0.478 55.342 55.803 0.028 0.000 0.882 95 Q CB 1.711 30.463 28.738 0.023 0.000 1.275 95 Q HN 0.748 nan 8.270 nan 0.000 0.445 96 T N 1.456 116.011 114.554 0.002 0.000 2.685 96 T HA -0.201 4.152 4.350 0.004 0.000 0.268 96 T C 1.374 176.065 174.700 -0.014 0.000 1.034 96 T CA 2.023 64.117 62.100 -0.010 0.000 1.149 96 T CB -0.252 68.608 68.868 -0.014 0.000 0.860 96 T HN 0.734 nan 8.240 nan 0.000 0.449 97 N N 1.031 119.724 118.700 -0.012 0.000 2.571 97 N HA -0.061 4.682 4.740 0.004 0.000 0.189 97 N C 1.105 176.599 175.510 -0.026 0.000 1.154 97 N CA 0.605 53.647 53.050 -0.014 0.000 0.907 97 N CB -0.085 38.396 38.487 -0.010 0.000 0.977 97 N HN 0.233 nan 8.380 nan 0.000 0.449 98 K N -0.533 119.842 120.400 -0.041 0.000 2.358 98 K HA 0.219 4.542 4.320 0.004 0.000 0.200 98 K C 1.062 177.601 176.600 -0.102 0.000 1.030 98 K CA -0.055 56.186 56.287 -0.076 0.000 1.097 98 K CB -0.047 32.398 32.500 -0.091 0.000 0.862 98 K HN 0.181 nan 8.250 nan 0.000 0.534 99 C N 1.635 120.895 119.300 -0.066 0.000 2.413 99 C HA -0.070 4.393 4.460 0.004 0.000 0.277 99 C C 2.513 177.490 174.990 -0.021 0.000 1.265 99 C CA 0.872 59.859 59.018 -0.052 0.000 1.752 99 C CB -0.397 27.334 27.740 -0.016 0.000 1.998 99 C HN 0.460 nan 8.230 nan 0.000 0.489 100 K N 0.657 121.060 120.400 0.006 0.000 2.025 100 K HA -0.133 4.190 4.320 0.004 0.000 0.207 100 K C 1.601 178.152 176.600 -0.082 0.000 1.049 100 K CA 1.525 57.847 56.287 0.059 0.000 0.933 100 K CB -0.269 32.293 32.500 0.105 0.000 0.714 100 K HN 0.515 nan 8.250 nan 0.000 0.438 101 D N 1.190 121.515 120.400 -0.126 0.000 2.097 101 D HA -0.166 4.476 4.640 0.004 0.000 0.195 101 D C 2.028 178.232 176.300 -0.160 0.000 0.989 101 D CA 0.991 54.889 54.000 -0.170 0.000 0.827 101 D CB -0.301 40.410 40.800 -0.147 0.000 0.966 101 D HN 0.119 nan 8.370 nan 0.000 0.456 102 L N 0.737 121.861 121.223 -0.166 0.000 2.042 102 L HA -0.162 4.180 4.340 0.004 0.000 0.210 102 L C 2.421 179.246 176.870 -0.076 0.000 1.076 102 L CA 1.127 55.865 54.840 -0.170 0.000 0.749 102 L CB -0.339 41.561 42.059 -0.264 0.000 0.893 102 L HN -0.011 nan 8.230 nan 0.000 0.432 103 A N -0.540 122.265 122.820 -0.025 0.000 2.121 103 A HA -0.163 4.160 4.320 0.004 0.000 0.218 103 A C 2.172 179.794 177.584 0.064 0.000 1.154 103 A CA 1.076 53.144 52.037 0.053 0.000 0.679 103 A CB -0.280 18.788 19.000 0.114 0.000 0.795 103 A HN 0.329 nan 8.150 nan 0.000 0.458 104 K N -0.187 120.200 120.400 -0.022 0.000 2.283 104 K HA 0.011 4.333 4.320 0.004 0.000 0.202 104 K C -0.027 176.563 176.600 -0.017 0.000 1.048 104 K CA 0.468 56.722 56.287 -0.055 0.000 0.948 104 K CB -0.163 32.205 32.500 -0.219 0.000 0.742 104 K HN 0.305 nan 8.250 nan 0.000 0.458 105 V N 3.583 123.489 119.914 -0.014 0.000 2.421 105 V HA -0.004 4.118 4.120 0.004 0.000 0.271 105 V C -1.568 174.576 176.094 0.083 0.000 1.031 105 V CA -0.984 61.327 62.300 0.019 0.000 1.032 105 V CB 0.670 32.488 31.823 -0.008 0.000 1.009 105 V HN 0.087 nan 8.190 nan 0.000 0.477 106 P HA -0.161 nan 4.420 nan 0.000 0.215 106 P C 0.850 178.249 177.300 0.165 0.000 1.163 106 P CA 1.392 64.563 63.100 0.119 0.000 0.894 106 P CB -0.031 31.734 31.700 0.108 0.000 0.791 107 N N -0.229 118.604 118.700 0.221 0.000 2.389 107 N HA 0.031 4.773 4.740 0.004 0.000 0.237 107 N C -0.095 175.650 175.510 0.390 0.000 1.148 107 N CA -0.266 52.955 53.050 0.285 0.000 0.854 107 N CB -0.811 37.839 38.487 0.273 0.000 1.115 107 N HN 0.085 nan 8.380 nan 0.000 0.492 108 L N 1.536 122.943 121.223 0.306 0.000 2.536 108 L HA 0.101 4.444 4.340 0.004 0.000 0.282 108 L C 0.834 177.859 176.870 0.258 0.000 1.147 108 L CA -0.256 54.764 54.840 0.299 0.000 0.936 108 L CB -0.309 41.860 42.059 0.182 0.000 1.279 108 L HN 0.195 nan 8.230 nan 0.000 0.461 109 Y N 3.232 123.616 120.300 0.140 0.000 2.365 109 Y HA 0.189 4.742 4.550 0.004 0.000 0.293 109 Y C 0.964 176.826 175.900 -0.063 0.000 1.119 109 Y CA 0.754 58.872 58.100 0.031 0.000 1.203 109 Y CB 0.463 38.922 38.460 -0.001 0.000 1.026 109 Y HN 0.634 nan 8.280 nan 0.000 0.549 110 S N 0.001 115.668 115.700 -0.056 0.000 2.533 110 S HA 0.553 5.026 4.470 0.004 0.000 0.271 110 S C -1.911 172.717 174.600 0.046 0.000 1.143 110 S CA -0.393 57.693 58.200 -0.189 0.000 0.891 110 S CB 1.022 63.878 63.200 -0.572 0.000 1.105 110 S HN 0.464 nan 8.310 nan 0.000 0.468 111 V N 3.405 123.369 119.914 0.084 0.000 2.487 111 V HA 0.695 4.818 4.120 0.004 0.000 0.298 111 V C -0.089 176.092 176.094 0.145 0.000 1.028 111 V CA -0.293 62.125 62.300 0.196 0.000 0.860 111 V CB 1.555 33.532 31.823 0.257 0.000 0.991 111 V HN 1.030 nan 8.190 nan 0.000 0.427 112 E N 3.194 123.485 120.200 0.152 0.000 2.501 112 E HA 0.121 4.473 4.350 0.004 0.000 0.201 112 E C 0.440 177.085 176.600 0.076 0.000 1.016 112 E CA 0.704 57.162 56.400 0.096 0.000 0.920 112 E CB 0.715 30.480 29.700 0.109 0.000 1.023 112 E HN 0.966 nan 8.360 nan 0.000 0.474 113 T N -1.145 113.476 114.554 0.111 0.000 3.355 113 T HA 0.270 4.622 4.350 0.004 0.000 0.276 113 T C 0.368 175.135 174.700 0.112 0.000 1.003 113 T CA -0.530 61.623 62.100 0.089 0.000 0.943 113 T CB -0.151 68.761 68.868 0.073 0.000 1.158 113 T HN -0.094 nan 8.240 nan 0.000 0.513 114 I N 4.392 125.034 120.570 0.120 0.000 2.576 114 I HA 0.167 4.340 4.170 0.004 0.000 0.288 114 I C 0.378 176.548 176.117 0.090 0.000 1.126 114 I CA 0.235 61.618 61.300 0.139 0.000 1.362 114 I CB -0.138 38.007 38.000 0.242 0.000 1.419 114 I HN 0.491 nan 8.210 nan 0.000 0.533 115 D N 3.449 123.889 120.400 0.066 0.000 2.650 115 D HA 0.128 4.771 4.640 0.004 0.000 0.265 115 D C -0.023 176.290 176.300 0.021 0.000 1.339 115 D CA -0.293 53.724 54.000 0.029 0.000 0.816 115 D CB 0.385 41.195 40.800 0.017 0.000 1.091 115 D HN 0.415 nan 8.370 nan 0.000 0.483 116 S N -1.239 114.481 115.700 0.032 0.000 2.567 116 S HA 0.294 4.766 4.470 0.004 0.000 0.270 116 S C 0.239 174.833 174.600 -0.009 0.000 1.152 116 S CA -0.859 57.344 58.200 0.006 0.000 0.835 116 S CB 1.136 64.332 63.200 -0.007 0.000 1.115 116 S HN -0.026 nan 8.310 nan 0.000 0.459 117 L N 2.020 123.218 121.223 -0.041 0.000 2.056 117 L HA 0.215 4.557 4.340 0.004 0.000 0.207 117 L C 2.292 179.036 176.870 -0.209 0.000 1.078 117 L CA 1.841 56.606 54.840 -0.125 0.000 0.749 117 L CB -0.950 41.039 42.059 -0.117 0.000 0.901 117 L HN 0.873 nan 8.230 nan 0.000 0.433 118 K N -0.373 119.943 120.400 -0.140 0.000 2.103 118 K HA -0.213 4.109 4.320 0.004 0.000 0.207 118 K C 2.061 178.588 176.600 -0.122 0.000 1.048 118 K CA 1.808 58.012 56.287 -0.138 0.000 0.930 118 K CB -0.167 32.284 32.500 -0.081 0.000 0.716 118 K HN 0.392 nan 8.250 nan 0.000 0.444 119 K N 0.401 120.756 120.400 -0.074 0.000 2.062 119 K HA -0.062 4.260 4.320 0.004 0.000 0.205 119 K C 2.298 178.868 176.600 -0.050 0.000 1.051 119 K CA 1.061 57.326 56.287 -0.036 0.000 0.941 119 K CB -0.138 32.371 32.500 0.014 0.000 0.719 119 K HN 0.105 nan 8.250 nan 0.000 0.440 120 A N 2.302 125.073 122.820 -0.081 0.000 1.865 120 A HA -0.229 4.094 4.320 0.004 0.000 0.217 120 A C 1.958 179.430 177.584 -0.187 0.000 1.191 120 A CA 1.678 53.648 52.037 -0.111 0.000 0.623 120 A CB -0.379 18.501 19.000 -0.200 0.000 0.826 120 A HN 0.188 nan 8.150 nan 0.000 0.444 121 K N -0.659 119.475 120.400 -0.444 0.000 2.032 121 K HA -0.203 4.119 4.320 0.004 0.000 0.209 121 K C 2.219 178.728 176.600 -0.151 0.000 1.048 121 K CA 1.743 57.770 56.287 -0.434 0.000 0.927 121 K CB -0.170 32.022 32.500 -0.512 0.000 0.712 121 K HN 0.345 nan 8.250 nan 0.000 0.441 122 K N 1.391 121.718 120.400 -0.121 0.000 2.057 122 K HA -0.141 4.182 4.320 0.004 0.000 0.207 122 K C 1.958 178.546 176.600 -0.019 0.000 1.049 122 K CA 0.896 57.149 56.287 -0.057 0.000 0.931 122 K CB -0.337 32.134 32.500 -0.048 0.000 0.714 122 K HN -0.005 nan 8.250 nan 0.000 0.440 123 L N 1.463 122.684 121.223 -0.004 0.000 2.027 123 L HA -0.131 4.212 4.340 0.004 0.000 0.206 123 L C 2.010 178.912 176.870 0.052 0.000 1.074 123 L CA 1.893 56.752 54.840 0.032 0.000 0.745 123 L CB -0.919 41.175 42.059 0.058 0.000 0.898 123 L HN 0.428 nan 8.230 nan 0.000 0.433 124 N N -0.521 118.223 118.700 0.074 0.000 2.069 124 N HA -0.300 4.442 4.740 0.004 0.000 0.191 124 N C 1.933 177.481 175.510 0.062 0.000 1.031 124 N CA 1.757 54.884 53.050 0.129 0.000 0.852 124 N CB -0.093 38.529 38.487 0.224 0.000 1.018 124 N HN 0.628 nan 8.380 nan 0.000 0.423 125 E N 0.171 120.379 120.200 0.015 0.000 2.051 125 E HA -0.115 4.237 4.350 0.004 0.000 0.192 125 E C 1.854 178.372 176.600 -0.137 0.000 0.991 125 E CA 1.269 57.632 56.400 -0.062 0.000 0.799 125 E CB -0.006 29.661 29.700 -0.055 0.000 0.748 125 E HN 0.275 nan 8.360 nan 0.000 0.449 126 S N 0.464 116.123 115.700 -0.068 0.000 2.368 126 S HA -0.159 4.314 4.470 0.004 0.000 0.225 126 S C 1.917 176.486 174.600 -0.052 0.000 1.030 126 S CA 1.311 59.489 58.200 -0.037 0.000 0.999 126 S CB -0.303 62.971 63.200 0.124 0.000 0.844 126 S HN 0.186 nan 8.310 nan 0.000 0.459 127 R N 1.876 122.357 120.500 -0.032 0.000 2.096 127 R HA 0.038 4.380 4.340 0.004 0.000 0.235 127 R C 2.188 178.294 176.300 -0.324 0.000 1.127 127 R CA 1.485 57.553 56.100 -0.054 0.000 0.968 127 R CB -0.835 29.497 30.300 0.053 0.000 0.861 127 R HN 0.348 nan 8.270 nan 0.000 0.440 128 A N 0.519 122.987 122.820 -0.587 0.000 1.902 128 A HA -0.201 4.121 4.320 0.004 0.000 0.217 128 A C 2.093 179.304 177.584 -0.621 0.000 1.181 128 A CA 1.765 53.122 52.037 -1.134 0.000 0.623 128 A CB -0.538 17.952 19.000 -0.850 0.000 0.818 128 A HN 0.405 nan 8.150 nan 0.000 0.443 129 K N -1.417 118.672 120.400 -0.518 0.000 2.001 129 K HA -0.084 4.238 4.320 0.004 0.000 0.208 129 K C 1.493 177.757 176.600 -0.561 0.000 1.048 129 K CA 1.894 57.806 56.287 -0.624 0.000 0.932 129 K CB -0.262 31.660 32.500 -0.963 0.000 0.715 129 K HN 0.484 nan 8.250 nan 0.000 0.437 130 F N -0.477 119.403 119.950 -0.117 0.000 2.656 130 F HA 0.165 4.694 4.527 0.004 0.000 0.291 130 F C 0.855 176.620 175.800 -0.058 0.000 1.122 130 F CA -0.275 57.681 58.000 -0.073 0.000 1.427 130 F CB 0.741 39.706 39.000 -0.057 0.000 1.125 130 F HN -0.092 nan 8.300 nan 0.000 0.583 131 Q N 0.443 120.283 119.800 0.067 0.000 2.903 131 Q HA 0.194 4.536 4.340 0.004 0.000 0.342 131 Q C -2.073 173.947 176.000 0.033 0.000 0.808 131 Q CA -1.289 54.552 55.803 0.063 0.000 1.004 131 Q CB 0.696 29.491 28.738 0.095 0.000 1.470 131 Q HN 0.125 nan 8.270 nan 0.000 0.387 132 P HA -0.170 nan 4.420 nan 0.000 0.217 132 P C 0.528 177.937 177.300 0.183 0.000 1.151 132 P CA 1.358 64.478 63.100 0.034 0.000 0.849 132 P CB 0.421 32.114 31.700 -0.011 0.000 0.787 133 D N -1.483 118.984 120.400 0.113 0.000 2.340 133 D HA 0.017 4.660 4.640 0.004 0.000 0.220 133 D C 0.514 176.876 176.300 0.103 0.000 1.039 133 D CA 0.241 54.304 54.000 0.104 0.000 0.866 133 D CB -0.264 40.580 40.800 0.073 0.000 0.913 133 D HN 0.170 nan 8.370 nan 0.000 0.523 134 C N 1.688 121.058 119.300 0.117 0.000 2.520 134 C HA 0.211 4.673 4.460 0.004 0.000 0.376 134 C C 0.867 175.925 174.990 0.113 0.000 1.268 134 C CA -1.208 57.877 59.018 0.111 0.000 2.414 134 C CB 0.335 28.144 27.740 0.115 0.000 2.521 134 C HN 0.245 nan 8.230 nan 0.000 0.618 135 N N 2.342 121.098 118.700 0.093 0.000 2.356 135 N HA 0.097 4.840 4.740 0.004 0.000 0.252 135 N C -2.417 173.133 175.510 0.067 0.000 1.241 135 N CA -0.514 52.577 53.050 0.069 0.000 0.861 135 N CB -0.262 38.267 38.487 0.070 0.000 1.075 135 N HN 0.449 nan 8.380 nan 0.000 0.461 136 P HA 0.074 nan 4.420 nan 0.000 0.266 136 P C 0.127 177.432 177.300 0.009 0.000 1.195 136 P CA 0.064 63.190 63.100 0.043 0.000 0.768 136 P CB 0.479 32.170 31.700 -0.015 0.000 0.838 137 I N 3.016 123.609 120.570 0.038 0.000 2.587 137 I HA -0.013 4.160 4.170 0.004 0.000 0.284 137 I C 0.694 176.777 176.117 -0.056 0.000 1.134 137 I CA 0.029 61.322 61.300 -0.011 0.000 1.410 137 I CB -0.123 37.910 38.000 0.056 0.000 1.392 137 I HN 0.117 nan 8.210 nan 0.000 0.545 138 L N 6.432 127.525 121.223 -0.215 0.000 2.410 138 L HA 0.177 4.519 4.340 0.004 0.000 0.273 138 L C -0.401 176.397 176.870 -0.119 0.000 1.152 138 L CA -0.080 54.634 54.840 -0.210 0.000 0.855 138 L CB 0.471 42.302 42.059 -0.379 0.000 1.129 138 L HN 0.662 nan 8.230 nan 0.000 0.463 139 C N 3.016 122.266 119.300 -0.083 0.000 2.507 139 C HA 0.401 4.863 4.460 0.004 0.000 0.319 139 C C 0.137 175.028 174.990 -0.165 0.000 1.208 139 C CA -0.964 58.021 59.018 -0.055 0.000 1.619 139 C CB 1.254 29.053 27.740 0.098 0.000 2.230 139 C HN 0.797 nan 8.230 nan 0.000 0.492 140 N N 0.421 119.072 118.700 -0.081 0.000 2.405 140 N HA 0.574 5.316 4.740 0.004 0.000 0.299 140 N C -1.132 174.331 175.510 -0.079 0.000 1.075 140 N CA -0.571 52.420 53.050 -0.098 0.000 0.884 140 N CB 1.573 40.044 38.487 -0.027 0.000 1.194 140 N HN 0.382 nan 8.380 nan 0.000 0.491 141 V N 1.875 121.718 119.914 -0.118 0.000 2.432 141 V HA 0.117 4.239 4.120 0.004 0.000 0.275 141 V C 0.185 176.244 176.094 -0.059 0.000 1.043 141 V CA -0.359 61.899 62.300 -0.069 0.000 0.925 141 V CB 1.125 32.886 31.823 -0.103 0.000 0.985 141 V HN 0.661 nan 8.190 nan 0.000 0.466 142 Q N 4.785 124.566 119.800 -0.031 0.000 2.274 142 Q HA 0.423 4.765 4.340 0.004 0.000 0.256 142 Q C -1.239 174.713 176.000 -0.080 0.000 0.927 142 Q CA -0.595 55.189 55.803 -0.032 0.000 0.939 142 Q CB 1.089 29.829 28.738 0.004 0.000 1.201 142 Q HN 0.556 nan 8.270 nan 0.000 0.426 143 I N 3.714 124.223 120.570 -0.102 0.000 2.404 143 I HA 0.182 4.355 4.170 0.004 0.000 0.293 143 I C -0.112 175.960 176.117 -0.074 0.000 0.992 143 I CA -0.864 60.329 61.300 -0.177 0.000 1.149 143 I CB 1.297 39.116 38.000 -0.300 0.000 1.315 143 I HN 0.677 nan 8.210 nan 0.000 0.446 144 N N 4.131 122.794 118.700 -0.063 0.000 2.415 144 N HA 0.045 4.788 4.740 0.004 0.000 0.250 144 N C 0.791 176.323 175.510 0.036 0.000 1.127 144 N CA -0.039 53.010 53.050 -0.002 0.000 0.945 144 N CB 0.551 39.045 38.487 0.011 0.000 1.196 144 N HN 0.668 nan 8.380 nan 0.000 0.499 145 T N -0.651 113.926 114.554 0.039 0.000 3.144 145 T HA -0.012 4.341 4.350 0.004 0.000 0.249 145 T C 1.508 176.220 174.700 0.020 0.000 1.089 145 T CA 0.374 62.525 62.100 0.085 0.000 0.989 145 T CB -0.338 68.584 68.868 0.090 0.000 0.992 145 T HN 0.375 nan 8.240 nan 0.000 0.540 146 S N 0.473 116.167 115.700 -0.010 0.000 2.446 146 S HA 0.059 4.532 4.470 0.004 0.000 0.225 146 S C 1.459 176.047 174.600 -0.020 0.000 1.016 146 S CA 1.190 59.355 58.200 -0.057 0.000 0.943 146 S CB -1.264 61.907 63.200 -0.049 0.000 0.786 146 S HN 1.383 nan 8.310 nan 0.000 0.508 147 H N -0.743 118.338 119.070 0.019 0.000 2.936 147 H HA -0.119 4.440 4.556 0.004 0.000 0.276 147 H C 0.367 175.708 175.328 0.022 0.000 1.216 147 H CA 1.500 57.563 56.048 0.026 0.000 1.132 147 H CB -2.779 26.990 29.762 0.012 0.000 1.303 147 H HN 0.804 nan 8.280 nan 0.000 0.370 148 E N -0.723 119.493 120.200 0.027 0.000 4.266 148 E HA 0.600 4.952 4.350 0.004 0.000 0.262 148 E C 0.530 177.154 176.600 0.040 0.000 0.941 148 E CA 0.187 56.606 56.400 0.033 0.000 1.317 148 E CB 0.999 30.724 29.700 0.041 0.000 2.138 148 E HN 1.012 nan 8.360 nan 0.000 0.463 149 D N 0.890 121.319 120.400 0.048 0.000 2.763 149 D HA 0.375 5.018 4.640 0.004 0.000 0.235 149 D C -1.036 175.300 176.300 0.060 0.000 1.334 149 D CA -0.602 53.426 54.000 0.047 0.000 0.950 149 D CB 1.605 42.429 40.800 0.040 0.000 1.433 149 D HN 0.011 nan 8.370 nan 0.000 0.580 150 Q N 0.239 120.075 119.800 0.060 0.000 2.399 150 Q HA 0.434 4.777 4.340 0.004 0.000 0.276 150 Q C 0.896 176.933 176.000 0.061 0.000 1.098 150 Q CA -0.733 55.117 55.803 0.079 0.000 0.827 150 Q CB 2.178 30.977 28.738 0.101 0.000 1.386 150 Q HN 0.564 nan 8.270 nan 0.000 0.443 151 K N 0.060 120.499 120.400 0.065 0.000 2.209 151 K HA -0.044 4.278 4.320 0.004 0.000 0.204 151 K C 0.657 177.285 176.600 0.046 0.000 1.048 151 K CA 1.058 57.376 56.287 0.051 0.000 0.940 151 K CB 0.167 32.697 32.500 0.050 0.000 0.729 151 K HN 0.625 nan 8.250 nan 0.000 0.451 152 S N -1.036 114.696 115.700 0.053 0.000 2.595 152 S HA 0.720 5.193 4.470 0.004 0.000 0.281 152 S C -0.227 174.392 174.600 0.032 0.000 1.117 152 S CA -0.453 57.773 58.200 0.043 0.000 0.873 152 S CB 2.182 65.410 63.200 0.048 0.000 1.108 152 S HN 0.341 nan 8.310 nan 0.000 0.477 153 G N 0.438 109.246 108.800 0.014 0.000 2.895 153 G HA2 0.019 3.981 3.960 0.004 0.000 0.686 153 G HA3 0.019 3.981 3.960 0.004 0.000 0.686 153 G C -1.041 173.836 174.900 -0.038 0.000 1.108 153 G CA -0.707 44.384 45.100 -0.014 0.000 0.761 153 G HN 0.936 nan 8.290 nan 0.000 0.611 154 L N 1.346 122.516 121.223 -0.089 0.000 2.418 154 L HA 0.505 4.848 4.340 0.004 0.000 0.265 154 L C 1.399 178.178 176.870 -0.153 0.000 1.143 154 L CA -0.150 54.617 54.840 -0.122 0.000 0.809 154 L CB 1.099 43.049 42.059 -0.181 0.000 1.124 154 L HN 0.879 nan 8.230 nan 0.000 0.456 155 N N -1.037 117.602 118.700 -0.102 0.000 2.104 155 N HA -0.015 4.728 4.740 0.004 0.000 0.227 155 N C -0.102 175.426 175.510 0.030 0.000 1.321 155 N CA -0.299 52.734 53.050 -0.029 0.000 0.877 155 N CB 0.055 38.567 38.487 0.042 0.000 1.117 155 N HN 0.457 nan 8.380 nan 0.000 0.486 156 N N 1.481 120.166 118.700 -0.026 0.000 2.434 156 N HA 0.019 4.762 4.740 0.004 0.000 0.272 156 N C 0.388 175.879 175.510 -0.032 0.000 1.040 156 N CA 0.065 53.122 53.050 0.011 0.000 0.956 156 N CB 1.650 40.133 38.487 -0.007 0.000 1.108 156 N HN 0.297 nan 8.380 nan 0.000 0.481 157 E N 3.855 124.078 120.200 0.039 0.000 2.058 157 E HA -0.222 4.130 4.350 0.004 0.000 0.194 157 E C 1.557 177.920 176.600 -0.395 0.000 0.997 157 E CA 1.514 57.835 56.400 -0.132 0.000 0.801 157 E CB -0.036 29.571 29.700 -0.156 0.000 0.746 157 E HN 0.754 nan 8.360 nan 0.000 0.450 158 A N 1.198 123.911 122.820 -0.179 0.000 1.883 158 A HA -0.285 4.037 4.320 0.004 0.000 0.217 158 A C 2.112 179.717 177.584 0.034 0.000 1.186 158 A CA 1.936 53.951 52.037 -0.036 0.000 0.624 158 A CB -0.741 18.270 19.000 0.019 0.000 0.822 158 A HN 0.498 nan 8.150 nan 0.000 0.444 159 E N -0.411 119.788 120.200 -0.001 0.000 2.106 159 E HA -0.143 4.210 4.350 0.004 0.000 0.192 159 E C 1.872 178.487 176.600 0.026 0.000 0.984 159 E CA 1.043 57.454 56.400 0.019 0.000 0.806 159 E CB -0.217 29.478 29.700 -0.009 0.000 0.750 159 E HN 0.673 nan 8.360 nan 0.000 0.458 160 I N 0.290 120.833 120.570 -0.045 0.000 2.226 160 I HA -0.277 3.896 4.170 0.004 0.000 0.245 160 I C 2.094 178.343 176.117 0.220 0.000 1.100 160 I CA 1.189 62.476 61.300 -0.022 0.000 1.374 160 I CB -0.310 37.548 38.000 -0.236 0.000 1.057 160 I HN 0.197 nan 8.210 nan 0.000 0.413 161 F N 0.841 120.879 119.950 0.145 0.000 2.171 161 F HA -0.195 4.334 4.527 0.004 0.000 0.300 161 F C 2.575 178.501 175.800 0.210 0.000 1.090 161 F CA 0.660 58.828 58.000 0.280 0.000 1.293 161 F CB -0.210 39.028 39.000 0.397 0.000 1.013 161 F HN 0.132 nan 8.300 nan 0.000 0.486 162 E N 0.184 120.589 120.200 0.341 0.000 2.077 162 E HA -0.181 4.172 4.350 0.004 0.000 0.193 162 E C 2.236 178.952 176.600 0.193 0.000 0.989 162 E CA 1.260 57.799 56.400 0.232 0.000 0.800 162 E CB -0.167 29.625 29.700 0.153 0.000 0.746 162 E HN 0.201 nan 8.360 nan 0.000 0.452 163 V N 1.797 121.812 119.914 0.169 0.000 2.295 163 V HA -0.256 3.866 4.120 0.004 0.000 0.246 163 V C 2.294 178.551 176.094 0.272 0.000 1.049 163 V CA 1.222 63.648 62.300 0.211 0.000 1.024 163 V CB -0.381 31.553 31.823 0.184 0.000 0.648 163 V HN 0.279 nan 8.190 nan 0.000 0.447 164 I N 0.685 121.301 120.570 0.076 0.000 2.163 164 I HA -0.266 3.906 4.170 0.004 0.000 0.243 164 I C 2.403 178.412 176.117 -0.180 0.000 1.085 164 I CA 2.348 63.547 61.300 -0.169 0.000 1.347 164 I CB -1.337 36.232 38.000 -0.718 0.000 1.044 164 I HN 0.474 nan 8.210 nan 0.000 0.408 165 D N 0.692 121.017 120.400 -0.125 0.000 2.116 165 D HA -0.305 4.337 4.640 0.004 0.000 0.193 165 D C 2.232 178.597 176.300 0.109 0.000 0.998 165 D CA 1.402 55.458 54.000 0.093 0.000 0.836 165 D CB -0.191 40.767 40.800 0.262 0.000 0.951 165 D HN 0.248 nan 8.370 nan 0.000 0.449 166 F N -0.153 119.809 119.950 0.019 0.000 2.075 166 F HA -0.117 4.413 4.527 0.004 0.000 0.297 166 F C 1.815 177.573 175.800 -0.069 0.000 1.113 166 F CA 1.358 59.331 58.000 -0.045 0.000 1.218 166 F CB -0.719 38.217 39.000 -0.107 0.000 0.984 166 F HN -0.018 nan 8.300 nan 0.000 0.472 167 F N 0.643 120.451 119.950 -0.235 0.000 2.154 167 F HA -0.227 4.303 4.527 0.004 0.000 0.301 167 F C 2.024 177.643 175.800 -0.302 0.000 1.087 167 F CA 1.483 59.295 58.000 -0.313 0.000 1.274 167 F CB -0.510 38.408 39.000 -0.136 0.000 1.009 167 F HN -0.036 nan 8.300 nan 0.000 0.485 168 L N -0.529 120.673 121.223 -0.034 0.000 2.599 168 L HA 0.026 4.368 4.340 0.004 0.000 0.230 168 L C 1.230 178.048 176.870 -0.086 0.000 1.141 168 L CA -0.161 54.651 54.840 -0.047 0.000 0.877 168 L CB -0.893 41.164 42.059 -0.003 0.000 1.009 168 L HN 0.061 nan 8.230 nan 0.000 0.447 169 S N -1.093 114.505 115.700 -0.169 0.000 2.614 169 S HA 0.091 4.564 4.470 0.004 0.000 0.265 169 S C 0.918 175.419 174.600 -0.166 0.000 1.303 169 S CA -0.615 57.502 58.200 -0.139 0.000 1.000 169 S CB 1.297 64.422 63.200 -0.125 0.000 0.935 169 S HN 0.192 nan 8.310 nan 0.000 0.551 170 E N 0.258 120.399 120.200 -0.099 0.000 2.274 170 E HA -0.133 4.219 4.350 0.004 0.000 0.194 170 E C 1.735 178.272 176.600 -0.105 0.000 0.996 170 E CA 0.756 57.102 56.400 -0.089 0.000 0.840 170 E CB -0.057 29.613 29.700 -0.050 0.000 0.772 170 E HN 0.874 nan 8.360 nan 0.000 0.491 171 E N 0.345 120.483 120.200 -0.104 0.000 2.268 171 E HA -0.141 4.212 4.350 0.004 0.000 0.195 171 E C 0.293 176.811 176.600 -0.136 0.000 0.995 171 E CA 0.317 56.677 56.400 -0.067 0.000 0.836 171 E CB 0.145 29.854 29.700 0.015 0.000 0.763 171 E HN 0.099 nan 8.360 nan 0.000 0.491 172 C N 1.758 120.845 119.300 -0.355 0.000 2.145 172 C HA 0.282 4.744 4.460 0.004 0.000 0.374 172 C C 1.125 175.962 174.990 -0.255 0.000 1.035 172 C CA -0.463 58.270 59.018 -0.475 0.000 1.431 172 C CB -0.860 26.211 27.740 -1.115 0.000 1.789 172 C HN 0.310 nan 8.230 nan 0.000 0.483 173 K N 1.976 122.270 120.400 -0.177 0.000 2.335 173 K HA 0.186 4.508 4.320 0.004 0.000 0.195 173 K C 0.485 176.786 176.600 -0.498 0.000 1.058 173 K CA 0.785 56.859 56.287 -0.356 0.000 0.988 173 K CB 0.161 32.364 32.500 -0.495 0.000 0.880 173 K HN 0.780 nan 8.250 nan 0.000 0.513 174 Y N 0.511 120.794 120.300 -0.027 0.000 2.481 174 Y HA 0.300 4.852 4.550 0.004 0.000 0.247 174 Y C 0.293 176.202 175.900 0.015 0.000 1.151 174 Y CA -0.713 57.385 58.100 -0.003 0.000 1.238 174 Y CB 0.578 39.039 38.460 0.002 0.000 1.179 174 Y HN -0.011 nan 8.280 nan 0.000 0.524 175 I N -2.409 118.227 120.570 0.110 0.000 2.969 175 I HA 0.648 4.820 4.170 0.004 0.000 0.307 175 I C -1.131 175.076 176.117 0.149 0.000 1.149 175 I CA -1.332 60.051 61.300 0.139 0.000 1.008 175 I CB 2.801 40.922 38.000 0.201 0.000 1.232 175 I HN -0.251 nan 8.210 nan 0.000 0.435 176 K N 3.949 124.452 120.400 0.172 0.000 2.482 176 K HA 0.480 4.803 4.320 0.004 0.000 0.251 176 K C -1.616 174.990 176.600 0.011 0.000 0.936 176 K CA -0.798 55.553 56.287 0.107 0.000 0.791 176 K CB 2.351 34.846 32.500 -0.009 0.000 1.213 176 K HN 0.728 nan 8.250 nan 0.000 0.428 177 L N 4.685 125.852 121.223 -0.094 0.000 2.500 177 L HA 0.138 4.480 4.340 0.004 0.000 0.272 177 L C 0.625 177.333 176.870 -0.270 0.000 1.149 177 L CA 0.776 55.326 54.840 -0.484 0.000 0.897 177 L CB 0.208 41.959 42.059 -0.513 0.000 1.178 177 L HN 0.867 nan 8.230 nan 0.000 0.473 178 N N 2.809 121.352 118.700 -0.262 0.000 2.545 178 N HA 0.192 4.934 4.740 0.004 0.000 0.190 178 N C 0.436 175.869 175.510 -0.128 0.000 1.043 178 N CA 0.751 53.709 53.050 -0.153 0.000 0.879 178 N CB 0.845 39.260 38.487 -0.121 0.000 1.210 178 N HN 0.709 nan 8.380 nan 0.000 0.437 179 G N 0.369 109.075 108.800 -0.156 0.000 2.341 179 G HA2 0.393 4.355 3.960 0.004 0.000 0.299 179 G HA3 0.393 4.355 3.960 0.004 0.000 0.299 179 G C -1.786 173.056 174.900 -0.096 0.000 1.274 179 G CA -0.644 44.400 45.100 -0.092 0.000 0.853 179 G HN 0.051 nan 8.290 nan 0.000 0.493 183 I N 1.680 122.305 120.570 0.091 0.000 3.578 183 I HA 0.586 4.759 4.170 0.004 0.000 0.295 183 I C 1.322 177.409 176.117 -0.050 0.000 1.280 183 I CA 0.563 61.946 61.300 0.140 0.000 1.347 183 I CB -0.629 37.530 38.000 0.266 0.000 1.051 183 I HN 1.022 nan 8.210 nan 0.000 0.460 184 G N 2.129 110.845 108.800 -0.139 0.000 2.512 184 G HA2 -0.196 3.767 3.960 0.004 0.000 0.254 184 G HA3 -0.196 3.767 3.960 0.004 0.000 0.254 184 G C -0.092 174.325 174.900 -0.805 0.000 1.199 184 G CA 0.467 45.350 45.100 -0.362 0.000 0.941 184 G HN 1.262 nan 8.290 nan 0.000 0.569 185 S N -1.847 113.119 115.700 -1.223 0.000 2.636 185 S HA 0.728 5.200 4.470 0.004 0.000 0.266 185 S C -1.182 172.726 174.600 -1.154 0.000 1.147 185 S CA 0.052 57.265 58.200 -1.645 0.000 0.815 185 S CB 1.024 63.799 63.200 -0.709 0.000 1.119 185 S HN 1.820 nan 8.310 nan 0.000 0.470 197 R N 2.018 122.407 120.500 -0.184 0.000 2.115 197 R HA 0.003 4.345 4.340 0.004 0.000 0.226 197 R C 0.221 176.448 176.300 -0.122 0.000 1.100 197 R CA 1.025 57.054 56.100 -0.118 0.000 0.980 197 R CB -0.164 30.078 30.300 -0.098 0.000 0.875 197 R HN 0.543 nan 8.270 nan 0.000 0.445 198 D N 0.899 121.155 120.400 -0.240 0.000 2.123 198 D HA -0.145 4.498 4.640 0.004 0.000 0.196 198 D C 1.891 178.203 176.300 0.020 0.000 0.992 198 D CA 1.490 55.384 54.000 -0.177 0.000 0.833 198 D CB -0.193 40.408 40.800 -0.332 0.000 0.954 198 D HN 0.321 nan 8.370 nan 0.000 0.455 199 F N 1.482 121.423 119.950 -0.016 0.000 2.163 199 F HA -0.068 4.461 4.527 0.003 0.000 0.297 199 F C 2.776 178.587 175.800 0.018 0.000 1.094 199 F CA 0.229 58.232 58.000 0.005 0.000 1.290 199 F CB -0.201 38.798 39.000 -0.001 0.000 1.017 199 F HN -0.092 nan 8.300 nan 0.000 0.483 200 A N 0.434 123.353 122.820 0.165 0.000 1.908 200 A HA -0.271 4.051 4.320 0.004 0.000 0.218 200 A C 2.217 179.845 177.584 0.073 0.000 1.181 200 A CA 2.468 54.557 52.037 0.088 0.000 0.627 200 A CB -1.394 17.625 19.000 0.031 0.000 0.818 200 A HN 0.423 nan 8.150 nan 0.000 0.445 201 T N -2.176 112.423 114.554 0.076 0.000 2.904 201 T HA -0.063 4.289 4.350 0.004 0.000 0.267 201 T C 1.746 176.576 174.700 0.216 0.000 1.059 201 T CA 1.454 63.601 62.100 0.078 0.000 1.137 201 T CB -0.327 68.582 68.868 0.069 0.000 0.879 201 T HN 0.164 nan 8.240 nan 0.000 0.467 202 L N 1.075 122.455 121.223 0.262 0.000 2.093 202 L HA 0.159 4.501 4.340 0.004 0.000 0.208 202 L C 2.683 179.694 176.870 0.235 0.000 1.085 202 L CA 1.176 56.199 54.840 0.306 0.000 0.755 202 L CB -0.603 41.590 42.059 0.224 0.000 0.904 202 L HN 0.163 nan 8.230 nan 0.000 0.435 203 V N -0.381 119.627 119.914 0.158 0.000 2.332 203 V HA -0.305 3.818 4.120 0.004 0.000 0.248 203 V C 2.610 178.760 176.094 0.093 0.000 1.055 203 V CA 1.925 64.291 62.300 0.109 0.000 1.038 203 V CB -0.554 31.316 31.823 0.079 0.000 0.651 203 V HN 0.515 nan 8.190 nan 0.000 0.450 204 E N -0.685 119.545 120.200 0.050 0.000 2.072 204 E HA -0.223 4.130 4.350 0.004 0.000 0.191 204 E C 1.908 178.498 176.600 -0.017 0.000 0.985 204 E CA 1.707 58.087 56.400 -0.034 0.000 0.801 204 E CB -0.397 29.218 29.700 -0.142 0.000 0.750 204 E HN 0.665 nan 8.360 nan 0.000 0.452 205 W N 1.301 122.640 121.300 0.066 0.000 2.338 205 W HA -0.163 4.499 4.660 0.004 0.000 0.304 205 W C 2.478 179.060 176.519 0.104 0.000 1.212 205 W CA 1.580 58.980 57.345 0.090 0.000 1.264 205 W CB -0.239 29.265 29.460 0.074 0.000 1.142 205 W HN 0.099 nan 8.180 nan 0.000 0.512 206 K N 1.324 121.910 120.400 0.310 0.000 2.063 206 K HA -0.275 4.048 4.320 0.004 0.000 0.208 206 K C 2.062 178.761 176.600 0.164 0.000 1.048 206 K CA 1.900 58.307 56.287 0.200 0.000 0.928 206 K CB -0.387 32.190 32.500 0.128 0.000 0.713 206 K HN 0.032 nan 8.250 nan 0.000 0.442 207 K N 0.853 121.329 120.400 0.127 0.000 2.032 207 K HA -0.180 4.142 4.320 0.004 0.000 0.209 207 K C 1.951 178.617 176.600 0.111 0.000 1.048 207 K CA 1.890 58.230 56.287 0.088 0.000 0.927 207 K CB 0.030 32.558 32.500 0.047 0.000 0.712 207 K HN 0.124 nan 8.250 nan 0.000 0.441 208 K N 0.305 120.792 120.400 0.145 0.000 2.057 208 K HA -0.120 4.202 4.320 0.004 0.000 0.207 208 K C 2.150 178.909 176.600 0.265 0.000 1.049 208 K CA 1.653 58.060 56.287 0.200 0.000 0.931 208 K CB -0.144 32.505 32.500 0.249 0.000 0.714 208 K HN 0.211 nan 8.250 nan 0.000 0.440 209 I N 1.246 122.029 120.570 0.355 0.000 2.286 209 I HA -0.231 3.941 4.170 0.004 0.000 0.245 209 I C 1.650 177.935 176.117 0.280 0.000 1.104 209 I CA 1.083 62.618 61.300 0.391 0.000 1.397 209 I CB -0.258 37.962 38.000 0.366 0.000 1.072 209 I HN 0.092 nan 8.210 nan 0.000 0.417 210 D N 1.205 121.712 120.400 0.180 0.000 2.149 210 D HA -0.162 4.480 4.640 0.004 0.000 0.198 210 D C 2.223 178.571 176.300 0.080 0.000 0.990 210 D CA 1.587 55.658 54.000 0.119 0.000 0.839 210 D CB -0.135 40.715 40.800 0.082 0.000 0.948 210 D HN 0.347 nan 8.370 nan 0.000 0.460 211 A N 0.587 123.442 122.820 0.058 0.000 1.873 211 A HA -0.171 4.152 4.320 0.004 0.000 0.215 211 A C 2.088 179.633 177.584 -0.065 0.000 1.186 211 A CA 1.761 53.801 52.037 0.006 0.000 0.616 211 A CB -0.406 18.600 19.000 0.010 0.000 0.823 211 A HN 0.185 nan 8.150 nan 0.000 0.442 212 K N -1.683 118.637 120.400 -0.133 0.000 2.025 212 K HA -0.051 4.271 4.320 0.004 0.000 0.207 212 K C 0.996 177.313 176.600 -0.471 0.000 1.049 212 K CA 1.671 57.704 56.287 -0.425 0.000 0.933 212 K CB -0.212 31.768 32.500 -0.866 0.000 0.714 212 K HN 0.411 nan 8.250 nan 0.000 0.438 213 F N -0.923 118.955 119.950 -0.121 0.000 2.678 213 F HA 0.314 4.843 4.527 0.004 0.000 0.305 213 F C 1.186 176.955 175.800 -0.052 0.000 1.090 213 F CA 0.277 58.223 58.000 -0.091 0.000 1.272 213 F CB 1.463 40.411 39.000 -0.087 0.000 1.060 213 F HN 0.303 nan 8.300 nan 0.000 0.576 214 G N 1.013 109.874 108.800 0.101 0.000 2.157 214 G HA2 -0.287 3.675 3.960 0.004 0.000 0.248 214 G HA3 -0.287 3.675 3.960 0.004 0.000 0.248 214 G C 0.380 175.319 174.900 0.064 0.000 0.979 214 G CA 0.319 45.456 45.100 0.062 0.000 0.650 214 G HN 0.427 nan 8.290 nan 0.000 0.529 215 T N -1.095 113.510 114.554 0.085 0.000 2.816 215 T HA 0.625 4.978 4.350 0.004 0.000 0.282 215 T C 0.572 175.291 174.700 0.032 0.000 0.993 215 T CA 0.468 62.595 62.100 0.044 0.000 0.994 215 T CB 1.800 70.683 68.868 0.025 0.000 1.025 215 T HN 1.451 nan 8.240 nan 0.000 0.529 216 S N 0.931 116.639 115.700 0.012 0.000 2.259 216 S HA 0.429 4.901 4.470 0.004 0.000 0.181 216 S C -0.186 174.416 174.600 0.004 0.000 1.589 216 S CA -0.982 57.227 58.200 0.015 0.000 1.234 216 S CB -0.566 62.642 63.200 0.012 0.000 1.119 216 S HN 0.657 nan 8.310 nan 0.000 0.458 217 L N 2.381 123.608 121.223 0.008 0.000 2.456 217 L HA 0.306 4.649 4.340 0.004 0.000 0.272 217 L C 0.659 177.527 176.870 -0.002 0.000 1.189 217 L CA -0.093 54.740 54.840 -0.010 0.000 0.846 217 L CB 0.449 42.508 42.059 -0.001 0.000 1.111 217 L HN 0.476 nan 8.230 nan 0.000 0.475 218 K N 3.382 123.774 120.400 -0.014 0.000 2.143 218 K HA 0.520 4.843 4.320 0.004 0.000 0.272 218 K C -0.847 175.751 176.600 -0.003 0.000 1.001 218 K CA -0.531 55.753 56.287 -0.005 0.000 0.915 218 K CB 1.268 33.767 32.500 -0.002 0.000 1.047 218 K HN 0.399 nan 8.250 nan 0.000 0.458 219 L N 1.473 122.695 121.223 -0.002 0.000 2.307 219 L HA 0.330 4.673 4.340 0.004 0.000 0.282 219 L C 0.360 177.218 176.870 -0.020 0.000 1.051 219 L CA -0.354 54.482 54.840 -0.007 0.000 0.804 219 L CB 1.624 43.675 42.059 -0.013 0.000 1.197 219 L HN 0.620 nan 8.230 nan 0.000 0.431 225 A N 1.708 124.682 122.820 0.257 0.000 2.066 225 A HA 0.048 4.370 4.320 0.004 0.000 0.218 225 A C 1.064 178.753 177.584 0.174 0.000 1.157 225 A CA 1.969 54.126 52.037 0.200 0.000 0.670 225 A CB -0.293 18.813 19.000 0.176 0.000 0.804 225 A HN 0.608 nan 8.150 nan 0.000 0.453 226 D N -2.439 118.103 120.400 0.236 0.000 2.602 226 D HA 0.037 4.679 4.640 0.004 0.000 0.265 226 D C 0.779 177.213 176.300 0.223 0.000 1.454 226 D CA -0.083 54.039 54.000 0.203 0.000 0.795 226 D CB -1.347 39.599 40.800 0.244 0.000 1.140 226 D HN 0.426 nan 8.370 nan 0.000 0.486 227 F N 1.154 121.168 119.950 0.108 0.000 2.216 227 F HA 0.140 4.668 4.527 0.002 0.000 0.300 227 F C 1.947 177.754 175.800 0.012 0.000 1.085 227 F CA 0.449 58.465 58.000 0.027 0.000 1.326 227 F CB -0.323 38.677 39.000 -0.000 0.000 1.027 227 F HN -0.196 nan 8.300 nan 0.000 0.497 228 R N 0.927 121.019 120.500 -0.679 0.000 2.081 228 R HA -0.114 4.229 4.340 0.004 0.000 0.235 228 R C 2.137 178.352 176.300 -0.143 0.000 1.131 228 R CA 1.890 57.714 56.100 -0.459 0.000 0.960 228 R CB -0.584 29.419 30.300 -0.494 0.000 0.856 228 R HN 0.459 nan 8.270 nan 0.000 0.436 229 E N 0.595 120.774 120.200 -0.036 0.000 2.077 229 E HA -0.179 4.174 4.350 0.004 0.000 0.193 229 E C 2.088 178.762 176.600 0.123 0.000 0.989 229 E CA 1.121 57.584 56.400 0.104 0.000 0.800 229 E CB -0.124 29.712 29.700 0.228 0.000 0.746 229 E HN 0.371 nan 8.360 nan 0.000 0.452 230 A N 1.288 124.104 122.820 -0.006 0.000 1.883 230 A HA -0.203 4.120 4.320 0.004 0.000 0.217 230 A C 2.193 179.663 177.584 -0.189 0.000 1.186 230 A CA 1.245 53.025 52.037 -0.428 0.000 0.624 230 A CB -0.652 17.955 19.000 -0.655 0.000 0.822 230 A HN 0.151 nan 8.150 nan 0.000 0.444 231 I N -1.002 119.521 120.570 -0.079 0.000 2.226 231 I HA -0.277 3.896 4.170 0.004 0.000 0.245 231 I C 2.736 178.837 176.117 -0.028 0.000 1.100 231 I CA 1.484 62.763 61.300 -0.036 0.000 1.374 231 I CB -0.315 37.691 38.000 0.010 0.000 1.057 231 I HN 0.279 nan 8.210 nan 0.000 0.413 232 R N 0.401 120.890 120.500 -0.019 0.000 2.152 232 R HA -0.139 4.204 4.340 0.004 0.000 0.232 232 R C 1.553 177.859 176.300 0.011 0.000 1.117 232 R CA 0.973 57.071 56.100 -0.003 0.000 0.981 232 R CB -0.148 30.154 30.300 0.003 0.000 0.870 232 R HN 0.484 nan 8.270 nan 0.000 0.451 233 Q N -0.643 119.169 119.800 0.019 0.000 2.222 233 Q HA 0.171 4.514 4.340 0.004 0.000 0.206 233 Q C 0.162 176.164 176.000 0.004 0.000 0.877 233 Q CA 0.294 56.118 55.803 0.034 0.000 0.958 233 Q CB 1.408 30.212 28.738 0.110 0.000 1.075 233 Q HN 0.498 nan 8.270 nan 0.000 0.483 234 G N 0.930 109.719 108.800 -0.019 0.000 2.130 234 G HA2 -0.242 3.721 3.960 0.004 0.000 0.216 234 G HA3 -0.242 3.721 3.960 0.004 0.000 0.216 234 G C 0.218 175.094 174.900 -0.039 0.000 0.999 234 G CA 0.181 45.270 45.100 -0.018 0.000 0.686 234 G HN 0.322 nan 8.290 nan 0.000 0.515 235 T N -0.310 114.195 114.554 -0.081 0.000 2.855 235 T HA 0.520 4.873 4.350 0.004 0.000 0.314 235 T C 1.669 176.339 174.700 -0.050 0.000 1.077 235 T CA 1.058 63.100 62.100 -0.095 0.000 1.095 235 T CB 0.799 69.568 68.868 -0.165 0.000 0.987 235 T HN 1.280 nan 8.240 nan 0.000 0.546 236 A N 2.740 125.539 122.820 -0.035 0.000 2.220 236 A HA 0.346 4.668 4.320 0.004 0.000 0.211 236 A C 0.668 178.243 177.584 -0.014 0.000 1.176 236 A CA 0.168 52.196 52.037 -0.016 0.000 0.834 236 A CB 0.056 19.055 19.000 -0.002 0.000 0.868 236 A HN 0.819 nan 8.150 nan 0.000 0.488 237 E N 0.014 120.198 120.200 -0.027 0.000 2.321 237 E HA 0.470 4.822 4.350 0.004 0.000 0.281 237 E C -1.355 175.219 176.600 -0.044 0.000 0.910 237 E CA -0.647 55.738 56.400 -0.024 0.000 0.770 237 E CB 2.157 31.860 29.700 0.006 0.000 1.225 237 E HN 0.219 nan 8.360 nan 0.000 0.417 238 V N 1.341 121.225 119.914 -0.050 0.000 2.881 238 V HA 0.717 4.840 4.120 0.004 0.000 0.316 238 V C -0.456 175.603 176.094 -0.059 0.000 1.070 238 V CA -0.969 61.306 62.300 -0.043 0.000 0.976 238 V CB 1.750 33.561 31.823 -0.021 0.000 1.038 238 V HN 0.691 nan 8.190 nan 0.000 0.446 239 R N 3.062 123.546 120.500 -0.027 0.000 2.352 239 R HA 0.645 4.987 4.340 0.004 0.000 0.304 239 R C -1.254 175.046 176.300 0.000 0.000 1.104 239 R CA -0.347 55.743 56.100 -0.017 0.000 0.991 239 R CB 1.409 31.719 30.300 0.017 0.000 1.140 239 R HN 0.733 nan 8.270 nan 0.000 0.540 240 I N 1.388 121.941 120.570 -0.029 0.000 2.378 240 I HA 0.314 4.486 4.170 0.004 0.000 0.291 240 I C 0.808 176.980 176.117 0.091 0.000 0.992 240 I CA -0.309 60.975 61.300 -0.026 0.000 1.154 240 I CB 2.097 39.978 38.000 -0.198 0.000 1.315 240 I HN 0.696 nan 8.210 nan 0.000 0.448 241 G N 2.752 111.640 108.800 0.147 0.000 2.598 241 G HA2 -0.020 3.942 3.960 0.004 0.000 0.225 241 G HA3 -0.020 3.942 3.960 0.004 0.000 0.225 241 G C 1.107 176.182 174.900 0.290 0.000 1.631 241 G CA 0.453 45.717 45.100 0.274 0.000 0.821 241 G HN 0.463 nan 8.290 nan 0.000 0.610 242 T N 1.622 116.287 114.554 0.184 0.000 2.699 242 T HA -0.120 4.233 4.350 0.004 0.000 0.268 242 T C 1.900 176.675 174.700 0.125 0.000 1.036 242 T CA 1.852 64.046 62.100 0.157 0.000 1.147 242 T CB -0.347 68.590 68.868 0.115 0.000 0.862 242 T HN 0.132 nan 8.240 nan 0.000 0.446 243 D N 0.331 120.780 120.400 0.082 0.000 2.218 243 D HA 0.044 4.686 4.640 0.004 0.000 0.204 243 D C 1.914 178.208 176.300 -0.010 0.000 0.976 243 D CA 0.593 54.615 54.000 0.036 0.000 0.853 243 D CB -0.173 40.630 40.800 0.004 0.000 0.939 243 D HN 0.396 nan 8.370 nan 0.000 0.481 244 I N -1.032 119.523 120.570 -0.025 0.000 2.364 244 I HA -0.112 4.061 4.170 0.004 0.000 0.241 244 I C 1.452 177.456 176.117 -0.188 0.000 1.082 244 I CA 0.529 61.732 61.300 -0.162 0.000 1.401 244 I CB 0.029 37.859 38.000 -0.283 0.000 1.126 244 I HN -0.128 nan 8.210 nan 0.000 0.429 245 F N 1.168 121.147 119.950 0.050 0.000 2.743 245 F HA 0.262 4.791 4.527 0.004 0.000 0.297 245 F C 1.616 177.435 175.800 0.033 0.000 1.131 245 F CA 0.440 58.466 58.000 0.044 0.000 1.426 245 F CB -0.612 38.419 39.000 0.052 0.000 1.116 245 F HN 0.141 nan 8.300 nan 0.000 0.583 246 G N 0.000 108.915 108.800 0.192 0.000 5.446 246 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 246 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 246 G CA 0.000 45.169 45.100 0.116 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925