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 2c37_1_X DATA FIRST_RESID 8 DATA SEQUENCE ERPKLILDDG KRTDGRKPDE LRSIKIELGV LKNADGSAIF EMGNTKAIAA DATA SEQUENCE VYGPKEMHPR HLSLPDRAVL RVRYHMTPFS TDERKNPAPS RREIELSKVI DATA SEQUENCE REALESAVLV ELFPRTAIDV FTEILQADAG SRLVSLMAAS LALADAGIPM DATA SEQUENCE RDLIAGVAVG KADGVIILDL NETEDMWGEA DMPIAMMPSL NQVTLFQLNG DATA SEQUENCE SMTPDEFRQA FDLAVKGINI IYNLEREALK SKYVEFKEEG V 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.451 176.600 -0.249 0.000 1.382 8 E CA 0.000 56.368 56.400 -0.053 0.000 0.976 8 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 9 R N 2.347 122.683 120.500 -0.274 0.000 2.457 9 R HA 0.176 4.516 4.340 -0.000 0.000 0.335 9 R C -1.767 174.196 176.300 -0.562 0.000 1.003 9 R CA -0.711 55.049 56.100 -0.565 0.000 1.003 9 R CB -0.298 29.880 30.300 -0.205 0.000 0.950 9 R HN 0.212 nan 8.270 nan 0.000 0.428 10 P HA 0.129 nan 4.420 nan 0.000 0.277 10 P C -0.873 176.216 177.300 -0.350 0.000 1.240 10 P CA -0.418 62.365 63.100 -0.528 0.000 0.798 10 P CB 0.947 32.290 31.700 -0.595 0.000 0.979 11 K N 1.078 121.359 120.400 -0.199 0.000 2.258 11 K HA 0.194 4.514 4.320 -0.000 0.000 0.264 11 K C 0.490 177.043 176.600 -0.079 0.000 1.007 11 K CA -0.155 56.065 56.287 -0.111 0.000 0.941 11 K CB 0.228 32.683 32.500 -0.075 0.000 0.966 11 K HN 0.419 nan 8.250 nan 0.000 0.480 12 L N 2.739 123.944 121.223 -0.031 0.000 2.902 12 L HA 0.275 4.615 4.340 -0.000 0.000 0.254 12 L C -0.260 176.618 176.870 0.014 0.000 1.115 12 L CA -0.301 54.543 54.840 0.006 0.000 0.947 12 L CB 0.640 42.725 42.059 0.044 0.000 1.369 12 L HN 0.500 nan 8.230 nan 0.000 0.538 13 I N 1.465 122.039 120.570 0.007 0.000 2.389 13 I HA 0.317 4.487 4.170 -0.000 0.000 0.288 13 I C -0.001 176.115 176.117 -0.001 0.000 0.999 13 I CA -0.535 60.770 61.300 0.008 0.000 1.129 13 I CB 1.545 39.552 38.000 0.013 0.000 1.288 13 I HN -0.023 nan 8.210 nan 0.000 0.444 14 L N 4.542 125.765 121.223 -0.001 0.000 2.475 14 L HA 0.233 4.573 4.340 -0.000 0.000 0.253 14 L C 1.594 178.461 176.870 -0.005 0.000 1.198 14 L CA -0.488 54.349 54.840 -0.006 0.000 0.814 14 L CB 0.539 42.595 42.059 -0.006 0.000 1.134 14 L HN 0.505 nan 8.230 nan 0.000 0.478 15 D N 0.835 121.230 120.400 -0.007 0.000 2.220 15 D HA -0.204 4.436 4.640 -0.000 0.000 0.198 15 D C 1.144 177.442 176.300 -0.003 0.000 1.001 15 D CA 1.756 55.752 54.000 -0.006 0.000 0.875 15 D CB -0.038 40.757 40.800 -0.008 0.000 0.921 15 D HN 0.625 nan 8.370 nan 0.000 0.454 16 D N -1.401 118.998 120.400 -0.002 0.000 2.340 16 D HA 0.101 4.741 4.640 -0.000 0.000 0.220 16 D C 1.616 177.917 176.300 0.003 0.000 1.039 16 D CA 0.845 54.845 54.000 0.000 0.000 0.866 16 D CB 0.002 40.802 40.800 0.000 0.000 0.913 16 D HN 0.267 nan 8.370 nan 0.000 0.523 17 G N 0.142 108.944 108.800 0.003 0.000 2.241 17 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.244 17 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.244 17 G C 0.386 175.292 174.900 0.009 0.000 0.998 17 G CA 0.159 45.263 45.100 0.007 0.000 0.621 17 G HN 0.447 nan 8.290 nan 0.000 0.519 18 K N 0.649 121.054 120.400 0.008 0.000 2.180 18 K HA 0.522 4.842 4.320 -0.000 0.000 0.251 18 K C 1.035 177.642 176.600 0.012 0.000 1.014 18 K CA -0.332 55.961 56.287 0.010 0.000 0.913 18 K CB 0.508 33.013 32.500 0.008 0.000 1.008 18 K HN 0.275 nan 8.250 nan 0.000 0.490 19 R N -0.205 120.305 120.500 0.016 0.000 2.549 19 R HA 0.074 4.414 4.340 -0.000 0.000 0.259 19 R C 1.600 177.911 176.300 0.019 0.000 1.095 19 R CA -0.113 55.999 56.100 0.021 0.000 1.148 19 R CB 0.500 30.817 30.300 0.029 0.000 1.181 19 R HN 0.800 nan 8.270 nan 0.000 0.571 20 T N -2.018 112.550 114.554 0.023 0.000 2.849 20 T HA -0.163 4.187 4.350 -0.000 0.000 0.270 20 T C 0.988 175.701 174.700 0.021 0.000 1.066 20 T CA 1.639 63.751 62.100 0.020 0.000 1.130 20 T CB -0.298 68.587 68.868 0.028 0.000 0.864 20 T HN 0.705 nan 8.240 nan 0.000 0.481 21 D N 0.398 120.813 120.400 0.026 0.000 2.340 21 D HA 0.303 4.943 4.640 -0.000 0.000 0.217 21 D C 1.553 177.863 176.300 0.017 0.000 1.081 21 D CA 0.323 54.337 54.000 0.024 0.000 0.842 21 D CB -0.543 40.275 40.800 0.030 0.000 0.934 21 D HN 0.574 nan 8.370 nan 0.000 0.511 22 G N 0.310 109.119 108.800 0.015 0.000 2.175 22 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.244 22 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.244 22 G C 0.330 175.236 174.900 0.011 0.000 0.982 22 G CA -0.209 44.897 45.100 0.010 0.000 0.641 22 G HN 0.425 nan 8.290 nan 0.000 0.527 23 R N 0.585 121.095 120.500 0.017 0.000 2.582 23 R HA 0.475 4.814 4.340 -0.000 0.000 0.271 23 R C 0.720 177.032 176.300 0.021 0.000 1.078 23 R CA -0.176 55.936 56.100 0.020 0.000 1.127 23 R CB 0.603 30.921 30.300 0.030 0.000 1.038 23 R HN 0.242 nan 8.270 nan 0.000 0.500 24 K N 2.127 122.539 120.400 0.021 0.000 2.120 24 K HA 0.083 4.403 4.320 -0.000 0.000 0.245 24 K C -1.600 175.016 176.600 0.027 0.000 1.024 24 K CA -1.459 54.840 56.287 0.022 0.000 0.906 24 K CB 0.462 32.973 32.500 0.020 0.000 1.051 24 K HN 0.264 nan 8.250 nan 0.000 0.491 25 P HA -0.160 nan 4.420 nan 0.000 0.220 25 P C -0.033 177.285 177.300 0.031 0.000 1.148 25 P CA 1.259 64.376 63.100 0.028 0.000 0.803 25 P CB 0.115 31.830 31.700 0.025 0.000 0.782 26 D N -1.126 119.292 120.400 0.031 0.000 2.491 26 D HA 0.027 4.667 4.640 -0.000 0.000 0.228 26 D C -0.169 176.159 176.300 0.048 0.000 1.183 26 D CA -0.056 53.965 54.000 0.035 0.000 0.827 26 D CB -0.355 40.463 40.800 0.029 0.000 0.989 26 D HN 0.165 nan 8.370 nan 0.000 0.494 27 E N 0.448 120.679 120.200 0.052 0.000 2.187 27 E HA 0.412 4.762 4.350 -0.000 0.000 0.268 27 E C -0.192 176.459 176.600 0.085 0.000 0.896 27 E CA -0.869 55.572 56.400 0.069 0.000 0.766 27 E CB 2.540 32.271 29.700 0.052 0.000 1.142 27 E HN 0.124 nan 8.360 nan 0.000 0.408 28 L N 2.545 123.845 121.223 0.129 0.000 2.453 28 L HA 0.334 4.674 4.340 -0.000 0.000 0.261 28 L C 0.966 177.929 176.870 0.156 0.000 1.179 28 L CA -0.372 54.560 54.840 0.153 0.000 0.813 28 L CB 0.373 42.562 42.059 0.217 0.000 1.110 28 L HN 0.361 nan 8.230 nan 0.000 0.466 29 R N 0.339 120.923 120.500 0.139 0.000 2.726 29 R HA 0.159 4.499 4.340 -0.000 0.000 0.272 29 R C 0.194 176.595 176.300 0.168 0.000 1.097 29 R CA -0.411 55.761 56.100 0.120 0.000 1.198 29 R CB 0.535 30.896 30.300 0.102 0.000 1.114 29 R HN 0.777 nan 8.270 nan 0.000 0.550 30 S N 0.572 116.334 115.700 0.103 0.000 2.568 30 S HA 0.190 4.660 4.470 -0.000 0.000 0.282 30 S C 0.202 174.895 174.600 0.156 0.000 1.338 30 S CA -0.332 57.930 58.200 0.104 0.000 1.045 30 S CB 0.299 63.509 63.200 0.017 0.000 0.873 30 S HN 0.375 nan 8.310 nan 0.000 0.516 31 I N 1.597 122.294 120.570 0.212 0.000 2.509 31 I HA 0.513 4.683 4.170 -0.000 0.000 0.293 31 I C -0.170 175.896 176.117 -0.086 0.000 1.020 31 I CA -0.508 60.830 61.300 0.063 0.000 1.088 31 I CB 2.142 40.174 38.000 0.053 0.000 1.267 31 I HN 0.702 nan 8.210 nan 0.000 0.430 32 K N 7.189 127.440 120.400 -0.249 0.000 2.507 32 K HA 0.717 5.037 4.320 -0.000 0.000 0.251 32 K C -1.771 174.524 176.600 -0.508 0.000 0.943 32 K CA -0.447 55.640 56.287 -0.333 0.000 0.794 32 K CB 1.703 34.081 32.500 -0.202 0.000 1.188 32 K HN 0.542 nan 8.250 nan 0.000 0.428 33 I N 3.879 124.125 120.570 -0.540 0.000 2.533 33 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 33 I C -0.891 175.035 176.117 -0.320 0.000 1.056 33 I CA -0.692 60.326 61.300 -0.470 0.000 1.057 33 I CB 2.177 39.890 38.000 -0.479 0.000 1.240 33 I HN 0.663 nan 8.210 nan 0.000 0.423 34 E N 6.147 126.272 120.200 -0.124 0.000 2.314 34 E HA 0.738 5.087 4.350 -0.000 0.000 0.272 34 E C -1.846 174.781 176.600 0.046 0.000 0.884 34 E CA -0.957 55.458 56.400 0.026 0.000 0.753 34 E CB 2.748 32.571 29.700 0.206 0.000 1.213 34 E HN 0.214 nan 8.360 nan 0.000 0.432 35 L N 0.987 122.244 121.223 0.056 0.000 2.322 35 L HA 0.622 4.962 4.340 -0.000 0.000 0.269 35 L C 0.954 177.846 176.870 0.037 0.000 1.012 35 L CA 0.500 55.364 54.840 0.040 0.000 0.815 35 L CB 1.671 43.747 42.059 0.028 0.000 1.295 35 L HN 0.953 nan 8.230 nan 0.000 0.438 36 G N 1.152 109.964 108.800 0.019 0.000 2.295 36 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.287 36 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.287 36 G C 0.529 175.439 174.900 0.017 0.000 1.055 36 G CA 0.484 45.590 45.100 0.009 0.000 0.922 36 G HN 0.563 nan 8.290 nan 0.000 0.503 37 V N -0.650 119.278 119.914 0.024 0.000 3.354 37 V HA 0.402 4.522 4.120 -0.000 0.000 0.258 37 V C 1.226 177.337 176.094 0.028 0.000 1.159 37 V CA 1.041 63.361 62.300 0.033 0.000 1.125 37 V CB 0.035 31.887 31.823 0.049 0.000 0.774 37 V HN 0.408 nan 8.190 nan 0.000 0.464 38 L N 0.579 121.813 121.223 0.018 0.000 2.287 38 L HA 0.444 4.784 4.340 -0.000 0.000 0.287 38 L C 0.983 177.860 176.870 0.011 0.000 1.022 38 L CA -0.582 54.271 54.840 0.022 0.000 0.814 38 L CB 1.488 43.560 42.059 0.022 0.000 1.217 38 L HN -0.080 nan 8.230 nan 0.000 0.420 39 K N 1.118 121.533 120.400 0.025 0.000 2.148 39 K HA -0.009 4.311 4.320 -0.000 0.000 0.204 39 K C 1.272 177.890 176.600 0.030 0.000 1.050 39 K CA 1.187 57.488 56.287 0.022 0.000 0.942 39 K CB 0.037 32.553 32.500 0.025 0.000 0.724 39 K HN 0.450 nan 8.250 nan 0.000 0.446 40 N N 0.050 118.785 118.700 0.058 0.000 2.336 40 N HA 0.096 4.836 4.740 -0.000 0.000 0.189 40 N C -0.230 175.362 175.510 0.135 0.000 1.113 40 N CA 0.143 53.254 53.050 0.102 0.000 0.858 40 N CB 0.619 39.184 38.487 0.130 0.000 0.970 40 N HN 0.052 nan 8.380 nan 0.000 0.471 41 A N 0.232 123.043 122.820 -0.015 0.000 2.269 41 A HA 0.319 4.638 4.320 -0.000 0.000 0.319 41 A C 0.716 178.176 177.584 -0.205 0.000 1.110 41 A CA -0.492 51.360 52.037 -0.309 0.000 0.847 41 A CB 1.114 19.825 19.000 -0.481 0.000 1.161 41 A HN -0.054 nan 8.150 nan 0.000 0.497 42 D N 0.127 120.364 120.400 -0.272 0.000 2.194 42 D HA 0.137 4.777 4.640 -0.000 0.000 0.204 42 D C 0.805 177.024 176.300 -0.135 0.000 0.964 42 D CA 1.778 55.690 54.000 -0.147 0.000 0.846 42 D CB 0.287 41.013 40.800 -0.124 0.000 0.962 42 D HN 0.675 nan 8.370 nan 0.000 0.490 43 G N -0.538 108.153 108.800 -0.182 0.000 2.706 43 G HA2 0.501 4.461 3.960 -0.000 0.000 0.297 43 G HA3 0.501 4.461 3.960 -0.000 0.000 0.297 43 G C -1.205 173.616 174.900 -0.132 0.000 1.403 43 G CA -0.393 44.634 45.100 -0.121 0.000 0.954 43 G HN 0.062 nan 8.290 nan 0.000 0.500 44 S N -0.961 114.698 115.700 -0.069 0.000 2.570 44 S HA 0.933 5.403 4.470 -0.000 0.000 0.270 44 S C -0.658 173.946 174.600 0.006 0.000 1.149 44 S CA -0.344 57.833 58.200 -0.038 0.000 0.837 44 S CB 1.928 65.108 63.200 -0.033 0.000 1.124 44 S HN 2.313 nan 8.310 nan 0.000 0.465 45 A N 1.233 124.074 122.820 0.035 0.000 2.547 45 A HA 0.777 5.097 4.320 -0.000 0.000 0.297 45 A C -1.340 176.299 177.584 0.091 0.000 1.056 45 A CA -0.748 51.328 52.037 0.066 0.000 0.688 45 A CB 0.967 20.020 19.000 0.088 0.000 1.282 45 A HN 0.856 nan 8.150 nan 0.000 0.400 46 I N 1.448 122.072 120.570 0.089 0.000 2.377 46 I HA 0.492 4.662 4.170 -0.000 0.000 0.293 46 I C -0.960 175.229 176.117 0.121 0.000 0.987 46 I CA -0.368 60.996 61.300 0.106 0.000 1.185 46 I CB 1.570 39.617 38.000 0.079 0.000 1.341 46 I HN 0.669 nan 8.210 nan 0.000 0.455 47 F N 5.150 125.113 119.950 0.021 0.000 2.540 47 F HA 0.472 4.999 4.527 -0.000 0.000 0.317 47 F C -0.518 175.294 175.800 0.020 0.000 1.104 47 F CA -0.341 57.666 58.000 0.012 0.000 0.913 47 F CB 1.571 40.581 39.000 0.016 0.000 1.170 47 F HN 0.402 nan 8.300 nan 0.000 0.450 48 E N 6.775 127.035 120.200 0.100 0.000 2.246 48 E HA 0.385 4.735 4.350 -0.000 0.000 0.266 48 E C -1.095 175.621 176.600 0.193 0.000 0.880 48 E CA -0.813 55.678 56.400 0.151 0.000 0.762 48 E CB 2.603 32.322 29.700 0.031 0.000 1.180 48 E HN 0.527 nan 8.360 nan 0.000 0.416 49 M N 2.573 122.323 119.600 0.249 0.000 2.046 49 M HA 0.294 4.774 4.480 -0.000 0.000 0.309 49 M C 0.631 177.010 176.300 0.131 0.000 0.935 49 M CA -0.127 55.298 55.300 0.207 0.000 0.915 49 M CB 1.413 34.151 32.600 0.230 0.000 1.474 49 M HN 0.905 nan 8.290 nan 0.000 0.415 50 G N 3.817 112.679 108.800 0.104 0.000 2.660 50 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.321 50 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.321 50 G C 0.464 175.407 174.900 0.071 0.000 1.246 50 G CA 0.467 45.612 45.100 0.076 0.000 1.000 50 G HN 0.728 nan 8.290 nan 0.000 0.550 51 N N 1.589 120.329 118.700 0.067 0.000 2.314 51 N HA 0.160 4.899 4.740 -0.000 0.000 0.200 51 N C 0.176 175.729 175.510 0.072 0.000 1.135 51 N CA 0.819 53.907 53.050 0.063 0.000 0.835 51 N CB 0.389 38.908 38.487 0.054 0.000 0.989 51 N HN 0.460 nan 8.380 nan 0.000 0.478 52 T N 1.167 115.772 114.554 0.086 0.000 2.733 52 T HA 0.292 4.641 4.350 -0.000 0.000 0.294 52 T C 0.258 175.028 174.700 0.116 0.000 0.956 52 T CA -0.245 61.910 62.100 0.092 0.000 0.987 52 T CB 1.173 70.095 68.868 0.091 0.000 0.920 52 T HN -0.107 nan 8.240 nan 0.000 0.470 53 K N 2.133 122.594 120.400 0.102 0.000 2.323 53 K HA 0.741 5.061 4.320 -0.000 0.000 0.259 53 K C -0.743 175.919 176.600 0.104 0.000 0.947 53 K CA -0.513 55.842 56.287 0.113 0.000 0.819 53 K CB 1.813 34.371 32.500 0.097 0.000 1.109 53 K HN 0.664 nan 8.250 nan 0.000 0.429 54 A N 3.447 126.345 122.820 0.130 0.000 2.386 54 A HA 0.681 5.001 4.320 -0.000 0.000 0.311 54 A C -1.371 176.284 177.584 0.118 0.000 1.068 54 A CA -0.750 51.350 52.037 0.104 0.000 0.743 54 A CB 0.856 19.914 19.000 0.098 0.000 1.258 54 A HN 0.802 nan 8.150 nan 0.000 0.429 55 I N 1.246 121.874 120.570 0.095 0.000 2.474 55 I HA 0.744 4.914 4.170 -0.000 0.000 0.294 55 I C -0.086 176.090 176.117 0.098 0.000 1.005 55 I CA -0.548 60.811 61.300 0.099 0.000 1.113 55 I CB 1.736 39.792 38.000 0.094 0.000 1.289 55 I HN 0.802 nan 8.210 nan 0.000 0.436 56 A N 6.141 129.015 122.820 0.091 0.000 2.356 56 A HA 0.900 5.220 4.320 -0.000 0.000 0.310 56 A C -1.135 176.476 177.584 0.046 0.000 1.075 56 A CA -0.471 51.615 52.037 0.081 0.000 0.746 56 A CB 1.452 20.489 19.000 0.063 0.000 1.221 56 A HN 0.858 nan 8.150 nan 0.000 0.443 57 A N 1.738 124.592 122.820 0.057 0.000 2.342 57 A HA 0.722 5.042 4.320 -0.000 0.000 0.323 57 A C -0.875 176.600 177.584 -0.181 0.000 1.125 57 A CA -0.481 51.517 52.037 -0.066 0.000 0.785 57 A CB 1.260 20.291 19.000 0.052 0.000 1.221 57 A HN 1.148 nan 8.150 nan 0.000 0.463 58 V N 2.681 122.385 119.914 -0.350 0.000 2.417 58 V HA 0.353 4.473 4.120 -0.000 0.000 0.291 58 V C -1.376 174.402 176.094 -0.527 0.000 1.024 58 V CA -0.302 61.802 62.300 -0.326 0.000 0.861 58 V CB 1.074 32.777 31.823 -0.201 0.000 0.985 58 V HN 0.760 nan 8.190 nan 0.000 0.436 59 Y N 3.125 123.355 120.300 -0.117 0.000 2.417 59 Y HA 0.607 5.157 4.550 -0.000 0.000 0.336 59 Y C 1.094 176.931 175.900 -0.106 0.000 0.961 59 Y CA -0.339 57.720 58.100 -0.069 0.000 1.215 59 Y CB 1.343 39.798 38.460 -0.009 0.000 1.120 59 Y HN 0.764 nan 8.280 nan 0.000 0.499 60 G N 3.653 112.436 108.800 -0.028 0.000 2.661 60 G HA2 0.178 4.138 3.960 -0.000 0.000 0.272 60 G HA3 0.178 4.138 3.960 -0.000 0.000 0.272 60 G C -2.627 172.187 174.900 -0.144 0.000 1.296 60 G CA -1.265 43.764 45.100 -0.118 0.000 0.998 60 G HN 0.342 nan 8.290 nan 0.000 0.553 61 P HA 0.195 nan 4.420 nan 0.000 0.262 61 P C -0.585 176.632 177.300 -0.138 0.000 1.199 61 P CA 0.541 63.457 63.100 -0.306 0.000 0.763 61 P CB 0.345 31.623 31.700 -0.703 0.000 0.790 62 K N 1.222 121.580 120.400 -0.071 0.000 2.542 62 K HA 0.403 4.723 4.320 -0.000 0.000 0.259 62 K C -0.814 175.782 176.600 -0.007 0.000 0.932 62 K CA -0.988 55.285 56.287 -0.024 0.000 0.820 62 K CB 1.750 34.245 32.500 -0.009 0.000 1.345 62 K HN 0.182 nan 8.250 nan 0.000 0.432 63 E N 1.981 122.184 120.200 0.005 0.000 2.534 63 E HA -0.094 4.256 4.350 -0.000 0.000 0.264 63 E C -0.583 176.015 176.600 -0.003 0.000 0.981 63 E CA 0.499 56.904 56.400 0.007 0.000 0.948 63 E CB 0.573 30.278 29.700 0.010 0.000 0.934 63 E HN 0.387 nan 8.360 nan 0.000 0.459 64 M N 2.351 121.946 119.600 -0.009 0.000 2.233 64 M HA 0.126 4.606 4.480 -0.000 0.000 0.355 64 M C 1.548 177.827 176.300 -0.035 0.000 1.191 64 M CA 0.047 55.333 55.300 -0.023 0.000 1.101 64 M CB 0.890 33.471 32.600 -0.032 0.000 1.592 64 M HN 0.902 nan 8.290 nan 0.000 0.461 65 H N 3.208 122.256 119.070 -0.036 0.000 2.296 65 H HA -0.046 4.510 4.556 -0.000 0.000 0.291 65 H C -1.562 173.732 175.328 -0.057 0.000 1.074 65 H CA 1.773 57.799 56.048 -0.037 0.000 1.176 65 H CB -2.854 26.890 29.762 -0.030 0.000 1.357 65 H HN 0.611 nan 8.280 nan 0.000 0.520 66 P HA 0.363 nan 4.420 nan 0.000 0.297 66 P C 0.360 177.487 177.300 -0.288 0.000 1.342 66 P CA -0.351 62.630 63.100 -0.198 0.000 0.801 66 P CB 1.426 32.948 31.700 -0.296 0.000 0.920 67 R N 2.454 122.867 120.500 -0.144 0.000 2.120 67 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 67 R C 2.037 178.288 176.300 -0.083 0.000 1.123 67 R CA 1.206 57.259 56.100 -0.079 0.000 0.975 67 R CB -0.274 30.026 30.300 -0.001 0.000 0.866 67 R HN 0.649 nan 8.270 nan 0.000 0.446 68 H N -0.567 118.509 119.070 0.011 0.000 2.489 68 H HA -0.114 4.442 4.556 -0.000 0.000 0.295 68 H C 1.613 176.947 175.328 0.011 0.000 1.082 68 H CA 0.905 56.959 56.048 0.010 0.000 1.295 68 H CB -0.274 29.493 29.762 0.008 0.000 1.380 68 H HN 0.289 nan 8.280 nan 0.000 0.548 69 L N 1.967 123.020 121.223 -0.284 0.000 2.558 69 L HA 0.028 4.368 4.340 -0.000 0.000 0.225 69 L C 1.116 177.950 176.870 -0.060 0.000 1.128 69 L CA 0.040 54.800 54.840 -0.133 0.000 0.868 69 L CB 0.079 42.019 42.059 -0.198 0.000 1.006 69 L HN 0.242 nan 8.230 nan 0.000 0.454 70 S N -0.165 115.503 115.700 -0.053 0.000 2.669 70 S HA 0.545 5.015 4.470 -0.000 0.000 0.270 70 S C -0.385 174.219 174.600 0.007 0.000 1.225 70 S CA -0.669 57.520 58.200 -0.017 0.000 0.991 70 S CB 1.321 64.513 63.200 -0.015 0.000 0.987 70 S HN 0.075 nan 8.310 nan 0.000 0.552 71 L N 1.479 122.711 121.223 0.015 0.000 2.334 71 L HA 0.445 4.785 4.340 -0.000 0.000 0.276 71 L C -1.500 175.383 176.870 0.022 0.000 1.014 71 L CA -2.404 52.448 54.840 0.020 0.000 0.815 71 L CB 2.351 44.423 42.059 0.021 0.000 1.268 71 L HN 0.535 nan 8.230 nan 0.000 0.428 72 P HA -0.121 nan 4.420 nan 0.000 0.223 72 P C 0.214 177.523 177.300 0.014 0.000 1.151 72 P CA 1.152 64.263 63.100 0.017 0.000 0.787 72 P CB 0.285 31.994 31.700 0.015 0.000 0.788 73 D N -2.080 118.328 120.400 0.013 0.000 2.498 73 D HA 0.086 4.726 4.640 -0.000 0.000 0.223 73 D C 0.685 176.990 176.300 0.009 0.000 1.125 73 D CA 0.012 54.015 54.000 0.006 0.000 0.835 73 D CB 0.531 41.332 40.800 0.002 0.000 1.086 73 D HN 0.112 nan 8.370 nan 0.000 0.510 74 R N -0.111 120.404 120.500 0.025 0.000 2.855 74 R HA 0.718 5.058 4.340 -0.000 0.000 0.266 74 R C -0.992 175.348 176.300 0.067 0.000 1.034 74 R CA -0.875 55.249 56.100 0.041 0.000 0.944 74 R CB 2.047 32.367 30.300 0.033 0.000 1.219 74 R HN 0.025 nan 8.270 nan 0.000 0.474 75 A N 1.134 124.016 122.820 0.104 0.000 2.316 75 A HA 0.468 4.788 4.320 -0.000 0.000 0.284 75 A C -0.218 177.398 177.584 0.054 0.000 1.115 75 A CA -0.461 51.636 52.037 0.100 0.000 0.812 75 A CB 0.777 19.869 19.000 0.154 0.000 1.064 75 A HN 0.344 nan 8.150 nan 0.000 0.489 76 V N 3.308 123.240 119.914 0.030 0.000 2.498 76 V HA 0.195 4.314 4.120 -0.000 0.000 0.279 76 V C 0.202 176.297 176.094 0.001 0.000 1.048 76 V CA -0.130 62.178 62.300 0.014 0.000 0.967 76 V CB 1.036 32.861 31.823 0.004 0.000 0.988 76 V HN 0.704 nan 8.190 nan 0.000 0.473 77 L N 6.233 127.456 121.223 0.000 0.000 2.276 77 L HA 0.517 4.857 4.340 -0.000 0.000 0.286 77 L C 0.219 177.077 176.870 -0.020 0.000 1.061 77 L CA -0.322 54.508 54.840 -0.017 0.000 0.807 77 L CB 1.010 43.064 42.059 -0.009 0.000 1.177 77 L HN 0.580 nan 8.230 nan 0.000 0.429 78 R N 2.934 123.406 120.500 -0.046 0.000 2.288 78 R HA 0.562 4.902 4.340 -0.000 0.000 0.326 78 R C -1.217 175.045 176.300 -0.064 0.000 0.959 78 R CA -0.456 55.625 56.100 -0.031 0.000 0.834 78 R CB 1.961 32.249 30.300 -0.019 0.000 1.157 78 R HN 0.294 nan 8.270 nan 0.000 0.470 79 V N 3.428 123.345 119.914 0.006 0.000 2.495 79 V HA 0.491 4.611 4.120 -0.000 0.000 0.298 79 V C -0.201 175.971 176.094 0.130 0.000 1.031 79 V CA -0.835 61.483 62.300 0.030 0.000 0.871 79 V CB 1.908 33.751 31.823 0.033 0.000 0.988 79 V HN 0.626 nan 8.190 nan 0.000 0.432 80 R N 3.316 123.943 120.500 0.212 0.000 2.388 80 R HA 0.383 4.723 4.340 -0.000 0.000 0.314 80 R C -1.819 174.641 176.300 0.267 0.000 0.959 80 R CA -0.613 55.648 56.100 0.269 0.000 0.851 80 R CB 1.211 31.734 30.300 0.372 0.000 1.168 80 R HN 0.758 nan 8.270 nan 0.000 0.472 81 Y N 4.924 125.297 120.300 0.123 0.000 2.350 81 Y HA 0.289 4.838 4.550 -0.000 0.000 0.340 81 Y C -1.111 174.883 175.900 0.156 0.000 1.006 81 Y CA -0.077 58.087 58.100 0.107 0.000 1.166 81 Y CB 0.452 38.945 38.460 0.055 0.000 1.168 81 Y HN 0.539 nan 8.280 nan 0.000 0.502 82 H N 7.563 126.341 119.070 -0.486 0.000 2.865 82 H HA 0.417 4.973 4.556 -0.000 0.000 0.362 82 H C -1.476 173.570 175.328 -0.471 0.000 1.114 82 H CA -0.934 54.886 56.048 -0.381 0.000 1.208 82 H CB 1.528 31.186 29.762 -0.173 0.000 1.727 82 H HN 0.751 nan 8.280 nan 0.000 0.534 83 M N 3.669 122.696 119.600 -0.955 0.000 2.205 83 M HA 0.159 4.639 4.480 -0.000 0.000 0.344 83 M C 0.432 176.267 176.300 -0.774 0.000 1.085 83 M CA -0.942 53.946 55.300 -0.686 0.000 1.001 83 M CB 1.655 33.985 32.600 -0.450 0.000 1.626 83 M HN 0.640 nan 8.290 nan 0.000 0.442 84 T N -0.167 114.070 114.554 -0.529 0.000 2.918 84 T HA 0.204 4.554 4.350 -0.000 0.000 0.302 84 T C -2.093 172.227 174.700 -0.633 0.000 1.045 84 T CA -1.327 60.398 62.100 -0.625 0.000 1.114 84 T CB 0.442 68.766 68.868 -0.906 0.000 0.965 84 T HN 0.395 nan 8.240 nan 0.000 0.540 85 P HA -0.010 nan 4.420 nan 0.000 0.221 85 P C 0.553 177.732 177.300 -0.201 0.000 1.145 85 P CA 0.767 63.684 63.100 -0.304 0.000 0.795 85 P CB -0.210 31.395 31.700 -0.158 0.000 0.775 86 F N -2.579 117.357 119.950 -0.025 0.000 2.684 86 F HA 0.404 4.931 4.527 -0.000 0.000 0.298 86 F C 1.333 177.123 175.800 -0.017 0.000 1.120 86 F CA -0.548 57.443 58.000 -0.015 0.000 1.332 86 F CB -1.403 37.594 39.000 -0.005 0.000 0.986 86 F HN -0.179 nan 8.300 nan 0.000 0.524 87 S N -1.198 114.497 115.700 -0.009 0.000 2.478 87 S HA 0.087 4.556 4.470 -0.000 0.000 0.222 87 S C 0.935 175.554 174.600 0.032 0.000 1.008 87 S CA 0.616 58.831 58.200 0.025 0.000 0.928 87 S CB -0.841 62.306 63.200 -0.088 0.000 0.781 87 S HN 0.469 nan 8.310 nan 0.000 0.518 88 T N -1.034 113.530 114.554 0.017 0.000 2.804 88 T HA 0.452 4.802 4.350 -0.000 0.000 0.272 88 T C 0.105 174.827 174.700 0.038 0.000 0.986 88 T CA -0.617 61.495 62.100 0.019 0.000 0.999 88 T CB 0.762 69.626 68.868 -0.006 0.000 1.307 88 T HN -0.123 nan 8.240 nan 0.000 0.586 89 D N 0.224 120.642 120.400 0.030 0.000 2.091 89 D HA 0.007 4.647 4.640 -0.000 0.000 0.199 89 D C 0.585 176.903 176.300 0.031 0.000 0.980 89 D CA 1.005 55.025 54.000 0.034 0.000 0.831 89 D CB 0.111 40.931 40.800 0.032 0.000 0.987 89 D HN 0.518 nan 8.370 nan 0.000 0.460 90 E N 1.333 121.545 120.200 0.020 0.000 2.366 90 E HA 0.092 4.442 4.350 -0.000 0.000 0.266 90 E C 0.284 176.891 176.600 0.013 0.000 1.051 90 E CA -0.243 56.166 56.400 0.015 0.000 0.884 90 E CB 1.377 31.080 29.700 0.006 0.000 1.006 90 E HN 0.030 nan 8.360 nan 0.000 0.417 91 R N 1.651 122.161 120.500 0.016 0.000 2.421 91 R HA 0.057 4.397 4.340 -0.000 0.000 0.305 91 R C -0.100 176.190 176.300 -0.016 0.000 1.039 91 R CA 0.036 56.142 56.100 0.010 0.000 1.003 91 R CB 0.036 30.350 30.300 0.024 0.000 0.959 91 R HN 0.374 nan 8.270 nan 0.000 0.427 92 K N 4.035 124.407 120.400 -0.046 0.000 2.298 92 K HA 0.022 4.342 4.320 -0.000 0.000 0.280 92 K C 0.054 176.615 176.600 -0.064 0.000 1.032 92 K CA -0.449 55.797 56.287 -0.067 0.000 0.958 92 K CB 0.364 32.795 32.500 -0.115 0.000 0.978 92 K HN 0.760 nan 8.250 nan 0.000 0.472 93 N N 3.613 122.288 118.700 -0.041 0.000 2.468 93 N HA 0.047 4.787 4.740 -0.000 0.000 0.265 93 N C -1.397 174.103 175.510 -0.016 0.000 1.199 93 N CA -1.839 51.199 53.050 -0.021 0.000 0.928 93 N CB 1.473 39.956 38.487 -0.007 0.000 1.059 93 N HN 0.424 nan 8.380 nan 0.000 0.467 94 P HA -0.085 nan 4.420 nan 0.000 0.218 94 P C -0.047 177.354 177.300 0.168 0.000 1.148 94 P CA 0.620 63.781 63.100 0.101 0.000 0.822 94 P CB -0.014 31.725 31.700 0.065 0.000 0.784 95 A N 1.810 124.671 122.820 0.068 0.000 2.567 95 A HA 0.215 4.535 4.320 -0.000 0.000 0.240 95 A C -2.012 175.615 177.584 0.072 0.000 1.053 95 A CA -0.723 51.344 52.037 0.051 0.000 0.755 95 A CB -1.262 17.752 19.000 0.023 0.000 0.978 95 A HN 0.122 nan 8.150 nan 0.000 0.507 96 P HA 0.114 nan 4.420 nan 0.000 0.263 96 P C 0.062 177.399 177.300 0.061 0.000 1.195 96 P CA 0.260 63.418 63.100 0.097 0.000 0.762 96 P CB 0.639 32.388 31.700 0.082 0.000 0.799 97 S N 3.143 118.878 115.700 0.058 0.000 2.652 97 S HA 0.325 4.795 4.470 -0.000 0.000 0.270 97 S C 1.287 175.913 174.600 0.042 0.000 1.243 97 S CA -0.747 57.475 58.200 0.037 0.000 0.999 97 S CB 1.250 64.465 63.200 0.025 0.000 0.973 97 S HN 0.300 nan 8.310 nan 0.000 0.544 98 R N 0.517 121.033 120.500 0.025 0.000 2.103 98 R HA -0.133 4.207 4.340 -0.000 0.000 0.242 98 R C 2.526 178.839 176.300 0.021 0.000 1.142 98 R CA 1.699 57.810 56.100 0.020 0.000 0.960 98 R CB -0.453 29.851 30.300 0.008 0.000 0.858 98 R HN 0.676 nan 8.270 nan 0.000 0.439 99 R N 1.281 121.794 120.500 0.021 0.000 2.083 99 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 99 R C 1.934 178.265 176.300 0.051 0.000 1.137 99 R CA 1.807 57.918 56.100 0.019 0.000 0.951 99 R CB -0.038 30.274 30.300 0.020 0.000 0.851 99 R HN 0.351 nan 8.270 nan 0.000 0.434 100 E N -0.141 120.128 120.200 0.115 0.000 2.150 100 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 100 E C 1.988 178.690 176.600 0.170 0.000 0.985 100 E CA 1.192 57.733 56.400 0.234 0.000 0.814 100 E CB -0.026 29.802 29.700 0.213 0.000 0.752 100 E HN 0.405 nan 8.360 nan 0.000 0.466 101 I N 0.998 121.624 120.570 0.094 0.000 2.286 101 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 101 I C 2.637 178.775 176.117 0.035 0.000 1.104 101 I CA 0.988 62.328 61.300 0.067 0.000 1.397 101 I CB -0.131 37.898 38.000 0.047 0.000 1.072 101 I HN 0.109 nan 8.210 nan 0.000 0.417 102 E N 1.431 121.636 120.200 0.009 0.000 2.031 102 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 102 E C 2.369 178.934 176.600 -0.058 0.000 0.994 102 E CA 1.323 57.710 56.400 -0.022 0.000 0.800 102 E CB -0.044 29.637 29.700 -0.031 0.000 0.752 102 E HN 0.441 nan 8.360 nan 0.000 0.447 103 L N 0.605 121.760 121.223 -0.113 0.000 2.083 103 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 103 L C 2.720 179.488 176.870 -0.171 0.000 1.083 103 L CA 0.881 55.566 54.840 -0.258 0.000 0.752 103 L CB -0.360 41.323 42.059 -0.626 0.000 0.899 103 L HN 0.116 nan 8.230 nan 0.000 0.433 104 S N -0.324 115.365 115.700 -0.018 0.000 2.370 104 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 104 S C 2.010 176.626 174.600 0.026 0.000 1.033 104 S CA 1.432 59.675 58.200 0.071 0.000 1.011 104 S CB -0.149 63.127 63.200 0.127 0.000 0.852 104 S HN 0.328 nan 8.310 nan 0.000 0.457 105 K N 1.067 121.471 120.400 0.007 0.000 2.002 105 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 105 K C 2.039 178.630 176.600 -0.015 0.000 1.048 105 K CA 1.449 57.737 56.287 0.001 0.000 0.930 105 K CB -0.433 32.066 32.500 -0.001 0.000 0.714 105 K HN 0.202 nan 8.250 nan 0.000 0.438 106 V N 2.075 121.966 119.914 -0.038 0.000 2.282 106 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 106 V C 2.385 178.452 176.094 -0.044 0.000 1.057 106 V CA 1.950 64.222 62.300 -0.046 0.000 1.032 106 V CB -0.391 31.387 31.823 -0.075 0.000 0.645 106 V HN 0.331 nan 8.190 nan 0.000 0.447 107 I N -0.695 119.841 120.570 -0.057 0.000 2.252 107 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 107 I C 2.748 178.859 176.117 -0.010 0.000 1.102 107 I CA 1.567 62.844 61.300 -0.037 0.000 1.385 107 I CB -0.460 37.524 38.000 -0.027 0.000 1.064 107 I HN 0.214 nan 8.210 nan 0.000 0.414 108 R N 1.229 121.729 120.500 -0.000 0.000 2.073 108 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 108 R C 2.131 178.432 176.300 0.003 0.000 1.134 108 R CA 1.688 57.791 56.100 0.005 0.000 0.952 108 R CB -0.093 30.214 30.300 0.011 0.000 0.850 108 R HN 0.407 nan 8.270 nan 0.000 0.433 109 E N -0.137 120.063 120.200 0.000 0.000 2.110 109 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 109 E C 1.965 178.568 176.600 0.004 0.000 0.988 109 E CA 1.000 57.402 56.400 0.003 0.000 0.804 109 E CB -0.102 29.599 29.700 0.002 0.000 0.745 109 E HN 0.437 nan 8.360 nan 0.000 0.458 110 A N 1.463 124.283 122.820 -0.000 0.000 1.883 110 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 110 A C 2.218 179.805 177.584 0.004 0.000 1.186 110 A CA 1.276 53.313 52.037 0.002 0.000 0.624 110 A CB -0.704 18.290 19.000 -0.009 0.000 0.822 110 A HN 0.138 nan 8.150 nan 0.000 0.444 111 L N -1.114 120.110 121.223 0.003 0.000 2.156 111 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 111 L C 2.508 179.385 176.870 0.012 0.000 1.095 111 L CA 1.293 56.136 54.840 0.006 0.000 0.770 111 L CB -0.505 41.554 42.059 0.001 0.000 0.914 111 L HN 0.451 nan 8.230 nan 0.000 0.439 112 E N -0.041 120.166 120.200 0.012 0.000 2.204 112 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 112 E C 2.195 178.806 176.600 0.018 0.000 0.990 112 E CA 1.429 57.839 56.400 0.016 0.000 0.821 112 E CB 0.031 29.740 29.700 0.014 0.000 0.750 112 E HN 0.516 nan 8.360 nan 0.000 0.477 113 S N -0.506 115.203 115.700 0.015 0.000 2.522 113 S HA 0.092 4.562 4.470 -0.000 0.000 0.227 113 S C 1.694 176.305 174.600 0.018 0.000 0.986 113 S CA 0.561 58.770 58.200 0.015 0.000 0.929 113 S CB 0.549 63.758 63.200 0.015 0.000 0.769 113 S HN 0.251 nan 8.310 nan 0.000 0.529 114 A N 1.005 123.838 122.820 0.021 0.000 1.984 114 A HA 0.556 4.876 4.320 -0.000 0.000 0.203 114 A C 0.757 178.362 177.584 0.035 0.000 1.292 114 A CA 0.103 52.155 52.037 0.026 0.000 0.782 114 A CB -0.108 18.907 19.000 0.026 0.000 0.924 114 A HN 0.345 nan 8.150 nan 0.000 0.475 115 V N 1.964 121.901 119.914 0.038 0.000 2.555 115 V HA 0.134 4.254 4.120 -0.000 0.000 0.286 115 V C 0.181 176.314 176.094 0.066 0.000 1.044 115 V CA 0.012 62.346 62.300 0.057 0.000 1.026 115 V CB 0.987 32.842 31.823 0.053 0.000 0.981 115 V HN 0.415 nan 8.190 nan 0.000 0.480 116 L N 5.973 127.247 121.223 0.085 0.000 2.391 116 L HA 0.094 4.434 4.340 -0.000 0.000 0.249 116 L C 1.378 178.300 176.870 0.086 0.000 1.308 116 L CA -0.228 54.647 54.840 0.058 0.000 1.209 116 L CB 0.210 42.286 42.059 0.027 0.000 1.401 116 L HN 0.788 nan 8.230 nan 0.000 0.416 117 V N -1.809 118.160 119.914 0.092 0.000 2.759 117 V HA -0.180 3.940 4.120 -0.000 0.000 0.256 117 V C 1.886 178.023 176.094 0.072 0.000 1.080 117 V CA 1.140 63.521 62.300 0.135 0.000 1.101 117 V CB -0.452 31.425 31.823 0.091 0.000 0.698 117 V HN 0.559 nan 8.190 nan 0.000 0.477 118 E N 0.897 121.093 120.200 -0.007 0.000 2.204 118 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 118 E C 1.812 178.325 176.600 -0.145 0.000 0.990 118 E CA 1.035 57.405 56.400 -0.051 0.000 0.821 118 E CB -0.495 29.174 29.700 -0.051 0.000 0.750 118 E HN 0.507 nan 8.360 nan 0.000 0.477 119 L N -0.761 120.279 121.223 -0.306 0.000 2.362 119 L HA -0.059 4.281 4.340 -0.000 0.000 0.219 119 L C 0.122 176.463 176.870 -0.881 0.000 1.134 119 L CA 1.231 55.661 54.840 -0.685 0.000 0.807 119 L CB -0.055 41.376 42.059 -1.047 0.000 0.927 119 L HN 0.068 nan 8.230 nan 0.000 0.447 120 F N -0.952 118.998 119.950 -0.000 0.000 2.622 120 F HA 0.379 4.906 4.527 -0.000 0.000 0.338 120 F C -2.249 173.550 175.800 -0.001 0.000 1.334 120 F CA -2.376 55.623 58.000 -0.000 0.000 1.179 120 F CB 0.111 39.110 39.000 -0.001 0.000 1.471 120 F HN -0.185 nan 8.300 nan 0.000 0.576 121 P HA 0.157 nan 4.420 nan 0.000 0.272 121 P C 0.304 177.648 177.300 0.073 0.000 1.223 121 P CA -0.021 63.117 63.100 0.064 0.000 0.784 121 P CB 0.613 32.329 31.700 0.027 0.000 0.923 122 R N -2.188 118.343 120.500 0.052 0.000 4.000 122 R HA -0.118 4.222 4.340 -0.000 0.000 0.362 122 R C 0.318 176.641 176.300 0.038 0.000 1.183 122 R CA 1.437 57.560 56.100 0.038 0.000 1.011 122 R CB -3.196 27.123 30.300 0.032 0.000 1.501 122 R HN 0.749 nan 8.270 nan 0.000 0.553 123 T N -3.172 111.416 114.554 0.057 0.000 2.942 123 T HA 0.860 5.210 4.350 -0.000 0.000 0.289 123 T C -0.076 174.634 174.700 0.018 0.000 1.044 123 T CA -0.228 61.896 62.100 0.039 0.000 1.023 123 T CB 2.870 71.773 68.868 0.057 0.000 1.123 123 T HN 0.330 nan 8.240 nan 0.000 0.512 124 A N 1.632 124.447 122.820 -0.009 0.000 2.342 124 A HA 0.771 5.091 4.320 -0.000 0.000 0.323 124 A C -0.497 177.056 177.584 -0.052 0.000 1.125 124 A CA -1.033 50.991 52.037 -0.022 0.000 0.785 124 A CB 0.514 19.502 19.000 -0.019 0.000 1.221 124 A HN 0.886 nan 8.150 nan 0.000 0.463 125 I N 2.429 122.961 120.570 -0.064 0.000 2.355 125 I HA 0.248 4.418 4.170 -0.000 0.000 0.288 125 I C -0.995 175.048 176.117 -0.124 0.000 0.999 125 I CA -0.559 60.681 61.300 -0.100 0.000 1.163 125 I CB 1.668 39.601 38.000 -0.111 0.000 1.316 125 I HN 0.502 nan 8.210 nan 0.000 0.454 126 D N 6.503 126.810 120.400 -0.156 0.000 2.232 126 D HA 0.374 5.014 4.640 -0.000 0.000 0.242 126 D C -0.525 175.490 176.300 -0.475 0.000 1.093 126 D CA -0.081 53.705 54.000 -0.357 0.000 0.845 126 D CB 2.342 42.920 40.800 -0.370 0.000 1.124 126 D HN 0.043 nan 8.370 nan 0.000 0.467 127 V N 3.661 123.232 119.914 -0.571 0.000 2.380 127 V HA 0.370 4.490 4.120 -0.000 0.000 0.286 127 V C -0.556 175.316 176.094 -0.370 0.000 1.015 127 V CA -0.781 61.296 62.300 -0.372 0.000 0.834 127 V CB 0.373 32.102 31.823 -0.156 0.000 1.009 127 V HN 0.342 nan 8.190 nan 0.000 0.428 128 F N 1.940 121.956 119.950 0.109 0.000 2.427 128 F HA 0.602 5.129 4.527 -0.000 0.000 0.346 128 F C 0.746 176.592 175.800 0.076 0.000 1.120 128 F CA -0.527 57.532 58.000 0.098 0.000 1.033 128 F CB 2.034 41.111 39.000 0.127 0.000 1.126 128 F HN 0.283 nan 8.300 nan 0.000 0.462 129 T N 3.243 117.948 114.554 0.252 0.000 2.807 129 T HA 0.349 4.699 4.350 -0.000 0.000 0.279 129 T C -0.740 174.006 174.700 0.077 0.000 0.993 129 T CA -0.699 61.487 62.100 0.145 0.000 0.970 129 T CB 1.047 70.002 68.868 0.145 0.000 0.950 129 T HN 0.387 nan 8.240 nan 0.000 0.441 130 E N 2.877 123.104 120.200 0.046 0.000 2.216 130 E HA 0.336 4.686 4.350 -0.000 0.000 0.260 130 E C -0.839 175.731 176.600 -0.050 0.000 0.880 130 E CA -0.719 55.675 56.400 -0.010 0.000 0.765 130 E CB 2.075 31.802 29.700 0.045 0.000 1.174 130 E HN 0.425 nan 8.360 nan 0.000 0.417 131 I N 3.652 124.126 120.570 -0.161 0.000 2.452 131 I HA -0.001 4.169 4.170 -0.000 0.000 0.287 131 I C 1.427 177.496 176.117 -0.080 0.000 1.079 131 I CA 0.404 61.637 61.300 -0.113 0.000 1.387 131 I CB 0.450 38.352 38.000 -0.165 0.000 1.404 131 I HN 0.508 nan 8.210 nan 0.000 0.522 132 L N 5.054 126.287 121.223 0.016 0.000 2.357 132 L HA 0.223 4.563 4.340 -0.000 0.000 0.211 132 L C 0.347 177.287 176.870 0.117 0.000 1.075 132 L CA 0.350 55.246 54.840 0.095 0.000 0.830 132 L CB -0.210 41.934 42.059 0.142 0.000 0.996 132 L HN 0.555 nan 8.230 nan 0.000 0.467 133 Q N -0.072 119.774 119.800 0.075 0.000 2.271 133 Q HA 0.611 4.951 4.340 -0.000 0.000 0.268 133 Q C -1.125 174.903 176.000 0.048 0.000 1.021 133 Q CA -0.357 55.489 55.803 0.071 0.000 0.802 133 Q CB 2.825 31.612 28.738 0.081 0.000 1.282 133 Q HN 0.162 nan 8.270 nan 0.000 0.431 134 A N 1.788 124.628 122.820 0.033 0.000 2.260 134 A HA 0.500 4.820 4.320 -0.000 0.000 0.308 134 A C -0.555 177.053 177.584 0.039 0.000 1.254 134 A CA -0.203 51.853 52.037 0.031 0.000 0.874 134 A CB 0.484 19.491 19.000 0.012 0.000 1.153 134 A HN 0.688 nan 8.150 nan 0.000 0.527 135 D N 1.292 121.720 120.400 0.046 0.000 2.992 135 D HA 0.478 5.118 4.640 -0.000 0.000 0.372 135 D C 0.054 176.379 176.300 0.043 0.000 1.374 135 D CA 0.995 55.022 54.000 0.045 0.000 0.769 135 D CB 0.108 40.940 40.800 0.053 0.000 1.215 135 D HN 1.401 nan 8.370 nan 0.000 0.473 136 A N -0.793 122.047 122.820 0.034 0.000 2.443 136 A HA 0.325 4.645 4.320 -0.000 0.000 0.686 136 A C 1.363 178.965 177.584 0.029 0.000 0.144 136 A CA 0.691 52.743 52.037 0.025 0.000 0.033 136 A CB -1.292 17.720 19.000 0.020 0.000 3.972 136 A HN 1.421 nan 8.150 nan 0.000 0.548 137 G N -0.073 108.733 108.800 0.012 0.000 2.153 137 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.252 137 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.252 137 G C 1.532 176.439 174.900 0.012 0.000 0.994 137 G CA 1.696 46.796 45.100 -0.000 0.000 0.698 137 G HN 2.549 nan 8.290 nan 0.000 0.521 138 S N 0.493 116.222 115.700 0.049 0.000 2.383 138 S HA -0.159 4.311 4.470 -0.000 0.000 0.227 138 S C 2.251 176.937 174.600 0.144 0.000 1.026 138 S CA 1.482 59.747 58.200 0.109 0.000 0.981 138 S CB -0.371 62.923 63.200 0.157 0.000 0.818 138 S HN 1.026 nan 8.310 nan 0.000 0.472 139 R N 1.654 122.176 120.500 0.037 0.000 2.105 139 R HA -0.020 4.320 4.340 -0.000 0.000 0.239 139 R C 2.067 178.318 176.300 -0.081 0.000 1.135 139 R CA 1.606 57.633 56.100 -0.123 0.000 0.967 139 R CB -0.787 29.349 30.300 -0.275 0.000 0.861 139 R HN 0.436 nan 8.270 nan 0.000 0.442 140 L N 0.796 121.971 121.223 -0.080 0.000 2.095 140 L HA -0.039 4.300 4.340 -0.000 0.000 0.204 140 L C 2.552 179.313 176.870 -0.182 0.000 1.080 140 L CA 0.456 55.225 54.840 -0.119 0.000 0.759 140 L CB -0.193 41.796 42.059 -0.116 0.000 0.914 140 L HN -0.008 nan 8.230 nan 0.000 0.439 141 V N -0.808 119.016 119.914 -0.151 0.000 2.343 141 V HA -0.297 3.822 4.120 -0.000 0.000 0.247 141 V C 2.730 178.729 176.094 -0.159 0.000 1.051 141 V CA 1.995 64.150 62.300 -0.242 0.000 1.036 141 V CB -0.477 31.329 31.823 -0.029 0.000 0.654 141 V HN 0.523 nan 8.190 nan 0.000 0.451 142 S N 0.141 115.844 115.700 0.004 0.000 2.353 142 S HA -0.223 4.246 4.470 -0.000 0.000 0.222 142 S C 2.019 176.629 174.600 0.016 0.000 1.035 142 S CA 2.078 60.328 58.200 0.083 0.000 1.025 142 S CB -0.423 62.956 63.200 0.298 0.000 0.902 142 S HN 0.412 nan 8.310 nan 0.000 0.440 143 L N 1.409 122.615 121.223 -0.030 0.000 2.042 143 L HA 0.002 4.342 4.340 -0.000 0.000 0.210 143 L C 2.429 179.245 176.870 -0.090 0.000 1.076 143 L CA 2.127 56.935 54.840 -0.052 0.000 0.749 143 L CB -0.717 41.300 42.059 -0.070 0.000 0.893 143 L HN 0.438 nan 8.230 nan 0.000 0.432 144 M N -1.297 118.181 119.600 -0.204 0.000 2.132 144 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 144 M C 2.302 178.539 176.300 -0.106 0.000 1.065 144 M CA 1.571 56.722 55.300 -0.248 0.000 1.122 144 M CB -0.587 31.624 32.600 -0.647 0.000 1.365 144 M HN 0.429 nan 8.290 nan 0.000 0.411 145 A N 0.706 123.473 122.820 -0.088 0.000 1.908 145 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 145 A C 2.390 180.007 177.584 0.054 0.000 1.181 145 A CA 2.098 54.185 52.037 0.083 0.000 0.627 145 A CB -0.994 18.073 19.000 0.110 0.000 0.818 145 A HN 0.495 nan 8.150 nan 0.000 0.445 146 A N -0.708 122.125 122.820 0.023 0.000 1.865 146 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 146 A C 2.515 180.102 177.584 0.006 0.000 1.191 146 A CA 2.386 54.431 52.037 0.013 0.000 0.623 146 A CB -1.194 17.813 19.000 0.012 0.000 0.826 146 A HN 0.678 nan 8.150 nan 0.000 0.444 147 S N -0.581 115.123 115.700 0.007 0.000 2.374 147 S HA -0.158 4.312 4.470 -0.000 0.000 0.227 147 S C 1.929 176.549 174.600 0.032 0.000 1.037 147 S CA 1.756 59.967 58.200 0.018 0.000 1.024 147 S CB -0.496 62.717 63.200 0.022 0.000 0.861 147 S HN 0.454 nan 8.310 nan 0.000 0.456 148 L N 0.837 122.091 121.223 0.051 0.000 2.109 148 L HA 0.077 4.417 4.340 -0.000 0.000 0.207 148 L C 2.947 179.837 176.870 0.033 0.000 1.086 148 L CA 1.010 55.887 54.840 0.061 0.000 0.760 148 L CB -0.628 41.498 42.059 0.112 0.000 0.910 148 L HN 0.409 nan 8.230 nan 0.000 0.437 149 A N 0.095 122.929 122.820 0.023 0.000 1.978 149 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 149 A C 2.245 179.808 177.584 -0.035 0.000 1.170 149 A CA 1.463 53.493 52.037 -0.012 0.000 0.636 149 A CB -0.666 18.320 19.000 -0.024 0.000 0.810 149 A HN 0.356 nan 8.150 nan 0.000 0.448 150 L N -0.905 120.303 121.223 -0.026 0.000 2.056 150 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 150 L C 3.093 179.953 176.870 -0.017 0.000 1.078 150 L CA 1.097 55.917 54.840 -0.033 0.000 0.749 150 L CB -0.507 41.541 42.059 -0.018 0.000 0.901 150 L HN 0.415 nan 8.230 nan 0.000 0.433 151 A N -0.281 122.540 122.820 0.002 0.000 1.933 151 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 151 A C 1.966 179.550 177.584 -0.001 0.000 1.175 151 A CA 2.123 54.166 52.037 0.010 0.000 0.628 151 A CB -0.657 18.355 19.000 0.020 0.000 0.814 151 A HN 0.438 nan 8.150 nan 0.000 0.444 152 D N -0.279 120.117 120.400 -0.007 0.000 2.178 152 D HA 0.006 4.645 4.640 -0.000 0.000 0.201 152 D C 1.800 178.083 176.300 -0.029 0.000 0.980 152 D CA 1.319 55.310 54.000 -0.014 0.000 0.842 152 D CB -0.136 40.655 40.800 -0.015 0.000 0.948 152 D HN 0.353 nan 8.370 nan 0.000 0.472 153 A N -0.799 121.994 122.820 -0.044 0.000 2.208 153 A HA 0.400 4.719 4.320 -0.000 0.000 0.209 153 A C 1.792 179.351 177.584 -0.042 0.000 1.161 153 A CA 0.967 52.967 52.037 -0.061 0.000 0.782 153 A CB -0.527 18.415 19.000 -0.096 0.000 0.816 153 A HN 0.424 nan 8.150 nan 0.000 0.477 154 G N -0.696 108.093 108.800 -0.018 0.000 2.176 154 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.252 154 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.252 154 G C 0.021 174.934 174.900 0.022 0.000 1.024 154 G CA 0.271 45.374 45.100 0.006 0.000 0.755 154 G HN 0.472 nan 8.290 nan 0.000 0.507 155 I N 1.652 122.226 120.570 0.006 0.000 2.396 155 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 155 I C -1.650 174.521 176.117 0.091 0.000 1.056 155 I CA -2.134 59.187 61.300 0.036 0.000 1.365 155 I CB 1.064 39.043 38.000 -0.035 0.000 1.407 155 I HN -0.103 nan 8.210 nan 0.000 0.509 156 P HA 0.177 nan 4.420 nan 0.000 0.264 156 P C -0.812 176.548 177.300 0.100 0.000 1.193 156 P CA 0.313 63.484 63.100 0.119 0.000 0.763 156 P CB 0.485 32.262 31.700 0.128 0.000 0.810 157 M N 1.930 121.571 119.600 0.068 0.000 2.593 157 M HA 0.376 4.856 4.480 -0.000 0.000 0.290 157 M C 1.291 177.620 176.300 0.048 0.000 1.244 157 M CA -0.781 54.554 55.300 0.058 0.000 0.857 157 M CB 2.702 35.334 32.600 0.054 0.000 1.738 157 M HN 0.159 nan 8.290 nan 0.000 0.461 158 R N 0.308 120.832 120.500 0.040 0.000 2.096 158 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 158 R C -0.062 176.265 176.300 0.045 0.000 1.127 158 R CA 1.251 57.371 56.100 0.034 0.000 0.968 158 R CB 0.020 30.335 30.300 0.024 0.000 0.861 158 R HN 0.597 nan 8.270 nan 0.000 0.440 159 D N -2.424 118.009 120.400 0.056 0.000 2.755 159 D HA 0.210 4.850 4.640 -0.000 0.000 0.277 159 D C -1.196 175.167 176.300 0.106 0.000 1.261 159 D CA -0.574 53.479 54.000 0.089 0.000 0.759 159 D CB 0.781 41.615 40.800 0.058 0.000 1.279 159 D HN -0.180 nan 8.370 nan 0.000 0.420 160 L N 0.873 122.207 121.223 0.186 0.000 2.466 160 L HA 0.457 4.797 4.340 -0.000 0.000 0.257 160 L C 0.327 177.284 176.870 0.145 0.000 1.189 160 L CA -0.524 54.425 54.840 0.181 0.000 0.813 160 L CB 0.431 42.632 42.059 0.236 0.000 1.118 160 L HN 0.334 nan 8.230 nan 0.000 0.471 161 I N 1.023 121.651 120.570 0.097 0.000 2.404 161 I HA 0.553 4.723 4.170 -0.000 0.000 0.293 161 I C -0.169 175.978 176.117 0.050 0.000 0.992 161 I CA -0.336 60.990 61.300 0.043 0.000 1.149 161 I CB 1.844 39.848 38.000 0.008 0.000 1.315 161 I HN 0.603 nan 8.210 nan 0.000 0.446 162 A N 4.302 127.137 122.820 0.025 0.000 2.393 162 A HA 0.933 5.253 4.320 -0.000 0.000 0.306 162 A C -0.464 177.104 177.584 -0.025 0.000 1.050 162 A CA -0.507 51.545 52.037 0.024 0.000 0.724 162 A CB 1.769 20.832 19.000 0.105 0.000 1.248 162 A HN 0.832 nan 8.150 nan 0.000 0.424 163 G N -0.328 108.440 108.800 -0.054 0.000 2.690 163 G HA2 0.781 4.740 3.960 -0.000 0.000 0.293 163 G HA3 0.781 4.740 3.960 -0.000 0.000 0.293 163 G C -1.110 173.760 174.900 -0.051 0.000 1.399 163 G CA -0.048 45.017 45.100 -0.058 0.000 0.890 163 G HN 1.843 nan 8.290 nan 0.000 0.485 164 V N -2.085 117.802 119.914 -0.045 0.000 3.087 164 V HA 0.881 5.000 4.120 -0.000 0.000 0.306 164 V C 0.126 176.186 176.094 -0.057 0.000 1.187 164 V CA -1.116 61.163 62.300 -0.034 0.000 0.999 164 V CB 1.323 33.143 31.823 -0.006 0.000 1.049 164 V HN 1.678 nan 8.190 nan 0.000 0.431 165 A N 2.183 124.974 122.820 -0.048 0.000 2.302 165 A HA 0.721 5.041 4.320 -0.000 0.000 0.295 165 A C -0.199 177.363 177.584 -0.037 0.000 1.235 165 A CA -0.331 51.670 52.037 -0.061 0.000 0.876 165 A CB 0.782 19.754 19.000 -0.048 0.000 1.133 165 A HN 1.500 nan 8.150 nan 0.000 0.533 166 V N 2.936 122.820 119.914 -0.050 0.000 2.716 166 V HA 0.900 5.020 4.120 -0.000 0.000 0.304 166 V C 0.610 176.696 176.094 -0.015 0.000 1.053 166 V CA 0.776 63.064 62.300 -0.019 0.000 0.984 166 V CB 1.810 33.627 31.823 -0.009 0.000 1.021 166 V HN 1.365 nan 8.190 nan 0.000 0.467 167 G N 3.758 112.564 108.800 0.009 0.000 2.682 167 G HA2 0.507 4.467 3.960 -0.000 0.000 0.303 167 G HA3 0.507 4.467 3.960 -0.000 0.000 0.303 167 G C -1.754 173.165 174.900 0.032 0.000 1.341 167 G CA -0.738 44.373 45.100 0.018 0.000 0.784 167 G HN 0.749 nan 8.290 nan 0.000 0.497 168 K N -0.383 120.040 120.400 0.038 0.000 2.426 168 K HA 0.678 4.998 4.320 -0.000 0.000 0.254 168 K C 0.464 177.093 176.600 0.049 0.000 0.936 168 K CA -0.249 56.065 56.287 0.044 0.000 0.801 168 K CB 1.845 34.374 32.500 0.048 0.000 1.139 168 K HN 0.595 nan 8.250 nan 0.000 0.424 169 A N 3.120 125.969 122.820 0.048 0.000 2.179 169 A HA 0.175 4.495 4.320 -0.000 0.000 0.224 169 A C -0.022 177.594 177.584 0.052 0.000 1.759 169 A CA 0.497 52.567 52.037 0.055 0.000 0.688 169 A CB -0.021 19.009 19.000 0.049 0.000 1.342 169 A HN 0.715 nan 8.150 nan 0.000 0.543 170 D N -0.818 119.606 120.400 0.039 0.000 3.018 170 D HA 0.435 5.075 4.640 -0.000 0.000 0.331 170 D C 0.652 176.969 176.300 0.029 0.000 1.334 170 D CA 0.815 54.834 54.000 0.032 0.000 0.900 170 D CB 0.198 41.011 40.800 0.021 0.000 1.059 170 D HN 0.744 nan 8.370 nan 0.000 0.498 171 G N -0.398 108.422 108.800 0.034 0.000 2.179 171 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 171 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 171 G C 0.349 175.268 174.900 0.032 0.000 0.977 171 G CA 0.097 45.216 45.100 0.032 0.000 0.641 171 G HN 0.370 nan 8.290 nan 0.000 0.533 172 V N 1.813 121.746 119.914 0.032 0.000 2.398 172 V HA 0.541 4.661 4.120 -0.000 0.000 0.286 172 V C 0.842 176.956 176.094 0.034 0.000 1.026 172 V CA -0.782 61.536 62.300 0.030 0.000 0.868 172 V CB 1.683 33.522 31.823 0.026 0.000 0.982 172 V HN 0.305 nan 8.190 nan 0.000 0.443 173 I N 6.610 127.200 120.570 0.033 0.000 2.452 173 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 173 I C 0.085 176.220 176.117 0.030 0.000 1.079 173 I CA 0.455 61.775 61.300 0.034 0.000 1.387 173 I CB 0.350 38.371 38.000 0.035 0.000 1.404 173 I HN 0.591 nan 8.210 nan 0.000 0.522 174 I N 4.634 125.223 120.570 0.031 0.000 2.892 174 I HA 0.624 4.794 4.170 -0.000 0.000 0.306 174 I C -1.248 174.886 176.117 0.028 0.000 1.078 174 I CA -1.200 60.119 61.300 0.031 0.000 1.032 174 I CB 2.111 40.132 38.000 0.034 0.000 1.229 174 I HN 0.315 nan 8.210 nan 0.000 0.435 175 L N 3.813 125.054 121.223 0.031 0.000 2.313 175 L HA 0.569 4.909 4.340 -0.000 0.000 0.283 175 L C -0.810 176.081 176.870 0.036 0.000 1.013 175 L CA 0.381 55.239 54.840 0.031 0.000 0.816 175 L CB 1.019 43.099 42.059 0.035 0.000 1.236 175 L HN 0.833 nan 8.230 nan 0.000 0.419 176 D N 3.785 124.203 120.400 0.030 0.000 4.161 176 D HA -0.164 4.476 4.640 -0.000 0.000 0.246 176 D C -1.287 175.037 176.300 0.039 0.000 1.064 176 D CA 0.671 54.693 54.000 0.036 0.000 1.187 176 D CB -0.399 40.435 40.800 0.056 0.000 0.871 176 D HN 0.530 nan 8.370 nan 0.000 0.413 177 L N 2.396 123.637 121.223 0.030 0.000 2.395 177 L HA 0.349 4.689 4.340 -0.000 0.000 0.269 177 L C 1.543 178.438 176.870 0.041 0.000 1.133 177 L CA -0.604 54.256 54.840 0.034 0.000 0.812 177 L CB 0.530 42.605 42.059 0.025 0.000 1.125 177 L HN 0.334 nan 8.230 nan 0.000 0.452 178 N N 0.901 119.631 118.700 0.050 0.000 2.371 178 N HA -0.059 4.681 4.740 -0.000 0.000 0.243 178 N C 0.971 176.511 175.510 0.051 0.000 1.287 178 N CA -0.302 52.782 53.050 0.055 0.000 0.911 178 N CB 0.973 39.500 38.487 0.068 0.000 1.142 178 N HN 0.625 nan 8.380 nan 0.000 0.451 179 E N 0.249 120.479 120.200 0.050 0.000 2.118 179 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 179 E C 1.109 177.745 176.600 0.060 0.000 0.992 179 E CA 1.400 57.824 56.400 0.039 0.000 0.804 179 E CB 0.035 29.757 29.700 0.036 0.000 0.741 179 E HN 0.622 nan 8.360 nan 0.000 0.458 180 T N 0.915 115.535 114.554 0.111 0.000 2.635 180 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 180 T C 1.674 176.514 174.700 0.234 0.000 1.040 180 T CA 1.759 63.989 62.100 0.216 0.000 1.156 180 T CB -0.314 68.667 68.868 0.189 0.000 0.863 180 T HN 0.278 nan 8.240 nan 0.000 0.430 181 E N 0.544 120.830 120.200 0.144 0.000 2.110 181 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 181 E C 2.164 178.815 176.600 0.086 0.000 0.988 181 E CA 0.916 57.390 56.400 0.123 0.000 0.804 181 E CB -0.104 29.645 29.700 0.081 0.000 0.745 181 E HN 0.338 nan 8.360 nan 0.000 0.458 182 D N 0.588 121.013 120.400 0.042 0.000 2.084 182 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 182 D C 1.898 178.163 176.300 -0.059 0.000 0.990 182 D CA 1.059 55.055 54.000 -0.006 0.000 0.826 182 D CB -0.064 40.725 40.800 -0.018 0.000 0.971 182 D HN 0.107 nan 8.370 nan 0.000 0.453 183 M N -1.382 118.144 119.600 -0.125 0.000 2.279 183 M HA -0.143 4.337 4.480 -0.000 0.000 0.264 183 M C 0.981 176.971 176.300 -0.516 0.000 1.062 183 M CA 1.347 56.423 55.300 -0.373 0.000 1.099 183 M CB -0.022 32.269 32.600 -0.515 0.000 1.394 183 M HN 0.129 nan 8.290 nan 0.000 0.426 184 W N -0.741 120.563 121.300 0.006 0.000 2.871 184 W HA 0.326 4.985 4.660 -0.000 0.000 0.340 184 W C 1.087 177.610 176.519 0.007 0.000 1.058 184 W CA -0.445 56.904 57.345 0.006 0.000 1.633 184 W CB -0.162 29.302 29.460 0.007 0.000 1.067 184 W HN 0.091 nan 8.180 nan 0.000 0.554 185 G N 0.776 109.679 108.800 0.173 0.000 2.606 185 G HA2 0.124 4.084 3.960 -0.000 0.000 0.252 185 G HA3 0.124 4.084 3.960 -0.000 0.000 0.252 185 G C 0.298 175.245 174.900 0.078 0.000 1.206 185 G CA -0.195 44.973 45.100 0.114 0.000 0.861 185 G HN 0.099 nan 8.290 nan 0.000 0.561 186 E N -0.389 119.851 120.200 0.065 0.000 2.230 186 E HA 0.331 4.681 4.350 -0.000 0.000 0.192 186 E C 1.024 177.644 176.600 0.034 0.000 0.987 186 E CA 1.079 57.508 56.400 0.049 0.000 0.841 186 E CB 0.390 30.119 29.700 0.049 0.000 0.783 186 E HN 0.597 nan 8.360 nan 0.000 0.481 187 A N 0.328 123.167 122.820 0.032 0.000 2.574 187 A HA 0.574 4.894 4.320 -0.000 0.000 0.297 187 A C -1.768 175.822 177.584 0.011 0.000 1.062 187 A CA -0.740 51.310 52.037 0.022 0.000 0.686 187 A CB 1.631 20.653 19.000 0.037 0.000 1.285 187 A HN -0.044 nan 8.150 nan 0.000 0.403 188 D N 1.287 121.683 120.400 -0.007 0.000 2.602 188 D HA 0.438 5.078 4.640 -0.000 0.000 0.245 188 D C -1.151 175.118 176.300 -0.052 0.000 1.325 188 D CA 0.037 54.022 54.000 -0.026 0.000 0.952 188 D CB 1.111 41.892 40.800 -0.031 0.000 1.317 188 D HN 0.500 nan 8.370 nan 0.000 0.577 189 M N 5.698 125.251 119.600 -0.078 0.000 1.986 189 M HA 0.366 4.845 4.480 -0.000 0.000 0.247 189 M C -2.766 173.393 176.300 -0.235 0.000 0.851 189 M CA -1.728 53.478 55.300 -0.156 0.000 0.785 189 M CB 1.724 34.244 32.600 -0.132 0.000 1.554 189 M HN 0.043 nan 8.290 nan 0.000 0.361 190 P HA 0.253 nan 4.420 nan 0.000 0.271 190 P C -1.097 175.999 177.300 -0.340 0.000 1.220 190 P CA 0.310 63.282 63.100 -0.213 0.000 0.768 190 P CB 0.732 32.338 31.700 -0.156 0.000 0.848 191 I N 2.197 122.603 120.570 -0.274 0.000 2.582 191 I HA 0.639 4.808 4.170 -0.000 0.000 0.292 191 I C -0.336 175.726 176.117 -0.092 0.000 1.066 191 I CA -0.904 60.237 61.300 -0.265 0.000 1.053 191 I CB 2.365 40.211 38.000 -0.258 0.000 1.241 191 I HN 0.297 nan 8.210 nan 0.000 0.421 192 A N 7.503 130.306 122.820 -0.028 0.000 2.422 192 A HA 0.968 5.288 4.320 -0.000 0.000 0.302 192 A C -0.768 176.833 177.584 0.028 0.000 1.041 192 A CA -0.590 51.439 52.037 -0.012 0.000 0.708 192 A CB 1.664 20.644 19.000 -0.034 0.000 1.257 192 A HN 0.702 nan 8.150 nan 0.000 0.414 193 M N 1.543 121.143 119.600 0.000 0.000 2.691 193 M HA 0.530 5.010 4.480 -0.000 0.000 0.293 193 M C -0.763 175.500 176.300 -0.062 0.000 1.259 193 M CA -0.497 54.795 55.300 -0.013 0.000 0.827 193 M CB 2.088 34.669 32.600 -0.032 0.000 1.753 193 M HN 0.591 nan 8.290 nan 0.000 0.465 194 M N 1.874 121.431 119.600 -0.070 0.000 2.365 194 M HA 0.242 4.722 4.480 -0.000 0.000 0.350 194 M C -1.962 174.206 176.300 -0.219 0.000 1.274 194 M CA -1.592 53.641 55.300 -0.112 0.000 1.252 194 M CB 0.441 33.014 32.600 -0.045 0.000 1.297 194 M HN 0.273 nan 8.290 nan 0.000 0.438 195 P HA -0.106 nan 4.420 nan 0.000 0.218 195 P C 1.102 178.160 177.300 -0.405 0.000 1.148 195 P CA 1.281 64.057 63.100 -0.539 0.000 0.822 195 P CB 0.287 31.346 31.700 -1.068 0.000 0.784 196 S N -1.056 114.416 115.700 -0.380 0.000 2.406 196 S HA 0.005 4.475 4.470 -0.000 0.000 0.228 196 S C 1.578 176.133 174.600 -0.075 0.000 1.020 196 S CA 0.909 59.036 58.200 -0.121 0.000 0.965 196 S CB -0.745 62.473 63.200 0.029 0.000 0.798 196 S HN 0.134 nan 8.310 nan 0.000 0.488 197 L N 0.814 121.988 121.223 -0.083 0.000 2.567 197 L HA 0.237 4.577 4.340 -0.000 0.000 0.225 197 L C -0.058 176.782 176.870 -0.051 0.000 1.119 197 L CA -0.002 54.809 54.840 -0.047 0.000 0.871 197 L CB -0.553 41.488 42.059 -0.030 0.000 1.036 197 L HN 0.265 nan 8.230 nan 0.000 0.459 198 N N 0.502 119.155 118.700 -0.078 0.000 2.727 198 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 198 N C -0.446 175.048 175.510 -0.027 0.000 1.048 198 N CA 0.222 53.233 53.050 -0.065 0.000 0.714 198 N CB -0.564 37.886 38.487 -0.062 0.000 0.959 198 N HN 0.307 nan 8.380 nan 0.000 0.544 199 Q N 0.587 120.373 119.800 -0.023 0.000 2.333 199 Q HA 0.386 4.725 4.340 -0.000 0.000 0.265 199 Q C -0.329 175.691 176.000 0.034 0.000 0.989 199 Q CA -0.526 55.282 55.803 0.008 0.000 0.842 199 Q CB 2.095 30.834 28.738 0.000 0.000 1.262 199 Q HN 0.087 nan 8.270 nan 0.000 0.451 200 V N 2.511 122.473 119.914 0.081 0.000 2.530 200 V HA 0.123 4.243 4.120 -0.000 0.000 0.282 200 V C 1.109 177.258 176.094 0.093 0.000 1.048 200 V CA 0.333 62.712 62.300 0.132 0.000 0.997 200 V CB 1.291 33.261 31.823 0.244 0.000 0.987 200 V HN 0.844 nan 8.190 nan 0.000 0.477 201 T N 4.196 118.798 114.554 0.079 0.000 3.038 201 T HA 0.316 4.666 4.350 -0.000 0.000 0.244 201 T C 0.125 174.855 174.700 0.050 0.000 1.016 201 T CA 0.293 62.421 62.100 0.047 0.000 1.098 201 T CB 0.127 69.008 68.868 0.022 0.000 0.954 201 T HN 0.394 nan 8.240 nan 0.000 0.469 202 L N 0.994 122.253 121.223 0.061 0.000 2.408 202 L HA 0.700 5.040 4.340 -0.000 0.000 0.268 202 L C -2.038 174.900 176.870 0.113 0.000 0.986 202 L CA -1.036 53.834 54.840 0.050 0.000 0.820 202 L CB 2.225 44.274 42.059 -0.017 0.000 1.303 202 L HN 0.152 nan 8.230 nan 0.000 0.411 203 F N 3.745 123.672 119.950 -0.038 0.000 2.653 203 F HA 0.485 5.012 4.527 -0.000 0.000 0.327 203 F C -0.974 174.792 175.800 -0.056 0.000 1.195 203 F CA -0.125 57.846 58.000 -0.048 0.000 0.993 203 F CB 1.580 40.546 39.000 -0.056 0.000 1.259 203 F HN 0.474 nan 8.300 nan 0.000 0.478 204 Q N 4.847 124.597 119.800 -0.083 0.000 2.416 204 Q HA 0.679 5.019 4.340 -0.000 0.000 0.281 204 Q C -2.033 173.920 176.000 -0.079 0.000 1.067 204 Q CA -1.281 54.517 55.803 -0.008 0.000 0.809 204 Q CB 3.536 32.242 28.738 -0.052 0.000 1.418 204 Q HN 0.615 nan 8.270 nan 0.000 0.411 205 L N 2.155 123.380 121.223 0.003 0.000 2.439 205 L HA 0.508 4.847 4.340 -0.000 0.000 0.270 205 L C -1.847 175.014 176.870 -0.015 0.000 0.972 205 L CA -0.181 54.653 54.840 -0.010 0.000 0.836 205 L CB 1.685 43.772 42.059 0.047 0.000 1.255 205 L HN 0.739 nan 8.230 nan 0.000 0.404 206 N N 3.731 122.415 118.700 -0.027 0.000 2.362 206 N HA 0.944 5.684 4.740 -0.000 0.000 0.298 206 N C 0.118 175.618 175.510 -0.016 0.000 1.048 206 N CA 0.014 53.049 53.050 -0.025 0.000 0.858 206 N CB 2.157 40.623 38.487 -0.035 0.000 1.218 206 N HN 1.019 nan 8.380 nan 0.000 0.488 207 G N 0.009 108.801 108.800 -0.012 0.000 2.358 207 G HA2 0.136 4.096 3.960 -0.000 0.000 0.198 207 G HA3 0.136 4.096 3.960 -0.000 0.000 0.198 207 G C -1.284 173.618 174.900 0.003 0.000 1.220 207 G CA -0.323 44.776 45.100 -0.002 0.000 1.187 207 G HN 0.915 nan 8.290 nan 0.000 0.544 208 S N -0.488 115.221 115.700 0.015 0.000 2.546 208 S HA 0.802 5.272 4.470 -0.000 0.000 0.272 208 S C -0.617 174.003 174.600 0.034 0.000 1.140 208 S CA -0.272 57.938 58.200 0.017 0.000 0.920 208 S CB 0.966 64.176 63.200 0.015 0.000 1.083 208 S HN 0.763 nan 8.310 nan 0.000 0.476 209 M N 2.605 122.228 119.600 0.037 0.000 2.471 209 M HA 0.291 4.771 4.480 -0.000 0.000 0.284 209 M C -0.408 175.927 176.300 0.059 0.000 1.203 209 M CA -0.680 54.659 55.300 0.066 0.000 0.915 209 M CB 2.492 35.162 32.600 0.117 0.000 1.734 209 M HN 0.752 nan 8.290 nan 0.000 0.485 210 T N -1.652 112.946 114.554 0.072 0.000 2.868 210 T HA 0.347 4.697 4.350 -0.000 0.000 0.292 210 T C -2.208 172.562 174.700 0.117 0.000 1.028 210 T CA -1.363 60.778 62.100 0.068 0.000 1.059 210 T CB 0.684 69.589 68.868 0.061 0.000 0.991 210 T HN 0.341 nan 8.240 nan 0.000 0.531 211 P HA -0.111 nan 4.420 nan 0.000 0.216 211 P C 1.076 178.525 177.300 0.248 0.000 1.154 211 P CA 1.079 64.287 63.100 0.179 0.000 0.865 211 P CB 0.019 31.783 31.700 0.107 0.000 0.789 212 D N -0.604 119.886 120.400 0.150 0.000 2.097 212 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 212 D C 1.934 178.306 176.300 0.119 0.000 0.989 212 D CA 1.136 55.207 54.000 0.118 0.000 0.827 212 D CB -0.525 40.321 40.800 0.077 0.000 0.966 212 D HN 0.302 nan 8.370 nan 0.000 0.456 213 E N -0.311 119.964 120.200 0.124 0.000 2.085 213 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 213 E C 1.955 178.646 176.600 0.153 0.000 0.994 213 E CA 0.558 57.026 56.400 0.115 0.000 0.801 213 E CB -0.245 29.518 29.700 0.104 0.000 0.743 213 E HN 0.264 nan 8.360 nan 0.000 0.453 214 F N 1.790 121.779 119.950 0.064 0.000 2.095 214 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 214 F C 2.228 178.116 175.800 0.146 0.000 1.104 214 F CA 1.647 59.696 58.000 0.081 0.000 1.232 214 F CB -0.096 38.937 39.000 0.055 0.000 0.987 214 F HN -0.226 nan 8.300 nan 0.000 0.475 215 R N -0.100 120.338 120.500 -0.103 0.000 2.075 215 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 215 R C 2.389 178.657 176.300 -0.052 0.000 1.126 215 R CA 1.827 57.836 56.100 -0.153 0.000 0.963 215 R CB -0.369 29.941 30.300 0.017 0.000 0.858 215 R HN 0.469 nan 8.270 nan 0.000 0.435 216 Q N -0.459 119.340 119.800 -0.002 0.000 2.050 216 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 216 Q C 2.173 178.181 176.000 0.014 0.000 0.980 216 Q CA 1.703 57.511 55.803 0.008 0.000 0.840 216 Q CB -0.153 28.600 28.738 0.025 0.000 0.898 216 Q HN 0.364 nan 8.270 nan 0.000 0.424 217 A N 0.626 123.461 122.820 0.024 0.000 1.902 217 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 217 A C 1.875 179.505 177.584 0.077 0.000 1.181 217 A CA 1.113 53.173 52.037 0.038 0.000 0.623 217 A CB -0.760 18.267 19.000 0.044 0.000 0.818 217 A HN 0.418 nan 8.150 nan 0.000 0.443 218 F N 1.534 121.373 119.950 -0.184 0.000 2.126 218 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 218 F C 1.751 177.485 175.800 -0.110 0.000 1.096 218 F CA 1.763 59.654 58.000 -0.181 0.000 1.255 218 F CB -0.668 38.109 39.000 -0.371 0.000 0.997 218 F HN 0.282 nan 8.300 nan 0.000 0.479 219 D N 0.054 120.427 120.400 -0.044 0.000 2.117 219 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 219 D C 2.347 178.611 176.300 -0.061 0.000 0.987 219 D CA 1.032 54.959 54.000 -0.121 0.000 0.829 219 D CB -0.597 40.150 40.800 -0.088 0.000 0.961 219 D HN 0.289 nan 8.370 nan 0.000 0.460 220 L N 0.807 122.023 121.223 -0.012 0.000 2.093 220 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 220 L C 2.124 178.998 176.870 0.007 0.000 1.085 220 L CA 1.394 56.234 54.840 0.001 0.000 0.755 220 L CB -0.638 41.429 42.059 0.014 0.000 0.904 220 L HN -0.046 nan 8.230 nan 0.000 0.435 221 A N -1.229 121.608 122.820 0.028 0.000 1.902 221 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 221 A C 2.251 179.840 177.584 0.009 0.000 1.181 221 A CA 1.931 53.988 52.037 0.033 0.000 0.623 221 A CB -1.041 18.008 19.000 0.082 0.000 0.818 221 A HN 0.282 nan 8.150 nan 0.000 0.443 222 V N 0.542 120.440 119.914 -0.026 0.000 2.287 222 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 222 V C 2.456 178.523 176.094 -0.045 0.000 1.053 222 V CA 2.413 64.673 62.300 -0.067 0.000 1.027 222 V CB -0.756 30.977 31.823 -0.150 0.000 0.646 222 V HN 0.578 nan 8.190 nan 0.000 0.447 223 K N 0.395 120.774 120.400 -0.035 0.000 2.057 223 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 223 K C 2.311 178.909 176.600 -0.003 0.000 1.049 223 K CA 1.540 57.817 56.287 -0.017 0.000 0.931 223 K CB -0.727 31.768 32.500 -0.010 0.000 0.714 223 K HN 0.547 nan 8.250 nan 0.000 0.440 224 G N 1.921 110.723 108.800 0.003 0.000 2.421 224 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 224 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 224 G C 1.576 176.477 174.900 0.002 0.000 1.171 224 G CA 0.701 45.807 45.100 0.010 0.000 0.775 224 G HN 0.127 nan 8.290 nan 0.000 0.543 225 I N 1.131 121.700 120.570 -0.000 0.000 2.208 225 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 225 I C 2.484 178.613 176.117 0.021 0.000 1.097 225 I CA 0.964 62.264 61.300 0.001 0.000 1.363 225 I CB -0.168 37.820 38.000 -0.020 0.000 1.051 225 I HN 0.084 nan 8.210 nan 0.000 0.413 226 N N 0.710 119.415 118.700 0.008 0.000 2.205 226 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 226 N C 1.851 177.399 175.510 0.063 0.000 1.015 226 N CA 1.417 54.496 53.050 0.048 0.000 0.862 226 N CB -0.254 38.243 38.487 0.017 0.000 0.986 226 N HN 0.400 nan 8.380 nan 0.000 0.429 227 I N 0.695 121.264 120.570 -0.001 0.000 2.233 227 I HA -0.155 4.015 4.170 -0.000 0.000 0.243 227 I C 1.985 178.021 176.117 -0.136 0.000 1.093 227 I CA 0.683 61.934 61.300 -0.082 0.000 1.380 227 I CB -0.152 37.778 38.000 -0.117 0.000 1.067 227 I HN -0.019 nan 8.210 nan 0.000 0.413 228 I N -0.134 120.391 120.570 -0.076 0.000 2.264 228 I HA -0.353 3.817 4.170 -0.000 0.000 0.248 228 I C 2.606 178.758 176.117 0.058 0.000 1.111 228 I CA 1.565 62.848 61.300 -0.027 0.000 1.382 228 I CB -0.475 37.562 38.000 0.063 0.000 1.060 228 I HN 0.225 nan 8.210 nan 0.000 0.418 229 Y N 2.276 122.550 120.300 -0.044 0.000 2.128 229 Y HA -0.283 4.267 4.550 -0.000 0.000 0.284 229 Y C 2.427 178.307 175.900 -0.034 0.000 1.154 229 Y CA 1.626 59.712 58.100 -0.023 0.000 1.149 229 Y CB -0.515 37.932 38.460 -0.022 0.000 0.976 229 Y HN 0.213 nan 8.280 nan 0.000 0.505 230 N N 0.335 118.979 118.700 -0.093 0.000 2.166 230 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 230 N C 1.950 177.356 175.510 -0.173 0.000 1.019 230 N CA 1.675 54.620 53.050 -0.175 0.000 0.856 230 N CB -0.488 37.945 38.487 -0.090 0.000 0.993 230 N HN 0.418 nan 8.380 nan 0.000 0.426 231 L N 1.330 122.456 121.223 -0.161 0.000 2.056 231 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 231 L C 2.201 178.995 176.870 -0.128 0.000 1.078 231 L CA 1.036 55.779 54.840 -0.161 0.000 0.749 231 L CB -0.364 41.559 42.059 -0.227 0.000 0.901 231 L HN 0.145 nan 8.230 nan 0.000 0.433 232 E N -0.083 120.063 120.200 -0.089 0.000 2.051 232 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 232 E C 2.365 178.895 176.600 -0.116 0.000 0.991 232 E CA 0.855 57.227 56.400 -0.047 0.000 0.799 232 E CB -0.095 29.627 29.700 0.037 0.000 0.748 232 E HN 0.336 nan 8.360 nan 0.000 0.449 233 R N 0.685 121.047 120.500 -0.231 0.000 2.103 233 R HA -0.191 4.149 4.340 -0.000 0.000 0.242 233 R C 2.301 178.522 176.300 -0.131 0.000 1.142 233 R CA 1.436 57.400 56.100 -0.227 0.000 0.960 233 R CB -0.208 29.892 30.300 -0.333 0.000 0.858 233 R HN 0.099 nan 8.270 nan 0.000 0.439 234 E N 0.459 120.589 120.200 -0.117 0.000 2.106 234 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 234 E C 1.686 178.252 176.600 -0.057 0.000 0.984 234 E CA 1.402 57.758 56.400 -0.074 0.000 0.806 234 E CB -0.147 29.513 29.700 -0.066 0.000 0.750 234 E HN 0.305 nan 8.360 nan 0.000 0.458 235 A N 0.196 122.974 122.820 -0.071 0.000 1.972 235 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 235 A C 2.066 179.634 177.584 -0.026 0.000 1.169 235 A CA 1.224 53.227 52.037 -0.056 0.000 0.635 235 A CB -0.585 18.367 19.000 -0.079 0.000 0.810 235 A HN 0.340 nan 8.150 nan 0.000 0.446 236 L N -0.575 120.628 121.223 -0.033 0.000 2.093 236 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 236 L C 2.289 179.151 176.870 -0.013 0.000 1.085 236 L CA 2.042 56.869 54.840 -0.021 0.000 0.755 236 L CB -0.426 41.613 42.059 -0.033 0.000 0.904 236 L HN 0.344 nan 8.230 nan 0.000 0.435 237 K N -1.435 118.954 120.400 -0.018 0.000 2.067 237 K HA 0.014 4.333 4.320 -0.000 0.000 0.203 237 K C 1.937 178.540 176.600 0.004 0.000 1.048 237 K CA 1.318 57.600 56.287 -0.009 0.000 0.954 237 K CB -0.083 32.409 32.500 -0.015 0.000 0.737 237 K HN 0.365 nan 8.250 nan 0.000 0.444 238 S N -0.168 115.539 115.700 0.011 0.000 2.535 238 S HA 0.185 4.655 4.470 -0.000 0.000 0.214 238 S C 0.553 175.188 174.600 0.060 0.000 0.980 238 S CA -0.012 58.208 58.200 0.034 0.000 0.907 238 S CB 0.353 63.579 63.200 0.044 0.000 0.790 238 S HN 0.100 nan 8.310 nan 0.000 0.510 239 K N -1.077 119.352 120.400 0.048 0.000 3.572 239 K HA -0.202 4.117 4.320 -0.000 0.000 0.306 239 K C -0.637 176.045 176.600 0.137 0.000 1.286 239 K CA 1.671 57.999 56.287 0.068 0.000 1.010 239 K CB -1.924 30.613 32.500 0.061 0.000 1.268 239 K HN 0.744 nan 8.250 nan 0.000 0.438 240 Y N -1.157 119.126 120.300 -0.028 0.000 2.399 240 Y HA 0.533 5.083 4.550 -0.000 0.000 0.327 240 Y C -1.498 174.381 175.900 -0.036 0.000 1.111 240 Y CA -0.952 57.128 58.100 -0.033 0.000 1.047 240 Y CB 1.788 40.235 38.460 -0.023 0.000 1.259 240 Y HN -0.232 nan 8.280 nan 0.000 0.434 241 V N 5.830 125.420 119.914 -0.539 0.000 2.733 241 V HA 0.412 4.532 4.120 -0.000 0.000 0.306 241 V C -1.104 174.709 176.094 -0.469 0.000 1.084 241 V CA -0.825 61.266 62.300 -0.349 0.000 0.905 241 V CB 2.107 33.805 31.823 -0.209 0.000 1.010 241 V HN 0.769 nan 8.190 nan 0.000 0.424 242 E N 3.541 123.601 120.200 -0.234 0.000 2.199 242 E HA 0.600 4.950 4.350 -0.000 0.000 0.269 242 E C -1.685 174.946 176.600 0.051 0.000 0.899 242 E CA -0.591 55.738 56.400 -0.118 0.000 0.772 242 E CB 2.825 32.501 29.700 -0.041 0.000 1.155 242 E HN 0.519 nan 8.360 nan 0.000 0.408 243 F N 1.918 121.801 119.950 -0.112 0.000 2.612 243 F HA 0.429 4.956 4.527 -0.000 0.000 0.332 243 F C -0.342 175.432 175.800 -0.044 0.000 1.167 243 F CA -0.593 57.366 58.000 -0.068 0.000 0.970 243 F CB 0.513 39.470 39.000 -0.072 0.000 1.234 243 F HN 0.373 nan 8.300 nan 0.000 0.453 244 K N 4.406 124.477 120.400 -0.548 0.000 2.295 244 K HA 0.312 4.631 4.320 -0.000 0.000 0.270 244 K C 0.052 176.182 176.600 -0.784 0.000 1.011 244 K CA -0.335 55.670 56.287 -0.471 0.000 0.953 244 K CB 0.070 32.391 32.500 -0.298 0.000 0.956 244 K HN 0.801 nan 8.250 nan 0.000 0.477 245 E N 1.302 121.282 120.200 -0.367 0.000 2.502 245 E HA 0.119 4.469 4.350 -0.000 0.000 0.261 245 E C 0.086 176.542 176.600 -0.241 0.000 0.974 245 E CA 0.656 56.927 56.400 -0.216 0.000 0.936 245 E CB 0.175 29.837 29.700 -0.063 0.000 0.926 245 E HN 0.737 nan 8.360 nan 0.000 0.459 246 E N 0.497 120.649 120.200 -0.079 0.000 2.429 246 E HA 0.457 4.807 4.350 -0.000 0.000 0.280 246 E C -0.598 176.062 176.600 0.101 0.000 1.068 246 E CA -1.165 55.233 56.400 -0.004 0.000 0.837 246 E CB 0.542 30.214 29.700 -0.047 0.000 1.357 246 E HN 0.415 nan 8.360 nan 0.000 0.455 247 G N 0.635 109.476 108.800 0.069 0.000 2.483 247 G HA2 0.361 4.321 3.960 -0.000 0.000 0.248 247 G HA3 0.361 4.321 3.960 -0.000 0.000 0.248 247 G C 0.154 175.106 174.900 0.086 0.000 1.248 247 G CA -0.436 44.705 45.100 0.068 0.000 0.838 247 G HN 0.282 nan 8.290 nan 0.000 0.566 248 V N 0.000 119.955 119.914 0.069 0.000 2.409 248 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 248 V CA 0.000 62.334 62.300 0.057 0.000 1.235 248 V CB 0.000 31.847 31.823 0.040 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556