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 2c38_1_H 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 0.000 176.360 176.600 -0.399 0.000 1.382 8 E CA 0.000 56.323 56.400 -0.128 0.000 0.976 8 E CB 0.000 29.632 29.700 -0.113 0.000 0.812 9 R N 3.718 123.940 120.500 -0.464 0.000 2.291 9 R HA 0.321 4.660 4.340 -0.000 0.000 0.333 9 R C -1.864 174.061 176.300 -0.625 0.000 1.082 9 R CA -1.308 54.310 56.100 -0.804 0.000 0.948 9 R CB 0.275 30.332 30.300 -0.405 0.000 1.009 9 R HN 0.258 nan 8.270 nan 0.000 0.460 10 P HA 0.206 nan 4.420 nan 0.000 0.286 10 P C -1.019 176.097 177.300 -0.306 0.000 1.261 10 P CA -0.647 62.195 63.100 -0.431 0.000 0.821 10 P CB 1.207 32.683 31.700 -0.373 0.000 1.013 11 K N 2.188 122.486 120.400 -0.171 0.000 2.297 11 K HA 0.210 4.530 4.320 -0.000 0.000 0.286 11 K C 0.518 177.084 176.600 -0.058 0.000 1.053 11 K CA -0.347 55.880 56.287 -0.101 0.000 0.940 11 K CB 0.365 32.823 32.500 -0.071 0.000 1.019 11 K HN 0.381 nan 8.250 nan 0.000 0.475 12 L N 4.534 125.742 121.223 -0.025 0.000 2.554 12 L HA 0.225 4.565 4.340 -0.000 0.000 0.225 12 L C 0.170 177.050 176.870 0.017 0.000 1.104 12 L CA 0.210 55.057 54.840 0.013 0.000 0.866 12 L CB 0.211 42.302 42.059 0.053 0.000 1.047 12 L HN 0.508 nan 8.230 nan 0.000 0.468 13 I N 0.256 120.831 120.570 0.008 0.000 2.439 13 I HA 0.266 4.435 4.170 -0.000 0.000 0.285 13 I C -0.157 175.960 176.117 -0.000 0.000 1.021 13 I CA -0.207 61.098 61.300 0.009 0.000 1.091 13 I CB 1.595 39.603 38.000 0.013 0.000 1.242 13 I HN -0.061 nan 8.210 nan 0.000 0.439 14 L N 4.093 125.316 121.223 -0.000 0.000 2.600 14 L HA 0.410 4.750 4.340 -0.000 0.000 0.221 14 L C 0.646 177.514 176.870 -0.003 0.000 1.197 14 L CA -0.523 54.314 54.840 -0.005 0.000 0.838 14 L CB 0.156 42.212 42.059 -0.005 0.000 1.474 14 L HN 0.469 nan 8.230 nan 0.000 0.514 15 D N -0.672 119.725 120.400 -0.004 0.000 2.317 15 D HA -0.101 4.539 4.640 -0.000 0.000 0.211 15 D C 0.434 176.733 176.300 -0.001 0.000 0.966 15 D CA 0.681 54.679 54.000 -0.003 0.000 0.876 15 D CB -0.217 40.580 40.800 -0.005 0.000 0.927 15 D HN 0.597 nan 8.370 nan 0.000 0.519 16 D N -0.989 119.411 120.400 -0.000 0.000 2.460 16 D HA 0.238 4.878 4.640 -0.000 0.000 0.229 16 D C 1.551 177.853 176.300 0.003 0.000 1.170 16 D CA -0.110 53.891 54.000 0.001 0.000 0.827 16 D CB -0.208 40.592 40.800 0.000 0.000 0.973 16 D HN 0.090 nan 8.370 nan 0.000 0.496 17 G N 0.076 108.879 108.800 0.004 0.000 2.205 17 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.269 17 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.269 17 G C 0.437 175.343 174.900 0.010 0.000 0.977 17 G CA 0.714 45.818 45.100 0.007 0.000 0.652 17 G HN 0.492 nan 8.290 nan 0.000 0.539 18 K N 0.223 120.628 120.400 0.008 0.000 2.126 18 K HA 0.569 4.889 4.320 -0.000 0.000 0.257 18 K C 1.254 177.861 176.600 0.013 0.000 1.007 18 K CA -0.658 55.636 56.287 0.011 0.000 0.928 18 K CB 0.651 33.156 32.500 0.008 0.000 1.013 18 K HN 0.273 nan 8.250 nan 0.000 0.473 19 R N -0.409 120.101 120.500 0.017 0.000 2.517 19 R HA 0.090 4.430 4.340 -0.000 0.000 0.250 19 R C 1.587 177.899 176.300 0.020 0.000 1.213 19 R CA -0.033 56.080 56.100 0.022 0.000 1.146 19 R CB 0.192 30.510 30.300 0.030 0.000 1.279 19 R HN 0.782 nan 8.270 nan 0.000 0.597 20 T N -1.302 113.267 114.554 0.025 0.000 2.833 20 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 20 T C 1.070 175.784 174.700 0.023 0.000 1.054 20 T CA 1.552 63.666 62.100 0.023 0.000 1.135 20 T CB -0.322 68.566 68.868 0.034 0.000 0.869 20 T HN 0.693 nan 8.240 nan 0.000 0.466 21 D N 0.927 121.344 120.400 0.028 0.000 2.328 21 D HA 0.261 4.900 4.640 -0.000 0.000 0.221 21 D C 1.531 177.841 176.300 0.018 0.000 1.072 21 D CA 0.353 54.368 54.000 0.025 0.000 0.850 21 D CB -0.718 40.101 40.800 0.031 0.000 0.922 21 D HN 0.583 nan 8.370 nan 0.000 0.516 22 G N 0.442 109.251 108.800 0.015 0.000 2.143 22 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.249 22 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.249 22 G C 0.203 175.110 174.900 0.011 0.000 0.981 22 G CA -0.161 44.945 45.100 0.010 0.000 0.665 22 G HN 0.442 nan 8.290 nan 0.000 0.528 23 R N 0.399 120.909 120.500 0.017 0.000 2.459 23 R HA 0.458 4.798 4.340 -0.000 0.000 0.281 23 R C 0.729 177.042 176.300 0.021 0.000 1.050 23 R CA -0.407 55.705 56.100 0.020 0.000 1.055 23 R CB 0.749 31.067 30.300 0.030 0.000 1.045 23 R HN 0.220 nan 8.270 nan 0.000 0.495 24 K N 2.594 123.006 120.400 0.021 0.000 2.219 24 K HA 0.062 4.381 4.320 -0.000 0.000 0.258 24 K C -1.610 175.006 176.600 0.026 0.000 1.008 24 K CA -1.469 54.831 56.287 0.021 0.000 0.928 24 K CB 0.493 33.004 32.500 0.019 0.000 0.983 24 K HN 0.268 nan 8.250 nan 0.000 0.484 25 P HA -0.190 nan 4.420 nan 0.000 0.220 25 P C -0.057 177.261 177.300 0.031 0.000 1.144 25 P CA 1.397 64.513 63.100 0.028 0.000 0.800 25 P CB 0.103 31.818 31.700 0.024 0.000 0.772 26 D N -1.608 118.810 120.400 0.031 0.000 2.643 26 D HA 0.065 4.704 4.640 -0.000 0.000 0.244 26 D C -0.209 176.120 176.300 0.048 0.000 1.257 26 D CA -0.077 53.943 54.000 0.035 0.000 0.831 26 D CB -0.052 40.765 40.800 0.028 0.000 1.043 26 D HN 0.163 nan 8.370 nan 0.000 0.488 27 E N 0.671 120.903 120.200 0.053 0.000 2.187 27 E HA 0.408 4.758 4.350 -0.000 0.000 0.268 27 E C -0.188 176.466 176.600 0.090 0.000 0.896 27 E CA -0.858 55.584 56.400 0.070 0.000 0.766 27 E CB 2.708 32.438 29.700 0.051 0.000 1.142 27 E HN 0.129 nan 8.360 nan 0.000 0.408 28 L N 2.662 123.970 121.223 0.141 0.000 2.436 28 L HA 0.326 4.666 4.340 -0.000 0.000 0.265 28 L C 0.943 177.917 176.870 0.172 0.000 1.168 28 L CA -0.298 54.646 54.840 0.174 0.000 0.815 28 L CB 0.462 42.673 42.059 0.254 0.000 1.109 28 L HN 0.355 nan 8.230 nan 0.000 0.462 29 R N 0.397 120.988 120.500 0.152 0.000 2.726 29 R HA 0.161 4.501 4.340 -0.000 0.000 0.272 29 R C 0.059 176.465 176.300 0.175 0.000 1.097 29 R CA -0.460 55.717 56.100 0.127 0.000 1.198 29 R CB 0.584 30.949 30.300 0.108 0.000 1.114 29 R HN 0.734 nan 8.270 nan 0.000 0.550 30 S N 1.051 116.815 115.700 0.105 0.000 2.516 30 S HA 0.168 4.638 4.470 -0.000 0.000 0.282 30 S C 0.271 174.973 174.600 0.171 0.000 1.286 30 S CA -0.371 57.888 58.200 0.098 0.000 1.066 30 S CB 0.045 63.254 63.200 0.013 0.000 0.884 30 S HN 0.332 nan 8.310 nan 0.000 0.491 31 I N 2.604 123.335 120.570 0.268 0.000 2.412 31 I HA 0.477 4.647 4.170 -0.000 0.000 0.296 31 I C 0.195 176.306 176.117 -0.010 0.000 0.987 31 I CA -0.431 60.955 61.300 0.144 0.000 1.180 31 I CB 1.641 39.718 38.000 0.128 0.000 1.340 31 I HN 0.639 nan 8.210 nan 0.000 0.455 32 K N 7.477 127.789 120.400 -0.147 0.000 2.565 32 K HA 0.644 4.964 4.320 -0.000 0.000 0.249 32 K C -1.747 174.645 176.600 -0.348 0.000 0.958 32 K CA -0.459 55.702 56.287 -0.210 0.000 0.806 32 K CB 1.646 34.099 32.500 -0.079 0.000 1.194 32 K HN 0.534 nan 8.250 nan 0.000 0.434 33 I N 3.434 123.769 120.570 -0.393 0.000 2.608 33 I HA 0.365 4.535 4.170 -0.000 0.000 0.295 33 I C -0.808 175.238 176.117 -0.118 0.000 1.049 33 I CA -0.699 60.385 61.300 -0.360 0.000 1.063 33 I CB 2.222 39.943 38.000 -0.465 0.000 1.248 33 I HN 0.638 nan 8.210 nan 0.000 0.424 34 E N 5.583 125.799 120.200 0.027 0.000 2.343 34 E HA 0.637 4.987 4.350 -0.000 0.000 0.278 34 E C -1.953 174.698 176.600 0.084 0.000 0.910 34 E CA -0.899 55.590 56.400 0.149 0.000 0.757 34 E CB 2.329 32.216 29.700 0.311 0.000 1.218 34 E HN 0.207 nan 8.360 nan 0.000 0.435 35 L N 1.146 122.412 121.223 0.071 0.000 2.365 35 L HA 0.606 4.946 4.340 -0.000 0.000 0.267 35 L C 1.207 178.095 176.870 0.030 0.000 1.033 35 L CA 0.728 55.594 54.840 0.044 0.000 0.802 35 L CB 1.168 43.247 42.059 0.033 0.000 1.267 35 L HN 0.965 nan 8.230 nan 0.000 0.457 36 G N 0.548 109.357 108.800 0.015 0.000 2.356 36 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.296 36 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.296 36 G C 0.664 175.564 174.900 0.000 0.000 1.022 36 G CA 0.641 45.741 45.100 0.000 0.000 0.961 36 G HN 0.549 nan 8.290 nan 0.000 0.510 37 V N -0.724 119.195 119.914 0.008 0.000 3.052 37 V HA 0.381 4.501 4.120 -0.000 0.000 0.254 37 V C 1.288 177.386 176.094 0.006 0.000 1.100 37 V CA 1.060 63.365 62.300 0.008 0.000 1.112 37 V CB 0.020 31.856 31.823 0.023 0.000 0.738 37 V HN 0.410 nan 8.190 nan 0.000 0.469 38 L N 0.542 121.767 121.223 0.003 0.000 2.296 38 L HA 0.421 4.761 4.340 -0.000 0.000 0.286 38 L C 1.105 177.972 176.870 -0.005 0.000 1.023 38 L CA -0.548 54.295 54.840 0.005 0.000 0.812 38 L CB 1.477 43.541 42.059 0.009 0.000 1.223 38 L HN -0.064 nan 8.230 nan 0.000 0.421 39 K N 1.366 121.769 120.400 0.005 0.000 2.032 39 K HA -0.100 4.220 4.320 -0.000 0.000 0.209 39 K C 1.530 178.137 176.600 0.011 0.000 1.048 39 K CA 1.598 57.889 56.287 0.006 0.000 0.927 39 K CB -0.020 32.486 32.500 0.011 0.000 0.712 39 K HN 0.495 nan 8.250 nan 0.000 0.441 40 N N 0.038 118.759 118.700 0.035 0.000 2.446 40 N HA 0.033 4.773 4.740 -0.000 0.000 0.179 40 N C 0.119 175.675 175.510 0.077 0.000 1.054 40 N CA 0.378 53.477 53.050 0.081 0.000 0.905 40 N CB 0.166 38.727 38.487 0.124 0.000 0.973 40 N HN 0.116 nan 8.380 nan 0.000 0.448 41 A N 0.918 123.693 122.820 -0.075 0.000 2.366 41 A HA 0.106 4.426 4.320 -0.000 0.000 0.249 41 A C 0.766 178.153 177.584 -0.328 0.000 1.084 41 A CA -0.170 51.584 52.037 -0.471 0.000 0.794 41 A CB 0.523 19.281 19.000 -0.403 0.000 1.034 41 A HN 0.016 nan 8.150 nan 0.000 0.491 42 D N 0.297 120.438 120.400 -0.433 0.000 2.234 42 D HA 0.153 4.793 4.640 -0.000 0.000 0.205 42 D C 0.824 177.031 176.300 -0.155 0.000 0.962 42 D CA 1.778 55.657 54.000 -0.201 0.000 0.855 42 D CB 0.222 40.930 40.800 -0.153 0.000 0.951 42 D HN 0.693 nan 8.370 nan 0.000 0.500 43 G N -0.624 108.062 108.800 -0.190 0.000 2.719 43 G HA2 0.516 4.476 3.960 -0.000 0.000 0.298 43 G HA3 0.516 4.476 3.960 -0.000 0.000 0.298 43 G C -1.152 173.689 174.900 -0.098 0.000 1.411 43 G CA -0.442 44.593 45.100 -0.108 0.000 0.991 43 G HN 0.035 nan 8.290 nan 0.000 0.509 44 S N -0.815 114.858 115.700 -0.044 0.000 2.579 44 S HA 0.946 5.416 4.470 -0.000 0.000 0.272 44 S C -0.571 174.044 174.600 0.025 0.000 1.141 44 S CA -0.442 57.751 58.200 -0.011 0.000 0.843 44 S CB 2.091 65.284 63.200 -0.013 0.000 1.122 44 S HN 2.271 nan 8.310 nan 0.000 0.468 45 A N 1.139 123.992 122.820 0.054 0.000 2.566 45 A HA 0.744 5.064 4.320 -0.000 0.000 0.297 45 A C -1.474 176.175 177.584 0.107 0.000 1.059 45 A CA -0.735 51.351 52.037 0.081 0.000 0.691 45 A CB 0.881 19.944 19.000 0.104 0.000 1.282 45 A HN 0.834 nan 8.150 nan 0.000 0.401 46 I N 1.513 122.148 120.570 0.109 0.000 2.378 46 I HA 0.491 4.661 4.170 -0.000 0.000 0.291 46 I C -0.948 175.262 176.117 0.155 0.000 0.992 46 I CA -0.349 61.029 61.300 0.130 0.000 1.154 46 I CB 1.594 39.655 38.000 0.103 0.000 1.315 46 I HN 0.666 nan 8.210 nan 0.000 0.448 47 F N 5.215 125.198 119.950 0.055 0.000 2.507 47 F HA 0.474 5.001 4.527 -0.000 0.000 0.325 47 F C -0.480 175.351 175.800 0.053 0.000 1.116 47 F CA -0.365 57.664 58.000 0.049 0.000 0.930 47 F CB 1.523 40.550 39.000 0.044 0.000 1.146 47 F HN 0.414 nan 8.300 nan 0.000 0.447 48 E N 6.970 127.355 120.200 0.307 0.000 2.241 48 E HA 0.350 4.700 4.350 -0.000 0.000 0.263 48 E C -1.052 175.732 176.600 0.307 0.000 0.882 48 E CA -0.735 55.825 56.400 0.267 0.000 0.769 48 E CB 2.512 32.285 29.700 0.120 0.000 1.185 48 E HN 0.531 nan 8.360 nan 0.000 0.415 49 M N 2.511 122.299 119.600 0.312 0.000 2.125 49 M HA 0.308 4.788 4.480 -0.000 0.000 0.321 49 M C 0.796 177.187 176.300 0.153 0.000 0.983 49 M CA -0.079 55.367 55.300 0.244 0.000 0.934 49 M CB 1.456 34.195 32.600 0.231 0.000 1.542 49 M HN 0.900 nan 8.290 nan 0.000 0.424 50 G N 3.856 112.732 108.800 0.127 0.000 2.665 50 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.326 50 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.326 50 G C 0.528 175.479 174.900 0.085 0.000 1.231 50 G CA 0.733 45.888 45.100 0.091 0.000 0.992 50 G HN 0.726 nan 8.290 nan 0.000 0.549 51 N N 1.306 120.053 118.700 0.077 0.000 2.236 51 N HA 0.166 4.906 4.740 -0.000 0.000 0.196 51 N C 0.312 175.869 175.510 0.079 0.000 1.114 51 N CA 0.908 54.001 53.050 0.072 0.000 0.859 51 N CB 0.444 38.967 38.487 0.060 0.000 0.982 51 N HN 0.515 nan 8.380 nan 0.000 0.493 52 T N 1.592 116.199 114.554 0.088 0.000 2.737 52 T HA 0.283 4.633 4.350 -0.000 0.000 0.296 52 T C 0.238 175.008 174.700 0.117 0.000 0.922 52 T CA -0.052 62.101 62.100 0.089 0.000 1.079 52 T CB 0.850 69.765 68.868 0.079 0.000 0.892 52 T HN -0.054 nan 8.240 nan 0.000 0.514 53 K N 1.927 122.390 120.400 0.105 0.000 2.345 53 K HA 0.750 5.070 4.320 -0.000 0.000 0.255 53 K C -0.759 175.903 176.600 0.103 0.000 0.934 53 K CA -0.754 55.607 56.287 0.124 0.000 0.801 53 K CB 2.293 34.860 32.500 0.111 0.000 1.137 53 K HN 0.638 nan 8.250 nan 0.000 0.424 54 A N 3.062 125.958 122.820 0.127 0.000 2.454 54 A HA 0.752 5.072 4.320 -0.000 0.000 0.302 54 A C -1.438 176.216 177.584 0.116 0.000 1.079 54 A CA -0.791 51.301 52.037 0.091 0.000 0.731 54 A CB 1.076 20.119 19.000 0.071 0.000 1.299 54 A HN 0.806 nan 8.150 nan 0.000 0.413 55 I N 0.870 121.494 120.570 0.091 0.000 2.498 55 I HA 0.724 4.894 4.170 -0.000 0.000 0.290 55 I C -0.210 175.966 176.117 0.097 0.000 1.032 55 I CA -0.601 60.758 61.300 0.099 0.000 1.073 55 I CB 1.725 39.779 38.000 0.090 0.000 1.251 55 I HN 0.832 nan 8.210 nan 0.000 0.426 56 A N 6.060 128.941 122.820 0.101 0.000 2.355 56 A HA 0.925 5.245 4.320 -0.000 0.000 0.317 56 A C -1.078 176.558 177.584 0.087 0.000 1.094 56 A CA -0.450 51.648 52.037 0.102 0.000 0.764 56 A CB 1.519 20.572 19.000 0.088 0.000 1.230 56 A HN 0.870 nan 8.150 nan 0.000 0.448 57 A N 1.554 124.446 122.820 0.121 0.000 2.365 57 A HA 0.748 5.068 4.320 -0.000 0.000 0.318 57 A C -0.933 176.685 177.584 0.056 0.000 1.091 57 A CA -0.496 51.579 52.037 0.063 0.000 0.763 57 A CB 1.387 20.460 19.000 0.121 0.000 1.248 57 A HN 1.161 nan 8.150 nan 0.000 0.442 58 V N 1.886 121.719 119.914 -0.135 0.000 2.555 58 V HA 0.387 4.507 4.120 -0.000 0.000 0.302 58 V C -1.452 174.426 176.094 -0.361 0.000 1.038 58 V CA -0.310 61.917 62.300 -0.121 0.000 0.887 58 V CB 1.508 33.276 31.823 -0.093 0.000 0.991 58 V HN 0.788 nan 8.190 nan 0.000 0.434 59 Y N 2.737 123.069 120.300 0.054 0.000 2.587 59 Y HA 0.570 5.120 4.550 -0.000 0.000 0.328 59 Y C 1.115 177.002 175.900 -0.021 0.000 0.980 59 Y CA -0.384 57.741 58.100 0.042 0.000 1.272 59 Y CB 1.455 39.979 38.460 0.106 0.000 1.094 59 Y HN 0.798 nan 8.280 nan 0.000 0.503 60 G N 3.883 112.690 108.800 0.011 0.000 2.760 60 G HA2 0.052 4.012 3.960 -0.000 0.000 0.236 60 G HA3 0.052 4.012 3.960 -0.000 0.000 0.236 60 G C -2.555 172.284 174.900 -0.101 0.000 1.243 60 G CA -1.015 44.035 45.100 -0.083 0.000 0.850 60 G HN 0.344 nan 8.290 nan 0.000 0.595 61 P HA 0.124 nan 4.420 nan 0.000 0.258 61 P C -0.314 176.936 177.300 -0.083 0.000 1.187 61 P CA 0.708 63.653 63.100 -0.258 0.000 0.767 61 P CB 0.168 31.495 31.700 -0.622 0.000 0.770 62 K N 1.701 122.085 120.400 -0.026 0.000 2.477 62 K HA 0.480 4.800 4.320 -0.000 0.000 0.255 62 K C -0.589 176.023 176.600 0.020 0.000 0.952 62 K CA -1.056 55.238 56.287 0.012 0.000 0.826 62 K CB 2.030 34.545 32.500 0.026 0.000 1.331 62 K HN 0.191 nan 8.250 nan 0.000 0.437 63 E N 1.103 121.318 120.200 0.026 0.000 2.428 63 E HA 0.014 4.364 4.350 -0.000 0.000 0.257 63 E C -0.578 176.031 176.600 0.015 0.000 1.197 63 E CA -0.004 56.411 56.400 0.025 0.000 0.974 63 E CB 0.513 30.228 29.700 0.025 0.000 0.976 63 E HN 0.373 nan 8.360 nan 0.000 0.463 64 M N 0.935 120.540 119.600 0.008 0.000 2.238 64 M HA 0.143 4.623 4.480 -0.000 0.000 0.350 64 M C 1.223 177.521 176.300 -0.005 0.000 1.138 64 M CA 0.187 55.484 55.300 -0.004 0.000 1.040 64 M CB 1.119 33.707 32.600 -0.021 0.000 1.639 64 M HN 0.847 nan 8.290 nan 0.000 0.451 65 H N 2.597 121.664 119.070 -0.005 0.000 2.353 65 H HA 0.053 4.609 4.556 -0.000 0.000 0.300 65 H C -1.426 173.903 175.328 0.001 0.000 1.090 65 H CA 1.029 57.077 56.048 -0.001 0.000 1.327 65 H CB -2.193 27.568 29.762 -0.002 0.000 1.383 65 H HN 0.576 nan 8.280 nan 0.000 0.508 66 P HA 0.280 nan 4.420 nan 0.000 0.288 66 P C 0.446 177.710 177.300 -0.058 0.000 1.363 66 P CA -0.472 62.613 63.100 -0.025 0.000 0.837 66 P CB 1.385 33.039 31.700 -0.077 0.000 0.981 67 R N 2.297 122.812 120.500 0.025 0.000 2.094 67 R HA -0.178 4.161 4.340 -0.000 0.000 0.239 67 R C 2.072 178.382 176.300 0.016 0.000 1.137 67 R CA 1.902 58.021 56.100 0.032 0.000 0.943 67 R CB -0.652 29.689 30.300 0.067 0.000 0.850 67 R HN 0.694 nan 8.270 nan 0.000 0.433 68 H N -0.282 118.793 119.070 0.010 0.000 2.518 68 H HA -0.067 4.489 4.556 -0.000 0.000 0.289 68 H C 1.822 177.156 175.328 0.010 0.000 1.051 68 H CA 0.871 56.925 56.048 0.009 0.000 1.280 68 H CB -0.375 29.392 29.762 0.007 0.000 1.380 68 H HN 0.224 nan 8.280 nan 0.000 0.566 69 L N 1.934 122.824 121.223 -0.556 0.000 2.492 69 L HA -0.007 4.333 4.340 -0.000 0.000 0.223 69 L C 1.209 177.991 176.870 -0.147 0.000 1.132 69 L CA 0.167 54.780 54.840 -0.379 0.000 0.850 69 L CB 0.016 41.837 42.059 -0.397 0.000 0.966 69 L HN 0.262 nan 8.230 nan 0.000 0.454 70 S N -0.343 115.300 115.700 -0.095 0.000 2.626 70 S HA 0.362 4.832 4.470 -0.000 0.000 0.257 70 S C -0.231 174.360 174.600 -0.014 0.000 1.288 70 S CA -0.502 57.676 58.200 -0.037 0.000 0.980 70 S CB 0.831 64.022 63.200 -0.014 0.000 0.975 70 S HN 0.089 nan 8.310 nan 0.000 0.577 71 L N 1.185 122.410 121.223 0.003 0.000 2.365 71 L HA 0.406 4.745 4.340 -0.000 0.000 0.273 71 L C -1.551 175.330 176.870 0.019 0.000 1.000 71 L CA -2.417 52.430 54.840 0.012 0.000 0.819 71 L CB 2.519 44.586 42.059 0.013 0.000 1.284 71 L HN 0.518 nan 8.230 nan 0.000 0.418 72 P HA -0.135 nan 4.420 nan 0.000 0.222 72 P C 0.139 177.449 177.300 0.015 0.000 1.147 72 P CA 1.282 64.392 63.100 0.017 0.000 0.790 72 P CB 0.296 32.005 31.700 0.015 0.000 0.780 73 D N -3.107 117.302 120.400 0.015 0.000 2.497 73 D HA 0.076 4.715 4.640 -0.000 0.000 0.256 73 D C 0.523 176.832 176.300 0.015 0.000 1.273 73 D CA -0.085 53.921 54.000 0.009 0.000 0.812 73 D CB 0.444 41.246 40.800 0.003 0.000 1.190 73 D HN 0.082 nan 8.370 nan 0.000 0.524 74 R N 0.379 120.897 120.500 0.029 0.000 2.854 74 R HA 0.749 5.089 4.340 -0.000 0.000 0.271 74 R C -0.683 175.659 176.300 0.070 0.000 0.994 74 R CA -0.840 55.287 56.100 0.045 0.000 0.945 74 R CB 2.242 32.561 30.300 0.033 0.000 1.194 74 R HN 0.039 nan 8.270 nan 0.000 0.476 75 A N 1.403 124.287 122.820 0.106 0.000 2.371 75 A HA 0.389 4.709 4.320 -0.000 0.000 0.257 75 A C -0.156 177.457 177.584 0.049 0.000 1.089 75 A CA -0.415 51.683 52.037 0.101 0.000 0.794 75 A CB 0.693 19.782 19.000 0.148 0.000 1.029 75 A HN 0.373 nan 8.150 nan 0.000 0.488 76 V N 3.780 123.708 119.914 0.024 0.000 2.383 76 V HA 0.193 4.313 4.120 -0.000 0.000 0.275 76 V C 0.191 176.278 176.094 -0.013 0.000 1.036 76 V CA -0.181 62.120 62.300 0.002 0.000 0.889 76 V CB 0.852 32.669 31.823 -0.011 0.000 0.985 76 V HN 0.714 nan 8.190 nan 0.000 0.459 77 L N 6.290 127.502 121.223 -0.018 0.000 2.319 77 L HA 0.463 4.803 4.340 -0.000 0.000 0.280 77 L C 0.379 177.211 176.870 -0.064 0.000 1.099 77 L CA -0.138 54.677 54.840 -0.041 0.000 0.828 77 L CB 0.762 42.802 42.059 -0.031 0.000 1.150 77 L HN 0.580 nan 8.230 nan 0.000 0.442 78 R N 2.878 123.313 120.500 -0.108 0.000 2.320 78 R HA 0.545 4.885 4.340 -0.000 0.000 0.319 78 R C -1.189 174.957 176.300 -0.257 0.000 0.969 78 R CA -0.403 55.608 56.100 -0.149 0.000 0.857 78 R CB 1.903 32.115 30.300 -0.146 0.000 1.160 78 R HN 0.307 nan 8.270 nan 0.000 0.491 79 V N 3.146 122.953 119.914 -0.179 0.000 2.628 79 V HA 0.561 4.681 4.120 -0.000 0.000 0.306 79 V C -0.352 175.680 176.094 -0.102 0.000 1.045 79 V CA -0.859 61.338 62.300 -0.172 0.000 0.905 79 V CB 2.069 33.847 31.823 -0.076 0.000 0.997 79 V HN 0.634 nan 8.190 nan 0.000 0.436 80 R N 2.930 123.394 120.500 -0.060 0.000 2.510 80 R HA 0.384 4.724 4.340 -0.000 0.000 0.294 80 R C -2.045 174.366 176.300 0.185 0.000 1.056 80 R CA -0.602 55.559 56.100 0.101 0.000 0.918 80 R CB 1.355 31.777 30.300 0.203 0.000 1.187 80 R HN 0.770 nan 8.270 nan 0.000 0.437 81 Y N 4.982 125.328 120.300 0.076 0.000 2.341 81 Y HA 0.374 4.924 4.550 -0.000 0.000 0.340 81 Y C -1.220 174.764 175.900 0.140 0.000 0.997 81 Y CA -0.205 57.944 58.100 0.080 0.000 1.149 81 Y CB 0.661 39.139 38.460 0.030 0.000 1.171 81 Y HN 0.582 nan 8.280 nan 0.000 0.494 82 H N 7.668 126.507 119.070 -0.386 0.000 2.865 82 H HA 0.393 4.949 4.556 -0.000 0.000 0.362 82 H C -1.574 173.506 175.328 -0.412 0.000 1.114 82 H CA -0.930 54.949 56.048 -0.282 0.000 1.208 82 H CB 1.587 31.289 29.762 -0.100 0.000 1.727 82 H HN 0.810 nan 8.280 nan 0.000 0.534 83 M N 4.038 123.099 119.600 -0.899 0.000 2.129 83 M HA 0.138 4.618 4.480 -0.000 0.000 0.348 83 M C 0.448 176.334 176.300 -0.690 0.000 1.116 83 M CA -0.894 54.026 55.300 -0.633 0.000 1.022 83 M CB 1.457 33.820 32.600 -0.395 0.000 1.599 83 M HN 0.659 nan 8.290 nan 0.000 0.449 84 T N 0.457 114.728 114.554 -0.472 0.000 2.932 84 T HA 0.142 4.492 4.350 -0.000 0.000 0.312 84 T C -2.074 172.284 174.700 -0.571 0.000 1.071 84 T CA -1.184 60.590 62.100 -0.544 0.000 1.128 84 T CB 0.238 68.648 68.868 -0.764 0.000 0.984 84 T HN 0.408 nan 8.240 nan 0.000 0.549 85 P HA 0.010 nan 4.420 nan 0.000 0.223 85 P C 0.475 177.659 177.300 -0.192 0.000 1.144 85 P CA 0.695 63.617 63.100 -0.297 0.000 0.783 85 P CB -0.213 31.390 31.700 -0.163 0.000 0.771 86 F N -2.569 117.372 119.950 -0.014 0.000 2.850 86 F HA 0.429 4.955 4.527 -0.000 0.000 0.306 86 F C 1.131 176.924 175.800 -0.011 0.000 1.162 86 F CA -0.738 57.257 58.000 -0.008 0.000 1.327 86 F CB -1.298 37.703 39.000 0.000 0.000 0.953 86 F HN -0.187 nan 8.300 nan 0.000 0.507 87 S N -1.399 114.315 115.700 0.023 0.000 2.524 87 S HA 0.169 4.639 4.470 -0.000 0.000 0.216 87 S C 0.812 175.433 174.600 0.037 0.000 0.987 87 S CA 0.522 58.744 58.200 0.037 0.000 0.909 87 S CB -0.661 62.493 63.200 -0.077 0.000 0.781 87 S HN 0.466 nan 8.310 nan 0.000 0.521 88 T N -1.625 112.945 114.554 0.028 0.000 2.883 88 T HA 0.453 4.803 4.350 -0.000 0.000 0.284 88 T C -0.043 174.681 174.700 0.040 0.000 1.041 88 T CA -0.684 61.430 62.100 0.024 0.000 1.007 88 T CB 1.135 70.002 68.868 -0.002 0.000 1.220 88 T HN -0.139 nan 8.240 nan 0.000 0.552 89 D N 0.367 120.786 120.400 0.032 0.000 2.224 89 D HA 0.025 4.665 4.640 -0.000 0.000 0.205 89 D C 0.229 176.550 176.300 0.034 0.000 0.965 89 D CA 1.166 55.188 54.000 0.036 0.000 0.852 89 D CB 0.461 41.281 40.800 0.033 0.000 0.947 89 D HN 0.572 nan 8.370 nan 0.000 0.494 90 E N 0.518 120.733 120.200 0.026 0.000 2.272 90 E HA 0.223 4.573 4.350 -0.000 0.000 0.269 90 E C -0.486 176.124 176.600 0.018 0.000 0.877 90 E CA -0.746 55.668 56.400 0.023 0.000 0.755 90 E CB 2.545 32.254 29.700 0.016 0.000 1.192 90 E HN -0.116 nan 8.360 nan 0.000 0.422 91 R N 2.119 122.634 120.500 0.025 0.000 2.638 91 R HA -0.071 4.269 4.340 -0.000 0.000 0.351 91 R C -0.194 176.101 176.300 -0.009 0.000 0.871 91 R CA 0.471 56.582 56.100 0.019 0.000 1.091 91 R CB -0.282 30.036 30.300 0.031 0.000 0.900 91 R HN 0.474 nan 8.270 nan 0.000 0.405 92 K N 4.334 124.712 120.400 -0.037 0.000 2.448 92 K HA -0.042 4.278 4.320 -0.000 0.000 0.278 92 K C 0.189 176.752 176.600 -0.061 0.000 1.009 92 K CA -0.143 56.108 56.287 -0.061 0.000 0.995 92 K CB 0.186 32.622 32.500 -0.105 0.000 0.917 92 K HN 0.769 nan 8.250 nan 0.000 0.481 93 N N 3.706 122.383 118.700 -0.039 0.000 2.483 93 N HA 0.044 4.784 4.740 -0.000 0.000 0.264 93 N C -1.362 174.136 175.510 -0.019 0.000 1.197 93 N CA -1.678 51.361 53.050 -0.020 0.000 0.927 93 N CB 1.388 39.873 38.487 -0.003 0.000 1.065 93 N HN 0.424 nan 8.380 nan 0.000 0.461 94 P HA -0.095 nan 4.420 nan 0.000 0.215 94 P C -0.027 177.393 177.300 0.200 0.000 1.157 94 P CA 0.783 63.950 63.100 0.112 0.000 0.868 94 P CB -0.091 31.658 31.700 0.081 0.000 0.788 95 A N 1.810 124.686 122.820 0.093 0.000 2.548 95 A HA 0.245 4.565 4.320 -0.000 0.000 0.247 95 A C -2.032 175.605 177.584 0.089 0.000 1.067 95 A CA -0.758 51.325 52.037 0.077 0.000 0.757 95 A CB -1.302 17.722 19.000 0.039 0.000 0.996 95 A HN 0.146 nan 8.150 nan 0.000 0.504 96 P HA 0.135 nan 4.420 nan 0.000 0.267 96 P C 0.117 177.460 177.300 0.071 0.000 1.205 96 P CA 0.152 63.325 63.100 0.122 0.000 0.765 96 P CB 0.749 32.525 31.700 0.126 0.000 0.828 97 S N 2.950 118.687 115.700 0.061 0.000 2.669 97 S HA 0.334 4.804 4.470 -0.000 0.000 0.270 97 S C 1.255 175.876 174.600 0.036 0.000 1.225 97 S CA -0.669 57.553 58.200 0.037 0.000 0.991 97 S CB 1.197 64.411 63.200 0.023 0.000 0.987 97 S HN 0.285 nan 8.310 nan 0.000 0.552 98 R N 0.421 120.932 120.500 0.018 0.000 2.091 98 R HA -0.106 4.233 4.340 -0.000 0.000 0.238 98 R C 2.602 178.904 176.300 0.002 0.000 1.136 98 R CA 1.657 57.763 56.100 0.009 0.000 0.959 98 R CB -0.457 29.842 30.300 -0.001 0.000 0.856 98 R HN 0.710 nan 8.270 nan 0.000 0.437 99 R N 1.468 121.967 120.500 -0.001 0.000 2.096 99 R HA -0.220 4.120 4.340 -0.000 0.000 0.240 99 R C 1.762 178.054 176.300 -0.012 0.000 1.139 99 R CA 2.016 58.106 56.100 -0.017 0.000 0.952 99 R CB -0.127 30.167 30.300 -0.010 0.000 0.854 99 R HN 0.354 nan 8.270 nan 0.000 0.436 100 E N -0.048 120.189 120.200 0.062 0.000 2.153 100 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 100 E C 2.072 178.738 176.600 0.109 0.000 0.988 100 E CA 1.375 57.875 56.400 0.167 0.000 0.811 100 E CB -0.058 29.766 29.700 0.206 0.000 0.746 100 E HN 0.443 nan 8.360 nan 0.000 0.466 101 I N 0.926 121.531 120.570 0.057 0.000 2.193 101 I HA -0.237 3.933 4.170 -0.000 0.000 0.240 101 I C 2.691 178.807 176.117 -0.001 0.000 1.084 101 I CA 1.015 62.338 61.300 0.038 0.000 1.365 101 I CB -0.225 37.792 38.000 0.029 0.000 1.064 101 I HN 0.120 nan 8.210 nan 0.000 0.410 102 E N 1.516 121.700 120.200 -0.027 0.000 2.038 102 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 102 E C 2.390 178.935 176.600 -0.090 0.000 1.000 102 E CA 1.504 57.873 56.400 -0.052 0.000 0.803 102 E CB -0.107 29.558 29.700 -0.058 0.000 0.750 102 E HN 0.434 nan 8.360 nan 0.000 0.448 103 L N 0.589 121.716 121.223 -0.161 0.000 2.042 103 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 103 L C 2.771 179.521 176.870 -0.200 0.000 1.076 103 L CA 1.182 55.842 54.840 -0.299 0.000 0.749 103 L CB -0.396 41.242 42.059 -0.702 0.000 0.893 103 L HN 0.133 nan 8.230 nan 0.000 0.432 104 S N -0.562 115.096 115.700 -0.070 0.000 2.370 104 S HA -0.224 4.246 4.470 -0.000 0.000 0.226 104 S C 1.999 176.593 174.600 -0.011 0.000 1.033 104 S CA 1.396 59.608 58.200 0.021 0.000 1.011 104 S CB -0.139 63.106 63.200 0.075 0.000 0.852 104 S HN 0.321 nan 8.310 nan 0.000 0.457 105 K N 1.077 121.462 120.400 -0.024 0.000 2.001 105 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 105 K C 2.025 178.606 176.600 -0.032 0.000 1.048 105 K CA 1.369 57.642 56.287 -0.024 0.000 0.932 105 K CB -0.425 32.062 32.500 -0.022 0.000 0.715 105 K HN 0.198 nan 8.250 nan 0.000 0.437 106 V N 1.980 121.863 119.914 -0.051 0.000 2.324 106 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 106 V C 2.375 178.443 176.094 -0.044 0.000 1.060 106 V CA 1.872 64.142 62.300 -0.051 0.000 1.042 106 V CB -0.358 31.419 31.823 -0.077 0.000 0.650 106 V HN 0.319 nan 8.190 nan 0.000 0.450 107 I N -0.843 119.695 120.570 -0.054 0.000 2.202 107 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 107 I C 2.748 178.854 176.117 -0.018 0.000 1.091 107 I CA 1.526 62.806 61.300 -0.033 0.000 1.368 107 I CB -0.455 37.534 38.000 -0.018 0.000 1.058 107 I HN 0.187 nan 8.210 nan 0.000 0.410 108 R N 1.188 121.677 120.500 -0.018 0.000 2.094 108 R HA -0.231 4.109 4.340 -0.000 0.000 0.239 108 R C 2.189 178.481 176.300 -0.013 0.000 1.137 108 R CA 2.027 58.115 56.100 -0.019 0.000 0.943 108 R CB -0.239 30.048 30.300 -0.022 0.000 0.850 108 R HN 0.387 nan 8.270 nan 0.000 0.433 109 E N -0.266 119.927 120.200 -0.011 0.000 2.070 109 E HA -0.243 4.106 4.350 -0.000 0.000 0.197 109 E C 1.961 178.561 176.600 0.000 0.000 1.004 109 E CA 1.330 57.727 56.400 -0.005 0.000 0.805 109 E CB -0.188 29.508 29.700 -0.006 0.000 0.744 109 E HN 0.483 nan 8.360 nan 0.000 0.451 110 A N 1.232 124.051 122.820 -0.002 0.000 1.873 110 A HA -0.213 4.106 4.320 -0.000 0.000 0.218 110 A C 2.216 179.804 177.584 0.006 0.000 1.193 110 A CA 1.442 53.482 52.037 0.004 0.000 0.629 110 A CB -0.782 18.216 19.000 -0.002 0.000 0.826 110 A HN 0.162 nan 8.150 nan 0.000 0.447 111 L N -0.658 120.566 121.223 0.002 0.000 2.141 111 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 111 L C 2.492 179.369 176.870 0.011 0.000 1.094 111 L CA 1.187 56.031 54.840 0.006 0.000 0.763 111 L CB -0.568 41.491 42.059 -0.001 0.000 0.908 111 L HN 0.454 nan 8.230 nan 0.000 0.437 112 E N 0.052 120.257 120.200 0.008 0.000 2.204 112 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 112 E C 2.223 178.833 176.600 0.017 0.000 0.990 112 E CA 1.568 57.975 56.400 0.012 0.000 0.821 112 E CB -0.079 29.626 29.700 0.007 0.000 0.750 112 E HN 0.582 nan 8.360 nan 0.000 0.477 113 S N -0.075 115.634 115.700 0.015 0.000 2.527 113 S HA 0.156 4.626 4.470 -0.000 0.000 0.222 113 S C 1.843 176.455 174.600 0.019 0.000 0.985 113 S CA 0.492 58.702 58.200 0.016 0.000 0.921 113 S CB 0.469 63.677 63.200 0.014 0.000 0.772 113 S HN 0.249 nan 8.310 nan 0.000 0.529 114 A N 1.328 124.162 122.820 0.024 0.000 1.944 114 A HA 0.531 4.851 4.320 -0.000 0.000 0.207 114 A C 0.866 178.475 177.584 0.041 0.000 1.265 114 A CA 0.164 52.219 52.037 0.030 0.000 0.712 114 A CB -0.374 18.644 19.000 0.031 0.000 0.915 114 A HN 0.342 nan 8.150 nan 0.000 0.470 115 V N 1.786 121.726 119.914 0.044 0.000 2.655 115 V HA 0.086 4.206 4.120 -0.000 0.000 0.300 115 V C 0.236 176.377 176.094 0.078 0.000 1.044 115 V CA 0.099 62.438 62.300 0.065 0.000 1.095 115 V CB 0.872 32.729 31.823 0.057 0.000 0.952 115 V HN 0.420 nan 8.190 nan 0.000 0.485 116 L N 5.855 127.142 121.223 0.108 0.000 2.391 116 L HA 0.090 4.430 4.340 -0.000 0.000 0.249 116 L C 1.385 178.335 176.870 0.133 0.000 1.308 116 L CA -0.236 54.659 54.840 0.090 0.000 1.209 116 L CB 0.092 42.188 42.059 0.062 0.000 1.401 116 L HN 0.783 nan 8.230 nan 0.000 0.416 117 V N -2.228 117.759 119.914 0.122 0.000 2.867 117 V HA -0.186 3.934 4.120 -0.000 0.000 0.260 117 V C 1.863 178.023 176.094 0.110 0.000 1.099 117 V CA 1.226 63.621 62.300 0.157 0.000 1.122 117 V CB -0.484 31.396 31.823 0.095 0.000 0.708 117 V HN 0.560 nan 8.190 nan 0.000 0.490 118 E N 0.913 121.129 120.200 0.028 0.000 2.204 118 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 118 E C 1.821 178.354 176.600 -0.111 0.000 0.989 118 E CA 0.830 57.216 56.400 -0.024 0.000 0.824 118 E CB -0.512 29.168 29.700 -0.034 0.000 0.756 118 E HN 0.493 nan 8.360 nan 0.000 0.477 119 L N -0.636 120.437 121.223 -0.250 0.000 2.265 119 L HA -0.071 4.269 4.340 -0.000 0.000 0.215 119 L C 0.219 176.611 176.870 -0.797 0.000 1.117 119 L CA 1.280 55.744 54.840 -0.626 0.000 0.782 119 L CB -0.215 41.251 42.059 -0.989 0.000 0.914 119 L HN 0.063 nan 8.230 nan 0.000 0.441 120 F N -0.706 119.248 119.950 0.006 0.000 2.550 120 F HA 0.399 4.926 4.527 -0.000 0.000 0.348 120 F C -2.211 173.593 175.800 0.006 0.000 1.219 120 F CA -2.564 55.441 58.000 0.008 0.000 1.203 120 F CB 0.045 39.051 39.000 0.010 0.000 1.436 120 F HN -0.170 nan 8.300 nan 0.000 0.541 121 P HA 0.200 nan 4.420 nan 0.000 0.272 121 P C 0.425 177.772 177.300 0.078 0.000 1.230 121 P CA -0.055 63.087 63.100 0.069 0.000 0.788 121 P CB 0.679 32.397 31.700 0.030 0.000 0.949 122 R N -2.629 117.904 120.500 0.055 0.000 3.977 122 R HA -0.128 4.212 4.340 -0.000 0.000 0.428 122 R C 0.359 176.687 176.300 0.047 0.000 1.079 122 R CA 1.724 57.850 56.100 0.043 0.000 1.269 122 R CB -3.259 27.066 30.300 0.040 0.000 1.856 122 R HN 0.749 nan 8.270 nan 0.000 0.551 123 T N -2.214 112.382 114.554 0.070 0.000 2.902 123 T HA 0.818 5.168 4.350 -0.000 0.000 0.283 123 T C 0.086 174.805 174.700 0.033 0.000 1.009 123 T CA -0.166 61.969 62.100 0.058 0.000 1.051 123 T CB 2.619 71.540 68.868 0.088 0.000 0.999 123 T HN 0.349 nan 8.240 nan 0.000 0.474 124 A N 2.820 125.646 122.820 0.010 0.000 2.317 124 A HA 0.749 5.069 4.320 -0.000 0.000 0.327 124 A C -0.268 177.303 177.584 -0.021 0.000 1.178 124 A CA -1.048 50.986 52.037 -0.005 0.000 0.817 124 A CB 0.338 19.336 19.000 -0.003 0.000 1.189 124 A HN 0.913 nan 8.150 nan 0.000 0.489 125 I N 2.547 123.094 120.570 -0.039 0.000 2.355 125 I HA 0.233 4.402 4.170 -0.000 0.000 0.288 125 I C -0.959 175.120 176.117 -0.063 0.000 0.999 125 I CA -0.614 60.652 61.300 -0.057 0.000 1.163 125 I CB 1.648 39.594 38.000 -0.090 0.000 1.316 125 I HN 0.508 nan 8.210 nan 0.000 0.454 126 D N 6.422 126.810 120.400 -0.021 0.000 2.249 126 D HA 0.344 4.983 4.640 -0.000 0.000 0.246 126 D C -0.477 175.716 176.300 -0.179 0.000 1.114 126 D CA -0.050 53.871 54.000 -0.132 0.000 0.854 126 D CB 2.385 43.264 40.800 0.130 0.000 1.132 126 D HN 0.050 nan 8.370 nan 0.000 0.461 127 V N 3.846 123.506 119.914 -0.423 0.000 2.376 127 V HA 0.366 4.486 4.120 -0.000 0.000 0.287 127 V C -0.618 175.231 176.094 -0.408 0.000 1.015 127 V CA -0.724 61.420 62.300 -0.259 0.000 0.834 127 V CB 0.444 32.185 31.823 -0.137 0.000 1.001 127 V HN 0.331 nan 8.190 nan 0.000 0.428 128 F N 2.084 122.088 119.950 0.091 0.000 2.458 128 F HA 0.678 5.205 4.527 -0.000 0.000 0.336 128 F C 0.609 176.448 175.800 0.065 0.000 1.114 128 F CA -0.413 57.635 58.000 0.081 0.000 0.987 128 F CB 2.328 41.388 39.000 0.100 0.000 1.130 128 F HN 0.282 nan 8.300 nan 0.000 0.458 129 T N 3.076 117.765 114.554 0.225 0.000 2.881 129 T HA 0.412 4.762 4.350 -0.000 0.000 0.290 129 T C -1.089 173.648 174.700 0.061 0.000 1.000 129 T CA -0.718 61.454 62.100 0.120 0.000 0.978 129 T CB 1.298 70.226 68.868 0.100 0.000 0.997 129 T HN 0.375 nan 8.240 nan 0.000 0.443 130 E N 2.771 122.986 120.200 0.025 0.000 2.241 130 E HA 0.364 4.714 4.350 -0.000 0.000 0.263 130 E C -0.981 175.575 176.600 -0.072 0.000 0.882 130 E CA -0.706 55.680 56.400 -0.022 0.000 0.769 130 E CB 2.273 31.998 29.700 0.042 0.000 1.185 130 E HN 0.412 nan 8.360 nan 0.000 0.415 131 I N 3.495 123.953 120.570 -0.188 0.000 2.352 131 I HA 0.057 4.226 4.170 -0.000 0.000 0.290 131 I C 1.360 177.427 176.117 -0.083 0.000 1.036 131 I CA 0.296 61.512 61.300 -0.140 0.000 1.336 131 I CB 0.612 38.482 38.000 -0.217 0.000 1.407 131 I HN 0.512 nan 8.210 nan 0.000 0.497 132 L N 5.086 126.316 121.223 0.011 0.000 2.408 132 L HA 0.236 4.576 4.340 -0.000 0.000 0.215 132 L C 0.269 177.209 176.870 0.116 0.000 1.081 132 L CA 0.359 55.255 54.840 0.092 0.000 0.840 132 L CB -0.164 41.977 42.059 0.137 0.000 1.002 132 L HN 0.558 nan 8.230 nan 0.000 0.468 133 Q N -0.142 119.703 119.800 0.075 0.000 2.271 133 Q HA 0.631 4.971 4.340 -0.000 0.000 0.268 133 Q C -1.104 174.924 176.000 0.046 0.000 1.021 133 Q CA -0.368 55.478 55.803 0.071 0.000 0.802 133 Q CB 2.790 31.577 28.738 0.081 0.000 1.282 133 Q HN 0.146 nan 8.270 nan 0.000 0.431 134 A N 1.622 124.462 122.820 0.033 0.000 2.292 134 A HA 0.551 4.871 4.320 -0.000 0.000 0.319 134 A C -0.555 177.053 177.584 0.039 0.000 1.206 134 A CA -0.208 51.848 52.037 0.032 0.000 0.835 134 A CB 0.561 19.571 19.000 0.017 0.000 1.164 134 A HN 0.759 nan 8.150 nan 0.000 0.505 135 D N 0.795 121.222 120.400 0.044 0.000 3.007 135 D HA 0.474 5.114 4.640 -0.000 0.000 0.363 135 D C -0.079 176.245 176.300 0.039 0.000 1.474 135 D CA 1.112 55.139 54.000 0.044 0.000 0.767 135 D CB 0.202 41.034 40.800 0.053 0.000 1.227 135 D HN 1.440 nan 8.370 nan 0.000 0.471 136 A N -0.669 122.169 122.820 0.030 0.000 2.435 136 A HA 0.348 4.668 4.320 -0.000 0.000 0.686 136 A C 1.289 178.886 177.584 0.020 0.000 0.138 136 A CA 0.583 52.631 52.037 0.019 0.000 0.024 136 A CB -1.268 17.740 19.000 0.013 0.000 3.974 136 A HN 1.407 nan 8.150 nan 0.000 0.548 137 G N 0.732 109.534 108.800 0.004 0.000 2.221 137 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.265 137 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.265 137 G C 1.122 176.028 174.900 0.011 0.000 1.041 137 G CA 1.317 46.412 45.100 -0.008 0.000 0.807 137 G HN 2.329 nan 8.290 nan 0.000 0.502 138 S N 0.128 115.860 115.700 0.053 0.000 2.382 138 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 138 S C 2.305 177.020 174.600 0.191 0.000 1.027 138 S CA 1.433 59.708 58.200 0.126 0.000 0.991 138 S CB -0.238 63.081 63.200 0.198 0.000 0.823 138 S HN 0.961 nan 8.310 nan 0.000 0.469 139 R N 1.478 122.035 120.500 0.095 0.000 2.148 139 R HA 0.053 4.393 4.340 -0.000 0.000 0.227 139 R C 1.827 178.113 176.300 -0.024 0.000 1.103 139 R CA 1.104 57.195 56.100 -0.014 0.000 0.983 139 R CB -0.590 29.573 30.300 -0.227 0.000 0.874 139 R HN 0.368 nan 8.270 nan 0.000 0.451 140 L N 0.617 121.807 121.223 -0.055 0.000 2.168 140 L HA 0.008 4.348 4.340 -0.000 0.000 0.203 140 L C 2.480 179.228 176.870 -0.203 0.000 1.078 140 L CA 0.244 55.017 54.840 -0.113 0.000 0.780 140 L CB -0.114 41.878 42.059 -0.112 0.000 0.939 140 L HN -0.070 nan 8.230 nan 0.000 0.451 141 V N -0.620 119.177 119.914 -0.195 0.000 2.295 141 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 141 V C 2.752 178.727 176.094 -0.198 0.000 1.049 141 V CA 2.083 64.188 62.300 -0.326 0.000 1.024 141 V CB -0.623 31.139 31.823 -0.101 0.000 0.648 141 V HN 0.562 nan 8.190 nan 0.000 0.447 142 S N 0.202 115.890 115.700 -0.021 0.000 2.359 142 S HA -0.252 4.218 4.470 -0.000 0.000 0.223 142 S C 2.027 176.639 174.600 0.020 0.000 1.039 142 S CA 2.244 60.480 58.200 0.060 0.000 1.042 142 S CB -0.474 62.868 63.200 0.236 0.000 0.915 142 S HN 0.422 nan 8.310 nan 0.000 0.439 143 L N 1.253 122.466 121.223 -0.015 0.000 2.012 143 L HA 0.026 4.366 4.340 -0.000 0.000 0.210 143 L C 2.500 179.340 176.870 -0.050 0.000 1.073 143 L CA 2.178 57.001 54.840 -0.028 0.000 0.748 143 L CB -0.712 41.320 42.059 -0.044 0.000 0.891 143 L HN 0.432 nan 8.230 nan 0.000 0.431 144 M N -1.026 118.485 119.600 -0.147 0.000 2.086 144 M HA -0.170 4.309 4.480 -0.000 0.000 0.261 144 M C 2.333 178.647 176.300 0.023 0.000 1.067 144 M CA 1.720 56.938 55.300 -0.136 0.000 1.116 144 M CB -0.639 31.678 32.600 -0.472 0.000 1.348 144 M HN 0.458 nan 8.290 nan 0.000 0.407 145 A N 0.713 123.544 122.820 0.020 0.000 1.892 145 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 145 A C 2.382 180.029 177.584 0.105 0.000 1.188 145 A CA 2.333 54.468 52.037 0.162 0.000 0.631 145 A CB -1.114 17.973 19.000 0.146 0.000 0.822 145 A HN 0.524 nan 8.150 nan 0.000 0.447 146 A N -1.000 121.856 122.820 0.061 0.000 1.865 146 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 146 A C 2.506 180.115 177.584 0.042 0.000 1.191 146 A CA 2.379 54.442 52.037 0.044 0.000 0.623 146 A CB -1.186 17.832 19.000 0.029 0.000 0.826 146 A HN 0.619 nan 8.150 nan 0.000 0.444 147 S N -0.583 115.144 115.700 0.045 0.000 2.374 147 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 147 S C 1.910 176.549 174.600 0.066 0.000 1.037 147 S CA 1.717 59.948 58.200 0.053 0.000 1.024 147 S CB -0.500 62.736 63.200 0.060 0.000 0.861 147 S HN 0.465 nan 8.310 nan 0.000 0.456 148 L N 0.787 122.065 121.223 0.091 0.000 2.109 148 L HA 0.038 4.378 4.340 -0.000 0.000 0.207 148 L C 2.877 179.782 176.870 0.057 0.000 1.086 148 L CA 1.048 55.941 54.840 0.088 0.000 0.760 148 L CB -0.596 41.541 42.059 0.129 0.000 0.910 148 L HN 0.378 nan 8.230 nan 0.000 0.437 149 A N 0.055 122.907 122.820 0.053 0.000 1.933 149 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 149 A C 2.272 179.854 177.584 -0.003 0.000 1.175 149 A CA 1.305 53.355 52.037 0.022 0.000 0.628 149 A CB -0.610 18.404 19.000 0.023 0.000 0.814 149 A HN 0.337 nan 8.150 nan 0.000 0.444 150 L N -0.868 120.358 121.223 0.004 0.000 2.046 150 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 150 L C 3.121 179.991 176.870 0.000 0.000 1.077 150 L CA 1.089 55.924 54.840 -0.008 0.000 0.747 150 L CB -0.492 41.568 42.059 0.002 0.000 0.896 150 L HN 0.443 nan 8.230 nan 0.000 0.432 151 A N -0.223 122.609 122.820 0.020 0.000 1.902 151 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 151 A C 1.948 179.540 177.584 0.013 0.000 1.181 151 A CA 2.140 54.192 52.037 0.025 0.000 0.623 151 A CB -0.694 18.328 19.000 0.037 0.000 0.818 151 A HN 0.449 nan 8.150 nan 0.000 0.443 152 D N -0.137 120.267 120.400 0.008 0.000 2.149 152 D HA -0.044 4.596 4.640 -0.000 0.000 0.198 152 D C 1.849 178.139 176.300 -0.017 0.000 0.990 152 D CA 1.454 55.453 54.000 -0.002 0.000 0.839 152 D CB -0.180 40.619 40.800 -0.002 0.000 0.948 152 D HN 0.353 nan 8.370 nan 0.000 0.460 153 A N -0.801 122.001 122.820 -0.030 0.000 2.216 153 A HA 0.301 4.621 4.320 -0.000 0.000 0.214 153 A C 1.940 179.503 177.584 -0.034 0.000 1.160 153 A CA 1.317 53.324 52.037 -0.051 0.000 0.725 153 A CB -0.751 18.202 19.000 -0.079 0.000 0.784 153 A HN 0.515 nan 8.150 nan 0.000 0.472 154 G N -1.217 107.577 108.800 -0.010 0.000 2.148 154 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.254 154 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.254 154 G C 0.124 175.041 174.900 0.028 0.000 0.981 154 G CA 0.272 45.379 45.100 0.012 0.000 0.670 154 G HN 0.496 nan 8.290 nan 0.000 0.528 155 I N 2.472 123.045 120.570 0.005 0.000 2.471 155 I HA 0.273 4.443 4.170 -0.000 0.000 0.286 155 I C -1.626 174.543 176.117 0.087 0.000 1.079 155 I CA -1.886 59.429 61.300 0.024 0.000 1.398 155 I CB 0.967 38.933 38.000 -0.057 0.000 1.403 155 I HN -0.080 nan 8.210 nan 0.000 0.530 156 P HA 0.343 nan 4.420 nan 0.000 0.282 156 P C -0.923 176.444 177.300 0.112 0.000 1.262 156 P CA -0.275 62.899 63.100 0.124 0.000 0.773 156 P CB 0.812 32.590 31.700 0.130 0.000 0.879 157 M N 1.899 121.547 119.600 0.080 0.000 2.761 157 M HA 0.456 4.936 4.480 -0.000 0.000 0.305 157 M C 1.569 177.904 176.300 0.058 0.000 1.235 157 M CA -0.775 54.567 55.300 0.069 0.000 0.850 157 M CB 2.121 34.759 32.600 0.063 0.000 1.744 157 M HN 0.134 nan 8.290 nan 0.000 0.480 158 R N 0.076 120.605 120.500 0.048 0.000 2.092 158 R HA 0.017 4.357 4.340 -0.000 0.000 0.231 158 R C -0.190 176.138 176.300 0.048 0.000 1.119 158 R CA 1.060 57.184 56.100 0.039 0.000 0.970 158 R CB 0.017 30.334 30.300 0.027 0.000 0.864 158 R HN 0.567 nan 8.270 nan 0.000 0.440 159 D N -2.196 118.239 120.400 0.058 0.000 2.694 159 D HA 0.226 4.866 4.640 -0.000 0.000 0.260 159 D C -1.275 175.089 176.300 0.107 0.000 1.250 159 D CA -0.603 53.448 54.000 0.086 0.000 0.763 159 D CB 1.016 41.839 40.800 0.039 0.000 1.311 159 D HN -0.184 nan 8.370 nan 0.000 0.420 160 L N 1.127 122.465 121.223 0.192 0.000 2.452 160 L HA 0.403 4.743 4.340 -0.000 0.000 0.267 160 L C 0.268 177.226 176.870 0.146 0.000 1.188 160 L CA -0.350 54.609 54.840 0.198 0.000 0.821 160 L CB 0.464 42.697 42.059 0.289 0.000 1.102 160 L HN 0.332 nan 8.230 nan 0.000 0.470 161 I N 1.891 122.526 120.570 0.107 0.000 2.336 161 I HA 0.487 4.657 4.170 -0.000 0.000 0.292 161 I C -0.003 176.156 176.117 0.071 0.000 0.991 161 I CA -0.200 61.132 61.300 0.054 0.000 1.227 161 I CB 1.635 39.651 38.000 0.026 0.000 1.366 161 I HN 0.592 nan 8.210 nan 0.000 0.466 162 A N 4.576 127.423 122.820 0.044 0.000 2.386 162 A HA 0.951 5.271 4.320 -0.000 0.000 0.311 162 A C -0.345 177.237 177.584 -0.003 0.000 1.068 162 A CA -0.541 51.527 52.037 0.051 0.000 0.743 162 A CB 1.730 20.804 19.000 0.124 0.000 1.258 162 A HN 0.824 nan 8.150 nan 0.000 0.429 163 G N -0.289 108.494 108.800 -0.029 0.000 2.718 163 G HA2 0.715 4.675 3.960 -0.000 0.000 0.295 163 G HA3 0.715 4.675 3.960 -0.000 0.000 0.295 163 G C -1.121 173.754 174.900 -0.042 0.000 1.421 163 G CA 0.020 45.096 45.100 -0.040 0.000 0.902 163 G HN 1.774 nan 8.290 nan 0.000 0.501 164 V N -1.444 118.452 119.914 -0.030 0.000 2.962 164 V HA 0.916 5.036 4.120 -0.000 0.000 0.313 164 V C 0.312 176.382 176.094 -0.040 0.000 1.099 164 V CA -1.113 61.173 62.300 -0.023 0.000 0.971 164 V CB 1.401 33.224 31.823 0.001 0.000 1.028 164 V HN 1.621 nan 8.190 nan 0.000 0.430 165 A N 2.242 125.042 122.820 -0.034 0.000 2.320 165 A HA 0.752 5.072 4.320 -0.000 0.000 0.287 165 A C -0.336 177.235 177.584 -0.022 0.000 1.181 165 A CA -0.415 51.596 52.037 -0.043 0.000 0.831 165 A CB 0.924 19.904 19.000 -0.034 0.000 1.102 165 A HN 1.437 nan 8.150 nan 0.000 0.513 166 V N 2.457 122.352 119.914 -0.032 0.000 2.715 166 V HA 0.922 5.042 4.120 -0.000 0.000 0.310 166 V C 0.448 176.541 176.094 -0.003 0.000 1.054 166 V CA 0.643 62.940 62.300 -0.005 0.000 0.928 166 V CB 2.115 33.944 31.823 0.009 0.000 1.007 166 V HN 1.440 nan 8.190 nan 0.000 0.437 167 G N 3.655 112.464 108.800 0.016 0.000 2.663 167 G HA2 0.513 4.473 3.960 -0.000 0.000 0.299 167 G HA3 0.513 4.473 3.960 -0.000 0.000 0.299 167 G C -1.823 173.099 174.900 0.036 0.000 1.372 167 G CA -0.745 44.369 45.100 0.023 0.000 0.781 167 G HN 0.695 nan 8.290 nan 0.000 0.491 168 K N -0.063 120.361 120.400 0.040 0.000 2.358 168 K HA 0.663 4.983 4.320 -0.000 0.000 0.260 168 K C 0.561 177.191 176.600 0.050 0.000 0.956 168 K CA -0.316 55.999 56.287 0.046 0.000 0.834 168 K CB 1.689 34.218 32.500 0.049 0.000 1.102 168 K HN 0.576 nan 8.250 nan 0.000 0.431 169 A N 3.156 126.005 122.820 0.050 0.000 2.901 169 A HA 0.123 4.443 4.320 -0.000 0.000 0.212 169 A C 0.108 177.726 177.584 0.056 0.000 2.026 169 A CA 0.494 52.566 52.037 0.058 0.000 0.806 169 A CB -0.139 18.892 19.000 0.052 0.000 1.353 169 A HN 0.717 nan 8.150 nan 0.000 0.496 170 D N -0.340 120.086 120.400 0.043 0.000 3.139 170 D HA 0.418 5.058 4.640 -0.000 0.000 0.268 170 D C 0.769 177.088 176.300 0.031 0.000 1.322 170 D CA 0.921 54.942 54.000 0.035 0.000 0.940 170 D CB -0.095 40.718 40.800 0.022 0.000 1.050 170 D HN 0.775 nan 8.370 nan 0.000 0.503 171 G N -0.289 108.533 108.800 0.036 0.000 2.184 171 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.264 171 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.264 171 G C 0.398 175.317 174.900 0.032 0.000 0.975 171 G CA 0.188 45.308 45.100 0.034 0.000 0.642 171 G HN 0.375 nan 8.290 nan 0.000 0.536 172 V N 1.475 121.409 119.914 0.033 0.000 2.435 172 V HA 0.543 4.663 4.120 -0.000 0.000 0.290 172 V C 0.876 176.990 176.094 0.035 0.000 1.030 172 V CA -0.825 61.494 62.300 0.031 0.000 0.881 172 V CB 1.739 33.578 31.823 0.027 0.000 0.983 172 V HN 0.296 nan 8.190 nan 0.000 0.445 173 I N 6.398 126.989 120.570 0.034 0.000 2.471 173 I HA 0.311 4.481 4.170 -0.000 0.000 0.286 173 I C 0.049 176.185 176.117 0.032 0.000 1.079 173 I CA 0.428 61.749 61.300 0.036 0.000 1.398 173 I CB 0.412 38.434 38.000 0.037 0.000 1.403 173 I HN 0.588 nan 8.210 nan 0.000 0.530 174 I N 4.657 125.247 120.570 0.033 0.000 2.785 174 I HA 0.613 4.783 4.170 -0.000 0.000 0.302 174 I C -1.217 174.919 176.117 0.031 0.000 1.069 174 I CA -1.171 60.148 61.300 0.033 0.000 1.045 174 I CB 2.064 40.086 38.000 0.036 0.000 1.236 174 I HN 0.313 nan 8.210 nan 0.000 0.429 175 L N 3.689 124.932 121.223 0.033 0.000 2.307 175 L HA 0.571 4.911 4.340 -0.000 0.000 0.284 175 L C -0.750 176.143 176.870 0.039 0.000 1.023 175 L CA 0.390 55.250 54.840 0.033 0.000 0.810 175 L CB 1.100 43.180 42.059 0.035 0.000 1.231 175 L HN 0.821 nan 8.230 nan 0.000 0.423 176 D N 3.528 123.948 120.400 0.033 0.000 4.353 176 D HA -0.178 4.462 4.640 -0.000 0.000 0.242 176 D C -1.191 175.133 176.300 0.040 0.000 1.063 176 D CA 0.703 54.726 54.000 0.039 0.000 1.224 176 D CB -0.192 40.644 40.800 0.060 0.000 0.831 176 D HN 0.511 nan 8.370 nan 0.000 0.405 177 L N 2.816 124.057 121.223 0.030 0.000 2.395 177 L HA 0.341 4.681 4.340 -0.000 0.000 0.269 177 L C 1.542 178.435 176.870 0.039 0.000 1.133 177 L CA -0.522 54.338 54.840 0.033 0.000 0.812 177 L CB 0.754 42.826 42.059 0.021 0.000 1.125 177 L HN 0.388 nan 8.230 nan 0.000 0.452 178 N N 0.763 119.492 118.700 0.048 0.000 2.381 178 N HA -0.030 4.710 4.740 -0.000 0.000 0.254 178 N C 0.897 176.435 175.510 0.047 0.000 1.264 178 N CA -0.611 52.471 53.050 0.053 0.000 0.942 178 N CB 1.091 39.618 38.487 0.066 0.000 1.190 178 N HN 0.579 nan 8.380 nan 0.000 0.495 179 E N 0.504 120.733 120.200 0.048 0.000 2.058 179 E HA -0.191 4.158 4.350 -0.000 0.000 0.194 179 E C 1.418 178.047 176.600 0.048 0.000 0.997 179 E CA 1.734 58.157 56.400 0.037 0.000 0.801 179 E CB -0.296 29.429 29.700 0.043 0.000 0.746 179 E HN 0.605 nan 8.360 nan 0.000 0.450 180 T N 0.979 115.591 114.554 0.097 0.000 2.708 180 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 180 T C 1.767 176.588 174.700 0.201 0.000 1.037 180 T CA 1.632 63.846 62.100 0.190 0.000 1.146 180 T CB -0.220 68.764 68.868 0.195 0.000 0.865 180 T HN 0.278 nan 8.240 nan 0.000 0.435 181 E N 0.592 120.870 120.200 0.129 0.000 2.150 181 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 181 E C 2.105 178.747 176.600 0.070 0.000 0.985 181 E CA 0.676 57.145 56.400 0.114 0.000 0.814 181 E CB -0.049 29.699 29.700 0.080 0.000 0.752 181 E HN 0.354 nan 8.360 nan 0.000 0.466 182 D N 0.366 120.783 120.400 0.027 0.000 2.117 182 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 182 D C 1.923 178.179 176.300 -0.074 0.000 0.987 182 D CA 1.017 55.005 54.000 -0.019 0.000 0.829 182 D CB 0.124 40.907 40.800 -0.029 0.000 0.961 182 D HN 0.177 nan 8.370 nan 0.000 0.460 183 M N -1.320 118.197 119.600 -0.138 0.000 2.077 183 M HA -0.146 4.333 4.480 -0.000 0.000 0.261 183 M C 1.866 177.923 176.300 -0.405 0.000 1.070 183 M CA 1.554 56.623 55.300 -0.385 0.000 1.125 183 M CB -0.270 31.935 32.600 -0.659 0.000 1.339 183 M HN 0.115 nan 8.290 nan 0.000 0.409 184 W N -0.209 121.094 121.300 0.005 0.000 2.996 184 W HA 0.273 4.933 4.660 -0.000 0.000 0.270 184 W C 1.302 177.824 176.519 0.006 0.000 1.280 184 W CA -0.401 56.948 57.345 0.006 0.000 1.549 184 W CB -0.306 29.158 29.460 0.007 0.000 1.079 184 W HN 0.095 nan 8.180 nan 0.000 0.629 185 G N 0.763 109.673 108.800 0.183 0.000 2.569 185 G HA2 0.067 4.027 3.960 -0.000 0.000 0.249 185 G HA3 0.067 4.027 3.960 -0.000 0.000 0.249 185 G C 0.307 175.253 174.900 0.077 0.000 1.216 185 G CA -0.304 44.866 45.100 0.117 0.000 0.845 185 G HN 0.131 nan 8.290 nan 0.000 0.568 186 E N -0.008 120.231 120.200 0.066 0.000 2.204 186 E HA 0.203 4.553 4.350 -0.000 0.000 0.195 186 E C 1.140 177.758 176.600 0.030 0.000 0.990 186 E CA 1.370 57.798 56.400 0.048 0.000 0.821 186 E CB 0.145 29.873 29.700 0.047 0.000 0.750 186 E HN 0.593 nan 8.360 nan 0.000 0.477 187 A N 0.410 123.248 122.820 0.029 0.000 2.549 187 A HA 0.539 4.859 4.320 -0.000 0.000 0.297 187 A C -1.739 175.849 177.584 0.006 0.000 1.061 187 A CA -0.762 51.285 52.037 0.017 0.000 0.690 187 A CB 1.641 20.660 19.000 0.031 0.000 1.287 187 A HN -0.023 nan 8.150 nan 0.000 0.402 188 D N 1.234 121.626 120.400 -0.014 0.000 2.686 188 D HA 0.489 5.129 4.640 -0.000 0.000 0.249 188 D C -0.965 175.300 176.300 -0.058 0.000 1.260 188 D CA 0.003 53.984 54.000 -0.031 0.000 0.910 188 D CB 1.058 41.836 40.800 -0.037 0.000 1.323 188 D HN 0.488 nan 8.370 nan 0.000 0.561 189 M N 5.720 125.273 119.600 -0.078 0.000 1.960 189 M HA 0.381 4.860 4.480 -0.000 0.000 0.271 189 M C -2.751 173.424 176.300 -0.208 0.000 0.862 189 M CA -1.823 53.383 55.300 -0.156 0.000 0.854 189 M CB 1.739 34.256 32.600 -0.139 0.000 1.575 189 M HN 0.089 nan 8.290 nan 0.000 0.375 190 P HA 0.209 nan 4.420 nan 0.000 0.267 190 P C -1.084 176.040 177.300 -0.293 0.000 1.205 190 P CA 0.398 63.384 63.100 -0.190 0.000 0.765 190 P CB 0.663 32.276 31.700 -0.145 0.000 0.828 191 I N 1.995 122.443 120.570 -0.204 0.000 2.569 191 I HA 0.573 4.743 4.170 -0.000 0.000 0.290 191 I C -0.350 175.754 176.117 -0.023 0.000 1.088 191 I CA -0.865 60.346 61.300 -0.149 0.000 1.047 191 I CB 2.312 40.263 38.000 -0.082 0.000 1.237 191 I HN 0.292 nan 8.210 nan 0.000 0.421 192 A N 7.542 130.380 122.820 0.030 0.000 2.401 192 A HA 0.974 5.294 4.320 -0.000 0.000 0.310 192 A C -0.815 176.799 177.584 0.049 0.000 1.075 192 A CA -0.600 51.450 52.037 0.021 0.000 0.746 192 A CB 1.938 20.936 19.000 -0.003 0.000 1.277 192 A HN 0.694 nan 8.150 nan 0.000 0.425 193 M N 1.536 121.142 119.600 0.011 0.000 2.593 193 M HA 0.436 4.916 4.480 -0.000 0.000 0.290 193 M C -0.987 175.275 176.300 -0.064 0.000 1.244 193 M CA -0.276 55.016 55.300 -0.014 0.000 0.857 193 M CB 2.351 34.926 32.600 -0.043 0.000 1.738 193 M HN 0.692 nan 8.290 nan 0.000 0.461 194 M N 2.672 122.227 119.600 -0.076 0.000 2.365 194 M HA 0.228 4.707 4.480 -0.000 0.000 0.350 194 M C -1.900 174.263 176.300 -0.228 0.000 1.274 194 M CA -1.583 53.641 55.300 -0.127 0.000 1.252 194 M CB 0.556 33.121 32.600 -0.059 0.000 1.297 194 M HN 0.217 nan 8.290 nan 0.000 0.438 195 P HA -0.072 nan 4.420 nan 0.000 0.217 195 P C 1.093 178.172 177.300 -0.368 0.000 1.150 195 P CA 1.207 64.018 63.100 -0.481 0.000 0.832 195 P CB 0.282 31.466 31.700 -0.860 0.000 0.787 196 S N -0.697 114.768 115.700 -0.392 0.000 2.402 196 S HA -0.034 4.436 4.470 -0.000 0.000 0.229 196 S C 1.582 176.135 174.600 -0.077 0.000 1.021 196 S CA 1.029 59.151 58.200 -0.130 0.000 0.974 196 S CB -0.854 62.349 63.200 0.005 0.000 0.800 196 S HN 0.140 nan 8.310 nan 0.000 0.484 197 L N 0.866 122.038 121.223 -0.086 0.000 2.592 197 L HA 0.244 4.584 4.340 -0.000 0.000 0.227 197 L C -0.079 176.760 176.870 -0.051 0.000 1.127 197 L CA -0.058 54.753 54.840 -0.049 0.000 0.884 197 L CB -0.658 41.381 42.059 -0.033 0.000 1.065 197 L HN 0.261 nan 8.230 nan 0.000 0.457 198 N N 0.847 119.501 118.700 -0.078 0.000 2.725 198 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 198 N C -0.493 174.998 175.510 -0.032 0.000 1.031 198 N CA 0.183 53.193 53.050 -0.066 0.000 0.720 198 N CB -0.483 37.969 38.487 -0.058 0.000 0.930 198 N HN 0.305 nan 8.380 nan 0.000 0.543 199 Q N 0.559 120.342 119.800 -0.029 0.000 2.331 199 Q HA 0.390 4.730 4.340 -0.000 0.000 0.267 199 Q C -0.453 175.564 176.000 0.028 0.000 1.006 199 Q CA -0.584 55.220 55.803 0.002 0.000 0.818 199 Q CB 2.194 30.928 28.738 -0.006 0.000 1.276 199 Q HN 0.097 nan 8.270 nan 0.000 0.450 200 V N 2.583 122.539 119.914 0.070 0.000 2.488 200 V HA 0.166 4.286 4.120 -0.000 0.000 0.277 200 V C 1.026 177.172 176.094 0.087 0.000 1.046 200 V CA 0.234 62.608 62.300 0.122 0.000 0.986 200 V CB 1.169 33.114 31.823 0.202 0.000 0.989 200 V HN 0.834 nan 8.190 nan 0.000 0.475 201 T N 4.280 118.884 114.554 0.084 0.000 3.056 201 T HA 0.312 4.662 4.350 -0.000 0.000 0.241 201 T C 0.155 174.890 174.700 0.059 0.000 1.006 201 T CA 0.340 62.472 62.100 0.052 0.000 1.115 201 T CB 0.187 69.073 68.868 0.030 0.000 0.939 201 T HN 0.415 nan 8.240 nan 0.000 0.462 202 L N 0.866 122.137 121.223 0.080 0.000 2.408 202 L HA 0.717 5.056 4.340 -0.000 0.000 0.268 202 L C -2.102 174.860 176.870 0.153 0.000 0.986 202 L CA -1.084 53.801 54.840 0.075 0.000 0.820 202 L CB 2.333 44.398 42.059 0.009 0.000 1.303 202 L HN 0.166 nan 8.230 nan 0.000 0.411 203 F N 3.588 123.527 119.950 -0.019 0.000 2.689 203 F HA 0.478 5.005 4.527 -0.000 0.000 0.332 203 F C -1.184 174.594 175.800 -0.035 0.000 1.209 203 F CA -0.096 57.893 58.000 -0.019 0.000 1.028 203 F CB 1.646 40.633 39.000 -0.022 0.000 1.291 203 F HN 0.476 nan 8.300 nan 0.000 0.500 204 Q N 5.465 125.157 119.800 -0.179 0.000 2.345 204 Q HA 0.628 4.968 4.340 -0.000 0.000 0.275 204 Q C -2.003 173.902 176.000 -0.158 0.000 1.063 204 Q CA -1.197 54.563 55.803 -0.071 0.000 0.819 204 Q CB 3.541 32.233 28.738 -0.078 0.000 1.356 204 Q HN 0.643 nan 8.270 nan 0.000 0.418 205 L N 2.288 123.484 121.223 -0.045 0.000 2.381 205 L HA 0.549 4.889 4.340 -0.000 0.000 0.274 205 L C -1.734 175.115 176.870 -0.035 0.000 0.988 205 L CA -0.123 54.688 54.840 -0.048 0.000 0.824 205 L CB 1.718 43.780 42.059 0.005 0.000 1.263 205 L HN 0.742 nan 8.230 nan 0.000 0.410 206 N N 3.713 122.388 118.700 -0.042 0.000 2.354 206 N HA 0.933 5.673 4.740 -0.000 0.000 0.287 206 N C -0.100 175.393 175.510 -0.027 0.000 1.016 206 N CA -0.113 52.915 53.050 -0.036 0.000 0.871 206 N CB 2.149 40.609 38.487 -0.045 0.000 1.299 206 N HN 1.015 nan 8.380 nan 0.000 0.482 207 G N 0.196 108.984 108.800 -0.021 0.000 2.297 207 G HA2 0.123 4.083 3.960 -0.000 0.000 0.209 207 G HA3 0.123 4.083 3.960 -0.000 0.000 0.209 207 G C -1.503 173.395 174.900 -0.003 0.000 1.267 207 G CA -0.651 44.443 45.100 -0.010 0.000 1.127 207 G HN 0.743 nan 8.290 nan 0.000 0.498 208 S N -0.367 115.338 115.700 0.009 0.000 2.547 208 S HA 0.844 5.314 4.470 -0.000 0.000 0.281 208 S C -0.434 174.184 174.600 0.029 0.000 1.118 208 S CA -0.346 57.861 58.200 0.012 0.000 0.947 208 S CB 1.022 64.230 63.200 0.013 0.000 1.053 208 S HN 0.686 nan 8.310 nan 0.000 0.482 209 M N 2.539 122.158 119.600 0.032 0.000 2.413 209 M HA 0.281 4.761 4.480 -0.000 0.000 0.287 209 M C -0.440 175.895 176.300 0.058 0.000 1.186 209 M CA -0.625 54.713 55.300 0.063 0.000 0.927 209 M CB 2.518 35.185 32.600 0.112 0.000 1.715 209 M HN 0.725 nan 8.290 nan 0.000 0.478 210 T N -0.895 113.702 114.554 0.072 0.000 2.913 210 T HA 0.334 4.684 4.350 -0.000 0.000 0.297 210 T C -2.190 172.584 174.700 0.124 0.000 1.029 210 T CA -1.337 60.806 62.100 0.070 0.000 1.104 210 T CB 0.769 69.673 68.868 0.061 0.000 0.964 210 T HN 0.354 nan 8.240 nan 0.000 0.532 211 P HA -0.138 nan 4.420 nan 0.000 0.218 211 P C 0.928 178.385 177.300 0.263 0.000 1.152 211 P CA 1.179 64.396 63.100 0.195 0.000 0.857 211 P CB 0.044 31.812 31.700 0.114 0.000 0.787 212 D N -0.530 119.963 120.400 0.155 0.000 2.084 212 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 212 D C 1.909 178.279 176.300 0.116 0.000 0.990 212 D CA 1.171 55.242 54.000 0.117 0.000 0.826 212 D CB -0.754 40.091 40.800 0.076 0.000 0.971 212 D HN 0.312 nan 8.370 nan 0.000 0.453 213 E N -0.148 120.125 120.200 0.123 0.000 2.118 213 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 213 E C 1.932 178.621 176.600 0.148 0.000 0.992 213 E CA 0.556 57.023 56.400 0.111 0.000 0.804 213 E CB -0.271 29.491 29.700 0.103 0.000 0.741 213 E HN 0.259 nan 8.360 nan 0.000 0.458 214 F N 1.884 121.869 119.950 0.059 0.000 2.065 214 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 214 F C 2.191 178.070 175.800 0.132 0.000 1.112 214 F CA 1.692 59.734 58.000 0.071 0.000 1.212 214 F CB -0.173 38.852 39.000 0.040 0.000 0.975 214 F HN -0.239 nan 8.300 nan 0.000 0.476 215 R N -0.162 120.172 120.500 -0.277 0.000 2.115 215 R HA -0.141 4.198 4.340 -0.000 0.000 0.230 215 R C 2.343 178.599 176.300 -0.072 0.000 1.111 215 R CA 1.693 57.631 56.100 -0.271 0.000 0.976 215 R CB -0.300 29.963 30.300 -0.061 0.000 0.870 215 R HN 0.505 nan 8.270 nan 0.000 0.445 216 Q N -0.472 119.318 119.800 -0.018 0.000 2.016 216 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 216 Q C 2.201 178.210 176.000 0.014 0.000 0.978 216 Q CA 1.593 57.398 55.803 0.004 0.000 0.833 216 Q CB -0.132 28.619 28.738 0.022 0.000 0.895 216 Q HN 0.344 nan 8.270 nan 0.000 0.427 217 A N 0.579 123.419 122.820 0.033 0.000 1.940 217 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 217 A C 1.881 179.523 177.584 0.097 0.000 1.176 217 A CA 1.250 53.319 52.037 0.055 0.000 0.631 217 A CB -0.782 18.259 19.000 0.069 0.000 0.814 217 A HN 0.428 nan 8.150 nan 0.000 0.446 218 F N 1.436 121.297 119.950 -0.149 0.000 2.102 218 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 218 F C 1.801 177.547 175.800 -0.090 0.000 1.105 218 F CA 1.779 59.693 58.000 -0.143 0.000 1.239 218 F CB -0.626 38.172 39.000 -0.336 0.000 0.991 218 F HN 0.270 nan 8.300 nan 0.000 0.474 219 D N 0.149 120.481 120.400 -0.114 0.000 2.123 219 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 219 D C 2.316 178.547 176.300 -0.115 0.000 0.992 219 D CA 1.307 55.197 54.000 -0.183 0.000 0.833 219 D CB -0.611 40.124 40.800 -0.109 0.000 0.954 219 D HN 0.325 nan 8.370 nan 0.000 0.455 220 L N 0.792 121.987 121.223 -0.047 0.000 2.072 220 L HA 0.005 4.345 4.340 -0.000 0.000 0.205 220 L C 2.154 179.012 176.870 -0.019 0.000 1.079 220 L CA 1.636 56.463 54.840 -0.022 0.000 0.752 220 L CB -0.741 41.319 42.059 0.003 0.000 0.906 220 L HN -0.036 nan 8.230 nan 0.000 0.436 221 A N -0.847 121.973 122.820 0.000 0.000 1.917 221 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 221 A C 2.256 179.826 177.584 -0.022 0.000 1.182 221 A CA 2.277 54.321 52.037 0.012 0.000 0.633 221 A CB -1.246 17.799 19.000 0.075 0.000 0.819 221 A HN 0.332 nan 8.150 nan 0.000 0.448 222 V N -0.049 119.815 119.914 -0.083 0.000 2.255 222 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 222 V C 2.463 178.516 176.094 -0.068 0.000 1.051 222 V CA 2.521 64.754 62.300 -0.111 0.000 1.018 222 V CB -0.774 30.927 31.823 -0.203 0.000 0.641 222 V HN 0.573 nan 8.190 nan 0.000 0.445 223 K N 0.130 120.495 120.400 -0.059 0.000 2.074 223 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 223 K C 2.219 178.810 176.600 -0.015 0.000 1.048 223 K CA 1.568 57.836 56.287 -0.033 0.000 0.926 223 K CB -0.719 31.766 32.500 -0.025 0.000 0.713 223 K HN 0.584 nan 8.250 nan 0.000 0.444 224 G N 1.347 110.142 108.800 -0.008 0.000 2.433 224 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 224 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 224 G C 1.497 176.397 174.900 -0.001 0.000 1.186 224 G CA 0.798 45.900 45.100 0.004 0.000 0.779 224 G HN 0.152 nan 8.290 nan 0.000 0.543 225 I N 1.324 121.893 120.570 -0.002 0.000 2.248 225 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 225 I C 2.525 178.661 176.117 0.032 0.000 1.107 225 I CA 1.034 62.338 61.300 0.007 0.000 1.373 225 I CB -0.183 37.807 38.000 -0.017 0.000 1.055 225 I HN 0.106 nan 8.210 nan 0.000 0.418 226 N N 0.881 119.590 118.700 0.016 0.000 2.120 226 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 226 N C 1.897 177.443 175.510 0.060 0.000 1.024 226 N CA 1.479 54.563 53.050 0.057 0.000 0.852 226 N CB -0.370 38.129 38.487 0.020 0.000 1.003 226 N HN 0.367 nan 8.380 nan 0.000 0.424 227 I N 1.095 121.659 120.570 -0.010 0.000 2.226 227 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 227 I C 2.035 178.063 176.117 -0.149 0.000 1.100 227 I CA 0.930 62.174 61.300 -0.094 0.000 1.374 227 I CB -0.258 37.665 38.000 -0.128 0.000 1.057 227 I HN 0.027 nan 8.210 nan 0.000 0.413 228 I N -0.344 120.179 120.570 -0.078 0.000 2.179 228 I HA -0.339 3.831 4.170 -0.000 0.000 0.242 228 I C 2.639 178.787 176.117 0.052 0.000 1.088 228 I CA 1.514 62.798 61.300 -0.025 0.000 1.357 228 I CB -0.568 37.476 38.000 0.073 0.000 1.051 228 I HN 0.201 nan 8.210 nan 0.000 0.409 229 Y N 2.367 122.646 120.300 -0.035 0.000 2.256 229 Y HA -0.274 4.276 4.550 -0.000 0.000 0.288 229 Y C 2.358 178.238 175.900 -0.033 0.000 1.155 229 Y CA 1.515 59.605 58.100 -0.017 0.000 1.203 229 Y CB -0.522 37.929 38.460 -0.016 0.000 0.980 229 Y HN 0.222 nan 8.280 nan 0.000 0.530 230 N N 0.176 118.804 118.700 -0.120 0.000 2.188 230 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 230 N C 1.880 177.272 175.510 -0.196 0.000 1.018 230 N CA 1.581 54.511 53.050 -0.199 0.000 0.858 230 N CB -0.372 38.045 38.487 -0.117 0.000 0.989 230 N HN 0.416 nan 8.380 nan 0.000 0.426 231 L N 1.246 122.361 121.223 -0.180 0.000 2.156 231 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 231 L C 2.134 178.913 176.870 -0.152 0.000 1.095 231 L CA 0.909 55.641 54.840 -0.180 0.000 0.770 231 L CB -0.320 41.601 42.059 -0.229 0.000 0.914 231 L HN 0.119 nan 8.230 nan 0.000 0.439 232 E N 0.028 120.157 120.200 -0.118 0.000 2.051 232 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 232 E C 2.371 178.894 176.600 -0.129 0.000 0.991 232 E CA 0.765 57.122 56.400 -0.071 0.000 0.799 232 E CB -0.036 29.680 29.700 0.027 0.000 0.748 232 E HN 0.335 nan 8.360 nan 0.000 0.449 233 R N 0.712 121.067 120.500 -0.243 0.000 2.091 233 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 233 R C 2.302 178.521 176.300 -0.136 0.000 1.136 233 R CA 1.382 57.347 56.100 -0.225 0.000 0.959 233 R CB -0.201 29.907 30.300 -0.319 0.000 0.856 233 R HN 0.093 nan 8.270 nan 0.000 0.437 234 E N 0.620 120.741 120.200 -0.132 0.000 2.072 234 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 234 E C 1.697 178.252 176.600 -0.076 0.000 0.985 234 E CA 1.605 57.948 56.400 -0.095 0.000 0.801 234 E CB -0.210 29.431 29.700 -0.099 0.000 0.750 234 E HN 0.294 nan 8.360 nan 0.000 0.452 235 A N 0.087 122.854 122.820 -0.089 0.000 2.019 235 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 235 A C 2.112 179.678 177.584 -0.030 0.000 1.164 235 A CA 1.245 53.243 52.037 -0.066 0.000 0.644 235 A CB -0.560 18.386 19.000 -0.089 0.000 0.805 235 A HN 0.339 nan 8.150 nan 0.000 0.449 236 L N -0.619 120.582 121.223 -0.036 0.000 2.044 236 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 236 L C 2.344 179.206 176.870 -0.014 0.000 1.075 236 L CA 2.063 56.892 54.840 -0.020 0.000 0.747 236 L CB -0.462 41.580 42.059 -0.029 0.000 0.903 236 L HN 0.300 nan 8.230 nan 0.000 0.435 237 K N -1.035 119.350 120.400 -0.024 0.000 2.001 237 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 237 K C 1.901 178.499 176.600 -0.003 0.000 1.048 237 K CA 1.643 57.921 56.287 -0.015 0.000 0.932 237 K CB -0.221 32.265 32.500 -0.024 0.000 0.715 237 K HN 0.397 nan 8.250 nan 0.000 0.437 238 S N -0.329 115.371 115.700 0.000 0.000 2.556 238 S HA 0.189 4.658 4.470 -0.000 0.000 0.216 238 S C 0.535 175.166 174.600 0.052 0.000 0.970 238 S CA 0.009 58.222 58.200 0.022 0.000 0.912 238 S CB 0.361 63.574 63.200 0.022 0.000 0.790 238 S HN 0.163 nan 8.310 nan 0.000 0.504 239 K N -1.025 119.400 120.400 0.043 0.000 3.495 239 K HA -0.211 4.109 4.320 -0.000 0.000 0.315 239 K C -0.721 175.971 176.600 0.153 0.000 1.301 239 K CA 1.665 57.992 56.287 0.067 0.000 0.985 239 K CB -1.752 30.778 32.500 0.051 0.000 1.244 239 K HN 0.728 nan 8.250 nan 0.000 0.433 240 Y N -1.159 119.120 120.300 -0.035 0.000 2.399 240 Y HA 0.531 5.080 4.550 -0.000 0.000 0.327 240 Y C -1.476 174.398 175.900 -0.043 0.000 1.111 240 Y CA -1.114 56.962 58.100 -0.040 0.000 1.047 240 Y CB 1.713 40.156 38.460 -0.028 0.000 1.259 240 Y HN -0.230 nan 8.280 nan 0.000 0.434 241 V N 5.831 125.371 119.914 -0.623 0.000 2.760 241 V HA 0.501 4.621 4.120 -0.000 0.000 0.309 241 V C -1.104 174.648 176.094 -0.571 0.000 1.077 241 V CA -0.853 61.157 62.300 -0.483 0.000 0.910 241 V CB 2.186 33.844 31.823 -0.274 0.000 1.008 241 V HN 0.734 nan 8.190 nan 0.000 0.424 242 E N 3.419 123.399 120.200 -0.366 0.000 2.246 242 E HA 0.464 4.814 4.350 -0.000 0.000 0.266 242 E C -1.906 174.690 176.600 -0.007 0.000 0.880 242 E CA -0.519 55.750 56.400 -0.218 0.000 0.762 242 E CB 2.936 32.509 29.700 -0.213 0.000 1.180 242 E HN 0.525 nan 8.360 nan 0.000 0.416 243 F N 2.325 122.193 119.950 -0.137 0.000 2.577 243 F HA 0.360 4.886 4.527 -0.000 0.000 0.344 243 F C -0.184 175.585 175.800 -0.052 0.000 1.145 243 F CA -0.569 57.380 58.000 -0.085 0.000 0.996 243 F CB 0.553 39.505 39.000 -0.080 0.000 1.248 243 F HN 0.348 nan 8.300 nan 0.000 0.447 244 K N 4.633 124.720 120.400 -0.522 0.000 2.401 244 K HA 0.240 4.560 4.320 -0.000 0.000 0.278 244 K C 0.160 176.224 176.600 -0.894 0.000 1.018 244 K CA -0.290 55.696 56.287 -0.502 0.000 0.981 244 K CB -0.095 32.220 32.500 -0.309 0.000 0.933 244 K HN 0.803 nan 8.250 nan 0.000 0.477 245 E N 1.490 121.397 120.200 -0.488 0.000 2.534 245 E HA 0.070 4.420 4.350 -0.000 0.000 0.264 245 E C 0.149 176.562 176.600 -0.313 0.000 0.981 245 E CA 0.855 57.059 56.400 -0.326 0.000 0.948 245 E CB 0.178 29.819 29.700 -0.099 0.000 0.934 245 E HN 0.777 nan 8.360 nan 0.000 0.459 246 E N 0.367 120.501 120.200 -0.109 0.000 2.429 246 E HA 0.415 4.765 4.350 -0.000 0.000 0.280 246 E C -0.608 176.063 176.600 0.119 0.000 1.068 246 E CA -1.151 55.252 56.400 0.006 0.000 0.837 246 E CB 0.469 30.153 29.700 -0.027 0.000 1.357 246 E HN 0.430 nan 8.360 nan 0.000 0.455 247 G N 0.735 109.581 108.800 0.077 0.000 2.441 247 G HA2 0.323 4.283 3.960 -0.000 0.000 0.243 247 G HA3 0.323 4.283 3.960 -0.000 0.000 0.243 247 G C 0.300 175.253 174.900 0.087 0.000 1.281 247 G CA -0.245 44.898 45.100 0.072 0.000 0.854 247 G HN 0.323 nan 8.290 nan 0.000 0.560 248 V N 0.000 119.957 119.914 0.071 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 0.056 0.000 1.235 248 V CB 0.000 31.845 31.823 0.037 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556