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_B 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 0.000 176.435 176.600 -0.275 0.000 1.382 8 E CA 0.000 56.324 56.400 -0.126 0.000 0.976 8 E CB 0.000 29.632 29.700 -0.113 0.000 0.812 9 R N 3.100 123.409 120.500 -0.319 0.000 2.351 9 R HA 0.336 4.677 4.340 0.002 0.000 0.318 9 R C -1.845 174.108 176.300 -0.579 0.000 1.055 9 R CA -1.195 54.530 56.100 -0.625 0.000 0.968 9 R CB 0.288 30.407 30.300 -0.301 0.000 0.974 9 R HN 0.503 nan 8.270 nan 0.000 0.439 10 P HA -0.028 nan 4.420 nan 0.000 0.267 10 P C -0.854 176.259 177.300 -0.312 0.000 1.200 10 P CA 0.053 62.853 63.100 -0.500 0.000 0.772 10 P CB 0.646 32.015 31.700 -0.553 0.000 0.855 11 K N 1.927 122.219 120.400 -0.179 0.000 2.297 11 K HA 0.188 4.509 4.320 0.002 0.000 0.286 11 K C 0.857 177.418 176.600 -0.064 0.000 1.053 11 K CA -0.370 55.857 56.287 -0.100 0.000 0.940 11 K CB 0.325 32.782 32.500 -0.071 0.000 1.019 11 K HN 0.344 nan 8.250 nan 0.000 0.475 12 L N 4.140 125.346 121.223 -0.029 0.000 2.185 12 L HA 0.131 4.473 4.340 0.002 0.000 0.198 12 L C 0.480 177.356 176.870 0.009 0.000 1.079 12 L CA 0.242 55.086 54.840 0.007 0.000 0.780 12 L CB -0.028 42.056 42.059 0.041 0.000 0.955 12 L HN 0.553 nan 8.230 nan 0.000 0.462 13 I N 0.896 121.471 120.570 0.008 0.000 2.337 13 I HA 0.134 4.305 4.170 0.002 0.000 0.291 13 I C 0.151 176.268 176.117 -0.000 0.000 1.046 13 I CA 0.280 61.585 61.300 0.008 0.000 1.324 13 I CB 0.500 38.507 38.000 0.013 0.000 1.409 13 I HN 0.004 nan 8.210 nan 0.000 0.494 14 L N 4.884 126.107 121.223 -0.000 0.000 2.744 14 L HA 0.358 4.700 4.340 0.002 0.000 0.218 14 L C 0.722 177.590 176.870 -0.003 0.000 1.190 14 L CA -0.741 54.096 54.840 -0.005 0.000 0.869 14 L CB 0.132 42.188 42.059 -0.005 0.000 1.652 14 L HN 0.404 nan 8.230 nan 0.000 0.519 15 D N -0.419 119.979 120.400 -0.004 0.000 2.349 15 D HA -0.022 4.620 4.640 0.002 0.000 0.224 15 D C -0.148 176.151 176.300 -0.001 0.000 1.029 15 D CA 0.515 54.513 54.000 -0.003 0.000 0.879 15 D CB -0.214 40.583 40.800 -0.005 0.000 0.906 15 D HN 0.483 nan 8.370 nan 0.000 0.528 16 D N -1.844 118.556 120.400 0.000 0.000 2.952 16 D HA 0.263 4.904 4.640 0.002 0.000 0.373 16 D C 1.242 177.545 176.300 0.004 0.000 1.360 16 D CA -0.641 53.360 54.000 0.002 0.000 0.788 16 D CB -0.113 40.688 40.800 0.002 0.000 1.192 16 D HN -0.003 nan 8.370 nan 0.000 0.462 17 G N 0.672 109.476 108.800 0.005 0.000 2.205 17 G HA2 -0.402 3.560 3.960 0.002 0.000 0.269 17 G HA3 -0.402 3.560 3.960 0.002 0.000 0.269 17 G C 0.414 175.320 174.900 0.011 0.000 0.977 17 G CA 0.705 45.811 45.100 0.009 0.000 0.652 17 G HN 0.541 nan 8.290 nan 0.000 0.539 18 K N 0.529 120.934 120.400 0.009 0.000 2.319 18 K HA 0.430 4.751 4.320 0.002 0.000 0.265 18 K C 1.346 177.954 176.600 0.013 0.000 1.000 18 K CA -0.235 56.059 56.287 0.011 0.000 0.943 18 K CB 0.463 32.968 32.500 0.008 0.000 0.950 18 K HN 0.346 nan 8.250 nan 0.000 0.485 19 R N -0.260 120.251 120.500 0.018 0.000 2.519 19 R HA 0.075 4.417 4.340 0.002 0.000 0.244 19 R C 1.715 178.027 176.300 0.020 0.000 1.241 19 R CA 0.006 56.119 56.100 0.022 0.000 1.120 19 R CB 0.154 30.473 30.300 0.030 0.000 1.333 19 R HN 0.777 nan 8.270 nan 0.000 0.587 20 T N -1.259 113.310 114.554 0.026 0.000 2.788 20 T HA -0.152 4.199 4.350 0.002 0.000 0.268 20 T C 1.098 175.812 174.700 0.024 0.000 1.044 20 T CA 1.545 63.659 62.100 0.024 0.000 1.139 20 T CB -0.332 68.556 68.868 0.035 0.000 0.867 20 T HN 0.694 nan 8.240 nan 0.000 0.454 21 D N 1.041 121.458 120.400 0.028 0.000 2.328 21 D HA 0.254 4.896 4.640 0.002 0.000 0.226 21 D C 1.526 177.836 176.300 0.018 0.000 1.066 21 D CA 0.361 54.376 54.000 0.025 0.000 0.861 21 D CB -0.763 40.056 40.800 0.031 0.000 0.912 21 D HN 0.600 nan 8.370 nan 0.000 0.521 22 G N 0.404 109.213 108.800 0.015 0.000 2.143 22 G HA2 -0.323 3.638 3.960 0.002 0.000 0.249 22 G HA3 -0.323 3.638 3.960 0.002 0.000 0.249 22 G C 0.191 175.098 174.900 0.011 0.000 0.981 22 G CA -0.147 44.959 45.100 0.010 0.000 0.665 22 G HN 0.448 nan 8.290 nan 0.000 0.528 23 R N 0.286 120.796 120.500 0.017 0.000 2.459 23 R HA 0.478 4.820 4.340 0.002 0.000 0.281 23 R C 0.697 177.010 176.300 0.021 0.000 1.050 23 R CA -0.475 55.637 56.100 0.020 0.000 1.055 23 R CB 0.808 31.126 30.300 0.030 0.000 1.045 23 R HN 0.210 nan 8.270 nan 0.000 0.495 24 K N 2.432 122.844 120.400 0.021 0.000 2.219 24 K HA 0.073 4.394 4.320 0.002 0.000 0.258 24 K C -1.611 175.005 176.600 0.027 0.000 1.008 24 K CA -1.508 54.792 56.287 0.021 0.000 0.928 24 K CB 0.526 33.038 32.500 0.019 0.000 0.983 24 K HN 0.260 nan 8.250 nan 0.000 0.484 25 P HA -0.196 nan 4.420 nan 0.000 0.220 25 P C -0.046 177.273 177.300 0.031 0.000 1.144 25 P CA 1.417 64.533 63.100 0.028 0.000 0.800 25 P CB 0.106 31.821 31.700 0.025 0.000 0.772 26 D N -1.633 118.786 120.400 0.031 0.000 2.643 26 D HA 0.061 4.702 4.640 0.002 0.000 0.244 26 D C -0.215 176.114 176.300 0.048 0.000 1.257 26 D CA -0.076 53.945 54.000 0.035 0.000 0.831 26 D CB -0.068 40.749 40.800 0.028 0.000 1.043 26 D HN 0.167 nan 8.370 nan 0.000 0.488 27 E N 0.692 120.923 120.200 0.053 0.000 2.171 27 E HA 0.406 4.758 4.350 0.002 0.000 0.271 27 E C -0.169 176.485 176.600 0.090 0.000 0.916 27 E CA -0.851 55.591 56.400 0.070 0.000 0.774 27 E CB 2.695 32.425 29.700 0.050 0.000 1.128 27 E HN 0.136 nan 8.360 nan 0.000 0.403 28 L N 2.655 123.962 121.223 0.141 0.000 2.436 28 L HA 0.325 4.666 4.340 0.002 0.000 0.265 28 L C 0.919 177.893 176.870 0.173 0.000 1.168 28 L CA -0.306 54.638 54.840 0.174 0.000 0.815 28 L CB 0.490 42.699 42.059 0.250 0.000 1.109 28 L HN 0.351 nan 8.230 nan 0.000 0.462 29 R N 0.380 120.971 120.500 0.152 0.000 2.649 29 R HA 0.166 4.507 4.340 0.002 0.000 0.270 29 R C 0.047 176.453 176.300 0.177 0.000 1.105 29 R CA -0.474 55.702 56.100 0.128 0.000 1.193 29 R CB 0.646 31.011 30.300 0.108 0.000 1.120 29 R HN 0.732 nan 8.270 nan 0.000 0.561 30 S N 1.227 116.991 115.700 0.107 0.000 2.525 30 S HA 0.141 4.612 4.470 0.002 0.000 0.285 30 S C 0.287 174.990 174.600 0.171 0.000 1.283 30 S CA -0.326 57.934 58.200 0.100 0.000 1.072 30 S CB 0.001 63.210 63.200 0.015 0.000 0.867 30 S HN 0.336 nan 8.310 nan 0.000 0.492 31 I N 2.628 123.358 120.570 0.266 0.000 2.412 31 I HA 0.489 4.660 4.170 0.002 0.000 0.296 31 I C 0.197 176.312 176.117 -0.004 0.000 0.987 31 I CA -0.442 60.945 61.300 0.145 0.000 1.180 31 I CB 1.654 39.732 38.000 0.131 0.000 1.340 31 I HN 0.649 nan 8.210 nan 0.000 0.455 32 K N 7.413 127.729 120.400 -0.141 0.000 2.565 32 K HA 0.633 4.955 4.320 0.002 0.000 0.249 32 K C -1.799 174.597 176.600 -0.340 0.000 0.958 32 K CA -0.463 55.702 56.287 -0.204 0.000 0.806 32 K CB 1.671 34.124 32.500 -0.078 0.000 1.194 32 K HN 0.537 nan 8.250 nan 0.000 0.434 33 I N 3.446 123.784 120.570 -0.386 0.000 2.545 33 I HA 0.364 4.535 4.170 0.002 0.000 0.292 33 I C -0.780 175.274 176.117 -0.105 0.000 1.040 33 I CA -0.681 60.406 61.300 -0.354 0.000 1.068 33 I CB 2.182 39.906 38.000 -0.460 0.000 1.251 33 I HN 0.634 nan 8.210 nan 0.000 0.424 34 E N 5.682 125.901 120.200 0.031 0.000 2.321 34 E HA 0.644 4.996 4.350 0.002 0.000 0.278 34 E C -1.925 174.724 176.600 0.083 0.000 0.902 34 E CA -0.904 55.584 56.400 0.148 0.000 0.758 34 E CB 2.322 32.204 29.700 0.305 0.000 1.213 34 E HN 0.214 nan 8.360 nan 0.000 0.426 35 L N 1.214 122.478 121.223 0.069 0.000 2.365 35 L HA 0.599 4.940 4.340 0.002 0.000 0.267 35 L C 1.216 178.103 176.870 0.028 0.000 1.033 35 L CA 0.729 55.595 54.840 0.043 0.000 0.802 35 L CB 1.183 43.261 42.059 0.032 0.000 1.267 35 L HN 0.964 nan 8.230 nan 0.000 0.457 36 G N 0.607 109.415 108.800 0.013 0.000 2.356 36 G HA2 -0.225 3.737 3.960 0.002 0.000 0.296 36 G HA3 -0.225 3.737 3.960 0.002 0.000 0.296 36 G C 0.678 175.577 174.900 -0.001 0.000 1.022 36 G CA 0.644 45.743 45.100 -0.001 0.000 0.961 36 G HN 0.552 nan 8.290 nan 0.000 0.510 37 V N -0.744 119.174 119.914 0.007 0.000 3.052 37 V HA 0.379 4.501 4.120 0.002 0.000 0.254 37 V C 1.298 177.395 176.094 0.006 0.000 1.100 37 V CA 1.080 63.384 62.300 0.007 0.000 1.112 37 V CB 0.001 31.837 31.823 0.021 0.000 0.738 37 V HN 0.413 nan 8.190 nan 0.000 0.469 38 L N 0.425 121.650 121.223 0.003 0.000 2.307 38 L HA 0.427 4.769 4.340 0.002 0.000 0.284 38 L C 1.073 177.941 176.870 -0.004 0.000 1.023 38 L CA -0.546 54.297 54.840 0.006 0.000 0.810 38 L CB 1.483 43.549 42.059 0.011 0.000 1.231 38 L HN -0.078 nan 8.230 nan 0.000 0.423 39 K N 1.267 121.670 120.400 0.006 0.000 2.025 39 K HA -0.061 4.260 4.320 0.002 0.000 0.207 39 K C 1.534 178.142 176.600 0.013 0.000 1.049 39 K CA 1.471 57.762 56.287 0.007 0.000 0.933 39 K CB 0.007 32.515 32.500 0.012 0.000 0.714 39 K HN 0.486 nan 8.250 nan 0.000 0.438 40 N N 0.122 118.845 118.700 0.038 0.000 2.416 40 N HA 0.033 4.775 4.740 0.002 0.000 0.177 40 N C 0.149 175.713 175.510 0.090 0.000 1.036 40 N CA 0.362 53.463 53.050 0.086 0.000 0.901 40 N CB 0.160 38.724 38.487 0.128 0.000 0.976 40 N HN 0.106 nan 8.380 nan 0.000 0.444 41 A N 0.969 123.748 122.820 -0.068 0.000 2.366 41 A HA 0.091 4.412 4.320 0.002 0.000 0.249 41 A C 0.767 178.151 177.584 -0.333 0.000 1.084 41 A CA -0.133 51.614 52.037 -0.484 0.000 0.794 41 A CB 0.481 19.230 19.000 -0.418 0.000 1.034 41 A HN 0.025 nan 8.150 nan 0.000 0.491 42 D N 0.217 120.354 120.400 -0.439 0.000 2.234 42 D HA 0.166 4.807 4.640 0.002 0.000 0.205 42 D C 0.797 177.002 176.300 -0.158 0.000 0.962 42 D CA 1.773 55.650 54.000 -0.206 0.000 0.855 42 D CB 0.236 40.942 40.800 -0.157 0.000 0.951 42 D HN 0.707 nan 8.370 nan 0.000 0.500 43 G N -0.588 108.096 108.800 -0.192 0.000 2.759 43 G HA2 0.501 4.463 3.960 0.002 0.000 0.297 43 G HA3 0.501 4.463 3.960 0.002 0.000 0.297 43 G C -1.158 173.683 174.900 -0.099 0.000 1.434 43 G CA -0.455 44.580 45.100 -0.109 0.000 0.980 43 G HN 0.028 nan 8.290 nan 0.000 0.531 44 S N -0.740 114.933 115.700 -0.046 0.000 2.588 44 S HA 0.953 5.424 4.470 0.002 0.000 0.275 44 S C -0.541 174.073 174.600 0.023 0.000 1.130 44 S CA -0.453 57.739 58.200 -0.013 0.000 0.855 44 S CB 2.151 65.343 63.200 -0.014 0.000 1.116 44 S HN 2.281 nan 8.310 nan 0.000 0.472 45 A N 1.134 123.985 122.820 0.052 0.000 2.566 45 A HA 0.738 5.059 4.320 0.002 0.000 0.297 45 A C -1.430 176.218 177.584 0.107 0.000 1.059 45 A CA -0.725 51.360 52.037 0.081 0.000 0.691 45 A CB 0.863 19.924 19.000 0.102 0.000 1.282 45 A HN 0.828 nan 8.150 nan 0.000 0.401 46 I N 1.623 122.257 120.570 0.108 0.000 2.378 46 I HA 0.485 4.657 4.170 0.002 0.000 0.291 46 I C -0.930 175.279 176.117 0.153 0.000 0.992 46 I CA -0.341 61.036 61.300 0.130 0.000 1.154 46 I CB 1.553 39.615 38.000 0.102 0.000 1.315 46 I HN 0.667 nan 8.210 nan 0.000 0.448 47 F N 5.288 125.271 119.950 0.055 0.000 2.507 47 F HA 0.472 5.000 4.527 0.002 0.000 0.325 47 F C -0.482 175.349 175.800 0.053 0.000 1.116 47 F CA -0.369 57.661 58.000 0.050 0.000 0.930 47 F CB 1.515 40.542 39.000 0.045 0.000 1.146 47 F HN 0.415 nan 8.300 nan 0.000 0.447 48 E N 7.031 127.415 120.200 0.307 0.000 2.241 48 E HA 0.349 4.700 4.350 0.002 0.000 0.263 48 E C -1.050 175.736 176.600 0.309 0.000 0.882 48 E CA -0.735 55.826 56.400 0.269 0.000 0.769 48 E CB 2.512 32.286 29.700 0.123 0.000 1.185 48 E HN 0.534 nan 8.360 nan 0.000 0.415 49 M N 2.479 122.266 119.600 0.311 0.000 2.114 49 M HA 0.310 4.791 4.480 0.002 0.000 0.332 49 M C 0.821 177.212 176.300 0.153 0.000 1.014 49 M CA -0.073 55.373 55.300 0.243 0.000 0.956 49 M CB 1.474 34.211 32.600 0.227 0.000 1.551 49 M HN 0.902 nan 8.290 nan 0.000 0.427 50 G N 3.823 112.700 108.800 0.128 0.000 2.665 50 G HA2 -0.358 3.603 3.960 0.002 0.000 0.326 50 G HA3 -0.358 3.603 3.960 0.002 0.000 0.326 50 G C 0.540 175.491 174.900 0.085 0.000 1.231 50 G CA 0.765 45.920 45.100 0.091 0.000 0.992 50 G HN 0.725 nan 8.290 nan 0.000 0.549 51 N N 1.284 120.030 118.700 0.077 0.000 2.236 51 N HA 0.166 4.907 4.740 0.002 0.000 0.196 51 N C 0.333 175.890 175.510 0.078 0.000 1.114 51 N CA 0.929 54.022 53.050 0.072 0.000 0.859 51 N CB 0.432 38.955 38.487 0.060 0.000 0.982 51 N HN 0.519 nan 8.380 nan 0.000 0.493 52 T N 1.616 116.222 114.554 0.086 0.000 2.737 52 T HA 0.292 4.644 4.350 0.002 0.000 0.296 52 T C 0.228 174.998 174.700 0.115 0.000 0.922 52 T CA -0.045 62.107 62.100 0.087 0.000 1.079 52 T CB 0.800 69.713 68.868 0.076 0.000 0.892 52 T HN -0.048 nan 8.240 nan 0.000 0.514 53 K N 1.841 122.303 120.400 0.104 0.000 2.324 53 K HA 0.766 5.087 4.320 0.002 0.000 0.253 53 K C -0.774 175.886 176.600 0.101 0.000 0.932 53 K CA -0.770 55.592 56.287 0.125 0.000 0.799 53 K CB 2.332 34.900 32.500 0.113 0.000 1.154 53 K HN 0.633 nan 8.250 nan 0.000 0.425 54 A N 2.868 125.763 122.820 0.124 0.000 2.454 54 A HA 0.748 5.070 4.320 0.002 0.000 0.302 54 A C -1.456 176.196 177.584 0.114 0.000 1.079 54 A CA -0.780 51.310 52.037 0.089 0.000 0.731 54 A CB 1.038 20.080 19.000 0.069 0.000 1.299 54 A HN 0.804 nan 8.150 nan 0.000 0.413 55 I N 0.987 121.610 120.570 0.088 0.000 2.498 55 I HA 0.725 4.897 4.170 0.002 0.000 0.290 55 I C -0.203 175.971 176.117 0.096 0.000 1.032 55 I CA -0.603 60.755 61.300 0.097 0.000 1.073 55 I CB 1.701 39.754 38.000 0.089 0.000 1.251 55 I HN 0.830 nan 8.210 nan 0.000 0.426 56 A N 6.083 128.963 122.820 0.099 0.000 2.355 56 A HA 0.924 5.245 4.320 0.002 0.000 0.317 56 A C -1.064 176.572 177.584 0.086 0.000 1.094 56 A CA -0.455 51.642 52.037 0.100 0.000 0.764 56 A CB 1.514 20.566 19.000 0.086 0.000 1.230 56 A HN 0.870 nan 8.150 nan 0.000 0.448 57 A N 1.618 124.510 122.820 0.120 0.000 2.365 57 A HA 0.741 5.062 4.320 0.002 0.000 0.318 57 A C -0.878 176.737 177.584 0.051 0.000 1.091 57 A CA -0.485 51.590 52.037 0.064 0.000 0.763 57 A CB 1.338 20.417 19.000 0.131 0.000 1.248 57 A HN 1.139 nan 8.150 nan 0.000 0.442 58 V N 1.845 121.676 119.914 -0.138 0.000 2.555 58 V HA 0.391 4.513 4.120 0.002 0.000 0.302 58 V C -1.394 174.470 176.094 -0.382 0.000 1.038 58 V CA -0.322 61.899 62.300 -0.131 0.000 0.887 58 V CB 1.482 33.246 31.823 -0.098 0.000 0.991 58 V HN 0.783 nan 8.190 nan 0.000 0.434 59 Y N 2.594 122.924 120.300 0.050 0.000 2.464 59 Y HA 0.574 5.125 4.550 0.002 0.000 0.326 59 Y C 1.089 176.975 175.900 -0.023 0.000 0.969 59 Y CA -0.381 57.743 58.100 0.040 0.000 1.270 59 Y CB 1.448 39.971 38.460 0.105 0.000 1.103 59 Y HN 0.801 nan 8.280 nan 0.000 0.491 60 G N 3.813 112.616 108.800 0.004 0.000 2.825 60 G HA2 0.076 4.038 3.960 0.002 0.000 0.241 60 G HA3 0.076 4.038 3.960 0.002 0.000 0.241 60 G C -2.570 172.268 174.900 -0.103 0.000 1.239 60 G CA -1.044 44.005 45.100 -0.086 0.000 0.859 60 G HN 0.340 nan 8.290 nan 0.000 0.598 61 P HA 0.130 nan 4.420 nan 0.000 0.258 61 P C -0.328 176.921 177.300 -0.084 0.000 1.187 61 P CA 0.681 63.627 63.100 -0.257 0.000 0.767 61 P CB 0.180 31.506 31.700 -0.623 0.000 0.770 62 K N 1.659 122.043 120.400 -0.026 0.000 2.482 62 K HA 0.488 4.810 4.320 0.002 0.000 0.257 62 K C -0.588 176.024 176.600 0.020 0.000 0.969 62 K CA -1.065 55.230 56.287 0.012 0.000 0.842 62 K CB 2.012 34.528 32.500 0.026 0.000 1.359 62 K HN 0.188 nan 8.250 nan 0.000 0.441 63 E N 1.015 121.231 120.200 0.026 0.000 2.428 63 E HA 0.031 4.383 4.350 0.002 0.000 0.257 63 E C -0.588 176.021 176.600 0.015 0.000 1.197 63 E CA -0.073 56.342 56.400 0.025 0.000 0.974 63 E CB 0.514 30.229 29.700 0.026 0.000 0.976 63 E HN 0.368 nan 8.360 nan 0.000 0.463 64 M N 0.966 120.571 119.600 0.009 0.000 2.180 64 M HA 0.140 4.622 4.480 0.002 0.000 0.350 64 M C 1.224 177.522 176.300 -0.004 0.000 1.125 64 M CA 0.194 55.492 55.300 -0.004 0.000 1.031 64 M CB 1.101 33.689 32.600 -0.020 0.000 1.623 64 M HN 0.850 nan 8.290 nan 0.000 0.451 65 H N 2.656 121.724 119.070 -0.004 0.000 2.319 65 H HA 0.035 4.592 4.556 0.002 0.000 0.299 65 H C -1.389 173.940 175.328 0.002 0.000 1.092 65 H CA 1.109 57.157 56.048 0.000 0.000 1.302 65 H CB -2.254 27.507 29.762 -0.001 0.000 1.373 65 H HN 0.577 nan 8.280 nan 0.000 0.497 66 P HA 0.279 nan 4.420 nan 0.000 0.288 66 P C 0.451 177.716 177.300 -0.057 0.000 1.363 66 P CA -0.470 62.616 63.100 -0.023 0.000 0.837 66 P CB 1.381 33.037 31.700 -0.073 0.000 0.981 67 R N 2.296 122.811 120.500 0.025 0.000 2.094 67 R HA -0.178 4.164 4.340 0.002 0.000 0.239 67 R C 2.073 178.382 176.300 0.015 0.000 1.137 67 R CA 1.900 58.019 56.100 0.032 0.000 0.943 67 R CB -0.649 29.692 30.300 0.068 0.000 0.850 67 R HN 0.695 nan 8.270 nan 0.000 0.433 68 H N -0.285 118.791 119.070 0.010 0.000 2.518 68 H HA -0.065 4.493 4.556 0.002 0.000 0.289 68 H C 1.837 177.171 175.328 0.010 0.000 1.051 68 H CA 0.868 56.921 56.048 0.010 0.000 1.280 68 H CB -0.388 29.378 29.762 0.008 0.000 1.380 68 H HN 0.220 nan 8.280 nan 0.000 0.566 69 L N 1.979 122.865 121.223 -0.563 0.000 2.492 69 L HA -0.011 4.331 4.340 0.002 0.000 0.223 69 L C 1.217 177.999 176.870 -0.146 0.000 1.132 69 L CA 0.182 54.795 54.840 -0.378 0.000 0.850 69 L CB -0.001 41.823 42.059 -0.392 0.000 0.966 69 L HN 0.264 nan 8.230 nan 0.000 0.454 70 S N -0.351 115.293 115.700 -0.095 0.000 2.626 70 S HA 0.364 4.836 4.470 0.002 0.000 0.257 70 S C -0.234 174.358 174.600 -0.014 0.000 1.288 70 S CA -0.506 57.672 58.200 -0.036 0.000 0.980 70 S CB 0.848 64.040 63.200 -0.013 0.000 0.975 70 S HN 0.091 nan 8.310 nan 0.000 0.577 71 L N 1.180 122.405 121.223 0.004 0.000 2.365 71 L HA 0.407 4.748 4.340 0.002 0.000 0.273 71 L C -1.547 175.334 176.870 0.019 0.000 1.000 71 L CA -2.430 52.417 54.840 0.012 0.000 0.819 71 L CB 2.531 44.598 42.059 0.013 0.000 1.284 71 L HN 0.520 nan 8.230 nan 0.000 0.418 72 P HA -0.135 nan 4.420 nan 0.000 0.225 72 P C 0.142 177.451 177.300 0.015 0.000 1.148 72 P CA 1.281 64.392 63.100 0.017 0.000 0.779 72 P CB 0.295 32.004 31.700 0.015 0.000 0.780 73 D N -3.080 117.329 120.400 0.015 0.000 2.497 73 D HA 0.077 4.718 4.640 0.002 0.000 0.256 73 D C 0.519 176.828 176.300 0.015 0.000 1.273 73 D CA -0.088 53.917 54.000 0.009 0.000 0.812 73 D CB 0.459 41.261 40.800 0.003 0.000 1.190 73 D HN 0.084 nan 8.370 nan 0.000 0.524 74 R N 0.357 120.875 120.500 0.029 0.000 2.854 74 R HA 0.746 5.088 4.340 0.002 0.000 0.271 74 R C -0.716 175.626 176.300 0.069 0.000 0.994 74 R CA -0.847 55.280 56.100 0.045 0.000 0.945 74 R CB 2.235 32.554 30.300 0.033 0.000 1.194 74 R HN 0.038 nan 8.270 nan 0.000 0.476 75 A N 1.405 124.288 122.820 0.105 0.000 2.354 75 A HA 0.391 4.713 4.320 0.002 0.000 0.269 75 A C -0.148 177.465 177.584 0.049 0.000 1.109 75 A CA -0.421 51.676 52.037 0.100 0.000 0.800 75 A CB 0.682 19.771 19.000 0.147 0.000 1.045 75 A HN 0.373 nan 8.150 nan 0.000 0.489 76 V N 3.921 123.850 119.914 0.024 0.000 2.364 76 V HA 0.186 4.308 4.120 0.002 0.000 0.272 76 V C 0.216 176.303 176.094 -0.013 0.000 1.036 76 V CA -0.178 62.123 62.300 0.002 0.000 0.880 76 V CB 0.816 32.633 31.823 -0.010 0.000 0.991 76 V HN 0.718 nan 8.190 nan 0.000 0.460 77 L N 6.299 127.511 121.223 -0.018 0.000 2.319 77 L HA 0.448 4.789 4.340 0.002 0.000 0.280 77 L C 0.405 177.238 176.870 -0.062 0.000 1.099 77 L CA -0.095 54.721 54.840 -0.040 0.000 0.828 77 L CB 0.693 42.734 42.059 -0.030 0.000 1.150 77 L HN 0.583 nan 8.230 nan 0.000 0.442 78 R N 2.924 123.360 120.500 -0.106 0.000 2.320 78 R HA 0.542 4.884 4.340 0.002 0.000 0.319 78 R C -1.206 174.938 176.300 -0.260 0.000 0.969 78 R CA -0.398 55.613 56.100 -0.147 0.000 0.857 78 R CB 1.876 32.092 30.300 -0.140 0.000 1.160 78 R HN 0.305 nan 8.270 nan 0.000 0.491 79 V N 3.158 122.963 119.914 -0.181 0.000 2.628 79 V HA 0.559 4.680 4.120 0.002 0.000 0.306 79 V C -0.365 175.671 176.094 -0.098 0.000 1.045 79 V CA -0.859 61.338 62.300 -0.172 0.000 0.905 79 V CB 2.069 33.846 31.823 -0.076 0.000 0.997 79 V HN 0.633 nan 8.190 nan 0.000 0.436 80 R N 3.028 123.496 120.500 -0.054 0.000 2.510 80 R HA 0.390 4.731 4.340 0.002 0.000 0.294 80 R C -2.036 174.376 176.300 0.186 0.000 1.056 80 R CA -0.600 55.564 56.100 0.106 0.000 0.918 80 R CB 1.362 31.791 30.300 0.214 0.000 1.187 80 R HN 0.766 nan 8.270 nan 0.000 0.437 81 Y N 4.897 125.243 120.300 0.077 0.000 2.326 81 Y HA 0.378 4.930 4.550 0.002 0.000 0.337 81 Y C -1.203 174.782 175.900 0.141 0.000 1.023 81 Y CA -0.178 57.971 58.100 0.081 0.000 1.143 81 Y CB 0.694 39.173 38.460 0.031 0.000 1.183 81 Y HN 0.588 nan 8.280 nan 0.000 0.485 82 H N 7.647 126.471 119.070 -0.410 0.000 2.954 82 H HA 0.386 4.944 4.556 0.002 0.000 0.361 82 H C -1.590 173.489 175.328 -0.415 0.000 1.122 82 H CA -0.917 54.958 56.048 -0.289 0.000 1.217 82 H CB 1.574 31.274 29.762 -0.103 0.000 1.776 82 H HN 0.811 nan 8.280 nan 0.000 0.533 83 M N 4.074 123.138 119.600 -0.893 0.000 2.129 83 M HA 0.141 4.622 4.480 0.002 0.000 0.348 83 M C 0.426 176.311 176.300 -0.691 0.000 1.116 83 M CA -0.897 54.024 55.300 -0.632 0.000 1.022 83 M CB 1.451 33.818 32.600 -0.387 0.000 1.599 83 M HN 0.651 nan 8.290 nan 0.000 0.449 84 T N 0.465 114.737 114.554 -0.469 0.000 2.932 84 T HA 0.144 4.496 4.350 0.002 0.000 0.312 84 T C -2.064 172.298 174.700 -0.564 0.000 1.071 84 T CA -1.199 60.580 62.100 -0.536 0.000 1.128 84 T CB 0.227 68.640 68.868 -0.758 0.000 0.984 84 T HN 0.406 nan 8.240 nan 0.000 0.549 85 P HA 0.001 nan 4.420 nan 0.000 0.223 85 P C 0.478 177.664 177.300 -0.189 0.000 1.144 85 P CA 0.727 63.655 63.100 -0.286 0.000 0.783 85 P CB -0.218 31.393 31.700 -0.149 0.000 0.771 86 F N -2.600 117.343 119.950 -0.013 0.000 2.850 86 F HA 0.431 4.959 4.527 0.002 0.000 0.306 86 F C 1.149 176.944 175.800 -0.010 0.000 1.162 86 F CA -0.721 57.275 58.000 -0.007 0.000 1.327 86 F CB -1.294 37.707 39.000 0.001 0.000 0.953 86 F HN -0.189 nan 8.300 nan 0.000 0.507 87 S N -1.361 114.345 115.700 0.009 0.000 2.524 87 S HA 0.158 4.629 4.470 0.002 0.000 0.216 87 S C 0.823 175.445 174.600 0.037 0.000 0.987 87 S CA 0.536 58.754 58.200 0.031 0.000 0.909 87 S CB -0.668 62.483 63.200 -0.081 0.000 0.781 87 S HN 0.470 nan 8.310 nan 0.000 0.521 88 T N -1.643 112.928 114.554 0.028 0.000 2.910 88 T HA 0.452 4.803 4.350 0.002 0.000 0.287 88 T C -0.033 174.690 174.700 0.040 0.000 1.050 88 T CA -0.694 61.420 62.100 0.024 0.000 1.011 88 T CB 1.178 70.045 68.868 -0.002 0.000 1.195 88 T HN -0.136 nan 8.240 nan 0.000 0.540 89 D N 0.361 120.781 120.400 0.032 0.000 2.219 89 D HA 0.019 4.660 4.640 0.002 0.000 0.205 89 D C 0.248 176.568 176.300 0.034 0.000 0.970 89 D CA 1.195 55.216 54.000 0.036 0.000 0.851 89 D CB 0.461 41.281 40.800 0.033 0.000 0.943 89 D HN 0.575 nan 8.370 nan 0.000 0.488 90 E N 0.442 120.658 120.200 0.026 0.000 2.272 90 E HA 0.223 4.574 4.350 0.002 0.000 0.269 90 E C -0.507 176.104 176.600 0.018 0.000 0.877 90 E CA -0.746 55.668 56.400 0.024 0.000 0.755 90 E CB 2.561 32.270 29.700 0.016 0.000 1.192 90 E HN -0.118 nan 8.360 nan 0.000 0.422 91 R N 2.117 122.632 120.500 0.025 0.000 2.638 91 R HA -0.056 4.285 4.340 0.002 0.000 0.351 91 R C -0.202 176.093 176.300 -0.008 0.000 0.871 91 R CA 0.432 56.544 56.100 0.020 0.000 1.091 91 R CB -0.285 30.034 30.300 0.032 0.000 0.900 91 R HN 0.468 nan 8.270 nan 0.000 0.405 92 K N 4.298 124.677 120.400 -0.036 0.000 2.401 92 K HA -0.042 4.280 4.320 0.002 0.000 0.278 92 K C 0.174 176.738 176.600 -0.059 0.000 1.018 92 K CA -0.155 56.096 56.287 -0.060 0.000 0.981 92 K CB 0.191 32.628 32.500 -0.104 0.000 0.933 92 K HN 0.770 nan 8.250 nan 0.000 0.477 93 N N 3.678 122.355 118.700 -0.038 0.000 2.497 93 N HA 0.048 4.790 4.740 0.002 0.000 0.268 93 N C -1.383 174.117 175.510 -0.016 0.000 1.171 93 N CA -1.725 51.314 53.050 -0.018 0.000 0.948 93 N CB 1.402 39.888 38.487 -0.002 0.000 1.069 93 N HN 0.414 nan 8.380 nan 0.000 0.460 94 P HA -0.089 nan 4.420 nan 0.000 0.215 94 P C -0.035 177.387 177.300 0.203 0.000 1.153 94 P CA 0.766 63.935 63.100 0.115 0.000 0.853 94 P CB -0.091 31.659 31.700 0.083 0.000 0.788 95 A N 1.794 124.671 122.820 0.095 0.000 2.548 95 A HA 0.248 4.570 4.320 0.002 0.000 0.247 95 A C -2.043 175.596 177.584 0.091 0.000 1.067 95 A CA -0.760 51.324 52.037 0.078 0.000 0.757 95 A CB -1.284 17.740 19.000 0.040 0.000 0.996 95 A HN 0.141 nan 8.150 nan 0.000 0.504 96 P HA 0.140 nan 4.420 nan 0.000 0.267 96 P C 0.123 177.466 177.300 0.072 0.000 1.205 96 P CA 0.124 63.299 63.100 0.124 0.000 0.765 96 P CB 0.775 32.552 31.700 0.128 0.000 0.828 97 S N 2.941 118.677 115.700 0.060 0.000 2.669 97 S HA 0.336 4.808 4.470 0.002 0.000 0.270 97 S C 1.250 175.870 174.600 0.034 0.000 1.225 97 S CA -0.671 57.551 58.200 0.036 0.000 0.991 97 S CB 1.145 64.358 63.200 0.022 0.000 0.987 97 S HN 0.287 nan 8.310 nan 0.000 0.552 98 R N 0.328 120.838 120.500 0.017 0.000 2.091 98 R HA -0.090 4.252 4.340 0.002 0.000 0.238 98 R C 2.611 178.910 176.300 -0.000 0.000 1.136 98 R CA 1.569 57.673 56.100 0.007 0.000 0.959 98 R CB -0.433 29.866 30.300 -0.002 0.000 0.856 98 R HN 0.699 nan 8.270 nan 0.000 0.437 99 R N 1.508 122.006 120.500 -0.004 0.000 2.096 99 R HA -0.208 4.133 4.340 0.002 0.000 0.240 99 R C 1.731 178.019 176.300 -0.020 0.000 1.139 99 R CA 1.965 58.052 56.100 -0.022 0.000 0.952 99 R CB -0.111 30.180 30.300 -0.015 0.000 0.854 99 R HN 0.338 nan 8.270 nan 0.000 0.436 100 E N 0.011 120.243 120.200 0.054 0.000 2.153 100 E HA -0.172 4.179 4.350 0.002 0.000 0.194 100 E C 2.071 178.733 176.600 0.103 0.000 0.988 100 E CA 1.365 57.858 56.400 0.156 0.000 0.811 100 E CB -0.059 29.767 29.700 0.209 0.000 0.746 100 E HN 0.442 nan 8.360 nan 0.000 0.466 101 I N 0.935 121.538 120.570 0.055 0.000 2.163 101 I HA -0.238 3.933 4.170 0.002 0.000 0.240 101 I C 2.690 178.805 176.117 -0.002 0.000 1.081 101 I CA 1.030 62.352 61.300 0.037 0.000 1.353 101 I CB -0.219 37.798 38.000 0.028 0.000 1.054 101 I HN 0.122 nan 8.210 nan 0.000 0.407 102 E N 1.458 121.641 120.200 -0.029 0.000 2.058 102 E HA -0.241 4.111 4.350 0.002 0.000 0.194 102 E C 2.390 178.936 176.600 -0.091 0.000 0.997 102 E CA 1.425 57.794 56.400 -0.052 0.000 0.801 102 E CB -0.068 29.597 29.700 -0.058 0.000 0.746 102 E HN 0.439 nan 8.360 nan 0.000 0.450 103 L N 0.519 121.646 121.223 -0.160 0.000 2.042 103 L HA -0.197 4.145 4.340 0.002 0.000 0.210 103 L C 2.771 179.527 176.870 -0.189 0.000 1.076 103 L CA 1.235 55.899 54.840 -0.294 0.000 0.749 103 L CB -0.432 41.208 42.059 -0.699 0.000 0.893 103 L HN 0.120 nan 8.230 nan 0.000 0.432 104 S N -0.519 115.141 115.700 -0.067 0.000 2.370 104 S HA -0.239 4.233 4.470 0.002 0.000 0.226 104 S C 1.998 176.593 174.600 -0.009 0.000 1.033 104 S CA 1.483 59.698 58.200 0.025 0.000 1.011 104 S CB -0.180 63.068 63.200 0.078 0.000 0.852 104 S HN 0.323 nan 8.310 nan 0.000 0.457 105 K N 1.069 121.455 120.400 -0.022 0.000 2.025 105 K HA -0.048 4.274 4.320 0.002 0.000 0.207 105 K C 2.016 178.598 176.600 -0.030 0.000 1.049 105 K CA 1.245 57.519 56.287 -0.022 0.000 0.933 105 K CB -0.359 32.129 32.500 -0.020 0.000 0.714 105 K HN 0.209 nan 8.250 nan 0.000 0.438 106 V N 1.930 121.814 119.914 -0.049 0.000 2.332 106 V HA -0.274 3.848 4.120 0.002 0.000 0.248 106 V C 2.365 178.434 176.094 -0.042 0.000 1.055 106 V CA 1.754 64.024 62.300 -0.049 0.000 1.038 106 V CB -0.323 31.456 31.823 -0.074 0.000 0.651 106 V HN 0.308 nan 8.190 nan 0.000 0.450 107 I N -0.776 119.763 120.570 -0.051 0.000 2.202 107 I HA -0.201 3.970 4.170 0.002 0.000 0.242 107 I C 2.741 178.849 176.117 -0.016 0.000 1.091 107 I CA 1.502 62.784 61.300 -0.030 0.000 1.368 107 I CB -0.444 37.548 38.000 -0.013 0.000 1.058 107 I HN 0.187 nan 8.210 nan 0.000 0.410 108 R N 1.194 121.685 120.500 -0.016 0.000 2.094 108 R HA -0.229 4.112 4.340 0.002 0.000 0.239 108 R C 2.184 178.477 176.300 -0.012 0.000 1.137 108 R CA 2.005 58.094 56.100 -0.017 0.000 0.943 108 R CB -0.236 30.052 30.300 -0.021 0.000 0.850 108 R HN 0.381 nan 8.270 nan 0.000 0.433 109 E N -0.232 119.962 120.200 -0.010 0.000 2.070 109 E HA -0.251 4.101 4.350 0.002 0.000 0.197 109 E C 1.962 178.563 176.600 0.001 0.000 1.004 109 E CA 1.365 57.762 56.400 -0.004 0.000 0.805 109 E CB -0.198 29.499 29.700 -0.005 0.000 0.744 109 E HN 0.488 nan 8.360 nan 0.000 0.451 110 A N 1.237 124.057 122.820 -0.001 0.000 1.873 110 A HA -0.219 4.102 4.320 0.002 0.000 0.218 110 A C 2.220 179.808 177.584 0.007 0.000 1.193 110 A CA 1.489 53.529 52.037 0.005 0.000 0.629 110 A CB -0.810 18.189 19.000 -0.001 0.000 0.826 110 A HN 0.167 nan 8.150 nan 0.000 0.447 111 L N -0.649 120.576 121.223 0.003 0.000 2.141 111 L HA -0.155 4.186 4.340 0.002 0.000 0.209 111 L C 2.465 179.342 176.870 0.011 0.000 1.094 111 L CA 1.206 56.050 54.840 0.007 0.000 0.763 111 L CB -0.566 41.492 42.059 -0.001 0.000 0.908 111 L HN 0.459 nan 8.230 nan 0.000 0.437 112 E N -0.010 120.195 120.200 0.008 0.000 2.265 112 E HA -0.174 4.177 4.350 0.002 0.000 0.196 112 E C 2.211 178.822 176.600 0.017 0.000 0.996 112 E CA 1.482 57.890 56.400 0.013 0.000 0.832 112 E CB -0.054 29.651 29.700 0.008 0.000 0.756 112 E HN 0.585 nan 8.360 nan 0.000 0.491 113 S N 0.007 115.716 115.700 0.015 0.000 2.496 113 S HA 0.157 4.628 4.470 0.002 0.000 0.224 113 S C 1.915 176.527 174.600 0.020 0.000 0.996 113 S CA 0.456 58.665 58.200 0.016 0.000 0.927 113 S CB 0.451 63.660 63.200 0.014 0.000 0.774 113 S HN 0.245 nan 8.310 nan 0.000 0.524 114 A N 1.530 124.364 122.820 0.024 0.000 1.920 114 A HA 0.512 4.833 4.320 0.002 0.000 0.209 114 A C 0.924 178.533 177.584 0.041 0.000 1.229 114 A CA 0.232 52.287 52.037 0.030 0.000 0.671 114 A CB -0.529 18.490 19.000 0.031 0.000 0.886 114 A HN 0.345 nan 8.150 nan 0.000 0.461 115 V N 1.659 121.599 119.914 0.044 0.000 2.655 115 V HA 0.071 4.193 4.120 0.002 0.000 0.300 115 V C 0.250 176.390 176.094 0.077 0.000 1.044 115 V CA 0.147 62.485 62.300 0.064 0.000 1.095 115 V CB 0.778 32.635 31.823 0.057 0.000 0.952 115 V HN 0.416 nan 8.190 nan 0.000 0.485 116 L N 5.748 127.035 121.223 0.106 0.000 2.423 116 L HA 0.101 4.443 4.340 0.002 0.000 0.249 116 L C 1.365 178.315 176.870 0.132 0.000 1.276 116 L CA -0.257 54.636 54.840 0.089 0.000 1.199 116 L CB 0.186 42.282 42.059 0.061 0.000 1.407 116 L HN 0.786 nan 8.230 nan 0.000 0.410 117 V N -2.167 117.819 119.914 0.121 0.000 2.867 117 V HA -0.190 3.931 4.120 0.002 0.000 0.260 117 V C 1.871 178.030 176.094 0.108 0.000 1.099 117 V CA 1.245 63.638 62.300 0.155 0.000 1.122 117 V CB -0.476 31.403 31.823 0.093 0.000 0.708 117 V HN 0.560 nan 8.190 nan 0.000 0.490 118 E N 0.942 121.158 120.200 0.027 0.000 2.204 118 E HA -0.054 4.297 4.350 0.002 0.000 0.194 118 E C 1.823 178.355 176.600 -0.113 0.000 0.989 118 E CA 0.867 57.252 56.400 -0.025 0.000 0.824 118 E CB -0.527 29.153 29.700 -0.034 0.000 0.756 118 E HN 0.495 nan 8.360 nan 0.000 0.477 119 L N -0.649 120.423 121.223 -0.251 0.000 2.265 119 L HA -0.070 4.272 4.340 0.002 0.000 0.215 119 L C 0.218 176.604 176.870 -0.807 0.000 1.117 119 L CA 1.273 55.733 54.840 -0.634 0.000 0.782 119 L CB -0.230 41.230 42.059 -0.999 0.000 0.914 119 L HN 0.063 nan 8.230 nan 0.000 0.441 120 F N -0.702 119.251 119.950 0.006 0.000 2.550 120 F HA 0.400 4.928 4.527 0.002 0.000 0.348 120 F C -2.226 173.578 175.800 0.006 0.000 1.219 120 F CA -2.554 55.450 58.000 0.007 0.000 1.203 120 F CB 0.068 39.073 39.000 0.009 0.000 1.436 120 F HN -0.171 nan 8.300 nan 0.000 0.541 121 P HA 0.208 nan 4.420 nan 0.000 0.272 121 P C 0.407 177.753 177.300 0.077 0.000 1.223 121 P CA -0.060 63.081 63.100 0.068 0.000 0.784 121 P CB 0.692 32.410 31.700 0.030 0.000 0.923 122 R N -2.505 118.028 120.500 0.055 0.000 3.977 122 R HA -0.123 4.218 4.340 0.002 0.000 0.428 122 R C 0.337 176.665 176.300 0.047 0.000 1.079 122 R CA 1.680 57.806 56.100 0.043 0.000 1.269 122 R CB -3.249 27.075 30.300 0.040 0.000 1.856 122 R HN 0.744 nan 8.270 nan 0.000 0.551 123 T N -2.277 112.318 114.554 0.069 0.000 2.925 123 T HA 0.828 5.179 4.350 0.002 0.000 0.285 123 T C 0.073 174.792 174.700 0.033 0.000 1.021 123 T CA -0.179 61.955 62.100 0.058 0.000 1.042 123 T CB 2.680 71.600 68.868 0.088 0.000 1.037 123 T HN 0.348 nan 8.240 nan 0.000 0.481 124 A N 2.575 125.400 122.820 0.010 0.000 2.330 124 A HA 0.758 5.080 4.320 0.002 0.000 0.327 124 A C -0.324 177.247 177.584 -0.021 0.000 1.155 124 A CA -1.056 50.978 52.037 -0.004 0.000 0.803 124 A CB 0.388 19.388 19.000 -0.001 0.000 1.208 124 A HN 0.907 nan 8.150 nan 0.000 0.477 125 I N 2.481 123.028 120.570 -0.039 0.000 2.355 125 I HA 0.238 4.409 4.170 0.002 0.000 0.288 125 I C -0.976 175.102 176.117 -0.065 0.000 0.999 125 I CA -0.612 60.654 61.300 -0.057 0.000 1.163 125 I CB 1.680 39.625 38.000 -0.091 0.000 1.316 125 I HN 0.501 nan 8.210 nan 0.000 0.454 126 D N 6.429 126.814 120.400 -0.024 0.000 2.249 126 D HA 0.346 4.987 4.640 0.002 0.000 0.246 126 D C -0.481 175.701 176.300 -0.197 0.000 1.114 126 D CA -0.044 53.873 54.000 -0.139 0.000 0.854 126 D CB 2.367 43.247 40.800 0.134 0.000 1.132 126 D HN 0.051 nan 8.370 nan 0.000 0.461 127 V N 3.844 123.491 119.914 -0.444 0.000 2.376 127 V HA 0.375 4.496 4.120 0.002 0.000 0.287 127 V C -0.600 175.225 176.094 -0.449 0.000 1.015 127 V CA -0.734 61.399 62.300 -0.279 0.000 0.834 127 V CB 0.516 32.250 31.823 -0.147 0.000 1.001 127 V HN 0.328 nan 8.190 nan 0.000 0.428 128 F N 2.085 122.090 119.950 0.091 0.000 2.458 128 F HA 0.676 5.205 4.527 0.002 0.000 0.336 128 F C 0.600 176.437 175.800 0.062 0.000 1.114 128 F CA -0.417 57.630 58.000 0.079 0.000 0.987 128 F CB 2.326 41.384 39.000 0.098 0.000 1.130 128 F HN 0.289 nan 8.300 nan 0.000 0.458 129 T N 3.047 117.733 114.554 0.220 0.000 2.861 129 T HA 0.415 4.766 4.350 0.002 0.000 0.287 129 T C -1.081 173.654 174.700 0.057 0.000 1.003 129 T CA -0.720 61.449 62.100 0.116 0.000 0.977 129 T CB 1.322 70.246 68.868 0.093 0.000 0.996 129 T HN 0.377 nan 8.240 nan 0.000 0.448 130 E N 2.769 122.982 120.200 0.022 0.000 2.241 130 E HA 0.353 4.705 4.350 0.002 0.000 0.263 130 E C -0.963 175.593 176.600 -0.074 0.000 0.882 130 E CA -0.704 55.681 56.400 -0.024 0.000 0.769 130 E CB 2.206 31.929 29.700 0.040 0.000 1.185 130 E HN 0.415 nan 8.360 nan 0.000 0.415 131 I N 3.519 123.975 120.570 -0.190 0.000 2.396 131 I HA 0.038 4.210 4.170 0.002 0.000 0.289 131 I C 1.382 177.448 176.117 -0.085 0.000 1.056 131 I CA 0.339 61.554 61.300 -0.140 0.000 1.365 131 I CB 0.545 38.417 38.000 -0.212 0.000 1.407 131 I HN 0.513 nan 8.210 nan 0.000 0.509 132 L N 5.112 126.340 121.223 0.009 0.000 2.408 132 L HA 0.234 4.576 4.340 0.002 0.000 0.215 132 L C 0.278 177.216 176.870 0.113 0.000 1.081 132 L CA 0.363 55.255 54.840 0.088 0.000 0.840 132 L CB -0.164 41.976 42.059 0.135 0.000 1.002 132 L HN 0.559 nan 8.230 nan 0.000 0.468 133 Q N -0.146 119.697 119.800 0.073 0.000 2.271 133 Q HA 0.627 4.969 4.340 0.002 0.000 0.268 133 Q C -1.111 174.916 176.000 0.046 0.000 1.021 133 Q CA -0.362 55.483 55.803 0.070 0.000 0.802 133 Q CB 2.773 31.560 28.738 0.081 0.000 1.282 133 Q HN 0.146 nan 8.270 nan 0.000 0.431 134 A N 1.624 124.464 122.820 0.033 0.000 2.290 134 A HA 0.552 4.873 4.320 0.002 0.000 0.310 134 A C -0.541 177.067 177.584 0.039 0.000 1.202 134 A CA -0.201 51.855 52.037 0.032 0.000 0.837 134 A CB 0.562 19.573 19.000 0.017 0.000 1.139 134 A HN 0.755 nan 8.150 nan 0.000 0.509 135 D N 0.780 121.206 120.400 0.043 0.000 3.007 135 D HA 0.474 5.115 4.640 0.002 0.000 0.363 135 D C -0.071 176.251 176.300 0.038 0.000 1.474 135 D CA 1.108 55.134 54.000 0.043 0.000 0.767 135 D CB 0.198 41.029 40.800 0.052 0.000 1.227 135 D HN 1.432 nan 8.370 nan 0.000 0.471 136 A N -0.651 122.186 122.820 0.029 0.000 2.436 136 A HA 0.344 4.665 4.320 0.002 0.000 0.686 136 A C 1.291 178.886 177.584 0.018 0.000 0.139 136 A CA 0.606 52.653 52.037 0.017 0.000 0.026 136 A CB -1.266 17.741 19.000 0.011 0.000 3.974 136 A HN 1.412 nan 8.150 nan 0.000 0.548 137 G N 0.747 109.547 108.800 0.001 0.000 2.221 137 G HA2 -0.027 3.934 3.960 0.002 0.000 0.265 137 G HA3 -0.027 3.934 3.960 0.002 0.000 0.265 137 G C 1.093 175.998 174.900 0.008 0.000 1.041 137 G CA 1.290 46.384 45.100 -0.011 0.000 0.807 137 G HN 2.324 nan 8.290 nan 0.000 0.502 138 S N 0.044 115.774 115.700 0.050 0.000 2.383 138 S HA -0.132 4.339 4.470 0.002 0.000 0.227 138 S C 2.305 177.017 174.600 0.186 0.000 1.026 138 S CA 1.391 59.664 58.200 0.121 0.000 0.981 138 S CB -0.214 63.102 63.200 0.193 0.000 0.818 138 S HN 0.957 nan 8.310 nan 0.000 0.472 139 R N 1.509 122.063 120.500 0.090 0.000 2.148 139 R HA 0.060 4.402 4.340 0.002 0.000 0.227 139 R C 1.841 178.129 176.300 -0.020 0.000 1.103 139 R CA 1.090 57.185 56.100 -0.008 0.000 0.983 139 R CB -0.608 29.565 30.300 -0.212 0.000 0.874 139 R HN 0.363 nan 8.270 nan 0.000 0.451 140 L N 0.708 121.898 121.223 -0.055 0.000 2.127 140 L HA 0.001 4.342 4.340 0.002 0.000 0.203 140 L C 2.499 179.248 176.870 -0.201 0.000 1.080 140 L CA 0.288 55.061 54.840 -0.111 0.000 0.768 140 L CB -0.149 41.843 42.059 -0.111 0.000 0.924 140 L HN -0.066 nan 8.230 nan 0.000 0.444 141 V N -0.647 119.150 119.914 -0.194 0.000 2.295 141 V HA -0.318 3.803 4.120 0.002 0.000 0.246 141 V C 2.756 178.730 176.094 -0.200 0.000 1.049 141 V CA 2.081 64.188 62.300 -0.322 0.000 1.024 141 V CB -0.570 31.192 31.823 -0.103 0.000 0.648 141 V HN 0.553 nan 8.190 nan 0.000 0.447 142 S N 0.113 115.798 115.700 -0.024 0.000 2.359 142 S HA -0.246 4.225 4.470 0.002 0.000 0.223 142 S C 2.015 176.626 174.600 0.020 0.000 1.039 142 S CA 2.246 60.481 58.200 0.058 0.000 1.042 142 S CB -0.443 62.898 63.200 0.235 0.000 0.915 142 S HN 0.427 nan 8.310 nan 0.000 0.439 143 L N 1.195 122.409 121.223 -0.016 0.000 2.046 143 L HA 0.065 4.406 4.340 0.002 0.000 0.208 143 L C 2.461 179.303 176.870 -0.046 0.000 1.077 143 L CA 2.084 56.909 54.840 -0.026 0.000 0.747 143 L CB -0.686 41.349 42.059 -0.041 0.000 0.896 143 L HN 0.423 nan 8.230 nan 0.000 0.432 144 M N -1.038 118.477 119.600 -0.141 0.000 2.132 144 M HA -0.148 4.333 4.480 0.002 0.000 0.263 144 M C 2.332 178.650 176.300 0.029 0.000 1.065 144 M CA 1.626 56.848 55.300 -0.130 0.000 1.122 144 M CB -0.615 31.715 32.600 -0.449 0.000 1.365 144 M HN 0.446 nan 8.290 nan 0.000 0.411 145 A N 0.786 123.622 122.820 0.027 0.000 1.892 145 A HA -0.191 4.130 4.320 0.002 0.000 0.218 145 A C 2.386 180.033 177.584 0.104 0.000 1.188 145 A CA 2.356 54.490 52.037 0.163 0.000 0.631 145 A CB -1.133 17.954 19.000 0.146 0.000 0.822 145 A HN 0.518 nan 8.150 nan 0.000 0.447 146 A N -0.993 121.863 122.820 0.061 0.000 1.865 146 A HA -0.158 4.163 4.320 0.002 0.000 0.217 146 A C 2.510 180.118 177.584 0.041 0.000 1.191 146 A CA 2.430 54.493 52.037 0.043 0.000 0.623 146 A CB -1.215 17.802 19.000 0.027 0.000 0.826 146 A HN 0.630 nan 8.150 nan 0.000 0.444 147 S N -0.593 115.134 115.700 0.045 0.000 2.374 147 S HA -0.150 4.322 4.470 0.002 0.000 0.227 147 S C 1.908 176.547 174.600 0.065 0.000 1.037 147 S CA 1.733 59.965 58.200 0.053 0.000 1.024 147 S CB -0.502 62.735 63.200 0.061 0.000 0.861 147 S HN 0.465 nan 8.310 nan 0.000 0.456 148 L N 0.759 122.036 121.223 0.090 0.000 2.109 148 L HA 0.046 4.387 4.340 0.002 0.000 0.207 148 L C 2.875 179.778 176.870 0.055 0.000 1.086 148 L CA 1.016 55.907 54.840 0.086 0.000 0.760 148 L CB -0.597 41.538 42.059 0.127 0.000 0.910 148 L HN 0.378 nan 8.230 nan 0.000 0.437 149 A N 0.075 122.925 122.820 0.051 0.000 1.933 149 A HA -0.142 4.179 4.320 0.002 0.000 0.218 149 A C 2.273 179.854 177.584 -0.005 0.000 1.175 149 A CA 1.296 53.345 52.037 0.020 0.000 0.628 149 A CB -0.588 18.424 19.000 0.021 0.000 0.814 149 A HN 0.334 nan 8.150 nan 0.000 0.444 150 L N -0.871 120.354 121.223 0.002 0.000 2.017 150 L HA -0.193 4.148 4.340 0.002 0.000 0.208 150 L C 3.130 179.999 176.870 -0.001 0.000 1.073 150 L CA 1.113 55.947 54.840 -0.009 0.000 0.745 150 L CB -0.499 41.561 42.059 0.002 0.000 0.894 150 L HN 0.439 nan 8.230 nan 0.000 0.432 151 A N -0.236 122.595 122.820 0.019 0.000 1.902 151 A HA -0.307 4.015 4.320 0.002 0.000 0.217 151 A C 1.943 179.534 177.584 0.011 0.000 1.181 151 A CA 2.185 54.236 52.037 0.023 0.000 0.623 151 A CB -0.710 18.311 19.000 0.035 0.000 0.818 151 A HN 0.466 nan 8.150 nan 0.000 0.443 152 D N -0.207 120.197 120.400 0.006 0.000 2.144 152 D HA -0.026 4.616 4.640 0.002 0.000 0.199 152 D C 1.839 178.128 176.300 -0.019 0.000 0.984 152 D CA 1.393 55.391 54.000 -0.003 0.000 0.834 152 D CB -0.173 40.625 40.800 -0.004 0.000 0.955 152 D HN 0.353 nan 8.370 nan 0.000 0.465 153 A N -0.783 122.018 122.820 -0.032 0.000 2.209 153 A HA 0.314 4.635 4.320 0.002 0.000 0.212 153 A C 1.948 179.510 177.584 -0.036 0.000 1.158 153 A CA 1.279 53.284 52.037 -0.053 0.000 0.742 153 A CB -0.711 18.241 19.000 -0.081 0.000 0.790 153 A HN 0.510 nan 8.150 nan 0.000 0.472 154 G N -1.247 107.546 108.800 -0.012 0.000 2.143 154 G HA2 -0.239 3.723 3.960 0.002 0.000 0.249 154 G HA3 -0.239 3.723 3.960 0.002 0.000 0.249 154 G C 0.115 175.031 174.900 0.026 0.000 0.981 154 G CA 0.255 45.361 45.100 0.010 0.000 0.665 154 G HN 0.484 nan 8.290 nan 0.000 0.528 155 I N 2.517 123.089 120.570 0.004 0.000 2.471 155 I HA 0.290 4.461 4.170 0.002 0.000 0.286 155 I C -1.630 174.537 176.117 0.084 0.000 1.079 155 I CA -1.933 59.380 61.300 0.022 0.000 1.398 155 I CB 1.009 38.973 38.000 -0.059 0.000 1.403 155 I HN -0.081 nan 8.210 nan 0.000 0.530 156 P HA 0.360 nan 4.420 nan 0.000 0.286 156 P C -0.954 176.413 177.300 0.111 0.000 1.269 156 P CA -0.314 62.859 63.100 0.123 0.000 0.787 156 P CB 0.847 32.626 31.700 0.131 0.000 0.920 157 M N 1.797 121.445 119.600 0.079 0.000 2.761 157 M HA 0.457 4.939 4.480 0.002 0.000 0.305 157 M C 1.545 177.880 176.300 0.058 0.000 1.235 157 M CA -0.769 54.572 55.300 0.068 0.000 0.850 157 M CB 2.195 34.832 32.600 0.062 0.000 1.744 157 M HN 0.129 nan 8.290 nan 0.000 0.480 158 R N 0.091 120.620 120.500 0.048 0.000 2.092 158 R HA 0.011 4.353 4.340 0.002 0.000 0.231 158 R C -0.182 176.147 176.300 0.049 0.000 1.119 158 R CA 1.095 57.218 56.100 0.040 0.000 0.970 158 R CB 0.009 30.325 30.300 0.027 0.000 0.864 158 R HN 0.568 nan 8.270 nan 0.000 0.440 159 D N -2.208 118.227 120.400 0.059 0.000 2.694 159 D HA 0.233 4.874 4.640 0.002 0.000 0.260 159 D C -1.241 175.125 176.300 0.110 0.000 1.250 159 D CA -0.602 53.450 54.000 0.088 0.000 0.763 159 D CB 1.053 41.877 40.800 0.040 0.000 1.311 159 D HN -0.183 nan 8.370 nan 0.000 0.420 160 L N 1.091 122.434 121.223 0.199 0.000 2.464 160 L HA 0.396 4.738 4.340 0.002 0.000 0.264 160 L C 0.269 177.231 176.870 0.153 0.000 1.199 160 L CA -0.316 54.646 54.840 0.204 0.000 0.818 160 L CB 0.437 42.674 42.059 0.296 0.000 1.102 160 L HN 0.333 nan 8.230 nan 0.000 0.473 161 I N 1.729 122.366 120.570 0.112 0.000 2.354 161 I HA 0.502 4.673 4.170 0.002 0.000 0.292 161 I C -0.045 176.117 176.117 0.075 0.000 0.989 161 I CA -0.209 61.126 61.300 0.058 0.000 1.188 161 I CB 1.670 39.687 38.000 0.028 0.000 1.342 161 I HN 0.592 nan 8.210 nan 0.000 0.457 162 A N 4.516 127.365 122.820 0.048 0.000 2.386 162 A HA 0.959 5.280 4.320 0.002 0.000 0.311 162 A C -0.378 177.205 177.584 -0.001 0.000 1.068 162 A CA -0.552 51.518 52.037 0.055 0.000 0.743 162 A CB 1.770 20.846 19.000 0.128 0.000 1.258 162 A HN 0.823 nan 8.150 nan 0.000 0.429 163 G N -0.346 108.437 108.800 -0.028 0.000 2.718 163 G HA2 0.713 4.674 3.960 0.002 0.000 0.295 163 G HA3 0.713 4.674 3.960 0.002 0.000 0.295 163 G C -1.125 173.750 174.900 -0.041 0.000 1.421 163 G CA 0.042 45.119 45.100 -0.038 0.000 0.902 163 G HN 1.774 nan 8.290 nan 0.000 0.501 164 V N -1.433 118.464 119.914 -0.029 0.000 2.962 164 V HA 0.919 5.040 4.120 0.002 0.000 0.313 164 V C 0.341 176.410 176.094 -0.040 0.000 1.099 164 V CA -1.100 61.187 62.300 -0.022 0.000 0.971 164 V CB 1.407 33.231 31.823 0.001 0.000 1.028 164 V HN 1.628 nan 8.190 nan 0.000 0.430 165 A N 2.177 124.976 122.820 -0.034 0.000 2.320 165 A HA 0.748 5.070 4.320 0.002 0.000 0.287 165 A C -0.332 177.238 177.584 -0.023 0.000 1.181 165 A CA -0.406 51.605 52.037 -0.044 0.000 0.831 165 A CB 0.914 19.894 19.000 -0.035 0.000 1.102 165 A HN 1.426 nan 8.150 nan 0.000 0.513 166 V N 2.418 122.313 119.914 -0.032 0.000 2.815 166 V HA 0.924 5.045 4.120 0.002 0.000 0.314 166 V C 0.452 176.544 176.094 -0.003 0.000 1.064 166 V CA 0.632 62.929 62.300 -0.005 0.000 0.952 166 V CB 2.138 33.967 31.823 0.010 0.000 1.020 166 V HN 1.438 nan 8.190 nan 0.000 0.439 167 G N 3.562 112.371 108.800 0.016 0.000 2.663 167 G HA2 0.515 4.476 3.960 0.002 0.000 0.299 167 G HA3 0.515 4.476 3.960 0.002 0.000 0.299 167 G C -1.816 173.106 174.900 0.036 0.000 1.372 167 G CA -0.741 44.373 45.100 0.023 0.000 0.781 167 G HN 0.690 nan 8.290 nan 0.000 0.491 168 K N -0.046 120.378 120.400 0.041 0.000 2.358 168 K HA 0.659 4.980 4.320 0.002 0.000 0.260 168 K C 0.563 177.193 176.600 0.050 0.000 0.956 168 K CA -0.328 55.986 56.287 0.046 0.000 0.834 168 K CB 1.686 34.215 32.500 0.049 0.000 1.102 168 K HN 0.574 nan 8.250 nan 0.000 0.431 169 A N 3.145 125.994 122.820 0.050 0.000 2.901 169 A HA 0.121 4.442 4.320 0.002 0.000 0.212 169 A C 0.098 177.716 177.584 0.057 0.000 2.026 169 A CA 0.500 52.572 52.037 0.058 0.000 0.806 169 A CB -0.141 18.890 19.000 0.052 0.000 1.353 169 A HN 0.713 nan 8.150 nan 0.000 0.496 170 D N -0.289 120.137 120.400 0.043 0.000 3.139 170 D HA 0.418 5.060 4.640 0.002 0.000 0.268 170 D C 0.783 177.102 176.300 0.031 0.000 1.322 170 D CA 0.930 54.951 54.000 0.035 0.000 0.940 170 D CB -0.120 40.693 40.800 0.022 0.000 1.050 170 D HN 0.776 nan 8.370 nan 0.000 0.503 171 G N -0.214 108.607 108.800 0.036 0.000 2.189 171 G HA2 -0.282 3.679 3.960 0.002 0.000 0.267 171 G HA3 -0.282 3.679 3.960 0.002 0.000 0.267 171 G C 0.417 175.337 174.900 0.033 0.000 0.975 171 G CA 0.205 45.325 45.100 0.034 0.000 0.644 171 G HN 0.382 nan 8.290 nan 0.000 0.537 172 V N 1.477 121.411 119.914 0.033 0.000 2.427 172 V HA 0.541 4.663 4.120 0.002 0.000 0.286 172 V C 0.900 177.015 176.094 0.035 0.000 1.034 172 V CA -0.813 61.506 62.300 0.031 0.000 0.893 172 V CB 1.709 33.548 31.823 0.027 0.000 0.982 172 V HN 0.298 nan 8.190 nan 0.000 0.452 173 I N 6.363 126.954 120.570 0.034 0.000 2.471 173 I HA 0.321 4.493 4.170 0.002 0.000 0.286 173 I C 0.047 176.183 176.117 0.033 0.000 1.079 173 I CA 0.408 61.730 61.300 0.036 0.000 1.398 173 I CB 0.481 38.503 38.000 0.038 0.000 1.403 173 I HN 0.593 nan 8.210 nan 0.000 0.530 174 I N 4.658 125.248 120.570 0.034 0.000 2.785 174 I HA 0.612 4.783 4.170 0.002 0.000 0.302 174 I C -1.244 174.891 176.117 0.031 0.000 1.069 174 I CA -1.157 60.163 61.300 0.033 0.000 1.045 174 I CB 2.070 40.091 38.000 0.036 0.000 1.236 174 I HN 0.323 nan 8.210 nan 0.000 0.429 175 L N 3.822 125.065 121.223 0.033 0.000 2.317 175 L HA 0.582 4.924 4.340 0.002 0.000 0.281 175 L C -0.719 176.174 176.870 0.039 0.000 1.024 175 L CA 0.385 55.245 54.840 0.033 0.000 0.810 175 L CB 1.133 43.214 42.059 0.036 0.000 1.240 175 L HN 0.825 nan 8.230 nan 0.000 0.427 176 D N 3.491 123.911 120.400 0.033 0.000 4.621 176 D HA -0.180 4.462 4.640 0.002 0.000 0.241 176 D C -1.217 175.107 176.300 0.039 0.000 1.065 176 D CA 0.717 54.740 54.000 0.039 0.000 1.247 176 D CB -0.170 40.665 40.800 0.059 0.000 0.793 176 D HN 0.517 nan 8.370 nan 0.000 0.391 177 L N 2.947 124.187 121.223 0.029 0.000 2.395 177 L HA 0.342 4.683 4.340 0.002 0.000 0.269 177 L C 1.550 178.443 176.870 0.038 0.000 1.133 177 L CA -0.551 54.308 54.840 0.032 0.000 0.812 177 L CB 0.768 42.839 42.059 0.020 0.000 1.125 177 L HN 0.388 nan 8.230 nan 0.000 0.452 178 N N 0.823 119.551 118.700 0.047 0.000 2.381 178 N HA -0.035 4.706 4.740 0.002 0.000 0.254 178 N C 0.916 176.454 175.510 0.046 0.000 1.264 178 N CA -0.595 52.486 53.050 0.052 0.000 0.942 178 N CB 1.069 39.595 38.487 0.065 0.000 1.190 178 N HN 0.583 nan 8.380 nan 0.000 0.495 179 E N 0.502 120.730 120.200 0.047 0.000 2.070 179 E HA -0.199 4.152 4.350 0.002 0.000 0.197 179 E C 1.425 178.053 176.600 0.046 0.000 1.004 179 E CA 1.758 58.180 56.400 0.036 0.000 0.805 179 E CB -0.296 29.429 29.700 0.042 0.000 0.744 179 E HN 0.605 nan 8.360 nan 0.000 0.451 180 T N 0.942 115.554 114.554 0.095 0.000 2.708 180 T HA -0.149 4.203 4.350 0.002 0.000 0.266 180 T C 1.763 176.582 174.700 0.200 0.000 1.037 180 T CA 1.587 63.799 62.100 0.187 0.000 1.146 180 T CB -0.217 68.768 68.868 0.195 0.000 0.865 180 T HN 0.276 nan 8.240 nan 0.000 0.435 181 E N 0.609 120.886 120.200 0.129 0.000 2.150 181 E HA -0.125 4.226 4.350 0.002 0.000 0.193 181 E C 2.091 178.732 176.600 0.068 0.000 0.985 181 E CA 0.695 57.163 56.400 0.113 0.000 0.814 181 E CB -0.042 29.706 29.700 0.079 0.000 0.752 181 E HN 0.356 nan 8.360 nan 0.000 0.466 182 D N 0.436 120.851 120.400 0.025 0.000 2.117 182 D HA -0.154 4.487 4.640 0.002 0.000 0.198 182 D C 1.947 178.201 176.300 -0.078 0.000 0.982 182 D CA 0.851 54.838 54.000 -0.022 0.000 0.828 182 D CB 0.079 40.860 40.800 -0.031 0.000 0.967 182 D HN 0.123 nan 8.370 nan 0.000 0.464 183 M N -1.013 118.502 119.600 -0.140 0.000 2.084 183 M HA -0.196 4.285 4.480 0.002 0.000 0.259 183 M C 1.693 177.749 176.300 -0.407 0.000 1.072 183 M CA 2.023 57.086 55.300 -0.395 0.000 1.107 183 M CB -0.195 32.048 32.600 -0.595 0.000 1.299 183 M HN 0.073 nan 8.290 nan 0.000 0.413 184 W N -0.262 121.042 121.300 0.005 0.000 2.996 184 W HA 0.315 4.975 4.660 0.001 0.000 0.270 184 W C 1.170 177.692 176.519 0.006 0.000 1.280 184 W CA -0.195 57.153 57.345 0.005 0.000 1.549 184 W CB -0.472 28.992 29.460 0.006 0.000 1.079 184 W HN 0.225 nan 8.180 nan 0.000 0.629 185 G N 0.726 109.634 108.800 0.179 0.000 2.527 185 G HA2 0.077 4.039 3.960 0.002 0.000 0.248 185 G HA3 0.077 4.039 3.960 0.002 0.000 0.248 185 G C 0.301 175.247 174.900 0.075 0.000 1.231 185 G CA -0.323 44.847 45.100 0.116 0.000 0.838 185 G HN 0.129 nan 8.290 nan 0.000 0.570 186 E N 0.027 120.267 120.200 0.066 0.000 2.204 186 E HA 0.186 4.538 4.350 0.002 0.000 0.195 186 E C 1.136 177.753 176.600 0.030 0.000 0.990 186 E CA 1.389 57.818 56.400 0.047 0.000 0.821 186 E CB 0.132 29.860 29.700 0.046 0.000 0.750 186 E HN 0.591 nan 8.360 nan 0.000 0.477 187 A N 0.452 123.289 122.820 0.028 0.000 2.520 187 A HA 0.522 4.844 4.320 0.002 0.000 0.298 187 A C -1.741 175.847 177.584 0.006 0.000 1.051 187 A CA -0.778 51.270 52.037 0.017 0.000 0.690 187 A CB 1.610 20.629 19.000 0.031 0.000 1.281 187 A HN -0.025 nan 8.150 nan 0.000 0.402 188 D N 1.405 121.797 120.400 -0.014 0.000 2.620 188 D HA 0.495 5.137 4.640 0.002 0.000 0.252 188 D C -0.922 175.343 176.300 -0.058 0.000 1.207 188 D CA 0.006 53.987 54.000 -0.031 0.000 0.884 188 D CB 1.047 41.824 40.800 -0.038 0.000 1.262 188 D HN 0.478 nan 8.370 nan 0.000 0.552 189 M N 5.789 125.343 119.600 -0.077 0.000 1.960 189 M HA 0.375 4.857 4.480 0.002 0.000 0.271 189 M C -2.736 173.441 176.300 -0.205 0.000 0.862 189 M CA -1.855 53.353 55.300 -0.154 0.000 0.854 189 M CB 1.750 34.269 32.600 -0.135 0.000 1.575 189 M HN 0.097 nan 8.290 nan 0.000 0.375 190 P HA 0.200 nan 4.420 nan 0.000 0.267 190 P C -1.097 176.024 177.300 -0.298 0.000 1.205 190 P CA 0.403 63.388 63.100 -0.192 0.000 0.765 190 P CB 0.615 32.227 31.700 -0.147 0.000 0.828 191 I N 2.120 122.567 120.570 -0.206 0.000 2.534 191 I HA 0.558 4.729 4.170 0.002 0.000 0.288 191 I C -0.343 175.759 176.117 -0.024 0.000 1.077 191 I CA -0.872 60.339 61.300 -0.149 0.000 1.051 191 I CB 2.293 40.243 38.000 -0.083 0.000 1.234 191 I HN 0.286 nan 8.210 nan 0.000 0.425 192 A N 7.668 130.503 122.820 0.026 0.000 2.365 192 A HA 0.967 5.289 4.320 0.002 0.000 0.318 192 A C -0.770 176.843 177.584 0.048 0.000 1.091 192 A CA -0.592 51.457 52.037 0.020 0.000 0.763 192 A CB 1.818 20.817 19.000 -0.003 0.000 1.248 192 A HN 0.699 nan 8.150 nan 0.000 0.442 193 M N 1.695 121.301 119.600 0.011 0.000 2.572 193 M HA 0.440 4.921 4.480 0.002 0.000 0.299 193 M C -0.898 175.363 176.300 -0.065 0.000 1.205 193 M CA -0.283 55.008 55.300 -0.015 0.000 0.876 193 M CB 2.324 34.898 32.600 -0.044 0.000 1.728 193 M HN 0.685 nan 8.290 nan 0.000 0.458 194 M N 2.717 122.271 119.600 -0.076 0.000 2.365 194 M HA 0.222 4.703 4.480 0.002 0.000 0.350 194 M C -1.886 174.275 176.300 -0.231 0.000 1.274 194 M CA -1.590 53.634 55.300 -0.128 0.000 1.252 194 M CB 0.482 33.047 32.600 -0.058 0.000 1.297 194 M HN 0.223 nan 8.290 nan 0.000 0.438 195 P HA -0.075 nan 4.420 nan 0.000 0.217 195 P C 1.095 178.174 177.300 -0.370 0.000 1.150 195 P CA 1.211 64.019 63.100 -0.486 0.000 0.832 195 P CB 0.276 31.467 31.700 -0.849 0.000 0.787 196 S N -0.743 114.722 115.700 -0.392 0.000 2.402 196 S HA -0.030 4.442 4.470 0.002 0.000 0.229 196 S C 1.581 176.135 174.600 -0.078 0.000 1.021 196 S CA 1.012 59.134 58.200 -0.130 0.000 0.974 196 S CB -0.838 62.367 63.200 0.007 0.000 0.800 196 S HN 0.140 nan 8.310 nan 0.000 0.484 197 L N 0.826 121.997 121.223 -0.087 0.000 2.592 197 L HA 0.247 4.589 4.340 0.002 0.000 0.227 197 L C -0.050 176.788 176.870 -0.052 0.000 1.127 197 L CA -0.047 54.763 54.840 -0.050 0.000 0.884 197 L CB -0.624 41.415 42.059 -0.033 0.000 1.065 197 L HN 0.262 nan 8.230 nan 0.000 0.457 198 N N 0.810 119.463 118.700 -0.079 0.000 2.725 198 N HA -0.181 4.560 4.740 0.002 0.000 0.251 198 N C -0.482 175.010 175.510 -0.031 0.000 1.031 198 N CA 0.168 53.179 53.050 -0.066 0.000 0.720 198 N CB -0.471 37.981 38.487 -0.059 0.000 0.930 198 N HN 0.302 nan 8.380 nan 0.000 0.543 199 Q N 0.558 120.341 119.800 -0.029 0.000 2.331 199 Q HA 0.397 4.738 4.340 0.002 0.000 0.267 199 Q C -0.436 175.581 176.000 0.028 0.000 1.006 199 Q CA -0.584 55.221 55.803 0.002 0.000 0.818 199 Q CB 2.218 30.952 28.738 -0.006 0.000 1.276 199 Q HN 0.092 nan 8.270 nan 0.000 0.450 200 V N 2.530 122.486 119.914 0.070 0.000 2.488 200 V HA 0.169 4.290 4.120 0.002 0.000 0.277 200 V C 1.028 177.174 176.094 0.086 0.000 1.046 200 V CA 0.239 62.612 62.300 0.121 0.000 0.986 200 V CB 1.199 33.144 31.823 0.202 0.000 0.989 200 V HN 0.839 nan 8.190 nan 0.000 0.475 201 T N 4.232 118.836 114.554 0.084 0.000 3.056 201 T HA 0.310 4.661 4.350 0.002 0.000 0.241 201 T C 0.143 174.879 174.700 0.060 0.000 1.006 201 T CA 0.340 62.472 62.100 0.053 0.000 1.115 201 T CB 0.187 69.073 68.868 0.031 0.000 0.939 201 T HN 0.417 nan 8.240 nan 0.000 0.462 202 L N 0.899 122.171 121.223 0.081 0.000 2.408 202 L HA 0.714 5.056 4.340 0.002 0.000 0.268 202 L C -2.105 174.855 176.870 0.150 0.000 0.986 202 L CA -1.072 53.813 54.840 0.074 0.000 0.820 202 L CB 2.298 44.363 42.059 0.010 0.000 1.303 202 L HN 0.168 nan 8.230 nan 0.000 0.411 203 F N 3.696 123.634 119.950 -0.020 0.000 2.689 203 F HA 0.489 5.018 4.527 0.002 0.000 0.332 203 F C -1.164 174.614 175.800 -0.036 0.000 1.209 203 F CA -0.089 57.898 58.000 -0.021 0.000 1.028 203 F CB 1.651 40.636 39.000 -0.025 0.000 1.291 203 F HN 0.483 nan 8.300 nan 0.000 0.500 204 Q N 5.471 125.157 119.800 -0.190 0.000 2.345 204 Q HA 0.638 4.979 4.340 0.002 0.000 0.275 204 Q C -2.005 173.897 176.000 -0.163 0.000 1.063 204 Q CA -1.208 54.547 55.803 -0.079 0.000 0.819 204 Q CB 3.549 32.239 28.738 -0.081 0.000 1.356 204 Q HN 0.647 nan 8.270 nan 0.000 0.418 205 L N 2.208 123.403 121.223 -0.047 0.000 2.409 205 L HA 0.558 4.900 4.340 0.002 0.000 0.272 205 L C -1.779 175.070 176.870 -0.035 0.000 0.980 205 L CA -0.128 54.684 54.840 -0.047 0.000 0.826 205 L CB 1.799 43.863 42.059 0.008 0.000 1.268 205 L HN 0.755 nan 8.230 nan 0.000 0.407 206 N N 3.668 122.343 118.700 -0.042 0.000 2.354 206 N HA 0.931 5.672 4.740 0.002 0.000 0.287 206 N C -0.135 175.359 175.510 -0.027 0.000 1.016 206 N CA -0.113 52.916 53.050 -0.036 0.000 0.871 206 N CB 2.180 40.639 38.487 -0.046 0.000 1.299 206 N HN 1.020 nan 8.380 nan 0.000 0.482 207 G N 0.208 108.996 108.800 -0.021 0.000 2.297 207 G HA2 0.135 4.096 3.960 0.002 0.000 0.209 207 G HA3 0.135 4.096 3.960 0.002 0.000 0.209 207 G C -1.507 173.390 174.900 -0.004 0.000 1.267 207 G CA -0.612 44.483 45.100 -0.010 0.000 1.127 207 G HN 0.755 nan 8.290 nan 0.000 0.498 208 S N -0.412 115.294 115.700 0.009 0.000 2.547 208 S HA 0.844 5.315 4.470 0.002 0.000 0.281 208 S C -0.480 174.137 174.600 0.028 0.000 1.118 208 S CA -0.343 57.864 58.200 0.011 0.000 0.947 208 S CB 1.061 64.268 63.200 0.012 0.000 1.053 208 S HN 0.698 nan 8.310 nan 0.000 0.482 209 M N 2.600 122.218 119.600 0.030 0.000 2.413 209 M HA 0.273 4.755 4.480 0.002 0.000 0.287 209 M C -0.443 175.891 176.300 0.056 0.000 1.186 209 M CA -0.612 54.725 55.300 0.062 0.000 0.927 209 M CB 2.504 35.170 32.600 0.111 0.000 1.715 209 M HN 0.736 nan 8.290 nan 0.000 0.478 210 T N -0.752 113.845 114.554 0.071 0.000 2.913 210 T HA 0.324 4.675 4.350 0.002 0.000 0.297 210 T C -2.170 172.602 174.700 0.120 0.000 1.029 210 T CA -1.301 60.840 62.100 0.068 0.000 1.104 210 T CB 0.705 69.609 68.868 0.060 0.000 0.964 210 T HN 0.359 nan 8.240 nan 0.000 0.532 211 P HA -0.144 nan 4.420 nan 0.000 0.218 211 P C 0.943 178.402 177.300 0.265 0.000 1.152 211 P CA 1.207 64.419 63.100 0.187 0.000 0.857 211 P CB 0.041 31.806 31.700 0.109 0.000 0.787 212 D N -0.524 119.970 120.400 0.157 0.000 2.078 212 D HA -0.147 4.494 4.640 0.002 0.000 0.193 212 D C 1.916 178.288 176.300 0.120 0.000 0.990 212 D CA 1.162 55.234 54.000 0.119 0.000 0.827 212 D CB -0.784 40.063 40.800 0.077 0.000 0.975 212 D HN 0.309 nan 8.370 nan 0.000 0.451 213 E N -0.086 120.188 120.200 0.123 0.000 2.097 213 E HA -0.195 4.156 4.350 0.002 0.000 0.196 213 E C 1.954 178.646 176.600 0.153 0.000 1.000 213 E CA 0.655 57.123 56.400 0.114 0.000 0.804 213 E CB -0.298 29.464 29.700 0.104 0.000 0.740 213 E HN 0.266 nan 8.360 nan 0.000 0.454 214 F N 1.813 121.799 119.950 0.059 0.000 2.069 214 F HA -0.205 4.324 4.527 0.002 0.000 0.298 214 F C 2.196 178.075 175.800 0.132 0.000 1.113 214 F CA 1.673 59.717 58.000 0.072 0.000 1.214 214 F CB -0.138 38.888 39.000 0.042 0.000 0.978 214 F HN -0.237 nan 8.300 nan 0.000 0.474 215 R N -0.189 120.177 120.500 -0.224 0.000 2.115 215 R HA -0.124 4.217 4.340 0.002 0.000 0.230 215 R C 2.333 178.594 176.300 -0.065 0.000 1.111 215 R CA 1.610 57.562 56.100 -0.246 0.000 0.976 215 R CB -0.267 30.005 30.300 -0.046 0.000 0.870 215 R HN 0.494 nan 8.270 nan 0.000 0.445 216 Q N -0.422 119.371 119.800 -0.012 0.000 2.016 216 Q HA -0.081 4.261 4.340 0.002 0.000 0.200 216 Q C 2.206 178.216 176.000 0.016 0.000 0.978 216 Q CA 1.589 57.395 55.803 0.006 0.000 0.833 216 Q CB -0.146 28.607 28.738 0.024 0.000 0.895 216 Q HN 0.335 nan 8.270 nan 0.000 0.427 217 A N 0.668 123.510 122.820 0.035 0.000 1.948 217 A HA -0.229 4.093 4.320 0.002 0.000 0.220 217 A C 1.894 179.535 177.584 0.096 0.000 1.177 217 A CA 1.331 53.401 52.037 0.055 0.000 0.636 217 A CB -0.821 18.221 19.000 0.069 0.000 0.815 217 A HN 0.434 nan 8.150 nan 0.000 0.449 218 F N 1.445 121.307 119.950 -0.147 0.000 2.095 218 F HA -0.162 4.366 4.527 0.002 0.000 0.298 218 F C 1.813 177.559 175.800 -0.091 0.000 1.104 218 F CA 1.809 59.723 58.000 -0.144 0.000 1.232 218 F CB -0.636 38.162 39.000 -0.336 0.000 0.987 218 F HN 0.276 nan 8.300 nan 0.000 0.475 219 D N 0.164 120.496 120.400 -0.114 0.000 2.123 219 D HA -0.185 4.456 4.640 0.002 0.000 0.196 219 D C 2.329 178.561 176.300 -0.114 0.000 0.992 219 D CA 1.311 55.200 54.000 -0.184 0.000 0.833 219 D CB -0.653 40.081 40.800 -0.111 0.000 0.954 219 D HN 0.324 nan 8.370 nan 0.000 0.455 220 L N 0.883 122.079 121.223 -0.046 0.000 2.056 220 L HA -0.031 4.310 4.340 0.002 0.000 0.207 220 L C 2.161 179.021 176.870 -0.017 0.000 1.078 220 L CA 1.694 56.521 54.840 -0.021 0.000 0.749 220 L CB -0.748 41.313 42.059 0.004 0.000 0.901 220 L HN -0.032 nan 8.230 nan 0.000 0.433 221 A N -0.936 121.886 122.820 0.002 0.000 1.917 221 A HA -0.198 4.123 4.320 0.002 0.000 0.219 221 A C 2.254 179.827 177.584 -0.018 0.000 1.182 221 A CA 2.234 54.281 52.037 0.016 0.000 0.633 221 A CB -1.217 17.831 19.000 0.081 0.000 0.819 221 A HN 0.334 nan 8.150 nan 0.000 0.448 222 V N -0.063 119.804 119.914 -0.079 0.000 2.255 222 V HA -0.319 3.803 4.120 0.002 0.000 0.247 222 V C 2.457 178.511 176.094 -0.067 0.000 1.051 222 V CA 2.490 64.724 62.300 -0.109 0.000 1.018 222 V CB -0.775 30.927 31.823 -0.202 0.000 0.641 222 V HN 0.566 nan 8.190 nan 0.000 0.445 223 K N 0.173 120.538 120.400 -0.058 0.000 2.074 223 K HA -0.165 4.156 4.320 0.002 0.000 0.209 223 K C 2.235 178.827 176.600 -0.014 0.000 1.048 223 K CA 1.616 57.884 56.287 -0.032 0.000 0.926 223 K CB -0.763 31.722 32.500 -0.025 0.000 0.713 223 K HN 0.577 nan 8.250 nan 0.000 0.444 224 G N 1.435 110.231 108.800 -0.007 0.000 2.453 224 G HA2 -0.259 3.702 3.960 0.002 0.000 0.215 224 G HA3 -0.259 3.702 3.960 0.002 0.000 0.215 224 G C 1.499 176.399 174.900 0.001 0.000 1.201 224 G CA 0.962 46.065 45.100 0.005 0.000 0.784 224 G HN 0.165 nan 8.290 nan 0.000 0.545 225 I N 1.302 121.872 120.570 -0.000 0.000 2.185 225 I HA -0.268 3.903 4.170 0.002 0.000 0.246 225 I C 2.536 178.673 176.117 0.034 0.000 1.088 225 I CA 1.152 62.457 61.300 0.009 0.000 1.347 225 I CB -0.197 37.794 38.000 -0.015 0.000 1.041 225 I HN 0.115 nan 8.210 nan 0.000 0.415 226 N N 0.794 119.505 118.700 0.018 0.000 2.142 226 N HA -0.115 4.626 4.740 0.002 0.000 0.186 226 N C 1.893 177.440 175.510 0.061 0.000 1.023 226 N CA 1.418 54.504 53.050 0.058 0.000 0.852 226 N CB -0.321 38.179 38.487 0.022 0.000 0.998 226 N HN 0.374 nan 8.380 nan 0.000 0.424 227 I N 1.048 121.613 120.570 -0.008 0.000 2.226 227 I HA -0.215 3.957 4.170 0.002 0.000 0.245 227 I C 2.015 178.044 176.117 -0.145 0.000 1.100 227 I CA 0.902 62.147 61.300 -0.091 0.000 1.374 227 I CB -0.235 37.690 38.000 -0.125 0.000 1.057 227 I HN 0.023 nan 8.210 nan 0.000 0.413 228 I N -0.333 120.193 120.570 -0.074 0.000 2.179 228 I HA -0.336 3.835 4.170 0.002 0.000 0.242 228 I C 2.637 178.786 176.117 0.054 0.000 1.088 228 I CA 1.500 62.786 61.300 -0.023 0.000 1.357 228 I CB -0.558 37.486 38.000 0.073 0.000 1.051 228 I HN 0.199 nan 8.210 nan 0.000 0.409 229 Y N 2.352 122.631 120.300 -0.034 0.000 2.256 229 Y HA -0.276 4.275 4.550 0.002 0.000 0.288 229 Y C 2.362 178.242 175.900 -0.033 0.000 1.155 229 Y CA 1.531 59.621 58.100 -0.016 0.000 1.203 229 Y CB -0.507 37.943 38.460 -0.016 0.000 0.980 229 Y HN 0.219 nan 8.280 nan 0.000 0.530 230 N N 0.160 118.788 118.700 -0.120 0.000 2.188 230 N HA -0.132 4.610 4.740 0.002 0.000 0.184 230 N C 1.883 177.275 175.510 -0.196 0.000 1.018 230 N CA 1.579 54.510 53.050 -0.198 0.000 0.858 230 N CB -0.364 38.054 38.487 -0.115 0.000 0.989 230 N HN 0.415 nan 8.380 nan 0.000 0.426 231 L N 1.294 122.410 121.223 -0.179 0.000 2.093 231 L HA -0.073 4.269 4.340 0.002 0.000 0.208 231 L C 2.164 178.942 176.870 -0.153 0.000 1.085 231 L CA 0.930 55.662 54.840 -0.179 0.000 0.755 231 L CB -0.352 41.570 42.059 -0.228 0.000 0.904 231 L HN 0.119 nan 8.230 nan 0.000 0.435 232 E N 0.088 120.216 120.200 -0.119 0.000 2.051 232 E HA -0.209 4.143 4.350 0.002 0.000 0.192 232 E C 2.377 178.896 176.600 -0.135 0.000 0.991 232 E CA 0.893 57.247 56.400 -0.076 0.000 0.799 232 E CB -0.074 29.636 29.700 0.018 0.000 0.748 232 E HN 0.339 nan 8.360 nan 0.000 0.449 233 R N 0.665 121.014 120.500 -0.251 0.000 2.103 233 R HA -0.194 4.148 4.340 0.002 0.000 0.242 233 R C 2.312 178.529 176.300 -0.138 0.000 1.142 233 R CA 1.431 57.393 56.100 -0.230 0.000 0.960 233 R CB -0.222 29.887 30.300 -0.318 0.000 0.858 233 R HN 0.103 nan 8.270 nan 0.000 0.439 234 E N 0.564 120.684 120.200 -0.133 0.000 2.072 234 E HA -0.090 4.261 4.350 0.002 0.000 0.191 234 E C 1.707 178.261 176.600 -0.077 0.000 0.985 234 E CA 1.608 57.950 56.400 -0.096 0.000 0.801 234 E CB -0.214 29.426 29.700 -0.100 0.000 0.750 234 E HN 0.296 nan 8.360 nan 0.000 0.452 235 A N 0.123 122.889 122.820 -0.089 0.000 2.019 235 A HA -0.122 4.199 4.320 0.002 0.000 0.219 235 A C 2.124 179.690 177.584 -0.030 0.000 1.164 235 A CA 1.270 53.267 52.037 -0.066 0.000 0.644 235 A CB -0.588 18.359 19.000 -0.088 0.000 0.805 235 A HN 0.339 nan 8.150 nan 0.000 0.449 236 L N -0.550 120.651 121.223 -0.038 0.000 2.027 236 L HA -0.091 4.251 4.340 0.002 0.000 0.206 236 L C 2.365 179.225 176.870 -0.015 0.000 1.074 236 L CA 2.115 56.942 54.840 -0.022 0.000 0.745 236 L CB -0.475 41.566 42.059 -0.031 0.000 0.898 236 L HN 0.307 nan 8.230 nan 0.000 0.433 237 K N -1.044 119.342 120.400 -0.025 0.000 2.001 237 K HA -0.069 4.252 4.320 0.002 0.000 0.208 237 K C 1.885 178.483 176.600 -0.003 0.000 1.048 237 K CA 1.664 57.941 56.287 -0.016 0.000 0.932 237 K CB -0.221 32.265 32.500 -0.024 0.000 0.715 237 K HN 0.407 nan 8.250 nan 0.000 0.437 238 S N -0.382 115.318 115.700 0.000 0.000 2.540 238 S HA 0.201 4.672 4.470 0.002 0.000 0.218 238 S C 0.523 175.154 174.600 0.051 0.000 0.977 238 S CA -0.026 58.187 58.200 0.022 0.000 0.918 238 S CB 0.392 63.605 63.200 0.022 0.000 0.806 238 S HN 0.161 nan 8.310 nan 0.000 0.496 239 K N -1.010 119.416 120.400 0.042 0.000 3.548 239 K HA -0.211 4.110 4.320 0.002 0.000 0.310 239 K C -0.715 175.977 176.600 0.153 0.000 1.282 239 K CA 1.689 58.016 56.287 0.066 0.000 1.008 239 K CB -1.722 30.808 32.500 0.049 0.000 1.265 239 K HN 0.724 nan 8.250 nan 0.000 0.430 240 Y N -1.130 119.148 120.300 -0.036 0.000 2.399 240 Y HA 0.530 5.081 4.550 0.002 0.000 0.327 240 Y C -1.515 174.359 175.900 -0.044 0.000 1.111 240 Y CA -1.133 56.943 58.100 -0.040 0.000 1.047 240 Y CB 1.730 40.173 38.460 -0.028 0.000 1.259 240 Y HN -0.233 nan 8.280 nan 0.000 0.434 241 V N 5.854 125.400 119.914 -0.614 0.000 2.686 241 V HA 0.475 4.596 4.120 0.002 0.000 0.306 241 V C -1.018 174.731 176.094 -0.575 0.000 1.065 241 V CA -0.801 61.211 62.300 -0.480 0.000 0.894 241 V CB 2.114 33.775 31.823 -0.269 0.000 1.004 241 V HN 0.773 nan 8.190 nan 0.000 0.424 242 E N 2.986 122.951 120.200 -0.391 0.000 2.248 242 E HA 0.617 4.968 4.350 0.002 0.000 0.267 242 E C -1.914 174.682 176.600 -0.006 0.000 0.877 242 E CA -0.635 55.635 56.400 -0.216 0.000 0.759 242 E CB 2.645 32.221 29.700 -0.208 0.000 1.182 242 E HN 0.527 nan 8.360 nan 0.000 0.418 243 F N 2.277 122.145 119.950 -0.136 0.000 2.659 243 F HA 0.422 4.951 4.527 0.002 0.000 0.342 243 F C -0.430 175.339 175.800 -0.051 0.000 1.168 243 F CA -0.558 57.391 58.000 -0.085 0.000 1.003 243 F CB 0.461 39.414 39.000 -0.079 0.000 1.267 243 F HN 0.381 nan 8.300 nan 0.000 0.463 244 K N 4.596 124.680 120.400 -0.526 0.000 2.401 244 K HA 0.259 4.581 4.320 0.002 0.000 0.278 244 K C 0.164 176.227 176.600 -0.894 0.000 1.018 244 K CA -0.272 55.715 56.287 -0.500 0.000 0.981 244 K CB -0.044 32.270 32.500 -0.310 0.000 0.933 244 K HN 0.803 nan 8.250 nan 0.000 0.477 245 E N 1.092 121.000 120.200 -0.487 0.000 2.534 245 E HA 0.108 4.459 4.350 0.002 0.000 0.264 245 E C 0.238 176.647 176.600 -0.318 0.000 0.981 245 E CA 0.995 57.197 56.400 -0.331 0.000 0.948 245 E CB 0.238 29.876 29.700 -0.102 0.000 0.934 245 E HN 0.782 nan 8.360 nan 0.000 0.459 246 E N 0.185 120.320 120.200 -0.108 0.000 2.415 246 E HA 0.471 4.822 4.350 0.002 0.000 0.271 246 E C -0.792 175.872 176.600 0.107 0.000 1.094 246 E CA -1.058 55.342 56.400 0.001 0.000 0.881 246 E CB 0.390 30.076 29.700 -0.024 0.000 1.581 246 E HN 0.390 nan 8.360 nan 0.000 0.460 247 G N 0.495 109.340 108.800 0.076 0.000 2.415 247 G HA2 0.445 4.407 3.960 0.002 0.000 0.269 247 G HA3 0.445 4.407 3.960 0.002 0.000 0.269 247 G C 0.042 174.994 174.900 0.086 0.000 1.209 247 G CA -0.478 44.666 45.100 0.073 0.000 0.835 247 G HN 0.309 nan 8.290 nan 0.000 0.534 248 V N 0.000 119.957 119.914 0.071 0.000 2.409 248 V HA 0.000 4.121 4.120 0.002 0.000 0.244 248 V CA 0.000 62.331 62.300 0.053 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