REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2c37_1_J 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 0.000 176.329 176.600 -0.451 0.000 1.382 8 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 8 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 9 R N 2.707 122.851 120.500 -0.594 0.000 2.594 9 R HA 0.439 4.779 4.340 0.000 0.000 0.272 9 R C -1.794 174.063 176.300 -0.739 0.000 1.074 9 R CA -1.177 54.287 56.100 -1.059 0.000 1.105 9 R CB -0.175 29.854 30.300 -0.451 0.000 1.008 9 R HN 0.444 nan 8.270 nan 0.000 0.472 10 P HA 0.237 nan 4.420 nan 0.000 0.301 10 P C -1.037 176.106 177.300 -0.261 0.000 1.309 10 P CA -0.670 62.172 63.100 -0.429 0.000 0.782 10 P CB 0.714 32.182 31.700 -0.387 0.000 1.282 11 K N 0.574 120.881 120.400 -0.155 0.000 2.211 11 K HA 0.326 4.646 4.320 0.000 0.000 0.275 11 K C 0.870 177.436 176.600 -0.057 0.000 1.024 11 K CA -0.344 55.889 56.287 -0.089 0.000 0.887 11 K CB 1.040 33.502 32.500 -0.062 0.000 1.084 11 K HN 0.408 nan 8.250 nan 0.000 0.463 12 L N 2.224 123.431 121.223 -0.028 0.000 2.269 12 L HA 0.226 4.566 4.340 0.000 0.000 0.200 12 L C 0.644 177.520 176.870 0.009 0.000 1.069 12 L CA 0.217 55.060 54.840 0.005 0.000 0.804 12 L CB 0.039 42.120 42.059 0.037 0.000 0.987 12 L HN 0.412 nan 8.230 nan 0.000 0.468 13 I N -0.047 120.527 120.570 0.006 0.000 2.437 13 I HA 0.330 4.500 4.170 0.000 0.000 0.298 13 I C -0.177 175.939 176.117 -0.002 0.000 0.984 13 I CA -0.038 61.266 61.300 0.007 0.000 1.214 13 I CB 1.643 39.650 38.000 0.012 0.000 1.365 13 I HN -0.076 nan 8.210 nan 0.000 0.469 14 L N 3.384 124.607 121.223 -0.000 0.000 2.242 14 L HA 0.462 4.802 4.340 0.000 0.000 0.261 14 L C 0.863 177.732 176.870 -0.002 0.000 1.052 14 L CA -0.524 54.313 54.840 -0.004 0.000 0.972 14 L CB 0.569 42.625 42.059 -0.005 0.000 1.562 14 L HN 0.508 nan 8.230 nan 0.000 0.509 15 D N -0.346 120.052 120.400 -0.004 0.000 2.097 15 D HA -0.223 4.417 4.640 0.000 0.000 0.195 15 D C 1.490 177.790 176.300 0.000 0.000 0.989 15 D CA 1.884 55.883 54.000 -0.002 0.000 0.827 15 D CB 0.215 41.013 40.800 -0.004 0.000 0.966 15 D HN 0.699 nan 8.370 nan 0.000 0.456 16 D N -0.760 119.640 120.400 0.000 0.000 2.078 16 D HA -0.050 4.590 4.640 0.000 0.000 0.193 16 D C 1.722 178.025 176.300 0.004 0.000 0.990 16 D CA 1.791 55.792 54.000 0.002 0.000 0.827 16 D CB -0.887 39.914 40.800 0.002 0.000 0.975 16 D HN 0.406 nan 8.370 nan 0.000 0.451 17 G N -0.207 108.596 108.800 0.005 0.000 2.155 17 G HA2 -0.159 3.801 3.960 0.000 0.000 0.130 17 G HA3 -0.159 3.801 3.960 0.000 0.000 0.130 17 G C -0.040 174.866 174.900 0.010 0.000 1.027 17 G CA -0.108 44.997 45.100 0.008 0.000 0.705 17 G HN 0.456 nan 8.290 nan 0.000 0.496 18 K N 0.213 120.618 120.400 0.009 0.000 2.106 18 K HA 0.690 5.010 4.320 0.000 0.000 0.246 18 K C 0.781 177.388 176.600 0.012 0.000 0.987 18 K CA -0.758 55.536 56.287 0.011 0.000 0.904 18 K CB 1.229 33.735 32.500 0.009 0.000 1.071 18 K HN 0.151 nan 8.250 nan 0.000 0.453 19 R N -0.229 120.281 120.500 0.017 0.000 2.549 19 R HA 0.098 4.438 4.340 0.000 0.000 0.259 19 R C 1.519 177.830 176.300 0.019 0.000 1.095 19 R CA -0.143 55.970 56.100 0.021 0.000 1.148 19 R CB 0.507 30.825 30.300 0.029 0.000 1.181 19 R HN 0.814 nan 8.270 nan 0.000 0.571 20 T N -1.912 112.656 114.554 0.023 0.000 2.849 20 T HA -0.172 4.178 4.350 0.000 0.000 0.270 20 T C 1.018 175.731 174.700 0.022 0.000 1.066 20 T CA 1.688 63.800 62.100 0.020 0.000 1.130 20 T CB -0.309 68.576 68.868 0.029 0.000 0.864 20 T HN 0.713 nan 8.240 nan 0.000 0.481 21 D N 0.517 120.933 120.400 0.026 0.000 2.340 21 D HA 0.293 4.933 4.640 0.000 0.000 0.217 21 D C 1.556 177.867 176.300 0.018 0.000 1.081 21 D CA 0.324 54.338 54.000 0.024 0.000 0.842 21 D CB -0.592 40.227 40.800 0.031 0.000 0.934 21 D HN 0.589 nan 8.370 nan 0.000 0.511 22 G N 0.366 109.175 108.800 0.015 0.000 2.176 22 G HA2 -0.319 3.641 3.960 0.000 0.000 0.253 22 G HA3 -0.319 3.641 3.960 0.000 0.000 0.253 22 G C 0.360 175.267 174.900 0.012 0.000 0.979 22 G CA -0.134 44.973 45.100 0.011 0.000 0.641 22 G HN 0.440 nan 8.290 nan 0.000 0.530 23 R N 0.510 121.021 120.500 0.018 0.000 2.582 23 R HA 0.475 4.815 4.340 0.000 0.000 0.271 23 R C 0.688 177.001 176.300 0.022 0.000 1.078 23 R CA -0.147 55.966 56.100 0.022 0.000 1.127 23 R CB 0.574 30.893 30.300 0.031 0.000 1.038 23 R HN 0.240 nan 8.270 nan 0.000 0.500 24 K N 2.038 122.451 120.400 0.022 0.000 2.107 24 K HA 0.103 4.423 4.320 0.000 0.000 0.251 24 K C -1.612 175.004 176.600 0.027 0.000 1.012 24 K CA -1.553 54.747 56.287 0.022 0.000 0.920 24 K CB 0.566 33.078 32.500 0.020 0.000 1.033 24 K HN 0.259 nan 8.250 nan 0.000 0.478 25 P HA -0.172 nan 4.420 nan 0.000 0.219 25 P C -0.012 177.307 177.300 0.031 0.000 1.146 25 P CA 1.292 64.409 63.100 0.028 0.000 0.808 25 P CB 0.109 31.824 31.700 0.025 0.000 0.779 26 D N -1.187 119.232 120.400 0.031 0.000 2.491 26 D HA 0.027 4.667 4.640 0.000 0.000 0.228 26 D C -0.159 176.169 176.300 0.047 0.000 1.183 26 D CA -0.057 53.964 54.000 0.035 0.000 0.827 26 D CB -0.359 40.458 40.800 0.029 0.000 0.989 26 D HN 0.167 nan 8.370 nan 0.000 0.494 27 E N 0.494 120.725 120.200 0.052 0.000 2.187 27 E HA 0.402 4.752 4.350 0.000 0.000 0.268 27 E C -0.173 176.479 176.600 0.086 0.000 0.896 27 E CA -0.853 55.589 56.400 0.070 0.000 0.766 27 E CB 2.523 32.255 29.700 0.054 0.000 1.142 27 E HN 0.133 nan 8.360 nan 0.000 0.408 28 L N 2.632 123.933 121.223 0.130 0.000 2.436 28 L HA 0.324 4.664 4.340 0.000 0.000 0.265 28 L C 0.974 177.939 176.870 0.159 0.000 1.168 28 L CA -0.332 54.599 54.840 0.153 0.000 0.815 28 L CB 0.375 42.559 42.059 0.209 0.000 1.109 28 L HN 0.365 nan 8.230 nan 0.000 0.462 29 R N 0.363 120.947 120.500 0.140 0.000 2.726 29 R HA 0.162 4.502 4.340 0.000 0.000 0.272 29 R C 0.200 176.604 176.300 0.172 0.000 1.097 29 R CA -0.414 55.759 56.100 0.122 0.000 1.198 29 R CB 0.548 30.909 30.300 0.102 0.000 1.114 29 R HN 0.779 nan 8.270 nan 0.000 0.550 30 S N 0.481 116.247 115.700 0.110 0.000 2.568 30 S HA 0.216 4.686 4.470 0.000 0.000 0.282 30 S C 0.201 174.900 174.600 0.166 0.000 1.338 30 S CA -0.364 57.903 58.200 0.111 0.000 1.045 30 S CB 0.360 63.572 63.200 0.021 0.000 0.873 30 S HN 0.376 nan 8.310 nan 0.000 0.516 31 I N 1.384 122.087 120.570 0.222 0.000 2.545 31 I HA 0.525 4.695 4.170 0.000 0.000 0.292 31 I C -0.213 175.856 176.117 -0.080 0.000 1.040 31 I CA -0.502 60.841 61.300 0.072 0.000 1.068 31 I CB 2.170 40.204 38.000 0.056 0.000 1.251 31 I HN 0.713 nan 8.210 nan 0.000 0.424 32 K N 7.104 127.356 120.400 -0.246 0.000 2.482 32 K HA 0.725 5.045 4.320 0.000 0.000 0.251 32 K C -1.832 174.466 176.600 -0.504 0.000 0.936 32 K CA -0.455 55.634 56.287 -0.329 0.000 0.791 32 K CB 1.790 34.170 32.500 -0.200 0.000 1.213 32 K HN 0.544 nan 8.250 nan 0.000 0.428 33 I N 3.865 124.114 120.570 -0.535 0.000 2.569 33 I HA 0.302 4.472 4.170 0.000 0.000 0.290 33 I C -0.932 174.993 176.117 -0.319 0.000 1.088 33 I CA -0.666 60.353 61.300 -0.469 0.000 1.047 33 I CB 2.196 39.906 38.000 -0.482 0.000 1.237 33 I HN 0.670 nan 8.210 nan 0.000 0.421 34 E N 6.142 126.266 120.200 -0.127 0.000 2.340 34 E HA 0.759 5.109 4.350 0.000 0.000 0.273 34 E C -1.825 174.801 176.600 0.043 0.000 0.891 34 E CA -0.974 55.439 56.400 0.021 0.000 0.757 34 E CB 2.827 32.648 29.700 0.202 0.000 1.231 34 E HN 0.204 nan 8.360 nan 0.000 0.439 35 L N 0.724 121.981 121.223 0.056 0.000 2.319 35 L HA 0.614 4.954 4.340 0.000 0.000 0.267 35 L C 0.907 177.799 176.870 0.037 0.000 1.011 35 L CA 0.448 55.312 54.840 0.039 0.000 0.818 35 L CB 1.695 43.770 42.059 0.027 0.000 1.316 35 L HN 0.946 nan 8.230 nan 0.000 0.432 36 G N 1.025 109.837 108.800 0.019 0.000 2.295 36 G HA2 -0.211 3.749 3.960 0.000 0.000 0.287 36 G HA3 -0.211 3.749 3.960 0.000 0.000 0.287 36 G C 0.562 175.473 174.900 0.018 0.000 1.055 36 G CA 0.538 45.644 45.100 0.010 0.000 0.922 36 G HN 0.556 nan 8.290 nan 0.000 0.503 37 V N -0.630 119.299 119.914 0.025 0.000 3.174 37 V HA 0.380 4.500 4.120 0.000 0.000 0.254 37 V C 1.265 177.377 176.094 0.030 0.000 1.120 37 V CA 1.091 63.411 62.300 0.034 0.000 1.114 37 V CB 0.028 31.882 31.823 0.050 0.000 0.756 37 V HN 0.417 nan 8.190 nan 0.000 0.467 38 L N 0.579 121.814 121.223 0.020 0.000 2.287 38 L HA 0.438 4.778 4.340 0.000 0.000 0.287 38 L C 0.974 177.853 176.870 0.014 0.000 1.022 38 L CA -0.583 54.271 54.840 0.024 0.000 0.814 38 L CB 1.471 43.546 42.059 0.026 0.000 1.217 38 L HN -0.075 nan 8.230 nan 0.000 0.420 39 K N 1.128 121.544 120.400 0.027 0.000 2.148 39 K HA -0.012 4.308 4.320 0.000 0.000 0.204 39 K C 1.298 177.918 176.600 0.033 0.000 1.050 39 K CA 1.172 57.474 56.287 0.024 0.000 0.942 39 K CB 0.039 32.555 32.500 0.027 0.000 0.724 39 K HN 0.453 nan 8.250 nan 0.000 0.446 40 N N -0.025 118.712 118.700 0.062 0.000 2.280 40 N HA 0.096 4.836 4.740 0.000 0.000 0.192 40 N C -0.155 175.444 175.510 0.147 0.000 1.109 40 N CA 0.148 53.262 53.050 0.107 0.000 0.855 40 N CB 0.594 39.161 38.487 0.133 0.000 0.974 40 N HN 0.049 nan 8.380 nan 0.000 0.482 41 A N 0.358 123.178 122.820 -0.001 0.000 2.264 41 A HA 0.287 4.607 4.320 0.000 0.000 0.304 41 A C 0.746 178.205 177.584 -0.207 0.000 1.100 41 A CA -0.432 51.420 52.037 -0.308 0.000 0.839 41 A CB 0.992 19.692 19.000 -0.499 0.000 1.121 41 A HN -0.047 nan 8.150 nan 0.000 0.496 42 D N 0.145 120.377 120.400 -0.280 0.000 2.194 42 D HA 0.139 4.779 4.640 0.000 0.000 0.204 42 D C 0.820 177.037 176.300 -0.138 0.000 0.964 42 D CA 1.780 55.690 54.000 -0.150 0.000 0.846 42 D CB 0.273 40.997 40.800 -0.127 0.000 0.962 42 D HN 0.676 nan 8.370 nan 0.000 0.490 43 G N -0.584 108.104 108.800 -0.186 0.000 2.706 43 G HA2 0.508 4.468 3.960 0.000 0.000 0.297 43 G HA3 0.508 4.468 3.960 0.000 0.000 0.297 43 G C -1.212 173.608 174.900 -0.133 0.000 1.403 43 G CA -0.393 44.633 45.100 -0.123 0.000 0.954 43 G HN 0.065 nan 8.290 nan 0.000 0.500 44 S N -1.058 114.601 115.700 -0.069 0.000 2.570 44 S HA 0.936 5.406 4.470 0.000 0.000 0.270 44 S C -0.660 173.943 174.600 0.006 0.000 1.149 44 S CA -0.340 57.837 58.200 -0.039 0.000 0.837 44 S CB 1.906 65.086 63.200 -0.033 0.000 1.124 44 S HN 2.331 nan 8.310 nan 0.000 0.465 45 A N 1.136 123.977 122.820 0.034 0.000 2.547 45 A HA 0.774 5.094 4.320 0.000 0.000 0.297 45 A C -1.385 176.253 177.584 0.091 0.000 1.056 45 A CA -0.745 51.331 52.037 0.065 0.000 0.688 45 A CB 0.956 20.008 19.000 0.087 0.000 1.282 45 A HN 0.854 nan 8.150 nan 0.000 0.400 46 I N 1.360 121.984 120.570 0.089 0.000 2.377 46 I HA 0.516 4.686 4.170 0.000 0.000 0.293 46 I C -0.967 175.224 176.117 0.124 0.000 0.987 46 I CA -0.407 60.957 61.300 0.106 0.000 1.185 46 I CB 1.655 39.703 38.000 0.079 0.000 1.341 46 I HN 0.670 nan 8.210 nan 0.000 0.455 47 F N 4.996 124.959 119.950 0.022 0.000 2.540 47 F HA 0.468 4.995 4.527 0.000 0.000 0.317 47 F C -0.598 175.214 175.800 0.020 0.000 1.104 47 F CA -0.342 57.666 58.000 0.012 0.000 0.913 47 F CB 1.607 40.617 39.000 0.016 0.000 1.170 47 F HN 0.403 nan 8.300 nan 0.000 0.450 48 E N 6.910 127.172 120.200 0.102 0.000 2.241 48 E HA 0.379 4.729 4.350 0.000 0.000 0.263 48 E C -1.087 175.624 176.600 0.186 0.000 0.882 48 E CA -0.778 55.714 56.400 0.152 0.000 0.769 48 E CB 2.536 32.257 29.700 0.035 0.000 1.185 48 E HN 0.527 nan 8.360 nan 0.000 0.415 49 M N 2.548 122.298 119.600 0.250 0.000 2.078 49 M HA 0.299 4.779 4.480 0.000 0.000 0.320 49 M C 0.709 177.088 176.300 0.131 0.000 0.969 49 M CA -0.134 55.290 55.300 0.207 0.000 0.929 49 M CB 1.455 34.193 32.600 0.229 0.000 1.504 49 M HN 0.901 nan 8.290 nan 0.000 0.419 50 G N 3.849 112.713 108.800 0.105 0.000 2.665 50 G HA2 -0.341 3.619 3.960 0.000 0.000 0.326 50 G HA3 -0.341 3.619 3.960 0.000 0.000 0.326 50 G C 0.483 175.426 174.900 0.072 0.000 1.231 50 G CA 0.571 45.717 45.100 0.078 0.000 0.992 50 G HN 0.732 nan 8.290 nan 0.000 0.549 51 N N 1.497 120.237 118.700 0.068 0.000 2.268 51 N HA 0.167 4.907 4.740 0.000 0.000 0.204 51 N C 0.132 175.685 175.510 0.072 0.000 1.124 51 N CA 0.760 53.848 53.050 0.064 0.000 0.838 51 N CB 0.504 39.024 38.487 0.055 0.000 0.994 51 N HN 0.457 nan 8.380 nan 0.000 0.489 52 T N 1.265 115.870 114.554 0.085 0.000 2.727 52 T HA 0.284 4.634 4.350 0.000 0.000 0.298 52 T C 0.277 175.046 174.700 0.116 0.000 0.942 52 T CA -0.180 61.975 62.100 0.091 0.000 0.997 52 T CB 1.107 70.029 68.868 0.089 0.000 0.917 52 T HN -0.103 nan 8.240 nan 0.000 0.487 53 K N 2.068 122.530 120.400 0.102 0.000 2.292 53 K HA 0.757 5.077 4.320 0.000 0.000 0.257 53 K C -0.741 175.921 176.600 0.104 0.000 0.940 53 K CA -0.536 55.819 56.287 0.114 0.000 0.811 53 K CB 1.850 34.408 32.500 0.097 0.000 1.120 53 K HN 0.665 nan 8.250 nan 0.000 0.428 54 A N 3.266 126.164 122.820 0.130 0.000 2.475 54 A HA 0.696 5.017 4.320 0.000 0.000 0.301 54 A C -1.484 176.171 177.584 0.118 0.000 1.059 54 A CA -0.735 51.364 52.037 0.103 0.000 0.710 54 A CB 0.928 19.985 19.000 0.095 0.000 1.288 54 A HN 0.789 nan 8.150 nan 0.000 0.408 55 I N 1.115 121.742 120.570 0.095 0.000 2.509 55 I HA 0.759 4.929 4.170 0.000 0.000 0.293 55 I C -0.148 176.029 176.117 0.099 0.000 1.020 55 I CA -0.585 60.774 61.300 0.099 0.000 1.088 55 I CB 1.782 39.838 38.000 0.094 0.000 1.267 55 I HN 0.845 nan 8.210 nan 0.000 0.430 56 A N 6.032 128.906 122.820 0.091 0.000 2.356 56 A HA 0.915 5.235 4.320 0.000 0.000 0.310 56 A C -1.181 176.432 177.584 0.048 0.000 1.075 56 A CA -0.459 51.627 52.037 0.082 0.000 0.746 56 A CB 1.516 20.555 19.000 0.064 0.000 1.221 56 A HN 0.874 nan 8.150 nan 0.000 0.443 57 A N 1.556 124.412 122.820 0.059 0.000 2.355 57 A HA 0.738 5.058 4.320 0.000 0.000 0.317 57 A C -0.954 176.520 177.584 -0.184 0.000 1.094 57 A CA -0.494 51.505 52.037 -0.063 0.000 0.764 57 A CB 1.363 20.401 19.000 0.063 0.000 1.230 57 A HN 1.184 nan 8.150 nan 0.000 0.448 58 V N 2.438 122.131 119.914 -0.368 0.000 2.448 58 V HA 0.372 4.492 4.120 0.000 0.000 0.295 58 V C -1.437 174.318 176.094 -0.565 0.000 1.025 58 V CA -0.316 61.777 62.300 -0.345 0.000 0.859 58 V CB 1.212 32.909 31.823 -0.211 0.000 0.988 58 V HN 0.766 nan 8.190 nan 0.000 0.431 59 Y N 3.042 123.269 120.300 -0.122 0.000 2.417 59 Y HA 0.612 5.162 4.550 0.000 0.000 0.336 59 Y C 1.076 176.909 175.900 -0.112 0.000 0.961 59 Y CA -0.346 57.709 58.100 -0.075 0.000 1.215 59 Y CB 1.405 39.855 38.460 -0.017 0.000 1.120 59 Y HN 0.764 nan 8.280 nan 0.000 0.499 60 G N 3.598 112.377 108.800 -0.036 0.000 2.647 60 G HA2 0.188 4.148 3.960 0.000 0.000 0.271 60 G HA3 0.188 4.148 3.960 0.000 0.000 0.271 60 G C -2.632 172.179 174.900 -0.148 0.000 1.300 60 G CA -1.297 43.729 45.100 -0.123 0.000 0.997 60 G HN 0.340 nan 8.290 nan 0.000 0.533 61 P HA 0.182 nan 4.420 nan 0.000 0.262 61 P C -0.563 176.653 177.300 -0.140 0.000 1.199 61 P CA 0.580 63.493 63.100 -0.312 0.000 0.763 61 P CB 0.316 31.593 31.700 -0.706 0.000 0.790 62 K N 1.269 121.625 120.400 -0.074 0.000 2.523 62 K HA 0.406 4.726 4.320 0.000 0.000 0.257 62 K C -0.804 175.791 176.600 -0.008 0.000 0.932 62 K CA -0.996 55.276 56.287 -0.025 0.000 0.812 62 K CB 1.774 34.268 32.500 -0.010 0.000 1.326 62 K HN 0.182 nan 8.250 nan 0.000 0.433 63 E N 2.020 122.222 120.200 0.004 0.000 2.534 63 E HA -0.096 4.254 4.350 0.000 0.000 0.264 63 E C -0.576 176.021 176.600 -0.004 0.000 0.981 63 E CA 0.504 56.908 56.400 0.006 0.000 0.948 63 E CB 0.574 30.280 29.700 0.009 0.000 0.934 63 E HN 0.386 nan 8.360 nan 0.000 0.459 64 M N 2.499 122.093 119.600 -0.010 0.000 2.233 64 M HA 0.118 4.598 4.480 0.000 0.000 0.355 64 M C 1.566 177.845 176.300 -0.036 0.000 1.191 64 M CA 0.043 55.328 55.300 -0.024 0.000 1.101 64 M CB 0.865 33.445 32.600 -0.033 0.000 1.592 64 M HN 0.905 nan 8.290 nan 0.000 0.461 65 H N 3.340 122.389 119.070 -0.036 0.000 2.296 65 H HA -0.050 4.506 4.556 0.000 0.000 0.291 65 H C -1.568 173.726 175.328 -0.056 0.000 1.074 65 H CA 1.792 57.818 56.048 -0.036 0.000 1.176 65 H CB -2.869 26.876 29.762 -0.029 0.000 1.357 65 H HN 0.614 nan 8.280 nan 0.000 0.520 66 P HA 0.363 nan 4.420 nan 0.000 0.297 66 P C 0.343 177.470 177.300 -0.289 0.000 1.342 66 P CA -0.347 62.637 63.100 -0.194 0.000 0.801 66 P CB 1.392 32.919 31.700 -0.288 0.000 0.920 67 R N 2.429 122.843 120.500 -0.143 0.000 2.120 67 R HA -0.152 4.188 4.340 0.000 0.000 0.234 67 R C 2.007 178.258 176.300 -0.081 0.000 1.123 67 R CA 1.202 57.255 56.100 -0.079 0.000 0.975 67 R CB -0.244 30.056 30.300 0.000 0.000 0.866 67 R HN 0.645 nan 8.270 nan 0.000 0.446 68 H N -0.696 118.380 119.070 0.011 0.000 2.518 68 H HA -0.096 4.461 4.556 0.000 0.000 0.289 68 H C 1.604 176.938 175.328 0.011 0.000 1.051 68 H CA 0.827 56.881 56.048 0.010 0.000 1.280 68 H CB -0.226 29.541 29.762 0.008 0.000 1.380 68 H HN 0.285 nan 8.280 nan 0.000 0.566 69 L N 1.940 122.987 121.223 -0.293 0.000 2.558 69 L HA 0.030 4.370 4.340 0.000 0.000 0.225 69 L C 1.122 177.954 176.870 -0.063 0.000 1.128 69 L CA 0.021 54.778 54.840 -0.139 0.000 0.868 69 L CB 0.091 42.026 42.059 -0.206 0.000 1.006 69 L HN 0.235 nan 8.230 nan 0.000 0.454 70 S N -0.142 115.525 115.700 -0.056 0.000 2.645 70 S HA 0.531 5.001 4.470 0.000 0.000 0.266 70 S C -0.368 174.235 174.600 0.006 0.000 1.258 70 S CA -0.653 57.535 58.200 -0.019 0.000 0.990 70 S CB 1.263 64.454 63.200 -0.016 0.000 0.967 70 S HN 0.077 nan 8.310 nan 0.000 0.556 71 L N 1.445 122.677 121.223 0.014 0.000 2.334 71 L HA 0.442 4.782 4.340 0.000 0.000 0.276 71 L C -1.487 175.396 176.870 0.022 0.000 1.014 71 L CA -2.404 52.448 54.840 0.020 0.000 0.815 71 L CB 2.367 44.438 42.059 0.022 0.000 1.268 71 L HN 0.541 nan 8.230 nan 0.000 0.428 72 P HA -0.124 nan 4.420 nan 0.000 0.223 72 P C 0.214 177.523 177.300 0.015 0.000 1.151 72 P CA 1.164 64.275 63.100 0.018 0.000 0.787 72 P CB 0.295 32.004 31.700 0.015 0.000 0.788 73 D N -2.070 118.338 120.400 0.014 0.000 2.498 73 D HA 0.085 4.725 4.640 0.000 0.000 0.223 73 D C 0.689 176.996 176.300 0.011 0.000 1.125 73 D CA 0.010 54.014 54.000 0.007 0.000 0.835 73 D CB 0.523 41.325 40.800 0.003 0.000 1.086 73 D HN 0.112 nan 8.370 nan 0.000 0.510 74 R N -0.109 120.407 120.500 0.027 0.000 2.855 74 R HA 0.723 5.063 4.340 0.000 0.000 0.266 74 R C -0.975 175.367 176.300 0.069 0.000 1.034 74 R CA -0.872 55.254 56.100 0.043 0.000 0.944 74 R CB 2.016 32.336 30.300 0.034 0.000 1.219 74 R HN 0.026 nan 8.270 nan 0.000 0.474 75 A N 1.073 123.955 122.820 0.104 0.000 2.316 75 A HA 0.470 4.790 4.320 0.000 0.000 0.284 75 A C -0.245 177.370 177.584 0.052 0.000 1.115 75 A CA -0.469 51.626 52.037 0.098 0.000 0.812 75 A CB 0.794 19.881 19.000 0.146 0.000 1.064 75 A HN 0.343 nan 8.150 nan 0.000 0.489 76 V N 3.345 123.275 119.914 0.027 0.000 2.498 76 V HA 0.187 4.307 4.120 0.000 0.000 0.279 76 V C 0.212 176.305 176.094 -0.001 0.000 1.048 76 V CA -0.104 62.203 62.300 0.012 0.000 0.967 76 V CB 0.967 32.791 31.823 0.002 0.000 0.988 76 V HN 0.703 nan 8.190 nan 0.000 0.473 77 L N 6.294 127.516 121.223 -0.002 0.000 2.305 77 L HA 0.514 4.854 4.340 0.000 0.000 0.281 77 L C 0.260 177.117 176.870 -0.022 0.000 1.085 77 L CA -0.296 54.533 54.840 -0.020 0.000 0.813 77 L CB 0.968 43.020 42.059 -0.011 0.000 1.157 77 L HN 0.575 nan 8.230 nan 0.000 0.436 78 R N 2.851 123.321 120.500 -0.050 0.000 2.337 78 R HA 0.564 4.904 4.340 0.000 0.000 0.319 78 R C -1.248 175.013 176.300 -0.065 0.000 0.954 78 R CA -0.459 55.621 56.100 -0.034 0.000 0.840 78 R CB 1.974 32.258 30.300 -0.027 0.000 1.164 78 R HN 0.299 nan 8.270 nan 0.000 0.472 79 V N 3.344 123.262 119.914 0.006 0.000 2.555 79 V HA 0.508 4.628 4.120 0.000 0.000 0.302 79 V C -0.200 175.974 176.094 0.133 0.000 1.038 79 V CA -0.850 61.469 62.300 0.033 0.000 0.887 79 V CB 1.951 33.795 31.823 0.035 0.000 0.991 79 V HN 0.623 nan 8.190 nan 0.000 0.434 80 R N 3.108 123.738 120.500 0.216 0.000 2.451 80 R HA 0.402 4.742 4.340 0.000 0.000 0.307 80 R C -1.930 174.531 176.300 0.269 0.000 0.965 80 R CA -0.608 55.654 56.100 0.271 0.000 0.865 80 R CB 1.369 31.894 30.300 0.374 0.000 1.174 80 R HN 0.762 nan 8.270 nan 0.000 0.455 81 Y N 4.870 125.245 120.300 0.126 0.000 2.341 81 Y HA 0.326 4.876 4.550 0.000 0.000 0.340 81 Y C -1.152 174.841 175.900 0.154 0.000 0.997 81 Y CA -0.190 57.974 58.100 0.108 0.000 1.149 81 Y CB 0.560 39.052 38.460 0.054 0.000 1.171 81 Y HN 0.551 nan 8.280 nan 0.000 0.494 82 H N 7.489 126.260 119.070 -0.499 0.000 2.894 82 H HA 0.426 4.982 4.556 0.000 0.000 0.367 82 H C -1.482 173.556 175.328 -0.483 0.000 1.144 82 H CA -0.923 54.895 56.048 -0.383 0.000 1.180 82 H CB 1.574 31.230 29.762 -0.177 0.000 1.758 82 H HN 0.765 nan 8.280 nan 0.000 0.541 83 M N 3.585 122.611 119.600 -0.957 0.000 2.238 83 M HA 0.165 4.645 4.480 0.000 0.000 0.350 83 M C 0.497 176.331 176.300 -0.777 0.000 1.138 83 M CA -0.961 53.925 55.300 -0.689 0.000 1.040 83 M CB 1.649 33.979 32.600 -0.451 0.000 1.639 83 M HN 0.639 nan 8.290 nan 0.000 0.451 84 T N -0.282 113.961 114.554 -0.519 0.000 2.926 84 T HA 0.196 4.546 4.350 0.000 0.000 0.307 84 T C -2.090 172.233 174.700 -0.629 0.000 1.059 84 T CA -1.282 60.451 62.100 -0.613 0.000 1.122 84 T CB 0.429 68.749 68.868 -0.914 0.000 0.972 84 T HN 0.400 nan 8.240 nan 0.000 0.545 85 P HA 0.001 nan 4.420 nan 0.000 0.221 85 P C 0.569 177.749 177.300 -0.200 0.000 1.145 85 P CA 0.746 63.666 63.100 -0.299 0.000 0.795 85 P CB -0.205 31.409 31.700 -0.143 0.000 0.775 86 F N -2.441 117.496 119.950 -0.022 0.000 2.684 86 F HA 0.401 4.928 4.527 0.000 0.000 0.298 86 F C 1.320 177.111 175.800 -0.015 0.000 1.120 86 F CA -0.521 57.471 58.000 -0.013 0.000 1.332 86 F CB -1.394 37.603 39.000 -0.004 0.000 0.986 86 F HN -0.176 nan 8.300 nan 0.000 0.524 87 S N -1.266 114.415 115.700 -0.032 0.000 2.501 87 S HA 0.096 4.566 4.470 0.000 0.000 0.220 87 S C 0.923 175.538 174.600 0.024 0.000 0.997 87 S CA 0.584 58.789 58.200 0.008 0.000 0.919 87 S CB -0.822 62.317 63.200 -0.102 0.000 0.778 87 S HN 0.461 nan 8.310 nan 0.000 0.523 88 T N -1.017 113.544 114.554 0.011 0.000 2.841 88 T HA 0.453 4.803 4.350 0.000 0.000 0.276 88 T C 0.086 174.807 174.700 0.035 0.000 1.003 88 T CA -0.624 61.486 62.100 0.016 0.000 0.995 88 T CB 0.788 69.651 68.868 -0.009 0.000 1.260 88 T HN -0.127 nan 8.240 nan 0.000 0.581 89 D N 0.520 120.938 120.400 0.029 0.000 2.120 89 D HA -0.003 4.637 4.640 0.000 0.000 0.202 89 D C 0.280 176.598 176.300 0.031 0.000 0.972 89 D CA 1.084 55.104 54.000 0.034 0.000 0.837 89 D CB 0.256 41.075 40.800 0.032 0.000 0.989 89 D HN 0.612 nan 8.370 nan 0.000 0.469 90 E N 1.634 121.846 120.200 0.020 0.000 2.134 90 E HA 0.206 4.556 4.350 0.000 0.000 0.278 90 E C 0.020 176.625 176.600 0.009 0.000 0.959 90 E CA -0.519 55.890 56.400 0.015 0.000 0.783 90 E CB 2.058 31.763 29.700 0.008 0.000 1.095 90 E HN 0.012 nan 8.360 nan 0.000 0.399 91 R N 2.156 122.666 120.500 0.017 0.000 2.501 91 R HA -0.059 4.281 4.340 0.000 0.000 0.319 91 R C -0.063 176.227 176.300 -0.017 0.000 0.913 91 R CA 0.439 56.545 56.100 0.010 0.000 1.104 91 R CB -0.041 30.275 30.300 0.026 0.000 0.901 91 R HN 0.472 nan 8.270 nan 0.000 0.407 92 K N 4.286 124.657 120.400 -0.048 0.000 2.298 92 K HA 0.021 4.341 4.320 0.000 0.000 0.280 92 K C 0.113 176.674 176.600 -0.065 0.000 1.032 92 K CA -0.419 55.826 56.287 -0.069 0.000 0.958 92 K CB 0.376 32.806 32.500 -0.117 0.000 0.978 92 K HN 0.769 nan 8.250 nan 0.000 0.472 93 N N 3.559 122.234 118.700 -0.043 0.000 2.468 93 N HA 0.047 4.787 4.740 0.000 0.000 0.265 93 N C -1.414 174.084 175.510 -0.020 0.000 1.199 93 N CA -1.831 51.206 53.050 -0.023 0.000 0.928 93 N CB 1.468 39.950 38.487 -0.009 0.000 1.059 93 N HN 0.419 nan 8.380 nan 0.000 0.467 94 P HA -0.079 nan 4.420 nan 0.000 0.218 94 P C -0.035 177.362 177.300 0.161 0.000 1.149 94 P CA 0.608 63.766 63.100 0.097 0.000 0.817 94 P CB -0.005 31.735 31.700 0.066 0.000 0.785 95 A N 1.743 124.603 122.820 0.067 0.000 2.546 95 A HA 0.228 4.548 4.320 0.000 0.000 0.243 95 A C -2.046 175.581 177.584 0.071 0.000 1.063 95 A CA -0.735 51.333 52.037 0.052 0.000 0.757 95 A CB -1.231 17.784 19.000 0.024 0.000 0.991 95 A HN 0.114 nan 8.150 nan 0.000 0.503 96 P HA 0.133 nan 4.420 nan 0.000 0.267 96 P C 0.033 177.368 177.300 0.058 0.000 1.205 96 P CA 0.190 63.347 63.100 0.096 0.000 0.765 96 P CB 0.725 32.476 31.700 0.086 0.000 0.828 97 S N 3.090 118.822 115.700 0.053 0.000 2.652 97 S HA 0.327 4.797 4.470 0.000 0.000 0.270 97 S C 1.270 175.893 174.600 0.039 0.000 1.243 97 S CA -0.729 57.492 58.200 0.034 0.000 0.999 97 S CB 1.247 64.460 63.200 0.021 0.000 0.973 97 S HN 0.298 nan 8.310 nan 0.000 0.544 98 R N 0.495 121.009 120.500 0.023 0.000 2.103 98 R HA -0.121 4.219 4.340 0.000 0.000 0.242 98 R C 2.531 178.842 176.300 0.019 0.000 1.142 98 R CA 1.649 57.760 56.100 0.018 0.000 0.960 98 R CB -0.447 29.857 30.300 0.007 0.000 0.858 98 R HN 0.679 nan 8.270 nan 0.000 0.439 99 R N 1.324 121.835 120.500 0.018 0.000 2.083 99 R HA -0.184 4.156 4.340 0.000 0.000 0.237 99 R C 1.925 178.252 176.300 0.046 0.000 1.137 99 R CA 1.832 57.941 56.100 0.015 0.000 0.951 99 R CB -0.042 30.268 30.300 0.017 0.000 0.851 99 R HN 0.344 nan 8.270 nan 0.000 0.434 100 E N -0.126 120.139 120.200 0.108 0.000 2.150 100 E HA -0.177 4.173 4.350 0.000 0.000 0.193 100 E C 1.997 178.697 176.600 0.166 0.000 0.985 100 E CA 1.231 57.765 56.400 0.225 0.000 0.814 100 E CB -0.038 29.784 29.700 0.204 0.000 0.752 100 E HN 0.408 nan 8.360 nan 0.000 0.466 101 I N 1.018 121.644 120.570 0.093 0.000 2.202 101 I HA -0.237 3.933 4.170 0.000 0.000 0.242 101 I C 2.657 178.795 176.117 0.034 0.000 1.091 101 I CA 1.054 62.393 61.300 0.066 0.000 1.368 101 I CB -0.155 37.873 38.000 0.046 0.000 1.058 101 I HN 0.107 nan 8.210 nan 0.000 0.410 102 E N 1.422 121.627 120.200 0.008 0.000 2.051 102 E HA -0.213 4.137 4.350 0.000 0.000 0.192 102 E C 2.369 178.934 176.600 -0.058 0.000 0.991 102 E CA 1.271 57.657 56.400 -0.022 0.000 0.799 102 E CB -0.036 29.645 29.700 -0.032 0.000 0.748 102 E HN 0.448 nan 8.360 nan 0.000 0.449 103 L N 0.621 121.776 121.223 -0.113 0.000 2.131 103 L HA -0.151 4.189 4.340 0.000 0.000 0.210 103 L C 2.714 179.484 176.870 -0.167 0.000 1.092 103 L CA 0.851 55.536 54.840 -0.258 0.000 0.759 103 L CB -0.371 41.312 42.059 -0.627 0.000 0.903 103 L HN 0.113 nan 8.230 nan 0.000 0.435 104 S N -0.276 115.415 115.700 -0.015 0.000 2.370 104 S HA -0.231 4.239 4.470 0.000 0.000 0.226 104 S C 2.025 176.641 174.600 0.026 0.000 1.033 104 S CA 1.464 59.707 58.200 0.071 0.000 1.011 104 S CB -0.153 63.120 63.200 0.123 0.000 0.852 104 S HN 0.329 nan 8.310 nan 0.000 0.457 105 K N 0.982 121.386 120.400 0.007 0.000 2.001 105 K HA -0.073 4.248 4.320 0.000 0.000 0.208 105 K C 2.033 178.624 176.600 -0.015 0.000 1.048 105 K CA 1.373 57.661 56.287 0.001 0.000 0.932 105 K CB -0.361 32.139 32.500 -0.001 0.000 0.715 105 K HN 0.207 nan 8.250 nan 0.000 0.437 106 V N 1.908 121.799 119.914 -0.039 0.000 2.332 106 V HA -0.276 3.844 4.120 0.000 0.000 0.248 106 V C 2.355 178.423 176.094 -0.043 0.000 1.055 106 V CA 1.807 64.079 62.300 -0.046 0.000 1.038 106 V CB -0.359 31.419 31.823 -0.075 0.000 0.651 106 V HN 0.317 nan 8.190 nan 0.000 0.450 107 I N -0.628 119.908 120.570 -0.056 0.000 2.315 107 I HA -0.208 3.962 4.170 0.000 0.000 0.248 107 I C 2.748 178.859 176.117 -0.009 0.000 1.117 107 I CA 1.468 62.747 61.300 -0.036 0.000 1.404 107 I CB -0.432 37.552 38.000 -0.026 0.000 1.071 107 I HN 0.201 nan 8.210 nan 0.000 0.419 108 R N 1.186 121.687 120.500 0.001 0.000 2.081 108 R HA -0.189 4.151 4.340 0.000 0.000 0.235 108 R C 2.108 178.410 176.300 0.003 0.000 1.131 108 R CA 1.673 57.776 56.100 0.006 0.000 0.960 108 R CB -0.088 30.219 30.300 0.012 0.000 0.856 108 R HN 0.411 nan 8.270 nan 0.000 0.436 109 E N -0.148 120.053 120.200 0.001 0.000 2.072 109 E HA -0.171 4.179 4.350 0.000 0.000 0.191 109 E C 1.978 178.581 176.600 0.005 0.000 0.985 109 E CA 1.012 57.414 56.400 0.003 0.000 0.801 109 E CB -0.108 29.593 29.700 0.002 0.000 0.750 109 E HN 0.432 nan 8.360 nan 0.000 0.452 110 A N 1.510 124.330 122.820 0.000 0.000 1.873 110 A HA -0.205 4.115 4.320 0.000 0.000 0.218 110 A C 2.225 179.812 177.584 0.005 0.000 1.193 110 A CA 1.334 53.373 52.037 0.002 0.000 0.629 110 A CB -0.786 18.209 19.000 -0.008 0.000 0.826 110 A HN 0.144 nan 8.150 nan 0.000 0.447 111 L N -1.051 120.174 121.223 0.003 0.000 2.141 111 L HA -0.167 4.173 4.340 0.000 0.000 0.209 111 L C 2.517 179.394 176.870 0.012 0.000 1.094 111 L CA 1.407 56.251 54.840 0.006 0.000 0.763 111 L CB -0.534 41.526 42.059 0.001 0.000 0.908 111 L HN 0.466 nan 8.230 nan 0.000 0.437 112 E N -0.129 120.078 120.200 0.012 0.000 2.204 112 E HA -0.185 4.165 4.350 0.000 0.000 0.195 112 E C 2.169 178.780 176.600 0.018 0.000 0.990 112 E CA 1.350 57.760 56.400 0.016 0.000 0.821 112 E CB 0.048 29.756 29.700 0.014 0.000 0.750 112 E HN 0.519 nan 8.360 nan 0.000 0.477 113 S N -0.624 115.085 115.700 0.016 0.000 2.527 113 S HA 0.133 4.603 4.470 0.000 0.000 0.222 113 S C 1.669 176.280 174.600 0.018 0.000 0.985 113 S CA 0.475 58.684 58.200 0.016 0.000 0.921 113 S CB 0.648 63.856 63.200 0.015 0.000 0.772 113 S HN 0.238 nan 8.310 nan 0.000 0.529 114 A N 1.010 123.842 122.820 0.021 0.000 1.999 114 A HA 0.559 4.879 4.320 0.000 0.000 0.200 114 A C 0.724 178.330 177.584 0.035 0.000 1.363 114 A CA 0.104 52.157 52.037 0.026 0.000 0.844 114 A CB -0.069 18.947 19.000 0.026 0.000 0.954 114 A HN 0.346 nan 8.150 nan 0.000 0.481 115 V N 2.053 121.990 119.914 0.039 0.000 2.555 115 V HA 0.142 4.262 4.120 0.000 0.000 0.286 115 V C 0.169 176.303 176.094 0.068 0.000 1.044 115 V CA -0.025 62.310 62.300 0.058 0.000 1.026 115 V CB 0.961 32.817 31.823 0.054 0.000 0.981 115 V HN 0.417 nan 8.190 nan 0.000 0.480 116 L N 6.072 127.347 121.223 0.086 0.000 2.391 116 L HA 0.076 4.416 4.340 0.000 0.000 0.249 116 L C 1.441 178.367 176.870 0.093 0.000 1.308 116 L CA -0.217 54.659 54.840 0.061 0.000 1.209 116 L CB 0.091 42.166 42.059 0.028 0.000 1.401 116 L HN 0.789 nan 8.230 nan 0.000 0.416 117 V N -1.764 118.209 119.914 0.098 0.000 2.594 117 V HA -0.199 3.921 4.120 0.000 0.000 0.253 117 V C 1.912 178.056 176.094 0.082 0.000 1.069 117 V CA 1.221 63.606 62.300 0.143 0.000 1.082 117 V CB -0.467 31.411 31.823 0.093 0.000 0.680 117 V HN 0.564 nan 8.190 nan 0.000 0.469 118 E N 0.869 121.069 120.200 0.000 0.000 2.209 118 E HA -0.111 4.239 4.350 0.000 0.000 0.196 118 E C 1.803 178.322 176.600 -0.136 0.000 0.993 118 E CA 1.052 57.425 56.400 -0.045 0.000 0.819 118 E CB -0.504 29.168 29.700 -0.047 0.000 0.745 118 E HN 0.512 nan 8.360 nan 0.000 0.477 119 L N -0.801 120.246 121.223 -0.294 0.000 2.362 119 L HA -0.049 4.291 4.340 0.000 0.000 0.219 119 L C 0.115 176.476 176.870 -0.849 0.000 1.134 119 L CA 1.205 55.644 54.840 -0.668 0.000 0.807 119 L CB -0.030 41.406 42.059 -1.038 0.000 0.927 119 L HN 0.068 nan 8.230 nan 0.000 0.447 120 F N -0.934 119.015 119.950 -0.001 0.000 2.622 120 F HA 0.375 4.902 4.527 0.000 0.000 0.338 120 F C -2.251 173.548 175.800 -0.001 0.000 1.334 120 F CA -2.343 55.657 58.000 -0.001 0.000 1.179 120 F CB 0.107 39.106 39.000 -0.002 0.000 1.471 120 F HN -0.180 nan 8.300 nan 0.000 0.576 121 P HA 0.162 nan 4.420 nan 0.000 0.271 121 P C 0.305 177.649 177.300 0.073 0.000 1.218 121 P CA 0.001 63.140 63.100 0.066 0.000 0.780 121 P CB 0.625 32.342 31.700 0.029 0.000 0.901 122 R N -2.143 118.388 120.500 0.052 0.000 3.989 122 R HA -0.110 4.230 4.340 0.000 0.000 0.377 122 R C 0.313 176.635 176.300 0.038 0.000 1.158 122 R CA 1.412 57.534 56.100 0.037 0.000 1.035 122 R CB -3.192 27.127 30.300 0.032 0.000 1.557 122 R HN 0.746 nan 8.270 nan 0.000 0.551 123 T N -3.126 111.461 114.554 0.055 0.000 2.942 123 T HA 0.865 5.215 4.350 0.000 0.000 0.289 123 T C -0.076 174.633 174.700 0.014 0.000 1.044 123 T CA -0.221 61.900 62.100 0.036 0.000 1.023 123 T CB 2.880 71.779 68.868 0.053 0.000 1.123 123 T HN 0.334 nan 8.240 nan 0.000 0.512 124 A N 1.526 124.338 122.820 -0.013 0.000 2.342 124 A HA 0.775 5.095 4.320 0.000 0.000 0.323 124 A C -0.537 177.013 177.584 -0.058 0.000 1.125 124 A CA -1.028 50.992 52.037 -0.027 0.000 0.785 124 A CB 0.538 19.524 19.000 -0.023 0.000 1.221 124 A HN 0.883 nan 8.150 nan 0.000 0.463 125 I N 2.378 122.905 120.570 -0.072 0.000 2.355 125 I HA 0.259 4.429 4.170 0.000 0.000 0.288 125 I C -1.009 175.031 176.117 -0.130 0.000 0.999 125 I CA -0.564 60.672 61.300 -0.108 0.000 1.163 125 I CB 1.740 39.667 38.000 -0.121 0.000 1.316 125 I HN 0.508 nan 8.210 nan 0.000 0.454 126 D N 6.411 126.712 120.400 -0.164 0.000 2.198 126 D HA 0.395 5.035 4.640 0.000 0.000 0.245 126 D C -0.554 175.469 176.300 -0.461 0.000 1.079 126 D CA -0.109 53.673 54.000 -0.363 0.000 0.854 126 D CB 2.418 42.973 40.800 -0.408 0.000 1.148 126 D HN 0.041 nan 8.370 nan 0.000 0.456 127 V N 3.451 123.038 119.914 -0.546 0.000 2.380 127 V HA 0.381 4.501 4.120 0.000 0.000 0.286 127 V C -0.544 175.342 176.094 -0.346 0.000 1.015 127 V CA -0.789 61.295 62.300 -0.360 0.000 0.834 127 V CB 0.385 32.118 31.823 -0.149 0.000 1.009 127 V HN 0.345 nan 8.190 nan 0.000 0.428 128 F N 1.922 121.938 119.950 0.109 0.000 2.427 128 F HA 0.623 5.150 4.527 0.000 0.000 0.346 128 F C 0.731 176.576 175.800 0.075 0.000 1.120 128 F CA -0.534 57.524 58.000 0.097 0.000 1.033 128 F CB 2.096 41.172 39.000 0.128 0.000 1.126 128 F HN 0.294 nan 8.300 nan 0.000 0.462 129 T N 3.087 117.794 114.554 0.254 0.000 2.829 129 T HA 0.373 4.723 4.350 0.000 0.000 0.280 129 T C -0.817 173.928 174.700 0.075 0.000 0.999 129 T CA -0.716 61.471 62.100 0.144 0.000 0.983 129 T CB 1.202 70.156 68.868 0.144 0.000 0.968 129 T HN 0.384 nan 8.240 nan 0.000 0.446 130 E N 2.772 122.996 120.200 0.041 0.000 2.244 130 E HA 0.335 4.685 4.350 0.000 0.000 0.260 130 E C -0.910 175.661 176.600 -0.049 0.000 0.884 130 E CA -0.686 55.707 56.400 -0.011 0.000 0.777 130 E CB 2.019 31.746 29.700 0.045 0.000 1.197 130 E HN 0.416 nan 8.360 nan 0.000 0.416 131 I N 3.548 124.024 120.570 -0.157 0.000 2.452 131 I HA 0.011 4.181 4.170 0.000 0.000 0.287 131 I C 1.443 177.512 176.117 -0.080 0.000 1.079 131 I CA 0.384 61.619 61.300 -0.108 0.000 1.387 131 I CB 0.485 38.389 38.000 -0.161 0.000 1.404 131 I HN 0.515 nan 8.210 nan 0.000 0.522 132 L N 5.009 126.240 121.223 0.012 0.000 2.408 132 L HA 0.239 4.579 4.340 0.000 0.000 0.215 132 L C 0.308 177.244 176.870 0.109 0.000 1.081 132 L CA 0.310 55.202 54.840 0.086 0.000 0.840 132 L CB -0.192 41.950 42.059 0.138 0.000 1.002 132 L HN 0.560 nan 8.230 nan 0.000 0.468 133 Q N -0.073 119.770 119.800 0.071 0.000 2.271 133 Q HA 0.622 4.962 4.340 0.000 0.000 0.268 133 Q C -1.142 174.885 176.000 0.044 0.000 1.021 133 Q CA -0.346 55.497 55.803 0.068 0.000 0.802 133 Q CB 2.871 31.657 28.738 0.080 0.000 1.282 133 Q HN 0.156 nan 8.270 nan 0.000 0.431 134 A N 1.730 124.568 122.820 0.030 0.000 2.276 134 A HA 0.527 4.847 4.320 0.000 0.000 0.316 134 A C -0.606 177.001 177.584 0.037 0.000 1.229 134 A CA -0.233 51.821 52.037 0.029 0.000 0.851 134 A CB 0.546 19.551 19.000 0.010 0.000 1.165 134 A HN 0.694 nan 8.150 nan 0.000 0.513 135 D N 1.257 121.683 120.400 0.044 0.000 2.992 135 D HA 0.474 5.114 4.640 0.000 0.000 0.372 135 D C 0.012 176.336 176.300 0.041 0.000 1.374 135 D CA 0.977 55.003 54.000 0.044 0.000 0.769 135 D CB 0.108 40.939 40.800 0.052 0.000 1.215 135 D HN 1.449 nan 8.370 nan 0.000 0.473 136 A N -0.763 122.077 122.820 0.033 0.000 2.436 136 A HA 0.335 4.655 4.320 0.000 0.000 0.686 136 A C 1.359 178.958 177.584 0.026 0.000 0.139 136 A CA 0.707 52.757 52.037 0.023 0.000 0.026 136 A CB -1.292 17.719 19.000 0.018 0.000 3.974 136 A HN 1.435 nan 8.150 nan 0.000 0.548 137 G N 0.189 108.995 108.800 0.009 0.000 2.148 137 G HA2 -0.054 3.906 3.960 0.000 0.000 0.254 137 G HA3 -0.054 3.906 3.960 0.000 0.000 0.254 137 G C 1.566 176.471 174.900 0.008 0.000 0.981 137 G CA 1.652 46.750 45.100 -0.003 0.000 0.670 137 G HN 2.547 nan 8.290 nan 0.000 0.528 138 S N 0.609 116.337 115.700 0.046 0.000 2.382 138 S HA -0.176 4.295 4.470 0.000 0.000 0.228 138 S C 2.264 176.948 174.600 0.141 0.000 1.027 138 S CA 1.546 59.810 58.200 0.106 0.000 0.991 138 S CB -0.399 62.893 63.200 0.153 0.000 0.823 138 S HN 1.035 nan 8.310 nan 0.000 0.469 139 R N 1.648 122.170 120.500 0.037 0.000 2.105 139 R HA -0.017 4.323 4.340 0.000 0.000 0.239 139 R C 2.097 178.350 176.300 -0.079 0.000 1.135 139 R CA 1.580 57.607 56.100 -0.121 0.000 0.967 139 R CB -0.812 29.321 30.300 -0.278 0.000 0.861 139 R HN 0.429 nan 8.270 nan 0.000 0.442 140 L N 0.880 122.054 121.223 -0.081 0.000 2.068 140 L HA -0.061 4.279 4.340 0.000 0.000 0.204 140 L C 2.601 179.361 176.870 -0.184 0.000 1.076 140 L CA 0.590 55.358 54.840 -0.121 0.000 0.753 140 L CB -0.275 41.713 42.059 -0.118 0.000 0.910 140 L HN -0.011 nan 8.230 nan 0.000 0.439 141 V N -0.741 119.077 119.914 -0.161 0.000 2.332 141 V HA -0.321 3.799 4.120 0.000 0.000 0.248 141 V C 2.740 178.734 176.094 -0.167 0.000 1.055 141 V CA 2.062 64.209 62.300 -0.256 0.000 1.038 141 V CB -0.558 31.242 31.823 -0.038 0.000 0.651 141 V HN 0.524 nan 8.190 nan 0.000 0.450 142 S N -0.016 115.682 115.700 -0.002 0.000 2.348 142 S HA -0.209 4.261 4.470 0.000 0.000 0.221 142 S C 1.996 176.605 174.600 0.015 0.000 1.033 142 S CA 2.010 60.260 58.200 0.083 0.000 1.010 142 S CB -0.393 62.984 63.200 0.296 0.000 0.891 142 S HN 0.415 nan 8.310 nan 0.000 0.442 143 L N 1.420 122.624 121.223 -0.032 0.000 2.042 143 L HA 0.031 4.371 4.340 0.000 0.000 0.210 143 L C 2.421 179.239 176.870 -0.086 0.000 1.076 143 L CA 2.078 56.888 54.840 -0.050 0.000 0.749 143 L CB -0.722 41.296 42.059 -0.069 0.000 0.893 143 L HN 0.424 nan 8.230 nan 0.000 0.432 144 M N -1.255 118.224 119.600 -0.201 0.000 2.132 144 M HA -0.140 4.340 4.480 0.000 0.000 0.263 144 M C 2.290 178.532 176.300 -0.096 0.000 1.065 144 M CA 1.603 56.759 55.300 -0.239 0.000 1.122 144 M CB -0.553 31.675 32.600 -0.620 0.000 1.365 144 M HN 0.438 nan 8.290 nan 0.000 0.411 145 A N 0.602 123.373 122.820 -0.082 0.000 1.908 145 A HA -0.106 4.214 4.320 0.000 0.000 0.218 145 A C 2.369 179.987 177.584 0.058 0.000 1.181 145 A CA 2.033 54.123 52.037 0.090 0.000 0.627 145 A CB -0.947 18.122 19.000 0.115 0.000 0.818 145 A HN 0.499 nan 8.150 nan 0.000 0.445 146 A N -0.695 122.140 122.820 0.025 0.000 1.865 146 A HA -0.149 4.171 4.320 0.000 0.000 0.217 146 A C 2.509 180.098 177.584 0.008 0.000 1.191 146 A CA 2.354 54.400 52.037 0.015 0.000 0.623 146 A CB -1.205 17.803 19.000 0.013 0.000 0.826 146 A HN 0.657 nan 8.150 nan 0.000 0.444 147 S N -0.535 115.171 115.700 0.010 0.000 2.374 147 S HA -0.160 4.310 4.470 0.000 0.000 0.227 147 S C 1.915 176.536 174.600 0.035 0.000 1.037 147 S CA 1.773 59.986 58.200 0.020 0.000 1.024 147 S CB -0.504 62.711 63.200 0.024 0.000 0.861 147 S HN 0.455 nan 8.310 nan 0.000 0.456 148 L N 0.734 121.990 121.223 0.055 0.000 2.156 148 L HA 0.081 4.421 4.340 0.000 0.000 0.208 148 L C 2.882 179.773 176.870 0.034 0.000 1.095 148 L CA 0.961 55.839 54.840 0.063 0.000 0.770 148 L CB -0.551 41.575 42.059 0.112 0.000 0.914 148 L HN 0.410 nan 8.230 nan 0.000 0.439 149 A N 0.045 122.879 122.820 0.022 0.000 1.969 149 A HA -0.115 4.205 4.320 0.000 0.000 0.218 149 A C 2.229 179.791 177.584 -0.037 0.000 1.169 149 A CA 1.171 53.200 52.037 -0.012 0.000 0.635 149 A CB -0.545 18.441 19.000 -0.023 0.000 0.810 149 A HN 0.335 nan 8.150 nan 0.000 0.445 150 L N -0.737 120.468 121.223 -0.029 0.000 2.046 150 L HA -0.185 4.155 4.340 0.000 0.000 0.208 150 L C 3.071 179.931 176.870 -0.018 0.000 1.077 150 L CA 1.134 55.954 54.840 -0.035 0.000 0.747 150 L CB -0.493 41.554 42.059 -0.020 0.000 0.896 150 L HN 0.412 nan 8.230 nan 0.000 0.432 151 A N -0.293 122.528 122.820 0.002 0.000 1.933 151 A HA -0.281 4.039 4.320 0.000 0.000 0.218 151 A C 1.974 179.558 177.584 0.000 0.000 1.175 151 A CA 2.063 54.106 52.037 0.010 0.000 0.628 151 A CB -0.638 18.374 19.000 0.021 0.000 0.814 151 A HN 0.435 nan 8.150 nan 0.000 0.444 152 D N -0.215 120.181 120.400 -0.007 0.000 2.178 152 D HA 0.003 4.643 4.640 0.000 0.000 0.201 152 D C 1.798 178.080 176.300 -0.028 0.000 0.980 152 D CA 1.310 55.301 54.000 -0.014 0.000 0.842 152 D CB -0.139 40.652 40.800 -0.015 0.000 0.948 152 D HN 0.348 nan 8.370 nan 0.000 0.472 153 A N -0.771 122.022 122.820 -0.045 0.000 2.206 153 A HA 0.384 4.704 4.320 0.000 0.000 0.211 153 A C 1.822 179.381 177.584 -0.041 0.000 1.158 153 A CA 1.004 53.005 52.037 -0.061 0.000 0.761 153 A CB -0.596 18.346 19.000 -0.097 0.000 0.801 153 A HN 0.437 nan 8.150 nan 0.000 0.473 154 G N -0.784 108.006 108.800 -0.017 0.000 2.160 154 G HA2 -0.233 3.727 3.960 0.000 0.000 0.251 154 G HA3 -0.233 3.727 3.960 0.000 0.000 0.251 154 G C 0.045 174.960 174.900 0.026 0.000 1.008 154 G CA 0.289 45.393 45.100 0.008 0.000 0.724 154 G HN 0.480 nan 8.290 nan 0.000 0.514 155 I N 1.746 122.321 120.570 0.008 0.000 2.396 155 I HA 0.237 4.407 4.170 0.000 0.000 0.289 155 I C -1.664 174.507 176.117 0.091 0.000 1.056 155 I CA -2.104 59.218 61.300 0.038 0.000 1.365 155 I CB 1.052 39.030 38.000 -0.036 0.000 1.407 155 I HN -0.107 nan 8.210 nan 0.000 0.509 156 P HA 0.195 nan 4.420 nan 0.000 0.267 156 P C -0.803 176.557 177.300 0.100 0.000 1.205 156 P CA 0.264 63.436 63.100 0.119 0.000 0.765 156 P CB 0.516 32.293 31.700 0.128 0.000 0.828 157 M N 1.856 121.497 119.600 0.069 0.000 2.575 157 M HA 0.381 4.861 4.480 0.000 0.000 0.284 157 M C 1.315 177.644 176.300 0.048 0.000 1.253 157 M CA -0.784 54.551 55.300 0.058 0.000 0.861 157 M CB 2.616 35.248 32.600 0.054 0.000 1.733 157 M HN 0.153 nan 8.290 nan 0.000 0.462 158 R N 0.290 120.814 120.500 0.040 0.000 2.091 158 R HA -0.047 4.293 4.340 0.000 0.000 0.238 158 R C -0.027 176.300 176.300 0.045 0.000 1.136 158 R CA 1.307 57.428 56.100 0.034 0.000 0.959 158 R CB -0.008 30.306 30.300 0.024 0.000 0.856 158 R HN 0.591 nan 8.270 nan 0.000 0.437 159 D N -2.440 117.993 120.400 0.056 0.000 2.710 159 D HA 0.230 4.870 4.640 0.000 0.000 0.276 159 D C -1.235 175.128 176.300 0.105 0.000 1.267 159 D CA -0.594 53.459 54.000 0.088 0.000 0.772 159 D CB 0.841 41.674 40.800 0.056 0.000 1.299 159 D HN -0.176 nan 8.370 nan 0.000 0.421 160 L N 0.881 122.214 121.223 0.184 0.000 2.453 160 L HA 0.458 4.798 4.340 0.000 0.000 0.261 160 L C 0.295 177.252 176.870 0.145 0.000 1.179 160 L CA -0.572 54.376 54.840 0.179 0.000 0.813 160 L CB 0.500 42.703 42.059 0.240 0.000 1.110 160 L HN 0.331 nan 8.230 nan 0.000 0.466 161 I N 1.304 121.931 120.570 0.095 0.000 2.354 161 I HA 0.500 4.670 4.170 0.000 0.000 0.292 161 I C -0.072 176.075 176.117 0.049 0.000 0.989 161 I CA -0.234 61.091 61.300 0.042 0.000 1.188 161 I CB 1.746 39.751 38.000 0.008 0.000 1.342 161 I HN 0.608 nan 8.210 nan 0.000 0.457 162 A N 4.550 127.387 122.820 0.029 0.000 2.365 162 A HA 0.950 5.270 4.320 0.000 0.000 0.318 162 A C -0.349 177.220 177.584 -0.025 0.000 1.091 162 A CA -0.523 51.530 52.037 0.027 0.000 0.763 162 A CB 1.703 20.764 19.000 0.102 0.000 1.248 162 A HN 0.819 nan 8.150 nan 0.000 0.442 163 G N -0.397 108.372 108.800 -0.051 0.000 2.690 163 G HA2 0.751 4.712 3.960 0.000 0.000 0.293 163 G HA3 0.751 4.712 3.960 0.000 0.000 0.293 163 G C -1.147 173.721 174.900 -0.054 0.000 1.399 163 G CA 0.010 45.074 45.100 -0.059 0.000 0.890 163 G HN 1.830 nan 8.290 nan 0.000 0.485 164 V N -1.987 117.898 119.914 -0.049 0.000 3.087 164 V HA 0.896 5.016 4.120 0.000 0.000 0.306 164 V C 0.115 176.173 176.094 -0.061 0.000 1.187 164 V CA -1.099 61.178 62.300 -0.037 0.000 0.999 164 V CB 1.351 33.168 31.823 -0.009 0.000 1.049 164 V HN 1.726 nan 8.190 nan 0.000 0.431 165 A N 2.022 124.812 122.820 -0.050 0.000 2.302 165 A HA 0.739 5.059 4.320 0.000 0.000 0.295 165 A C -0.245 177.315 177.584 -0.040 0.000 1.235 165 A CA -0.394 51.605 52.037 -0.063 0.000 0.876 165 A CB 0.852 19.823 19.000 -0.049 0.000 1.133 165 A HN 1.486 nan 8.150 nan 0.000 0.533 166 V N 2.909 122.790 119.914 -0.054 0.000 2.716 166 V HA 0.888 5.008 4.120 0.000 0.000 0.304 166 V C 0.614 176.697 176.094 -0.017 0.000 1.053 166 V CA 0.771 63.057 62.300 -0.022 0.000 0.984 166 V CB 1.792 33.607 31.823 -0.013 0.000 1.021 166 V HN 1.334 nan 8.190 nan 0.000 0.467 167 G N 3.867 112.671 108.800 0.007 0.000 2.682 167 G HA2 0.525 4.485 3.960 0.000 0.000 0.303 167 G HA3 0.525 4.485 3.960 0.000 0.000 0.303 167 G C -1.743 173.176 174.900 0.032 0.000 1.341 167 G CA -0.747 44.363 45.100 0.017 0.000 0.784 167 G HN 0.742 nan 8.290 nan 0.000 0.497 168 K N -0.383 120.040 120.400 0.038 0.000 2.426 168 K HA 0.676 4.996 4.320 0.000 0.000 0.254 168 K C 0.450 177.080 176.600 0.049 0.000 0.936 168 K CA -0.293 56.020 56.287 0.043 0.000 0.801 168 K CB 1.850 34.379 32.500 0.048 0.000 1.139 168 K HN 0.581 nan 8.250 nan 0.000 0.424 169 A N 3.129 125.978 122.820 0.048 0.000 2.383 169 A HA 0.179 4.499 4.320 0.000 0.000 0.225 169 A C -0.063 177.552 177.584 0.052 0.000 1.946 169 A CA 0.455 52.526 52.037 0.055 0.000 0.739 169 A CB -0.034 18.996 19.000 0.049 0.000 1.405 169 A HN 0.716 nan 8.150 nan 0.000 0.548 170 D N -0.683 119.741 120.400 0.039 0.000 3.088 170 D HA 0.435 5.075 4.640 0.000 0.000 0.310 170 D C 0.695 177.012 176.300 0.029 0.000 1.351 170 D CA 0.814 54.834 54.000 0.032 0.000 0.921 170 D CB 0.158 40.971 40.800 0.021 0.000 1.045 170 D HN 0.745 nan 8.370 nan 0.000 0.504 171 G N -0.329 108.491 108.800 0.034 0.000 2.179 171 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 171 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 171 G C 0.387 175.306 174.900 0.032 0.000 0.977 171 G CA 0.171 45.290 45.100 0.032 0.000 0.641 171 G HN 0.384 nan 8.290 nan 0.000 0.533 172 V N 1.801 121.734 119.914 0.032 0.000 2.394 172 V HA 0.543 4.663 4.120 0.000 0.000 0.282 172 V C 0.850 176.963 176.094 0.033 0.000 1.031 172 V CA -0.772 61.546 62.300 0.030 0.000 0.881 172 V CB 1.685 33.523 31.823 0.026 0.000 0.982 172 V HN 0.305 nan 8.190 nan 0.000 0.451 173 I N 6.535 127.125 120.570 0.032 0.000 2.471 173 I HA 0.327 4.497 4.170 0.000 0.000 0.286 173 I C 0.075 176.210 176.117 0.030 0.000 1.079 173 I CA 0.383 61.703 61.300 0.033 0.000 1.398 173 I CB 0.445 38.465 38.000 0.034 0.000 1.403 173 I HN 0.596 nan 8.210 nan 0.000 0.530 174 I N 4.543 125.131 120.570 0.030 0.000 2.892 174 I HA 0.631 4.801 4.170 0.000 0.000 0.306 174 I C -1.292 174.841 176.117 0.027 0.000 1.078 174 I CA -1.195 60.123 61.300 0.030 0.000 1.032 174 I CB 2.132 40.152 38.000 0.033 0.000 1.229 174 I HN 0.320 nan 8.210 nan 0.000 0.435 175 L N 3.625 124.866 121.223 0.030 0.000 2.313 175 L HA 0.580 4.920 4.340 0.000 0.000 0.283 175 L C -0.882 176.009 176.870 0.035 0.000 1.013 175 L CA 0.366 55.224 54.840 0.029 0.000 0.816 175 L CB 1.079 43.158 42.059 0.033 0.000 1.236 175 L HN 0.827 nan 8.230 nan 0.000 0.419 176 D N 3.780 124.197 120.400 0.028 0.000 4.248 176 D HA -0.162 4.478 4.640 0.000 0.000 0.248 176 D C -1.335 174.988 176.300 0.038 0.000 1.056 176 D CA 0.671 54.691 54.000 0.035 0.000 1.191 176 D CB -0.349 40.484 40.800 0.054 0.000 0.870 176 D HN 0.525 nan 8.370 nan 0.000 0.410 177 L N 2.613 123.853 121.223 0.028 0.000 2.395 177 L HA 0.360 4.700 4.340 0.000 0.000 0.269 177 L C 1.535 178.429 176.870 0.040 0.000 1.133 177 L CA -0.637 54.223 54.840 0.033 0.000 0.812 177 L CB 0.624 42.697 42.059 0.024 0.000 1.125 177 L HN 0.341 nan 8.230 nan 0.000 0.452 178 N N 0.953 119.683 118.700 0.049 0.000 2.371 178 N HA -0.073 4.667 4.740 0.000 0.000 0.243 178 N C 1.012 176.552 175.510 0.050 0.000 1.287 178 N CA -0.155 52.928 53.050 0.055 0.000 0.911 178 N CB 0.924 39.452 38.487 0.067 0.000 1.142 178 N HN 0.660 nan 8.380 nan 0.000 0.451 179 E N 0.325 120.555 120.200 0.050 0.000 2.049 179 E HA -0.286 4.064 4.350 0.000 0.000 0.198 179 E C 1.082 177.720 176.600 0.063 0.000 1.007 179 E CA 2.022 58.446 56.400 0.041 0.000 0.809 179 E CB -0.058 29.669 29.700 0.045 0.000 0.749 179 E HN 0.618 nan 8.360 nan 0.000 0.450 180 T N 0.607 115.230 114.554 0.114 0.000 2.665 180 T HA -0.206 4.144 4.350 0.000 0.000 0.268 180 T C 1.671 176.515 174.700 0.241 0.000 1.035 180 T CA 1.833 64.066 62.100 0.221 0.000 1.151 180 T CB -0.351 68.630 68.868 0.190 0.000 0.862 180 T HN 0.318 nan 8.240 nan 0.000 0.438 181 E N 0.522 120.808 120.200 0.144 0.000 2.072 181 E HA -0.138 4.212 4.350 0.000 0.000 0.191 181 E C 2.192 178.843 176.600 0.085 0.000 0.985 181 E CA 0.917 57.391 56.400 0.122 0.000 0.801 181 E CB -0.118 29.631 29.700 0.081 0.000 0.750 181 E HN 0.324 nan 8.360 nan 0.000 0.452 182 D N 0.540 120.965 120.400 0.041 0.000 2.123 182 D HA -0.178 4.462 4.640 0.000 0.000 0.196 182 D C 1.882 178.147 176.300 -0.059 0.000 0.992 182 D CA 1.054 55.050 54.000 -0.007 0.000 0.833 182 D CB -0.016 40.773 40.800 -0.019 0.000 0.954 182 D HN 0.125 nan 8.370 nan 0.000 0.455 183 M N -1.604 117.929 119.600 -0.111 0.000 2.229 183 M HA -0.118 4.362 4.480 0.000 0.000 0.264 183 M C 0.912 176.885 176.300 -0.545 0.000 1.063 183 M CA 1.322 56.393 55.300 -0.382 0.000 1.114 183 M CB 0.052 32.358 32.600 -0.489 0.000 1.387 183 M HN 0.109 nan 8.290 nan 0.000 0.420 184 W N -0.964 120.340 121.300 0.006 0.000 2.725 184 W HA 0.328 4.988 4.660 0.000 0.000 0.336 184 W C 0.964 177.487 176.519 0.006 0.000 1.012 184 W CA -0.531 56.817 57.345 0.006 0.000 1.566 184 W CB -0.084 29.381 29.460 0.007 0.000 1.068 184 W HN 0.067 nan 8.180 nan 0.000 0.546 185 G N 0.779 109.684 108.800 0.175 0.000 2.606 185 G HA2 0.141 4.101 3.960 0.000 0.000 0.252 185 G HA3 0.141 4.101 3.960 0.000 0.000 0.252 185 G C 0.314 175.260 174.900 0.077 0.000 1.206 185 G CA -0.174 44.994 45.100 0.113 0.000 0.861 185 G HN 0.093 nan 8.290 nan 0.000 0.561 186 E N -0.330 119.910 120.200 0.065 0.000 2.216 186 E HA 0.325 4.675 4.350 0.000 0.000 0.192 186 E C 1.046 177.666 176.600 0.034 0.000 0.988 186 E CA 1.096 57.525 56.400 0.049 0.000 0.834 186 E CB 0.375 30.104 29.700 0.048 0.000 0.772 186 E HN 0.600 nan 8.360 nan 0.000 0.479 187 A N 0.305 123.144 122.820 0.032 0.000 2.594 187 A HA 0.579 4.899 4.320 0.000 0.000 0.295 187 A C -1.762 175.829 177.584 0.010 0.000 1.071 187 A CA -0.744 51.306 52.037 0.022 0.000 0.685 187 A CB 1.648 20.669 19.000 0.036 0.000 1.285 187 A HN -0.043 nan 8.150 nan 0.000 0.405 188 D N 1.170 121.566 120.400 -0.007 0.000 2.602 188 D HA 0.436 5.076 4.640 0.000 0.000 0.245 188 D C -1.143 175.126 176.300 -0.052 0.000 1.325 188 D CA 0.039 54.024 54.000 -0.026 0.000 0.952 188 D CB 1.079 41.860 40.800 -0.031 0.000 1.317 188 D HN 0.494 nan 8.370 nan 0.000 0.577 189 M N 5.685 125.238 119.600 -0.078 0.000 1.998 189 M HA 0.380 4.860 4.480 0.000 0.000 0.289 189 M C -2.732 173.431 176.300 -0.230 0.000 0.886 189 M CA -1.786 53.419 55.300 -0.157 0.000 0.853 189 M CB 1.695 34.214 32.600 -0.135 0.000 1.462 189 M HN 0.048 nan 8.290 nan 0.000 0.375 190 P HA 0.262 nan 4.420 nan 0.000 0.271 190 P C -1.108 175.990 177.300 -0.336 0.000 1.226 190 P CA 0.293 63.266 63.100 -0.212 0.000 0.765 190 P CB 0.643 32.250 31.700 -0.155 0.000 0.835 191 I N 2.397 122.799 120.570 -0.280 0.000 2.582 191 I HA 0.650 4.820 4.170 0.000 0.000 0.292 191 I C -0.244 175.816 176.117 -0.095 0.000 1.066 191 I CA -0.882 60.255 61.300 -0.271 0.000 1.053 191 I CB 2.337 40.172 38.000 -0.274 0.000 1.241 191 I HN 0.290 nan 8.210 nan 0.000 0.421 192 A N 7.508 130.310 122.820 -0.031 0.000 2.393 192 A HA 0.970 5.290 4.320 0.000 0.000 0.306 192 A C -0.743 176.857 177.584 0.028 0.000 1.050 192 A CA -0.600 51.429 52.037 -0.013 0.000 0.724 192 A CB 1.604 20.583 19.000 -0.034 0.000 1.248 192 A HN 0.707 nan 8.150 nan 0.000 0.424 193 M N 1.526 121.126 119.600 0.000 0.000 2.658 193 M HA 0.534 5.014 4.480 0.000 0.000 0.295 193 M C -0.730 175.534 176.300 -0.061 0.000 1.248 193 M CA -0.500 54.792 55.300 -0.013 0.000 0.843 193 M CB 2.057 34.640 32.600 -0.028 0.000 1.749 193 M HN 0.577 nan 8.290 nan 0.000 0.464 194 M N 1.935 121.495 119.600 -0.068 0.000 2.365 194 M HA 0.236 4.716 4.480 0.000 0.000 0.350 194 M C -1.949 174.219 176.300 -0.219 0.000 1.274 194 M CA -1.598 53.635 55.300 -0.111 0.000 1.252 194 M CB 0.355 32.928 32.600 -0.046 0.000 1.297 194 M HN 0.283 nan 8.290 nan 0.000 0.438 195 P HA -0.094 nan 4.420 nan 0.000 0.218 195 P C 1.125 178.178 177.300 -0.412 0.000 1.148 195 P CA 1.250 64.027 63.100 -0.539 0.000 0.822 195 P CB 0.274 31.351 31.700 -1.038 0.000 0.784 196 S N -0.988 114.473 115.700 -0.399 0.000 2.402 196 S HA -0.007 4.463 4.470 0.000 0.000 0.229 196 S C 1.564 176.118 174.600 -0.076 0.000 1.021 196 S CA 0.933 59.057 58.200 -0.126 0.000 0.974 196 S CB -0.758 62.459 63.200 0.029 0.000 0.800 196 S HN 0.137 nan 8.310 nan 0.000 0.484 197 L N 0.753 121.925 121.223 -0.085 0.000 2.585 197 L HA 0.246 4.586 4.340 0.000 0.000 0.226 197 L C -0.054 176.785 176.870 -0.052 0.000 1.113 197 L CA -0.036 54.775 54.840 -0.048 0.000 0.876 197 L CB -0.544 41.497 42.059 -0.031 0.000 1.072 197 L HN 0.252 nan 8.230 nan 0.000 0.468 198 N N 0.619 119.272 118.700 -0.079 0.000 2.727 198 N HA -0.190 4.550 4.740 0.000 0.000 0.249 198 N C -0.431 175.062 175.510 -0.028 0.000 1.048 198 N CA 0.248 53.259 53.050 -0.066 0.000 0.714 198 N CB -0.554 37.895 38.487 -0.063 0.000 0.959 198 N HN 0.310 nan 8.380 nan 0.000 0.544 199 Q N 0.565 120.351 119.800 -0.023 0.000 2.333 199 Q HA 0.382 4.722 4.340 0.000 0.000 0.265 199 Q C -0.380 175.640 176.000 0.033 0.000 0.989 199 Q CA -0.542 55.267 55.803 0.009 0.000 0.842 199 Q CB 2.117 30.855 28.738 -0.000 0.000 1.262 199 Q HN 0.084 nan 8.270 nan 0.000 0.451 200 V N 2.550 122.513 119.914 0.081 0.000 2.488 200 V HA 0.110 4.230 4.120 0.000 0.000 0.277 200 V C 1.144 177.295 176.094 0.094 0.000 1.046 200 V CA 0.361 62.741 62.300 0.133 0.000 0.986 200 V CB 1.276 33.247 31.823 0.248 0.000 0.989 200 V HN 0.840 nan 8.190 nan 0.000 0.475 201 T N 4.314 118.916 114.554 0.080 0.000 3.038 201 T HA 0.309 4.660 4.350 0.000 0.000 0.244 201 T C 0.163 174.893 174.700 0.051 0.000 1.016 201 T CA 0.353 62.482 62.100 0.048 0.000 1.098 201 T CB 0.104 68.985 68.868 0.022 0.000 0.954 201 T HN 0.398 nan 8.240 nan 0.000 0.469 202 L N 0.881 122.141 121.223 0.062 0.000 2.408 202 L HA 0.690 5.030 4.340 0.000 0.000 0.268 202 L C -2.051 174.886 176.870 0.112 0.000 0.986 202 L CA -1.054 53.817 54.840 0.051 0.000 0.820 202 L CB 2.268 44.318 42.059 -0.016 0.000 1.303 202 L HN 0.165 nan 8.230 nan 0.000 0.411 203 F N 3.800 123.727 119.950 -0.038 0.000 2.787 203 F HA 0.446 4.973 4.527 0.000 0.000 0.340 203 F C -1.013 174.753 175.800 -0.056 0.000 1.232 203 F CA -0.154 57.817 58.000 -0.049 0.000 1.051 203 F CB 1.447 40.413 39.000 -0.056 0.000 1.330 203 F HN 0.471 nan 8.300 nan 0.000 0.522 204 Q N 4.741 124.496 119.800 -0.074 0.000 2.397 204 Q HA 0.698 5.038 4.340 0.000 0.000 0.275 204 Q C -1.976 173.980 176.000 -0.072 0.000 1.090 204 Q CA -1.315 54.484 55.803 -0.006 0.000 0.809 204 Q CB 3.526 32.234 28.738 -0.050 0.000 1.362 204 Q HN 0.603 nan 8.270 nan 0.000 0.431 205 L N 2.255 123.483 121.223 0.009 0.000 2.439 205 L HA 0.501 4.841 4.340 0.000 0.000 0.270 205 L C -1.837 175.025 176.870 -0.013 0.000 0.972 205 L CA -0.215 54.622 54.840 -0.005 0.000 0.836 205 L CB 1.665 43.756 42.059 0.053 0.000 1.255 205 L HN 0.736 nan 8.230 nan 0.000 0.404 206 N N 3.774 122.459 118.700 -0.025 0.000 2.372 206 N HA 0.938 5.678 4.740 0.000 0.000 0.291 206 N C 0.090 175.590 175.510 -0.016 0.000 1.024 206 N CA 0.037 53.073 53.050 -0.024 0.000 0.873 206 N CB 2.170 40.636 38.487 -0.035 0.000 1.206 206 N HN 1.010 nan 8.380 nan 0.000 0.486 207 G N 0.138 108.931 108.800 -0.012 0.000 2.301 207 G HA2 0.145 4.105 3.960 0.000 0.000 0.194 207 G HA3 0.145 4.105 3.960 0.000 0.000 0.194 207 G C -1.308 173.594 174.900 0.003 0.000 1.266 207 G CA -0.321 44.778 45.100 -0.002 0.000 1.210 207 G HN 0.917 nan 8.290 nan 0.000 0.524 208 S N -0.424 115.285 115.700 0.015 0.000 2.566 208 S HA 0.785 5.255 4.470 0.000 0.000 0.273 208 S C -0.645 173.976 174.600 0.034 0.000 1.157 208 S CA -0.280 57.931 58.200 0.017 0.000 0.938 208 S CB 0.917 64.127 63.200 0.016 0.000 1.087 208 S HN 0.742 nan 8.310 nan 0.000 0.474 209 M N 2.651 122.274 119.600 0.038 0.000 2.465 209 M HA 0.310 4.790 4.480 0.000 0.000 0.284 209 M C -0.358 175.977 176.300 0.059 0.000 1.212 209 M CA -0.684 54.656 55.300 0.067 0.000 0.910 209 M CB 2.525 35.196 32.600 0.119 0.000 1.725 209 M HN 0.747 nan 8.290 nan 0.000 0.477 210 T N -1.593 113.005 114.554 0.072 0.000 2.868 210 T HA 0.344 4.694 4.350 0.000 0.000 0.292 210 T C -2.232 172.538 174.700 0.118 0.000 1.028 210 T CA -1.375 60.766 62.100 0.068 0.000 1.059 210 T CB 0.712 69.616 68.868 0.060 0.000 0.991 210 T HN 0.336 nan 8.240 nan 0.000 0.531 211 P HA -0.115 nan 4.420 nan 0.000 0.216 211 P C 1.108 178.561 177.300 0.255 0.000 1.154 211 P CA 1.090 64.299 63.100 0.182 0.000 0.865 211 P CB 0.003 31.768 31.700 0.108 0.000 0.789 212 D N -0.487 120.004 120.400 0.152 0.000 2.092 212 D HA -0.174 4.466 4.640 0.000 0.000 0.193 212 D C 1.932 178.304 176.300 0.120 0.000 0.994 212 D CA 1.231 55.302 54.000 0.118 0.000 0.828 212 D CB -0.606 40.240 40.800 0.077 0.000 0.963 212 D HN 0.312 nan 8.370 nan 0.000 0.450 213 E N -0.426 119.849 120.200 0.124 0.000 2.085 213 E HA -0.180 4.170 4.350 0.000 0.000 0.194 213 E C 1.980 178.670 176.600 0.151 0.000 0.994 213 E CA 0.565 57.033 56.400 0.114 0.000 0.801 213 E CB -0.258 29.504 29.700 0.104 0.000 0.743 213 E HN 0.275 nan 8.360 nan 0.000 0.453 214 F N 1.804 121.792 119.950 0.063 0.000 2.095 214 F HA -0.214 4.314 4.527 0.000 0.000 0.298 214 F C 2.235 178.122 175.800 0.145 0.000 1.104 214 F CA 1.665 59.713 58.000 0.079 0.000 1.232 214 F CB -0.099 38.932 39.000 0.053 0.000 0.987 214 F HN -0.225 nan 8.300 nan 0.000 0.475 215 R N -0.089 120.348 120.500 -0.105 0.000 2.075 215 R HA -0.152 4.188 4.340 0.000 0.000 0.232 215 R C 2.386 178.658 176.300 -0.046 0.000 1.126 215 R CA 1.874 57.888 56.100 -0.143 0.000 0.963 215 R CB -0.383 29.931 30.300 0.024 0.000 0.858 215 R HN 0.476 nan 8.270 nan 0.000 0.435 216 Q N -0.429 119.371 119.800 -0.000 0.000 2.050 216 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 216 Q C 2.191 178.199 176.000 0.015 0.000 0.980 216 Q CA 1.726 57.535 55.803 0.009 0.000 0.840 216 Q CB -0.172 28.581 28.738 0.025 0.000 0.898 216 Q HN 0.366 nan 8.270 nan 0.000 0.424 217 A N 0.744 123.578 122.820 0.024 0.000 1.908 217 A HA -0.214 4.106 4.320 0.000 0.000 0.218 217 A C 1.895 179.524 177.584 0.076 0.000 1.181 217 A CA 1.206 53.265 52.037 0.037 0.000 0.627 217 A CB -0.838 18.186 19.000 0.041 0.000 0.818 217 A HN 0.421 nan 8.150 nan 0.000 0.445 218 F N 1.562 121.403 119.950 -0.183 0.000 2.091 218 F HA -0.199 4.328 4.527 0.000 0.000 0.299 218 F C 1.821 177.556 175.800 -0.109 0.000 1.103 218 F CA 1.879 59.772 58.000 -0.179 0.000 1.228 218 F CB -0.740 38.044 39.000 -0.358 0.000 0.984 218 F HN 0.292 nan 8.300 nan 0.000 0.477 219 D N 0.046 120.421 120.400 -0.042 0.000 2.123 219 D HA -0.182 4.458 4.640 0.000 0.000 0.196 219 D C 2.353 178.615 176.300 -0.062 0.000 0.992 219 D CA 1.138 55.065 54.000 -0.122 0.000 0.833 219 D CB -0.642 40.106 40.800 -0.088 0.000 0.954 219 D HN 0.290 nan 8.370 nan 0.000 0.455 220 L N 0.808 122.024 121.223 -0.012 0.000 2.093 220 L HA -0.030 4.310 4.340 0.000 0.000 0.208 220 L C 2.131 179.005 176.870 0.006 0.000 1.085 220 L CA 1.427 56.267 54.840 -0.000 0.000 0.755 220 L CB -0.685 41.382 42.059 0.013 0.000 0.904 220 L HN -0.043 nan 8.230 nan 0.000 0.435 221 A N -1.254 121.582 122.820 0.027 0.000 1.933 221 A HA -0.156 4.164 4.320 0.000 0.000 0.218 221 A C 2.258 179.846 177.584 0.007 0.000 1.175 221 A CA 1.942 53.998 52.037 0.032 0.000 0.628 221 A CB -1.035 18.014 19.000 0.082 0.000 0.814 221 A HN 0.283 nan 8.150 nan 0.000 0.444 222 V N 0.438 120.334 119.914 -0.029 0.000 2.343 222 V HA -0.292 3.828 4.120 0.000 0.000 0.247 222 V C 2.439 178.505 176.094 -0.047 0.000 1.051 222 V CA 2.363 64.621 62.300 -0.069 0.000 1.036 222 V CB -0.699 31.033 31.823 -0.152 0.000 0.654 222 V HN 0.574 nan 8.190 nan 0.000 0.451 223 K N 0.346 120.725 120.400 -0.036 0.000 2.057 223 K HA -0.079 4.241 4.320 0.000 0.000 0.206 223 K C 2.311 178.908 176.600 -0.005 0.000 1.050 223 K CA 1.455 57.731 56.287 -0.019 0.000 0.935 223 K CB -0.666 31.828 32.500 -0.011 0.000 0.715 223 K HN 0.538 nan 8.250 nan 0.000 0.439 224 G N 1.978 110.779 108.800 0.000 0.000 2.433 224 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 224 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 224 G C 1.573 176.472 174.900 -0.001 0.000 1.186 224 G CA 0.688 45.791 45.100 0.006 0.000 0.779 224 G HN 0.118 nan 8.290 nan 0.000 0.543 225 I N 1.140 121.709 120.570 -0.002 0.000 2.208 225 I HA -0.220 3.950 4.170 0.000 0.000 0.245 225 I C 2.502 178.632 176.117 0.021 0.000 1.097 225 I CA 0.988 62.288 61.300 0.000 0.000 1.363 225 I CB -0.166 37.821 38.000 -0.021 0.000 1.051 225 I HN 0.083 nan 8.210 nan 0.000 0.413 226 N N 0.679 119.384 118.700 0.008 0.000 2.223 226 N HA -0.128 4.612 4.740 0.000 0.000 0.185 226 N C 1.860 177.408 175.510 0.064 0.000 1.016 226 N CA 1.394 54.472 53.050 0.048 0.000 0.863 226 N CB -0.241 38.257 38.487 0.017 0.000 0.983 226 N HN 0.390 nan 8.380 nan 0.000 0.429 227 I N 0.648 121.217 120.570 -0.002 0.000 2.233 227 I HA -0.160 4.010 4.170 0.000 0.000 0.243 227 I C 1.962 177.999 176.117 -0.133 0.000 1.093 227 I CA 0.674 61.925 61.300 -0.081 0.000 1.380 227 I CB -0.141 37.787 38.000 -0.121 0.000 1.067 227 I HN -0.009 nan 8.210 nan 0.000 0.413 228 I N -0.138 120.388 120.570 -0.074 0.000 2.208 228 I HA -0.357 3.814 4.170 0.000 0.000 0.245 228 I C 2.614 178.763 176.117 0.053 0.000 1.097 228 I CA 1.582 62.864 61.300 -0.030 0.000 1.363 228 I CB -0.498 37.538 38.000 0.059 0.000 1.051 228 I HN 0.216 nan 8.210 nan 0.000 0.413 229 Y N 2.316 122.590 120.300 -0.043 0.000 2.128 229 Y HA -0.299 4.252 4.550 0.000 0.000 0.284 229 Y C 2.421 178.301 175.900 -0.034 0.000 1.154 229 Y CA 1.648 59.735 58.100 -0.023 0.000 1.149 229 Y CB -0.542 37.905 38.460 -0.022 0.000 0.976 229 Y HN 0.221 nan 8.280 nan 0.000 0.505 230 N N 0.298 118.942 118.700 -0.093 0.000 2.166 230 N HA -0.173 4.567 4.740 0.000 0.000 0.186 230 N C 1.959 177.365 175.510 -0.174 0.000 1.019 230 N CA 1.648 54.591 53.050 -0.178 0.000 0.856 230 N CB -0.484 37.949 38.487 -0.091 0.000 0.993 230 N HN 0.419 nan 8.380 nan 0.000 0.426 231 L N 1.337 122.466 121.223 -0.156 0.000 2.056 231 L HA -0.095 4.245 4.340 0.000 0.000 0.207 231 L C 2.206 179.000 176.870 -0.126 0.000 1.078 231 L CA 1.018 55.765 54.840 -0.155 0.000 0.749 231 L CB -0.365 41.565 42.059 -0.215 0.000 0.901 231 L HN 0.142 nan 8.230 nan 0.000 0.433 232 E N -0.068 120.078 120.200 -0.089 0.000 2.058 232 E HA -0.226 4.124 4.350 0.000 0.000 0.194 232 E C 2.366 178.897 176.600 -0.114 0.000 0.997 232 E CA 0.925 57.297 56.400 -0.046 0.000 0.801 232 E CB -0.096 29.628 29.700 0.040 0.000 0.746 232 E HN 0.338 nan 8.360 nan 0.000 0.450 233 R N 0.629 120.993 120.500 -0.226 0.000 2.091 233 R HA -0.178 4.162 4.340 0.000 0.000 0.238 233 R C 2.269 178.491 176.300 -0.130 0.000 1.136 233 R CA 1.343 57.308 56.100 -0.225 0.000 0.959 233 R CB -0.156 29.944 30.300 -0.333 0.000 0.856 233 R HN 0.094 nan 8.270 nan 0.000 0.437 234 E N 0.455 120.586 120.200 -0.116 0.000 2.107 234 E HA -0.048 4.302 4.350 0.000 0.000 0.191 234 E C 1.670 178.237 176.600 -0.056 0.000 0.982 234 E CA 1.315 57.671 56.400 -0.074 0.000 0.809 234 E CB -0.117 29.544 29.700 -0.065 0.000 0.756 234 E HN 0.288 nan 8.360 nan 0.000 0.459 235 A N 0.280 123.058 122.820 -0.070 0.000 1.972 235 A HA -0.137 4.183 4.320 0.000 0.000 0.219 235 A C 2.060 179.628 177.584 -0.027 0.000 1.169 235 A CA 1.258 53.261 52.037 -0.057 0.000 0.635 235 A CB -0.598 18.355 19.000 -0.079 0.000 0.810 235 A HN 0.342 nan 8.150 nan 0.000 0.446 236 L N -0.581 120.622 121.223 -0.033 0.000 2.093 236 L HA -0.100 4.240 4.340 0.000 0.000 0.208 236 L C 2.291 179.153 176.870 -0.013 0.000 1.085 236 L CA 2.045 56.873 54.840 -0.020 0.000 0.755 236 L CB -0.456 41.583 42.059 -0.032 0.000 0.904 236 L HN 0.343 nan 8.230 nan 0.000 0.435 237 K N -1.390 118.999 120.400 -0.018 0.000 2.098 237 K HA 0.008 4.328 4.320 0.000 0.000 0.203 237 K C 1.925 178.527 176.600 0.004 0.000 1.051 237 K CA 1.344 57.626 56.287 -0.009 0.000 0.957 237 K CB -0.086 32.405 32.500 -0.014 0.000 0.738 237 K HN 0.370 nan 8.250 nan 0.000 0.447 238 S N -0.259 115.448 115.700 0.011 0.000 2.524 238 S HA 0.195 4.665 4.470 0.000 0.000 0.215 238 S C 0.532 175.168 174.600 0.060 0.000 0.986 238 S CA -0.066 58.154 58.200 0.034 0.000 0.911 238 S CB 0.374 63.600 63.200 0.043 0.000 0.805 238 S HN 0.095 nan 8.310 nan 0.000 0.501 239 K N -1.017 119.412 120.400 0.048 0.000 3.529 239 K HA -0.205 4.115 4.320 0.000 0.000 0.313 239 K C -0.652 176.031 176.600 0.138 0.000 1.316 239 K CA 1.673 58.001 56.287 0.068 0.000 0.988 239 K CB -1.944 30.592 32.500 0.061 0.000 1.252 239 K HN 0.749 nan 8.250 nan 0.000 0.438 240 Y N -1.179 119.105 120.300 -0.028 0.000 2.399 240 Y HA 0.524 5.074 4.550 0.000 0.000 0.327 240 Y C -1.503 174.376 175.900 -0.035 0.000 1.111 240 Y CA -0.953 57.127 58.100 -0.033 0.000 1.047 240 Y CB 1.761 40.207 38.460 -0.023 0.000 1.259 240 Y HN -0.232 nan 8.280 nan 0.000 0.434 241 V N 5.899 125.489 119.914 -0.541 0.000 2.668 241 V HA 0.415 4.535 4.120 0.000 0.000 0.304 241 V C -1.073 174.747 176.094 -0.457 0.000 1.071 241 V CA -0.809 61.283 62.300 -0.347 0.000 0.894 241 V CB 2.088 33.785 31.823 -0.209 0.000 1.008 241 V HN 0.765 nan 8.190 nan 0.000 0.425 242 E N 3.565 123.628 120.200 -0.228 0.000 2.199 242 E HA 0.588 4.938 4.350 0.000 0.000 0.269 242 E C -1.683 174.945 176.600 0.046 0.000 0.899 242 E CA -0.590 55.739 56.400 -0.118 0.000 0.772 242 E CB 2.800 32.476 29.700 -0.039 0.000 1.155 242 E HN 0.522 nan 8.360 nan 0.000 0.408 243 F N 2.008 121.892 119.950 -0.111 0.000 2.612 243 F HA 0.428 4.955 4.527 0.000 0.000 0.332 243 F C -0.316 175.459 175.800 -0.043 0.000 1.167 243 F CA -0.590 57.370 58.000 -0.067 0.000 0.970 243 F CB 0.495 39.453 39.000 -0.070 0.000 1.234 243 F HN 0.370 nan 8.300 nan 0.000 0.453 244 K N 4.389 124.450 120.400 -0.565 0.000 2.295 244 K HA 0.312 4.632 4.320 0.000 0.000 0.270 244 K C 0.053 176.184 176.600 -0.781 0.000 1.011 244 K CA -0.347 55.655 56.287 -0.476 0.000 0.953 244 K CB 0.082 32.402 32.500 -0.301 0.000 0.956 244 K HN 0.803 nan 8.250 nan 0.000 0.477 245 E N 1.275 121.258 120.200 -0.362 0.000 2.481 245 E HA 0.130 4.480 4.350 0.000 0.000 0.263 245 E C 0.080 176.543 176.600 -0.229 0.000 0.992 245 E CA 0.634 56.911 56.400 -0.205 0.000 0.938 245 E CB 0.197 29.864 29.700 -0.055 0.000 0.933 245 E HN 0.736 nan 8.360 nan 0.000 0.453 246 E N 0.439 120.603 120.200 -0.060 0.000 2.429 246 E HA 0.446 4.796 4.350 0.000 0.000 0.280 246 E C -0.604 176.061 176.600 0.108 0.000 1.068 246 E CA -1.150 55.255 56.400 0.009 0.000 0.837 246 E CB 0.523 30.204 29.700 -0.033 0.000 1.357 246 E HN 0.423 nan 8.360 nan 0.000 0.455 247 G N 0.640 109.483 108.800 0.072 0.000 2.544 247 G HA2 0.358 4.319 3.960 0.000 0.000 0.242 247 G HA3 0.358 4.319 3.960 0.000 0.000 0.242 247 G C 0.150 175.102 174.900 0.085 0.000 1.247 247 G CA -0.423 44.719 45.100 0.070 0.000 0.840 247 G HN 0.281 nan 8.290 nan 0.000 0.578 248 V N 0.000 119.954 119.914 0.067 0.000 2.409 248 V HA 0.000 4.120 4.120 0.000 0.000 0.244 248 V CA 0.000 62.333 62.300 0.055 0.000 1.235 248 V CB 0.000 31.846 31.823 0.038 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556