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_H DATA FIRST_RESID 8 DATA SEQUENCE ERPKLILDDG KRTDGRKPDE LRSIKIELGV LKNADGSAIF EMGNTKAIAA DATA SEQUENCE VYGPKEMHPR HLSLPDRAVL RVRYHMTPFS TDERKNPAPS RREIELSKVI DATA SEQUENCE REALESAVLV ELFPRTAIDV FTEILQADAG SRLVSLMAAS LALADAGIPM DATA SEQUENCE RDLIAGVAVG KADGVIILDL NETEDMWGEA DMPIAMMPSL NQVTLFQLNG DATA SEQUENCE SMTPDEFRQA FDLAVKGINI IYNLEREALK SKYVEFKEEG V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.409 176.600 -0.319 0.000 1.382 8 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 8 E CB 0.000 29.667 29.700 -0.055 0.000 0.812 9 R N 1.745 121.970 120.500 -0.459 0.000 2.590 9 R HA 0.393 4.732 4.340 -0.000 0.000 0.274 9 R C -1.775 174.143 176.300 -0.637 0.000 1.061 9 R CA -1.108 54.489 56.100 -0.839 0.000 1.081 9 R CB 0.251 30.262 30.300 -0.482 0.000 0.984 9 R HN 0.299 nan 8.270 nan 0.000 0.448 10 P HA 0.264 nan 4.420 nan 0.000 0.299 10 P C -1.311 175.803 177.300 -0.309 0.000 1.323 10 P CA -0.725 62.119 63.100 -0.426 0.000 0.896 10 P CB 1.327 32.804 31.700 -0.372 0.000 1.081 11 K N 2.449 122.744 120.400 -0.175 0.000 2.234 11 K HA 0.229 4.549 4.320 -0.000 0.000 0.282 11 K C 0.758 177.320 176.600 -0.063 0.000 1.039 11 K CA -0.328 55.895 56.287 -0.106 0.000 0.928 11 K CB 0.773 33.228 32.500 -0.074 0.000 1.039 11 K HN 0.407 nan 8.250 nan 0.000 0.470 12 L N 3.697 124.902 121.223 -0.030 0.000 2.116 12 L HA 0.081 4.421 4.340 -0.000 0.000 0.200 12 L C 0.637 177.512 176.870 0.009 0.000 1.084 12 L CA 0.498 55.341 54.840 0.005 0.000 0.766 12 L CB -0.155 41.929 42.059 0.041 0.000 0.930 12 L HN 0.499 nan 8.230 nan 0.000 0.453 13 I N 0.981 121.558 120.570 0.010 0.000 2.325 13 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 13 I C -0.060 176.058 176.117 0.002 0.000 1.019 13 I CA 0.113 61.419 61.300 0.010 0.000 1.302 13 I CB 0.669 38.678 38.000 0.016 0.000 1.401 13 I HN -0.000 nan 8.210 nan 0.000 0.485 14 L N 4.902 126.126 121.223 0.001 0.000 2.448 14 L HA 0.369 4.709 4.340 -0.000 0.000 0.258 14 L C 1.148 178.017 176.870 -0.002 0.000 1.104 14 L CA -0.870 53.967 54.840 -0.004 0.000 0.800 14 L CB 0.398 42.454 42.059 -0.005 0.000 1.241 14 L HN 0.550 nan 8.230 nan 0.000 0.472 15 D N -0.405 119.992 120.400 -0.005 0.000 2.389 15 D HA -0.189 4.450 4.640 -0.000 0.000 0.221 15 D C 0.495 176.794 176.300 -0.001 0.000 0.974 15 D CA 0.790 54.788 54.000 -0.004 0.000 0.923 15 D CB -0.623 40.173 40.800 -0.006 0.000 0.892 15 D HN 0.662 nan 8.370 nan 0.000 0.518 16 D N -2.307 118.093 120.400 -0.000 0.000 2.623 16 D HA 0.334 4.974 4.640 -0.000 0.000 0.252 16 D C 1.483 177.785 176.300 0.004 0.000 1.294 16 D CA -0.208 53.793 54.000 0.001 0.000 0.824 16 D CB 0.354 41.154 40.800 0.000 0.000 1.070 16 D HN 0.145 nan 8.370 nan 0.000 0.487 17 G N 0.567 109.370 108.800 0.005 0.000 2.640 17 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.226 17 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.226 17 G C 0.447 175.353 174.900 0.010 0.000 1.222 17 G CA 0.235 45.340 45.100 0.008 0.000 0.729 17 G HN 0.488 nan 8.290 nan 0.000 0.516 18 K N 1.154 121.559 120.400 0.008 0.000 2.230 18 K HA 0.498 4.817 4.320 -0.000 0.000 0.253 18 K C 0.999 177.606 176.600 0.012 0.000 1.008 18 K CA -0.179 56.114 56.287 0.011 0.000 0.910 18 K CB 0.439 32.944 32.500 0.009 0.000 0.994 18 K HN 0.381 nan 8.250 nan 0.000 0.495 19 R N -0.184 120.326 120.500 0.017 0.000 2.549 19 R HA 0.079 4.419 4.340 -0.000 0.000 0.259 19 R C 1.604 177.915 176.300 0.018 0.000 1.095 19 R CA -0.139 55.974 56.100 0.021 0.000 1.148 19 R CB 0.509 30.826 30.300 0.029 0.000 1.181 19 R HN 0.804 nan 8.270 nan 0.000 0.571 20 T N -1.974 112.593 114.554 0.022 0.000 2.849 20 T HA -0.169 4.181 4.350 -0.000 0.000 0.270 20 T C 0.988 175.700 174.700 0.021 0.000 1.066 20 T CA 1.671 63.782 62.100 0.019 0.000 1.130 20 T CB -0.315 68.569 68.868 0.027 0.000 0.864 20 T HN 0.709 nan 8.240 nan 0.000 0.481 21 D N 0.425 120.840 120.400 0.026 0.000 2.340 21 D HA 0.299 4.939 4.640 -0.000 0.000 0.217 21 D C 1.548 177.858 176.300 0.017 0.000 1.081 21 D CA 0.297 54.311 54.000 0.024 0.000 0.842 21 D CB -0.579 40.239 40.800 0.031 0.000 0.934 21 D HN 0.570 nan 8.370 nan 0.000 0.511 22 G N 0.365 109.174 108.800 0.015 0.000 2.176 22 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.253 22 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.253 22 G C 0.331 175.238 174.900 0.012 0.000 0.979 22 G CA -0.153 44.954 45.100 0.010 0.000 0.641 22 G HN 0.436 nan 8.290 nan 0.000 0.530 23 R N 0.492 121.003 120.500 0.018 0.000 2.582 23 R HA 0.481 4.821 4.340 -0.000 0.000 0.271 23 R C 0.711 177.024 176.300 0.021 0.000 1.078 23 R CA -0.210 55.902 56.100 0.021 0.000 1.127 23 R CB 0.613 30.931 30.300 0.031 0.000 1.038 23 R HN 0.238 nan 8.270 nan 0.000 0.500 24 K N 2.079 122.493 120.400 0.022 0.000 2.138 24 K HA 0.091 4.411 4.320 -0.000 0.000 0.251 24 K C -1.610 175.007 176.600 0.028 0.000 1.015 24 K CA -1.510 54.791 56.287 0.022 0.000 0.917 24 K CB 0.512 33.024 32.500 0.020 0.000 1.021 24 K HN 0.261 nan 8.250 nan 0.000 0.485 25 P HA -0.170 nan 4.420 nan 0.000 0.219 25 P C -0.019 177.300 177.300 0.031 0.000 1.146 25 P CA 1.292 64.409 63.100 0.028 0.000 0.808 25 P CB 0.112 31.827 31.700 0.025 0.000 0.779 26 D N -1.272 119.147 120.400 0.032 0.000 2.427 26 D HA 0.030 4.670 4.640 -0.000 0.000 0.224 26 D C -0.135 176.194 176.300 0.048 0.000 1.157 26 D CA -0.047 53.974 54.000 0.035 0.000 0.828 26 D CB -0.338 40.480 40.800 0.030 0.000 0.974 26 D HN 0.165 nan 8.370 nan 0.000 0.498 27 E N 0.479 120.710 120.200 0.053 0.000 2.187 27 E HA 0.412 4.762 4.350 -0.000 0.000 0.268 27 E C -0.204 176.448 176.600 0.087 0.000 0.896 27 E CA -0.853 55.589 56.400 0.071 0.000 0.766 27 E CB 2.525 32.257 29.700 0.054 0.000 1.142 27 E HN 0.128 nan 8.360 nan 0.000 0.408 28 L N 2.580 123.882 121.223 0.132 0.000 2.436 28 L HA 0.341 4.681 4.340 -0.000 0.000 0.265 28 L C 0.966 177.931 176.870 0.158 0.000 1.168 28 L CA -0.400 54.533 54.840 0.155 0.000 0.815 28 L CB 0.407 42.594 42.059 0.214 0.000 1.109 28 L HN 0.358 nan 8.230 nan 0.000 0.462 29 R N 0.373 120.957 120.500 0.139 0.000 2.726 29 R HA 0.146 4.486 4.340 -0.000 0.000 0.272 29 R C 0.202 176.604 176.300 0.171 0.000 1.097 29 R CA -0.383 55.790 56.100 0.122 0.000 1.198 29 R CB 0.529 30.891 30.300 0.104 0.000 1.114 29 R HN 0.778 nan 8.270 nan 0.000 0.550 30 S N 0.671 116.435 115.700 0.108 0.000 2.560 30 S HA 0.177 4.647 4.470 -0.000 0.000 0.284 30 S C 0.212 174.909 174.600 0.161 0.000 1.327 30 S CA -0.336 57.930 58.200 0.110 0.000 1.055 30 S CB 0.293 63.505 63.200 0.020 0.000 0.868 30 S HN 0.374 nan 8.310 nan 0.000 0.506 31 I N 1.712 122.416 120.570 0.223 0.000 2.465 31 I HA 0.506 4.676 4.170 -0.000 0.000 0.291 31 I C -0.125 175.944 176.117 -0.080 0.000 1.014 31 I CA -0.496 60.846 61.300 0.070 0.000 1.093 31 I CB 2.064 40.096 38.000 0.054 0.000 1.267 31 I HN 0.700 nan 8.210 nan 0.000 0.431 32 K N 7.228 127.485 120.400 -0.238 0.000 2.471 32 K HA 0.726 5.046 4.320 -0.000 0.000 0.252 32 K C -1.742 174.560 176.600 -0.497 0.000 0.938 32 K CA -0.449 55.642 56.287 -0.327 0.000 0.796 32 K CB 1.708 34.089 32.500 -0.199 0.000 1.161 32 K HN 0.543 nan 8.250 nan 0.000 0.425 33 I N 3.899 124.147 120.570 -0.538 0.000 2.533 33 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 33 I C -0.914 175.007 176.117 -0.326 0.000 1.056 33 I CA -0.668 60.347 61.300 -0.475 0.000 1.057 33 I CB 2.183 39.888 38.000 -0.492 0.000 1.240 33 I HN 0.667 nan 8.210 nan 0.000 0.423 34 E N 6.189 126.310 120.200 -0.130 0.000 2.314 34 E HA 0.745 5.095 4.350 -0.000 0.000 0.272 34 E C -1.842 174.783 176.600 0.042 0.000 0.884 34 E CA -0.954 55.457 56.400 0.019 0.000 0.753 34 E CB 2.771 32.588 29.700 0.196 0.000 1.213 34 E HN 0.212 nan 8.360 nan 0.000 0.432 35 L N 0.881 122.136 121.223 0.053 0.000 2.319 35 L HA 0.617 4.957 4.340 -0.000 0.000 0.267 35 L C 0.940 177.832 176.870 0.036 0.000 1.011 35 L CA 0.453 55.316 54.840 0.038 0.000 0.818 35 L CB 1.668 43.742 42.059 0.026 0.000 1.316 35 L HN 0.949 nan 8.230 nan 0.000 0.432 36 G N 0.995 109.807 108.800 0.019 0.000 2.295 36 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.287 36 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.287 36 G C 0.542 175.452 174.900 0.017 0.000 1.055 36 G CA 0.532 45.638 45.100 0.009 0.000 0.922 36 G HN 0.556 nan 8.290 nan 0.000 0.503 37 V N -0.633 119.296 119.914 0.024 0.000 3.354 37 V HA 0.395 4.515 4.120 -0.000 0.000 0.258 37 V C 1.233 177.344 176.094 0.029 0.000 1.159 37 V CA 0.994 63.314 62.300 0.034 0.000 1.125 37 V CB 0.038 31.890 31.823 0.050 0.000 0.774 37 V HN 0.413 nan 8.190 nan 0.000 0.464 38 L N 0.583 121.818 121.223 0.020 0.000 2.287 38 L HA 0.438 4.778 4.340 -0.000 0.000 0.287 38 L C 0.975 177.854 176.870 0.014 0.000 1.022 38 L CA -0.590 54.265 54.840 0.025 0.000 0.814 38 L CB 1.521 43.596 42.059 0.027 0.000 1.217 38 L HN -0.069 nan 8.230 nan 0.000 0.420 39 K N 1.134 121.551 120.400 0.027 0.000 2.097 39 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 39 K C 1.324 177.944 176.600 0.033 0.000 1.050 39 K CA 1.230 57.531 56.287 0.024 0.000 0.938 39 K CB 0.033 32.549 32.500 0.026 0.000 0.718 39 K HN 0.452 nan 8.250 nan 0.000 0.442 40 N N 0.041 118.778 118.700 0.063 0.000 2.336 40 N HA 0.086 4.826 4.740 -0.000 0.000 0.189 40 N C -0.160 175.439 175.510 0.149 0.000 1.113 40 N CA 0.173 53.288 53.050 0.107 0.000 0.858 40 N CB 0.561 39.128 38.487 0.133 0.000 0.970 40 N HN 0.062 nan 8.380 nan 0.000 0.471 41 A N 0.270 123.090 122.820 0.001 0.000 2.269 41 A HA 0.317 4.637 4.320 -0.000 0.000 0.319 41 A C 0.694 178.153 177.584 -0.208 0.000 1.110 41 A CA -0.485 51.370 52.037 -0.303 0.000 0.847 41 A CB 1.088 19.795 19.000 -0.488 0.000 1.161 41 A HN -0.051 nan 8.150 nan 0.000 0.497 42 D N 0.039 120.270 120.400 -0.281 0.000 2.194 42 D HA 0.154 4.794 4.640 -0.000 0.000 0.204 42 D C 0.778 176.995 176.300 -0.138 0.000 0.964 42 D CA 1.719 55.629 54.000 -0.150 0.000 0.846 42 D CB 0.327 41.052 40.800 -0.126 0.000 0.962 42 D HN 0.675 nan 8.370 nan 0.000 0.490 43 G N -0.397 108.291 108.800 -0.187 0.000 2.746 43 G HA2 0.492 4.452 3.960 -0.000 0.000 0.297 43 G HA3 0.492 4.452 3.960 -0.000 0.000 0.297 43 G C -1.168 173.652 174.900 -0.132 0.000 1.426 43 G CA -0.390 44.636 45.100 -0.123 0.000 0.989 43 G HN 0.057 nan 8.290 nan 0.000 0.520 44 S N -0.836 114.822 115.700 -0.070 0.000 2.579 44 S HA 0.945 5.415 4.470 -0.000 0.000 0.272 44 S C -0.640 173.964 174.600 0.006 0.000 1.141 44 S CA -0.343 57.833 58.200 -0.039 0.000 0.843 44 S CB 1.992 65.172 63.200 -0.032 0.000 1.122 44 S HN 2.350 nan 8.310 nan 0.000 0.468 45 A N 1.141 123.982 122.820 0.034 0.000 2.566 45 A HA 0.756 5.076 4.320 -0.000 0.000 0.297 45 A C -1.404 176.235 177.584 0.091 0.000 1.059 45 A CA -0.736 51.340 52.037 0.065 0.000 0.691 45 A CB 0.927 19.979 19.000 0.086 0.000 1.282 45 A HN 0.858 nan 8.150 nan 0.000 0.401 46 I N 1.474 122.097 120.570 0.088 0.000 2.404 46 I HA 0.502 4.672 4.170 -0.000 0.000 0.293 46 I C -0.956 175.231 176.117 0.116 0.000 0.992 46 I CA -0.389 60.974 61.300 0.104 0.000 1.149 46 I CB 1.626 39.673 38.000 0.077 0.000 1.315 46 I HN 0.669 nan 8.210 nan 0.000 0.446 47 F N 5.110 125.072 119.950 0.020 0.000 2.520 47 F HA 0.473 5.000 4.527 -0.000 0.000 0.322 47 F C -0.480 175.331 175.800 0.020 0.000 1.103 47 F CA -0.331 57.675 58.000 0.011 0.000 0.926 47 F CB 1.568 40.577 39.000 0.016 0.000 1.154 47 F HN 0.399 nan 8.300 nan 0.000 0.453 48 E N 6.879 127.133 120.200 0.090 0.000 2.241 48 E HA 0.364 4.714 4.350 -0.000 0.000 0.263 48 E C -1.085 175.631 176.600 0.193 0.000 0.882 48 E CA -0.755 55.735 56.400 0.149 0.000 0.769 48 E CB 2.488 32.205 29.700 0.028 0.000 1.185 48 E HN 0.533 nan 8.360 nan 0.000 0.415 49 M N 2.507 122.261 119.600 0.258 0.000 2.078 49 M HA 0.294 4.774 4.480 -0.000 0.000 0.320 49 M C 0.713 177.093 176.300 0.133 0.000 0.969 49 M CA -0.132 55.294 55.300 0.209 0.000 0.929 49 M CB 1.440 34.178 32.600 0.230 0.000 1.504 49 M HN 0.895 nan 8.290 nan 0.000 0.419 50 G N 3.830 112.694 108.800 0.106 0.000 2.660 50 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.321 50 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.321 50 G C 0.485 175.429 174.900 0.073 0.000 1.246 50 G CA 0.532 45.679 45.100 0.078 0.000 1.000 50 G HN 0.731 nan 8.290 nan 0.000 0.550 51 N N 1.567 120.308 118.700 0.068 0.000 2.268 51 N HA 0.168 4.908 4.740 -0.000 0.000 0.204 51 N C 0.135 175.689 175.510 0.073 0.000 1.124 51 N CA 0.766 53.855 53.050 0.065 0.000 0.838 51 N CB 0.445 38.965 38.487 0.056 0.000 0.994 51 N HN 0.455 nan 8.380 nan 0.000 0.489 52 T N 1.183 115.789 114.554 0.087 0.000 2.728 52 T HA 0.289 4.639 4.350 -0.000 0.000 0.296 52 T C 0.269 175.039 174.700 0.117 0.000 0.940 52 T CA -0.212 61.944 62.100 0.093 0.000 1.013 52 T CB 1.154 70.078 68.868 0.093 0.000 0.912 52 T HN -0.107 nan 8.240 nan 0.000 0.484 53 K N 2.113 122.575 120.400 0.103 0.000 2.323 53 K HA 0.746 5.065 4.320 -0.000 0.000 0.259 53 K C -0.724 175.939 176.600 0.105 0.000 0.947 53 K CA -0.513 55.843 56.287 0.115 0.000 0.819 53 K CB 1.825 34.383 32.500 0.098 0.000 1.109 53 K HN 0.668 nan 8.250 nan 0.000 0.429 54 A N 3.343 126.242 122.820 0.132 0.000 2.435 54 A HA 0.701 5.021 4.320 -0.000 0.000 0.304 54 A C -1.414 176.242 177.584 0.119 0.000 1.064 54 A CA -0.755 51.345 52.037 0.103 0.000 0.727 54 A CB 0.909 19.966 19.000 0.096 0.000 1.284 54 A HN 0.795 nan 8.150 nan 0.000 0.415 55 I N 1.012 121.639 120.570 0.096 0.000 2.474 55 I HA 0.751 4.921 4.170 -0.000 0.000 0.294 55 I C -0.136 176.041 176.117 0.099 0.000 1.005 55 I CA -0.572 60.788 61.300 0.100 0.000 1.113 55 I CB 1.781 39.838 38.000 0.095 0.000 1.289 55 I HN 0.823 nan 8.210 nan 0.000 0.436 56 A N 6.087 128.962 122.820 0.092 0.000 2.374 56 A HA 0.902 5.222 4.320 -0.000 0.000 0.305 56 A C -1.170 176.442 177.584 0.047 0.000 1.053 56 A CA -0.461 51.624 52.037 0.081 0.000 0.726 56 A CB 1.469 20.507 19.000 0.063 0.000 1.229 56 A HN 0.865 nan 8.150 nan 0.000 0.431 57 A N 1.700 124.555 122.820 0.058 0.000 2.342 57 A HA 0.729 5.049 4.320 -0.000 0.000 0.323 57 A C -0.867 176.609 177.584 -0.180 0.000 1.125 57 A CA -0.486 51.515 52.037 -0.061 0.000 0.785 57 A CB 1.272 20.311 19.000 0.064 0.000 1.221 57 A HN 1.161 nan 8.150 nan 0.000 0.463 58 V N 2.593 122.295 119.914 -0.353 0.000 2.417 58 V HA 0.353 4.473 4.120 -0.000 0.000 0.291 58 V C -1.372 174.378 176.094 -0.573 0.000 1.024 58 V CA -0.307 61.789 62.300 -0.340 0.000 0.861 58 V CB 1.089 32.787 31.823 -0.208 0.000 0.985 58 V HN 0.757 nan 8.190 nan 0.000 0.436 59 Y N 3.086 123.317 120.300 -0.115 0.000 2.417 59 Y HA 0.602 5.152 4.550 -0.000 0.000 0.336 59 Y C 1.111 176.947 175.900 -0.107 0.000 0.961 59 Y CA -0.355 57.704 58.100 -0.069 0.000 1.215 59 Y CB 1.278 39.734 38.460 -0.006 0.000 1.120 59 Y HN 0.769 nan 8.280 nan 0.000 0.499 60 G N 3.694 112.474 108.800 -0.033 0.000 2.661 60 G HA2 0.153 4.113 3.960 -0.000 0.000 0.272 60 G HA3 0.153 4.113 3.960 -0.000 0.000 0.272 60 G C -2.622 172.189 174.900 -0.149 0.000 1.296 60 G CA -1.213 43.814 45.100 -0.122 0.000 0.998 60 G HN 0.345 nan 8.290 nan 0.000 0.553 61 P HA 0.190 nan 4.420 nan 0.000 0.262 61 P C -0.550 176.664 177.300 -0.144 0.000 1.199 61 P CA 0.565 63.474 63.100 -0.319 0.000 0.763 61 P CB 0.350 31.620 31.700 -0.715 0.000 0.790 62 K N 1.243 121.598 120.400 -0.075 0.000 2.542 62 K HA 0.404 4.724 4.320 -0.000 0.000 0.259 62 K C -0.813 175.782 176.600 -0.007 0.000 0.932 62 K CA -0.991 55.281 56.287 -0.025 0.000 0.820 62 K CB 1.755 34.250 32.500 -0.009 0.000 1.345 62 K HN 0.183 nan 8.250 nan 0.000 0.432 63 E N 1.974 122.177 120.200 0.005 0.000 2.481 63 E HA -0.090 4.260 4.350 -0.000 0.000 0.263 63 E C -0.596 176.002 176.600 -0.003 0.000 0.992 63 E CA 0.491 56.895 56.400 0.007 0.000 0.938 63 E CB 0.584 30.290 29.700 0.010 0.000 0.933 63 E HN 0.387 nan 8.360 nan 0.000 0.453 64 M N 2.394 121.989 119.600 -0.009 0.000 2.233 64 M HA 0.132 4.612 4.480 -0.000 0.000 0.355 64 M C 1.536 177.815 176.300 -0.035 0.000 1.191 64 M CA 0.025 55.311 55.300 -0.023 0.000 1.101 64 M CB 0.903 33.484 32.600 -0.032 0.000 1.592 64 M HN 0.900 nan 8.290 nan 0.000 0.461 65 H N 3.217 122.265 119.070 -0.036 0.000 2.296 65 H HA -0.042 4.514 4.556 -0.000 0.000 0.291 65 H C -1.586 173.708 175.328 -0.056 0.000 1.074 65 H CA 1.776 57.803 56.048 -0.036 0.000 1.176 65 H CB -2.855 26.889 29.762 -0.029 0.000 1.357 65 H HN 0.611 nan 8.280 nan 0.000 0.520 66 P HA 0.362 nan 4.420 nan 0.000 0.297 66 P C 0.355 177.485 177.300 -0.285 0.000 1.342 66 P CA -0.346 62.639 63.100 -0.193 0.000 0.801 66 P CB 1.418 32.946 31.700 -0.288 0.000 0.920 67 R N 2.453 122.868 120.500 -0.141 0.000 2.120 67 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 67 R C 2.047 178.300 176.300 -0.079 0.000 1.123 67 R CA 1.185 57.238 56.100 -0.078 0.000 0.975 67 R CB -0.276 30.024 30.300 0.000 0.000 0.866 67 R HN 0.651 nan 8.270 nan 0.000 0.446 68 H N -0.538 118.539 119.070 0.011 0.000 2.489 68 H HA -0.117 4.439 4.556 -0.000 0.000 0.295 68 H C 1.619 176.954 175.328 0.012 0.000 1.082 68 H CA 0.929 56.983 56.048 0.010 0.000 1.295 68 H CB -0.287 29.480 29.762 0.008 0.000 1.380 68 H HN 0.287 nan 8.280 nan 0.000 0.548 69 L N 1.994 123.041 121.223 -0.294 0.000 2.558 69 L HA 0.024 4.364 4.340 -0.000 0.000 0.225 69 L C 1.137 177.970 176.870 -0.061 0.000 1.128 69 L CA 0.057 54.815 54.840 -0.137 0.000 0.868 69 L CB 0.055 41.992 42.059 -0.202 0.000 1.006 69 L HN 0.245 nan 8.230 nan 0.000 0.454 70 S N -0.147 115.520 115.700 -0.054 0.000 2.645 70 S HA 0.533 5.003 4.470 -0.000 0.000 0.266 70 S C -0.371 174.233 174.600 0.006 0.000 1.258 70 S CA -0.663 57.526 58.200 -0.018 0.000 0.990 70 S CB 1.281 64.472 63.200 -0.015 0.000 0.967 70 S HN 0.076 nan 8.310 nan 0.000 0.556 71 L N 1.478 122.710 121.223 0.015 0.000 2.334 71 L HA 0.440 4.780 4.340 -0.000 0.000 0.276 71 L C -1.470 175.414 176.870 0.023 0.000 1.014 71 L CA -2.398 52.455 54.840 0.021 0.000 0.815 71 L CB 2.324 44.396 42.059 0.022 0.000 1.268 71 L HN 0.536 nan 8.230 nan 0.000 0.428 72 P HA -0.133 nan 4.420 nan 0.000 0.223 72 P C 0.237 177.546 177.300 0.016 0.000 1.151 72 P CA 1.216 64.327 63.100 0.018 0.000 0.787 72 P CB 0.285 31.994 31.700 0.016 0.000 0.788 73 D N -2.013 118.395 120.400 0.015 0.000 2.479 73 D HA 0.081 4.721 4.640 -0.000 0.000 0.216 73 D C 0.702 177.009 176.300 0.011 0.000 1.110 73 D CA 0.023 54.027 54.000 0.008 0.000 0.841 73 D CB 0.496 41.299 40.800 0.003 0.000 1.040 73 D HN 0.126 nan 8.370 nan 0.000 0.505 74 R N -0.120 120.396 120.500 0.027 0.000 2.855 74 R HA 0.721 5.061 4.340 -0.000 0.000 0.266 74 R C -0.955 175.386 176.300 0.069 0.000 1.034 74 R CA -0.890 55.236 56.100 0.043 0.000 0.944 74 R CB 1.957 32.278 30.300 0.035 0.000 1.219 74 R HN 0.021 nan 8.270 nan 0.000 0.474 75 A N 1.075 123.958 122.820 0.105 0.000 2.316 75 A HA 0.466 4.786 4.320 -0.000 0.000 0.284 75 A C -0.225 177.391 177.584 0.054 0.000 1.115 75 A CA -0.467 51.630 52.037 0.100 0.000 0.812 75 A CB 0.769 19.861 19.000 0.152 0.000 1.064 75 A HN 0.343 nan 8.150 nan 0.000 0.489 76 V N 3.389 123.320 119.914 0.030 0.000 2.498 76 V HA 0.192 4.312 4.120 -0.000 0.000 0.279 76 V C 0.200 176.295 176.094 0.001 0.000 1.048 76 V CA -0.115 62.193 62.300 0.014 0.000 0.967 76 V CB 0.980 32.806 31.823 0.004 0.000 0.988 76 V HN 0.704 nan 8.190 nan 0.000 0.473 77 L N 6.261 127.484 121.223 0.000 0.000 2.276 77 L HA 0.518 4.858 4.340 -0.000 0.000 0.286 77 L C 0.247 177.105 176.870 -0.020 0.000 1.061 77 L CA -0.322 54.508 54.840 -0.017 0.000 0.807 77 L CB 1.016 43.069 42.059 -0.009 0.000 1.177 77 L HN 0.576 nan 8.230 nan 0.000 0.429 78 R N 2.874 123.346 120.500 -0.047 0.000 2.337 78 R HA 0.560 4.900 4.340 -0.000 0.000 0.319 78 R C -1.241 175.020 176.300 -0.066 0.000 0.954 78 R CA -0.438 55.643 56.100 -0.032 0.000 0.840 78 R CB 1.921 32.209 30.300 -0.020 0.000 1.164 78 R HN 0.299 nan 8.270 nan 0.000 0.472 79 V N 3.369 123.286 119.914 0.005 0.000 2.604 79 V HA 0.502 4.622 4.120 -0.000 0.000 0.305 79 V C -0.210 175.960 176.094 0.126 0.000 1.043 79 V CA -0.850 61.466 62.300 0.027 0.000 0.888 79 V CB 1.948 33.790 31.823 0.031 0.000 0.995 79 V HN 0.623 nan 8.190 nan 0.000 0.429 80 R N 3.191 123.814 120.500 0.205 0.000 2.435 80 R HA 0.385 4.725 4.340 -0.000 0.000 0.308 80 R C -1.857 174.603 176.300 0.267 0.000 0.975 80 R CA -0.612 55.649 56.100 0.267 0.000 0.867 80 R CB 1.266 31.791 30.300 0.376 0.000 1.171 80 R HN 0.762 nan 8.270 nan 0.000 0.470 81 Y N 4.887 125.261 120.300 0.123 0.000 2.350 81 Y HA 0.292 4.841 4.550 -0.000 0.000 0.340 81 Y C -1.065 174.928 175.900 0.155 0.000 1.006 81 Y CA -0.052 58.112 58.100 0.106 0.000 1.166 81 Y CB 0.463 38.955 38.460 0.054 0.000 1.168 81 Y HN 0.538 nan 8.280 nan 0.000 0.502 82 H N 7.456 126.238 119.070 -0.479 0.000 2.894 82 H HA 0.431 4.987 4.556 -0.000 0.000 0.367 82 H C -1.506 173.535 175.328 -0.478 0.000 1.144 82 H CA -0.939 54.887 56.048 -0.369 0.000 1.180 82 H CB 1.582 31.245 29.762 -0.166 0.000 1.758 82 H HN 0.758 nan 8.280 nan 0.000 0.541 83 M N 3.545 122.582 119.600 -0.938 0.000 2.268 83 M HA 0.170 4.650 4.480 -0.000 0.000 0.344 83 M C 0.410 176.259 176.300 -0.750 0.000 1.106 83 M CA -0.980 53.919 55.300 -0.669 0.000 1.010 83 M CB 1.745 34.082 32.600 -0.438 0.000 1.649 83 M HN 0.642 nan 8.290 nan 0.000 0.443 84 T N -0.357 113.889 114.554 -0.513 0.000 2.918 84 T HA 0.212 4.562 4.350 -0.000 0.000 0.302 84 T C -2.099 172.220 174.700 -0.635 0.000 1.045 84 T CA -1.326 60.407 62.100 -0.612 0.000 1.114 84 T CB 0.433 68.764 68.868 -0.894 0.000 0.965 84 T HN 0.393 nan 8.240 nan 0.000 0.540 85 P HA -0.005 nan 4.420 nan 0.000 0.221 85 P C 0.548 177.721 177.300 -0.212 0.000 1.145 85 P CA 0.762 63.674 63.100 -0.313 0.000 0.795 85 P CB -0.210 31.393 31.700 -0.162 0.000 0.775 86 F N -2.689 117.248 119.950 -0.021 0.000 2.684 86 F HA 0.401 4.928 4.527 -0.000 0.000 0.298 86 F C 1.380 177.172 175.800 -0.014 0.000 1.120 86 F CA -0.513 57.480 58.000 -0.012 0.000 1.332 86 F CB -1.409 37.590 39.000 -0.003 0.000 0.986 86 F HN -0.182 nan 8.300 nan 0.000 0.524 87 S N -1.068 114.620 115.700 -0.020 0.000 2.470 87 S HA 0.072 4.542 4.470 -0.000 0.000 0.225 87 S C 0.944 175.563 174.600 0.031 0.000 1.006 87 S CA 0.658 58.869 58.200 0.019 0.000 0.934 87 S CB -0.885 62.258 63.200 -0.095 0.000 0.778 87 S HN 0.465 nan 8.310 nan 0.000 0.517 88 T N -1.033 113.530 114.554 0.015 0.000 2.841 88 T HA 0.448 4.798 4.350 -0.000 0.000 0.276 88 T C 0.112 174.834 174.700 0.037 0.000 1.003 88 T CA -0.634 61.477 62.100 0.018 0.000 0.995 88 T CB 0.782 69.645 68.868 -0.007 0.000 1.260 88 T HN -0.117 nan 8.240 nan 0.000 0.581 89 D N 0.405 120.823 120.400 0.030 0.000 2.091 89 D HA 0.019 4.659 4.640 -0.000 0.000 0.199 89 D C 0.426 176.745 176.300 0.032 0.000 0.980 89 D CA 1.150 55.171 54.000 0.035 0.000 0.831 89 D CB 0.225 41.045 40.800 0.033 0.000 0.987 89 D HN 0.595 nan 8.370 nan 0.000 0.460 90 E N 0.992 121.204 120.200 0.021 0.000 2.266 90 E HA 0.205 4.554 4.350 -0.000 0.000 0.277 90 E C 0.023 176.630 176.600 0.011 0.000 1.018 90 E CA -0.563 55.848 56.400 0.017 0.000 0.840 90 E CB 1.896 31.603 29.700 0.011 0.000 1.082 90 E HN -0.049 nan 8.360 nan 0.000 0.395 91 R N 1.836 122.346 120.500 0.017 0.000 2.480 91 R HA 0.020 4.360 4.340 -0.000 0.000 0.303 91 R C -0.322 175.968 176.300 -0.017 0.000 0.985 91 R CA 0.180 56.286 56.100 0.010 0.000 1.051 91 R CB 0.092 30.406 30.300 0.025 0.000 0.935 91 R HN 0.399 nan 8.270 nan 0.000 0.410 92 K N 4.138 124.509 120.400 -0.048 0.000 2.249 92 K HA 0.034 4.354 4.320 -0.000 0.000 0.280 92 K C 0.060 176.621 176.600 -0.066 0.000 1.033 92 K CA -0.490 55.755 56.287 -0.069 0.000 0.946 92 K CB 0.420 32.850 32.500 -0.115 0.000 1.005 92 K HN 0.771 nan 8.250 nan 0.000 0.469 93 N N 3.642 122.316 118.700 -0.043 0.000 2.468 93 N HA 0.035 4.775 4.740 -0.000 0.000 0.265 93 N C -1.382 174.115 175.510 -0.021 0.000 1.199 93 N CA -1.780 51.256 53.050 -0.024 0.000 0.928 93 N CB 1.452 39.934 38.487 -0.009 0.000 1.059 93 N HN 0.429 nan 8.380 nan 0.000 0.467 94 P HA -0.087 nan 4.420 nan 0.000 0.218 94 P C -0.029 177.369 177.300 0.162 0.000 1.148 94 P CA 0.637 63.794 63.100 0.096 0.000 0.822 94 P CB -0.015 31.724 31.700 0.067 0.000 0.784 95 A N 1.756 124.617 122.820 0.067 0.000 2.567 95 A HA 0.213 4.533 4.320 -0.000 0.000 0.240 95 A C -2.034 175.593 177.584 0.072 0.000 1.053 95 A CA -0.701 51.368 52.037 0.053 0.000 0.755 95 A CB -1.260 17.755 19.000 0.024 0.000 0.978 95 A HN 0.122 nan 8.150 nan 0.000 0.507 96 P HA 0.133 nan 4.420 nan 0.000 0.267 96 P C 0.032 177.367 177.300 0.058 0.000 1.209 96 P CA 0.195 63.353 63.100 0.096 0.000 0.763 96 P CB 0.707 32.459 31.700 0.087 0.000 0.816 97 S N 3.136 118.868 115.700 0.053 0.000 2.652 97 S HA 0.319 4.789 4.470 -0.000 0.000 0.270 97 S C 1.276 175.899 174.600 0.038 0.000 1.243 97 S CA -0.726 57.494 58.200 0.033 0.000 0.999 97 S CB 1.238 64.450 63.200 0.021 0.000 0.973 97 S HN 0.300 nan 8.310 nan 0.000 0.544 98 R N 0.527 121.040 120.500 0.022 0.000 2.103 98 R HA -0.125 4.215 4.340 -0.000 0.000 0.242 98 R C 2.526 178.836 176.300 0.017 0.000 1.142 98 R CA 1.656 57.766 56.100 0.017 0.000 0.960 98 R CB -0.450 29.854 30.300 0.006 0.000 0.858 98 R HN 0.684 nan 8.270 nan 0.000 0.439 99 R N 1.352 121.862 120.500 0.016 0.000 2.083 99 R HA -0.184 4.155 4.340 -0.000 0.000 0.237 99 R C 1.940 178.263 176.300 0.038 0.000 1.137 99 R CA 1.844 57.951 56.100 0.011 0.000 0.951 99 R CB -0.048 30.260 30.300 0.014 0.000 0.851 99 R HN 0.342 nan 8.270 nan 0.000 0.434 100 E N -0.108 120.154 120.200 0.103 0.000 2.153 100 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 100 E C 2.005 178.699 176.600 0.158 0.000 0.988 100 E CA 1.309 57.841 56.400 0.220 0.000 0.811 100 E CB -0.061 29.761 29.700 0.204 0.000 0.746 100 E HN 0.410 nan 8.360 nan 0.000 0.466 101 I N 1.024 121.647 120.570 0.088 0.000 2.202 101 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 101 I C 2.664 178.799 176.117 0.030 0.000 1.091 101 I CA 1.064 62.402 61.300 0.063 0.000 1.368 101 I CB -0.175 37.852 38.000 0.045 0.000 1.058 101 I HN 0.104 nan 8.210 nan 0.000 0.410 102 E N 1.427 121.630 120.200 0.004 0.000 2.031 102 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 102 E C 2.364 178.927 176.600 -0.063 0.000 0.994 102 E CA 1.389 57.774 56.400 -0.026 0.000 0.800 102 E CB -0.074 29.606 29.700 -0.034 0.000 0.752 102 E HN 0.446 nan 8.360 nan 0.000 0.447 103 L N 0.594 121.744 121.223 -0.122 0.000 2.083 103 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 103 L C 2.740 179.506 176.870 -0.174 0.000 1.083 103 L CA 0.910 55.592 54.840 -0.264 0.000 0.752 103 L CB -0.396 41.279 42.059 -0.640 0.000 0.899 103 L HN 0.109 nan 8.230 nan 0.000 0.433 104 S N -0.321 115.363 115.700 -0.027 0.000 2.370 104 S HA -0.234 4.236 4.470 -0.000 0.000 0.226 104 S C 2.037 176.650 174.600 0.022 0.000 1.033 104 S CA 1.501 59.740 58.200 0.064 0.000 1.011 104 S CB -0.156 63.115 63.200 0.119 0.000 0.852 104 S HN 0.333 nan 8.310 nan 0.000 0.457 105 K N 0.957 121.359 120.400 0.003 0.000 2.025 105 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 105 K C 2.029 178.620 176.600 -0.016 0.000 1.049 105 K CA 1.258 57.544 56.287 -0.000 0.000 0.933 105 K CB -0.323 32.176 32.500 -0.002 0.000 0.714 105 K HN 0.209 nan 8.250 nan 0.000 0.438 106 V N 1.986 121.877 119.914 -0.040 0.000 2.287 106 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 106 V C 2.367 178.435 176.094 -0.043 0.000 1.053 106 V CA 1.792 64.064 62.300 -0.046 0.000 1.027 106 V CB -0.355 31.422 31.823 -0.076 0.000 0.646 106 V HN 0.312 nan 8.190 nan 0.000 0.447 107 I N -0.588 119.949 120.570 -0.056 0.000 2.315 107 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 107 I C 2.746 178.857 176.117 -0.009 0.000 1.117 107 I CA 1.533 62.812 61.300 -0.036 0.000 1.404 107 I CB -0.447 37.537 38.000 -0.026 0.000 1.071 107 I HN 0.215 nan 8.210 nan 0.000 0.419 108 R N 1.274 121.774 120.500 0.000 0.000 2.073 108 R HA -0.198 4.142 4.340 -0.000 0.000 0.234 108 R C 2.144 178.446 176.300 0.003 0.000 1.134 108 R CA 1.780 57.883 56.100 0.005 0.000 0.952 108 R CB -0.134 30.173 30.300 0.011 0.000 0.850 108 R HN 0.397 nan 8.270 nan 0.000 0.433 109 E N -0.153 120.047 120.200 0.001 0.000 2.110 109 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 109 E C 1.946 178.550 176.600 0.005 0.000 0.988 109 E CA 1.093 57.495 56.400 0.004 0.000 0.804 109 E CB -0.115 29.587 29.700 0.003 0.000 0.745 109 E HN 0.458 nan 8.360 nan 0.000 0.458 110 A N 1.392 124.212 122.820 0.001 0.000 1.883 110 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 110 A C 2.222 179.809 177.584 0.006 0.000 1.186 110 A CA 1.176 53.215 52.037 0.003 0.000 0.624 110 A CB -0.666 18.330 19.000 -0.007 0.000 0.822 110 A HN 0.130 nan 8.150 nan 0.000 0.444 111 L N -0.995 120.230 121.223 0.004 0.000 2.093 111 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 111 L C 2.505 179.383 176.870 0.013 0.000 1.085 111 L CA 1.347 56.192 54.840 0.007 0.000 0.755 111 L CB -0.537 41.523 42.059 0.001 0.000 0.904 111 L HN 0.451 nan 8.230 nan 0.000 0.435 112 E N -0.029 120.178 120.200 0.012 0.000 2.204 112 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 112 E C 2.207 178.818 176.600 0.019 0.000 0.990 112 E CA 1.439 57.849 56.400 0.017 0.000 0.821 112 E CB 0.024 29.733 29.700 0.014 0.000 0.750 112 E HN 0.527 nan 8.360 nan 0.000 0.477 113 S N -0.445 115.264 115.700 0.016 0.000 2.522 113 S HA 0.087 4.557 4.470 -0.000 0.000 0.227 113 S C 1.745 176.356 174.600 0.019 0.000 0.986 113 S CA 0.562 58.772 58.200 0.016 0.000 0.929 113 S CB 0.520 63.730 63.200 0.016 0.000 0.769 113 S HN 0.251 nan 8.310 nan 0.000 0.529 114 A N 1.085 123.918 122.820 0.022 0.000 1.984 114 A HA 0.550 4.870 4.320 -0.000 0.000 0.203 114 A C 0.803 178.409 177.584 0.036 0.000 1.292 114 A CA 0.125 52.178 52.037 0.027 0.000 0.782 114 A CB -0.179 18.838 19.000 0.028 0.000 0.924 114 A HN 0.347 nan 8.150 nan 0.000 0.475 115 V N 1.837 121.774 119.914 0.040 0.000 2.614 115 V HA 0.136 4.256 4.120 -0.000 0.000 0.291 115 V C 0.176 176.310 176.094 0.067 0.000 1.049 115 V CA -0.004 62.331 62.300 0.059 0.000 1.038 115 V CB 1.031 32.887 31.823 0.056 0.000 0.980 115 V HN 0.416 nan 8.190 nan 0.000 0.481 116 L N 5.923 127.198 121.223 0.086 0.000 2.423 116 L HA 0.095 4.435 4.340 -0.000 0.000 0.249 116 L C 1.407 178.328 176.870 0.084 0.000 1.276 116 L CA -0.233 54.642 54.840 0.057 0.000 1.199 116 L CB 0.211 42.285 42.059 0.024 0.000 1.407 116 L HN 0.790 nan 8.230 nan 0.000 0.410 117 V N -1.773 118.198 119.914 0.095 0.000 2.594 117 V HA -0.206 3.914 4.120 -0.000 0.000 0.253 117 V C 1.909 178.049 176.094 0.076 0.000 1.069 117 V CA 1.262 63.644 62.300 0.137 0.000 1.082 117 V CB -0.466 31.413 31.823 0.092 0.000 0.680 117 V HN 0.568 nan 8.190 nan 0.000 0.469 118 E N 0.878 121.077 120.200 -0.002 0.000 2.209 118 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 118 E C 1.812 178.330 176.600 -0.136 0.000 0.993 118 E CA 1.146 57.519 56.400 -0.046 0.000 0.819 118 E CB -0.507 29.164 29.700 -0.048 0.000 0.745 118 E HN 0.514 nan 8.360 nan 0.000 0.477 119 L N -0.811 120.235 121.223 -0.295 0.000 2.362 119 L HA -0.047 4.293 4.340 -0.000 0.000 0.219 119 L C 0.140 176.506 176.870 -0.840 0.000 1.134 119 L CA 1.211 55.651 54.840 -0.668 0.000 0.807 119 L CB -0.043 41.390 42.059 -1.043 0.000 0.927 119 L HN 0.066 nan 8.230 nan 0.000 0.447 120 F N -0.829 119.121 119.950 -0.000 0.000 2.622 120 F HA 0.382 4.909 4.527 -0.000 0.000 0.338 120 F C -2.231 173.568 175.800 -0.001 0.000 1.334 120 F CA -2.398 55.602 58.000 -0.000 0.000 1.179 120 F CB 0.093 39.093 39.000 -0.001 0.000 1.471 120 F HN -0.176 nan 8.300 nan 0.000 0.576 121 P HA 0.155 nan 4.420 nan 0.000 0.272 121 P C 0.309 177.654 177.300 0.075 0.000 1.223 121 P CA -0.018 63.122 63.100 0.067 0.000 0.784 121 P CB 0.613 32.331 31.700 0.029 0.000 0.923 122 R N -2.272 118.260 120.500 0.053 0.000 3.989 122 R HA -0.116 4.224 4.340 -0.000 0.000 0.377 122 R C 0.333 176.656 176.300 0.039 0.000 1.158 122 R CA 1.455 57.578 56.100 0.038 0.000 1.035 122 R CB -3.201 27.118 30.300 0.033 0.000 1.557 122 R HN 0.749 nan 8.270 nan 0.000 0.551 123 T N -3.103 111.485 114.554 0.056 0.000 2.950 123 T HA 0.860 5.210 4.350 -0.000 0.000 0.288 123 T C -0.092 174.618 174.700 0.016 0.000 1.035 123 T CA -0.227 61.896 62.100 0.037 0.000 1.028 123 T CB 2.873 71.773 68.868 0.053 0.000 1.109 123 T HN 0.333 nan 8.240 nan 0.000 0.514 124 A N 1.568 124.381 122.820 -0.011 0.000 2.342 124 A HA 0.770 5.089 4.320 -0.000 0.000 0.323 124 A C -0.522 177.030 177.584 -0.054 0.000 1.125 124 A CA -1.022 51.001 52.037 -0.024 0.000 0.785 124 A CB 0.514 19.502 19.000 -0.019 0.000 1.221 124 A HN 0.883 nan 8.150 nan 0.000 0.463 125 I N 2.453 122.983 120.570 -0.068 0.000 2.355 125 I HA 0.252 4.422 4.170 -0.000 0.000 0.288 125 I C -1.007 175.036 176.117 -0.123 0.000 0.999 125 I CA -0.569 60.669 61.300 -0.103 0.000 1.163 125 I CB 1.705 39.635 38.000 -0.117 0.000 1.316 125 I HN 0.503 nan 8.210 nan 0.000 0.454 126 D N 6.460 126.768 120.400 -0.153 0.000 2.232 126 D HA 0.377 5.017 4.640 -0.000 0.000 0.242 126 D C -0.525 175.495 176.300 -0.466 0.000 1.093 126 D CA -0.085 53.707 54.000 -0.346 0.000 0.845 126 D CB 2.354 42.939 40.800 -0.359 0.000 1.124 126 D HN 0.043 nan 8.370 nan 0.000 0.467 127 V N 3.605 123.186 119.914 -0.555 0.000 2.349 127 V HA 0.379 4.499 4.120 -0.000 0.000 0.284 127 V C -0.543 175.325 176.094 -0.378 0.000 1.014 127 V CA -0.786 61.289 62.300 -0.375 0.000 0.826 127 V CB 0.359 32.087 31.823 -0.159 0.000 1.009 127 V HN 0.339 nan 8.190 nan 0.000 0.431 128 F N 1.931 121.946 119.950 0.109 0.000 2.427 128 F HA 0.625 5.152 4.527 -0.000 0.000 0.346 128 F C 0.724 176.569 175.800 0.075 0.000 1.120 128 F CA -0.522 57.537 58.000 0.097 0.000 1.033 128 F CB 2.090 41.165 39.000 0.125 0.000 1.126 128 F HN 0.290 nan 8.300 nan 0.000 0.462 129 T N 3.125 117.827 114.554 0.247 0.000 2.829 129 T HA 0.383 4.733 4.350 -0.000 0.000 0.280 129 T C -0.822 173.924 174.700 0.078 0.000 0.999 129 T CA -0.715 61.470 62.100 0.141 0.000 0.983 129 T CB 1.203 70.154 68.868 0.138 0.000 0.968 129 T HN 0.394 nan 8.240 nan 0.000 0.446 130 E N 2.661 122.888 120.200 0.044 0.000 2.241 130 E HA 0.350 4.700 4.350 -0.000 0.000 0.263 130 E C -0.965 175.606 176.600 -0.048 0.000 0.882 130 E CA -0.695 55.700 56.400 -0.008 0.000 0.769 130 E CB 2.247 31.976 29.700 0.049 0.000 1.185 130 E HN 0.412 nan 8.360 nan 0.000 0.415 131 I N 3.588 124.063 120.570 -0.158 0.000 2.396 131 I HA 0.035 4.205 4.170 -0.000 0.000 0.289 131 I C 1.408 177.479 176.117 -0.076 0.000 1.056 131 I CA 0.330 61.563 61.300 -0.112 0.000 1.365 131 I CB 0.528 38.427 38.000 -0.169 0.000 1.407 131 I HN 0.507 nan 8.210 nan 0.000 0.509 132 L N 5.023 126.257 121.223 0.018 0.000 2.298 132 L HA 0.227 4.567 4.340 -0.000 0.000 0.209 132 L C 0.339 177.281 176.870 0.120 0.000 1.084 132 L CA 0.362 55.261 54.840 0.098 0.000 0.816 132 L CB -0.211 41.935 42.059 0.145 0.000 0.967 132 L HN 0.556 nan 8.230 nan 0.000 0.460 133 Q N -0.158 119.688 119.800 0.077 0.000 2.271 133 Q HA 0.622 4.962 4.340 -0.000 0.000 0.268 133 Q C -1.160 174.869 176.000 0.048 0.000 1.021 133 Q CA -0.363 55.484 55.803 0.073 0.000 0.802 133 Q CB 2.868 31.656 28.738 0.083 0.000 1.282 133 Q HN 0.160 nan 8.270 nan 0.000 0.431 134 A N 1.691 124.531 122.820 0.034 0.000 2.276 134 A HA 0.524 4.844 4.320 -0.000 0.000 0.316 134 A C -0.588 177.020 177.584 0.040 0.000 1.229 134 A CA -0.224 51.832 52.037 0.032 0.000 0.851 134 A CB 0.556 19.564 19.000 0.012 0.000 1.165 134 A HN 0.695 nan 8.150 nan 0.000 0.513 135 D N 1.177 121.605 120.400 0.046 0.000 2.992 135 D HA 0.476 5.116 4.640 -0.000 0.000 0.372 135 D C 0.018 176.344 176.300 0.043 0.000 1.374 135 D CA 1.001 55.028 54.000 0.046 0.000 0.769 135 D CB 0.134 40.966 40.800 0.053 0.000 1.215 135 D HN 1.433 nan 8.370 nan 0.000 0.473 136 A N -0.815 122.025 122.820 0.034 0.000 2.435 136 A HA 0.335 4.655 4.320 -0.000 0.000 0.686 136 A C 1.336 178.937 177.584 0.028 0.000 0.138 136 A CA 0.678 52.730 52.037 0.025 0.000 0.024 136 A CB -1.285 17.727 19.000 0.020 0.000 3.974 136 A HN 1.407 nan 8.150 nan 0.000 0.548 137 G N 0.129 108.936 108.800 0.011 0.000 2.143 137 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.248 137 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.248 137 G C 1.516 176.422 174.900 0.010 0.000 0.991 137 G CA 1.641 46.740 45.100 -0.002 0.000 0.689 137 G HN 2.548 nan 8.290 nan 0.000 0.522 138 S N 0.492 116.221 115.700 0.048 0.000 2.383 138 S HA -0.149 4.321 4.470 -0.000 0.000 0.227 138 S C 2.257 176.944 174.600 0.144 0.000 1.026 138 S CA 1.447 59.711 58.200 0.106 0.000 0.981 138 S CB -0.362 62.930 63.200 0.154 0.000 0.818 138 S HN 1.020 nan 8.310 nan 0.000 0.472 139 R N 1.547 122.073 120.500 0.043 0.000 2.127 139 R HA 0.009 4.348 4.340 -0.000 0.000 0.238 139 R C 2.054 178.310 176.300 -0.073 0.000 1.134 139 R CA 1.504 57.538 56.100 -0.110 0.000 0.975 139 R CB -0.773 29.365 30.300 -0.270 0.000 0.865 139 R HN 0.422 nan 8.270 nan 0.000 0.447 140 L N 0.811 121.988 121.223 -0.078 0.000 2.068 140 L HA -0.043 4.297 4.340 -0.000 0.000 0.204 140 L C 2.572 179.328 176.870 -0.191 0.000 1.076 140 L CA 0.488 55.255 54.840 -0.122 0.000 0.753 140 L CB -0.241 41.747 42.059 -0.118 0.000 0.910 140 L HN -0.021 nan 8.230 nan 0.000 0.439 141 V N -0.680 119.132 119.914 -0.170 0.000 2.332 141 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 141 V C 2.743 178.733 176.094 -0.174 0.000 1.055 141 V CA 2.080 64.219 62.300 -0.268 0.000 1.038 141 V CB -0.597 31.201 31.823 -0.041 0.000 0.651 141 V HN 0.530 nan 8.190 nan 0.000 0.450 142 S N 0.040 115.736 115.700 -0.006 0.000 2.353 142 S HA -0.219 4.251 4.470 -0.000 0.000 0.222 142 S C 2.005 176.613 174.600 0.014 0.000 1.035 142 S CA 2.061 60.308 58.200 0.077 0.000 1.025 142 S CB -0.417 62.955 63.200 0.287 0.000 0.902 142 S HN 0.420 nan 8.310 nan 0.000 0.440 143 L N 1.390 122.595 121.223 -0.031 0.000 2.042 143 L HA 0.007 4.346 4.340 -0.000 0.000 0.210 143 L C 2.429 179.245 176.870 -0.090 0.000 1.076 143 L CA 2.099 56.908 54.840 -0.052 0.000 0.749 143 L CB -0.717 41.301 42.059 -0.069 0.000 0.893 143 L HN 0.430 nan 8.230 nan 0.000 0.432 144 M N -1.174 118.300 119.600 -0.209 0.000 2.099 144 M HA -0.156 4.323 4.480 -0.000 0.000 0.262 144 M C 2.325 178.564 176.300 -0.102 0.000 1.067 144 M CA 1.709 56.855 55.300 -0.256 0.000 1.124 144 M CB -0.619 31.564 32.600 -0.694 0.000 1.353 144 M HN 0.440 nan 8.290 nan 0.000 0.410 145 A N 0.644 123.412 122.820 -0.085 0.000 1.917 145 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 145 A C 2.373 179.993 177.584 0.059 0.000 1.182 145 A CA 2.175 54.270 52.037 0.097 0.000 0.633 145 A CB -1.028 18.045 19.000 0.122 0.000 0.819 145 A HN 0.518 nan 8.150 nan 0.000 0.448 146 A N -0.754 122.081 122.820 0.025 0.000 1.865 146 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 146 A C 2.514 180.103 177.584 0.008 0.000 1.191 146 A CA 2.404 54.449 52.037 0.013 0.000 0.623 146 A CB -1.197 17.810 19.000 0.011 0.000 0.826 146 A HN 0.676 nan 8.150 nan 0.000 0.444 147 S N -0.597 115.108 115.700 0.009 0.000 2.374 147 S HA -0.152 4.318 4.470 -0.000 0.000 0.227 147 S C 1.925 176.546 174.600 0.035 0.000 1.037 147 S CA 1.742 59.955 58.200 0.021 0.000 1.024 147 S CB -0.493 62.722 63.200 0.025 0.000 0.861 147 S HN 0.455 nan 8.310 nan 0.000 0.456 148 L N 0.845 122.101 121.223 0.055 0.000 2.109 148 L HA 0.078 4.418 4.340 -0.000 0.000 0.207 148 L C 2.927 179.817 176.870 0.033 0.000 1.086 148 L CA 0.991 55.869 54.840 0.063 0.000 0.760 148 L CB -0.612 41.514 42.059 0.113 0.000 0.910 148 L HN 0.404 nan 8.230 nan 0.000 0.437 149 A N 0.114 122.947 122.820 0.023 0.000 1.972 149 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 149 A C 2.244 179.806 177.584 -0.037 0.000 1.169 149 A CA 1.448 53.477 52.037 -0.013 0.000 0.635 149 A CB -0.657 18.327 19.000 -0.026 0.000 0.810 149 A HN 0.358 nan 8.150 nan 0.000 0.446 150 L N -0.924 120.282 121.223 -0.027 0.000 2.056 150 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 150 L C 3.069 179.929 176.870 -0.016 0.000 1.078 150 L CA 1.055 55.875 54.840 -0.033 0.000 0.749 150 L CB -0.466 41.582 42.059 -0.018 0.000 0.901 150 L HN 0.416 nan 8.230 nan 0.000 0.433 151 A N -0.334 122.487 122.820 0.002 0.000 1.930 151 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 151 A C 1.967 179.551 177.584 -0.000 0.000 1.175 151 A CA 2.025 54.068 52.037 0.010 0.000 0.627 151 A CB -0.605 18.406 19.000 0.019 0.000 0.815 151 A HN 0.420 nan 8.150 nan 0.000 0.443 152 D N -0.260 120.135 120.400 -0.008 0.000 2.178 152 D HA 0.020 4.660 4.640 -0.000 0.000 0.201 152 D C 1.756 178.039 176.300 -0.029 0.000 0.980 152 D CA 1.264 55.255 54.000 -0.015 0.000 0.842 152 D CB -0.117 40.673 40.800 -0.016 0.000 0.948 152 D HN 0.348 nan 8.370 nan 0.000 0.472 153 A N -0.820 121.973 122.820 -0.044 0.000 2.208 153 A HA 0.422 4.742 4.320 -0.000 0.000 0.209 153 A C 1.791 179.351 177.584 -0.041 0.000 1.161 153 A CA 0.887 52.888 52.037 -0.061 0.000 0.782 153 A CB -0.507 18.434 19.000 -0.098 0.000 0.816 153 A HN 0.393 nan 8.150 nan 0.000 0.477 154 G N -0.598 108.192 108.800 -0.016 0.000 2.176 154 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.252 154 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.252 154 G C 0.050 174.967 174.900 0.028 0.000 1.024 154 G CA 0.321 45.426 45.100 0.009 0.000 0.755 154 G HN 0.482 nan 8.290 nan 0.000 0.507 155 I N 1.731 122.308 120.570 0.012 0.000 2.396 155 I HA 0.227 4.397 4.170 -0.000 0.000 0.289 155 I C -1.657 174.519 176.117 0.098 0.000 1.056 155 I CA -2.095 59.232 61.300 0.045 0.000 1.365 155 I CB 1.035 39.017 38.000 -0.029 0.000 1.407 155 I HN -0.105 nan 8.210 nan 0.000 0.509 156 P HA 0.183 nan 4.420 nan 0.000 0.267 156 P C -0.791 176.569 177.300 0.100 0.000 1.209 156 P CA 0.299 63.471 63.100 0.119 0.000 0.763 156 P CB 0.495 32.268 31.700 0.122 0.000 0.816 157 M N 1.979 121.620 119.600 0.068 0.000 2.593 157 M HA 0.380 4.860 4.480 -0.000 0.000 0.290 157 M C 1.310 177.639 176.300 0.048 0.000 1.244 157 M CA -0.786 54.549 55.300 0.058 0.000 0.857 157 M CB 2.690 35.323 32.600 0.055 0.000 1.738 157 M HN 0.157 nan 8.290 nan 0.000 0.461 158 R N 0.267 120.791 120.500 0.041 0.000 2.096 158 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 158 R C -0.059 176.269 176.300 0.045 0.000 1.127 158 R CA 1.224 57.344 56.100 0.034 0.000 0.968 158 R CB 0.022 30.336 30.300 0.024 0.000 0.861 158 R HN 0.583 nan 8.270 nan 0.000 0.440 159 D N -2.407 118.028 120.400 0.057 0.000 2.710 159 D HA 0.211 4.851 4.640 -0.000 0.000 0.276 159 D C -1.178 175.187 176.300 0.108 0.000 1.267 159 D CA -0.588 53.466 54.000 0.090 0.000 0.772 159 D CB 0.802 41.638 40.800 0.061 0.000 1.299 159 D HN -0.180 nan 8.370 nan 0.000 0.421 160 L N 0.821 122.157 121.223 0.188 0.000 2.472 160 L HA 0.437 4.777 4.340 -0.000 0.000 0.260 160 L C 0.313 177.274 176.870 0.152 0.000 1.209 160 L CA -0.480 54.470 54.840 0.184 0.000 0.817 160 L CB 0.400 42.602 42.059 0.238 0.000 1.106 160 L HN 0.335 nan 8.230 nan 0.000 0.479 161 I N 1.150 121.782 120.570 0.103 0.000 2.378 161 I HA 0.509 4.679 4.170 -0.000 0.000 0.291 161 I C -0.131 176.020 176.117 0.057 0.000 0.992 161 I CA -0.258 61.072 61.300 0.050 0.000 1.154 161 I CB 1.767 39.775 38.000 0.012 0.000 1.315 161 I HN 0.598 nan 8.210 nan 0.000 0.448 162 A N 4.508 127.352 122.820 0.039 0.000 2.386 162 A HA 0.955 5.275 4.320 -0.000 0.000 0.311 162 A C -0.366 177.207 177.584 -0.020 0.000 1.068 162 A CA -0.535 51.523 52.037 0.034 0.000 0.743 162 A CB 1.725 20.796 19.000 0.118 0.000 1.258 162 A HN 0.820 nan 8.150 nan 0.000 0.429 163 G N -0.405 108.367 108.800 -0.048 0.000 2.690 163 G HA2 0.750 4.710 3.960 -0.000 0.000 0.293 163 G HA3 0.750 4.710 3.960 -0.000 0.000 0.293 163 G C -1.167 173.702 174.900 -0.051 0.000 1.399 163 G CA -0.010 45.056 45.100 -0.056 0.000 0.890 163 G HN 1.829 nan 8.290 nan 0.000 0.485 164 V N -1.906 117.981 119.914 -0.045 0.000 3.012 164 V HA 0.884 5.004 4.120 -0.000 0.000 0.307 164 V C 0.134 176.194 176.094 -0.057 0.000 1.166 164 V CA -1.096 61.183 62.300 -0.034 0.000 0.974 164 V CB 1.339 33.159 31.823 -0.005 0.000 1.040 164 V HN 1.711 nan 8.190 nan 0.000 0.428 165 A N 2.266 125.058 122.820 -0.048 0.000 2.302 165 A HA 0.722 5.042 4.320 -0.000 0.000 0.295 165 A C -0.202 177.361 177.584 -0.036 0.000 1.235 165 A CA -0.337 51.664 52.037 -0.060 0.000 0.876 165 A CB 0.772 19.743 19.000 -0.047 0.000 1.133 165 A HN 1.496 nan 8.150 nan 0.000 0.533 166 V N 2.947 122.831 119.914 -0.049 0.000 2.716 166 V HA 0.900 5.020 4.120 -0.000 0.000 0.304 166 V C 0.605 176.690 176.094 -0.016 0.000 1.053 166 V CA 0.774 63.063 62.300 -0.019 0.000 0.984 166 V CB 1.809 33.627 31.823 -0.008 0.000 1.021 166 V HN 1.361 nan 8.190 nan 0.000 0.467 167 G N 3.759 112.564 108.800 0.008 0.000 2.619 167 G HA2 0.501 4.461 3.960 -0.000 0.000 0.305 167 G HA3 0.501 4.461 3.960 -0.000 0.000 0.305 167 G C -1.771 173.148 174.900 0.032 0.000 1.330 167 G CA -0.747 44.363 45.100 0.017 0.000 0.789 167 G HN 0.746 nan 8.290 nan 0.000 0.487 168 K N -0.298 120.125 120.400 0.038 0.000 2.463 168 K HA 0.677 4.997 4.320 -0.000 0.000 0.255 168 K C 0.482 177.111 176.600 0.049 0.000 0.942 168 K CA -0.261 56.052 56.287 0.044 0.000 0.814 168 K CB 1.794 34.323 32.500 0.048 0.000 1.122 168 K HN 0.591 nan 8.250 nan 0.000 0.425 169 A N 3.182 126.030 122.820 0.048 0.000 2.383 169 A HA 0.170 4.490 4.320 -0.000 0.000 0.225 169 A C -0.043 177.572 177.584 0.052 0.000 1.946 169 A CA 0.485 52.554 52.037 0.055 0.000 0.739 169 A CB -0.032 18.997 19.000 0.049 0.000 1.405 169 A HN 0.714 nan 8.150 nan 0.000 0.548 170 D N -0.668 119.756 120.400 0.039 0.000 2.930 170 D HA 0.434 5.074 4.640 -0.000 0.000 0.304 170 D C 0.681 176.999 176.300 0.029 0.000 1.298 170 D CA 0.804 54.824 54.000 0.032 0.000 0.949 170 D CB 0.135 40.947 40.800 0.021 0.000 1.013 170 D HN 0.745 nan 8.370 nan 0.000 0.510 171 G N -0.258 108.562 108.800 0.034 0.000 2.184 171 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.264 171 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.264 171 G C 0.374 175.293 174.900 0.032 0.000 0.975 171 G CA 0.179 45.299 45.100 0.032 0.000 0.642 171 G HN 0.385 nan 8.290 nan 0.000 0.536 172 V N 1.715 121.648 119.914 0.032 0.000 2.398 172 V HA 0.534 4.654 4.120 -0.000 0.000 0.286 172 V C 0.850 176.964 176.094 0.034 0.000 1.026 172 V CA -0.804 61.514 62.300 0.030 0.000 0.868 172 V CB 1.684 33.523 31.823 0.026 0.000 0.982 172 V HN 0.303 nan 8.190 nan 0.000 0.443 173 I N 6.610 127.200 120.570 0.033 0.000 2.452 173 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 173 I C 0.107 176.242 176.117 0.031 0.000 1.079 173 I CA 0.462 61.783 61.300 0.034 0.000 1.387 173 I CB 0.348 38.369 38.000 0.035 0.000 1.404 173 I HN 0.595 nan 8.210 nan 0.000 0.522 174 I N 4.615 125.204 120.570 0.031 0.000 2.892 174 I HA 0.641 4.811 4.170 -0.000 0.000 0.306 174 I C -1.263 174.871 176.117 0.028 0.000 1.078 174 I CA -1.201 60.117 61.300 0.031 0.000 1.032 174 I CB 2.120 40.140 38.000 0.034 0.000 1.229 174 I HN 0.321 nan 8.210 nan 0.000 0.435 175 L N 3.670 124.911 121.223 0.031 0.000 2.313 175 L HA 0.577 4.917 4.340 -0.000 0.000 0.283 175 L C -0.866 176.026 176.870 0.036 0.000 1.013 175 L CA 0.336 55.195 54.840 0.031 0.000 0.816 175 L CB 1.103 43.183 42.059 0.035 0.000 1.236 175 L HN 0.835 nan 8.230 nan 0.000 0.419 176 D N 3.762 124.180 120.400 0.029 0.000 4.161 176 D HA -0.165 4.475 4.640 -0.000 0.000 0.246 176 D C -1.364 174.960 176.300 0.039 0.000 1.064 176 D CA 0.696 54.717 54.000 0.036 0.000 1.187 176 D CB -0.374 40.459 40.800 0.056 0.000 0.871 176 D HN 0.538 nan 8.370 nan 0.000 0.413 177 L N 2.634 123.874 121.223 0.030 0.000 2.395 177 L HA 0.365 4.705 4.340 -0.000 0.000 0.269 177 L C 1.567 178.462 176.870 0.041 0.000 1.133 177 L CA -0.675 54.186 54.840 0.034 0.000 0.812 177 L CB 0.626 42.700 42.059 0.025 0.000 1.125 177 L HN 0.346 nan 8.230 nan 0.000 0.452 178 N N 0.852 119.582 118.700 0.050 0.000 2.326 178 N HA -0.062 4.678 4.740 -0.000 0.000 0.239 178 N C 0.932 176.473 175.510 0.052 0.000 1.301 178 N CA -0.223 52.860 53.050 0.056 0.000 0.909 178 N CB 0.941 39.469 38.487 0.068 0.000 1.156 178 N HN 0.626 nan 8.380 nan 0.000 0.462 179 E N -0.023 120.208 120.200 0.052 0.000 2.077 179 E HA -0.200 4.149 4.350 -0.000 0.000 0.193 179 E C 1.117 177.757 176.600 0.066 0.000 0.989 179 E CA 1.326 57.752 56.400 0.042 0.000 0.800 179 E CB 0.099 29.823 29.700 0.041 0.000 0.746 179 E HN 0.601 nan 8.360 nan 0.000 0.452 180 T N 0.794 115.417 114.554 0.116 0.000 2.684 180 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 180 T C 1.605 176.450 174.700 0.242 0.000 1.036 180 T CA 1.694 63.926 62.100 0.221 0.000 1.148 180 T CB -0.273 68.707 68.868 0.187 0.000 0.863 180 T HN 0.271 nan 8.240 nan 0.000 0.436 181 E N 0.536 120.823 120.200 0.145 0.000 2.106 181 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 181 E C 2.160 178.811 176.600 0.086 0.000 0.984 181 E CA 0.883 57.356 56.400 0.122 0.000 0.806 181 E CB -0.087 29.662 29.700 0.081 0.000 0.750 181 E HN 0.337 nan 8.360 nan 0.000 0.458 182 D N 0.641 121.066 120.400 0.043 0.000 2.078 182 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 182 D C 1.989 178.254 176.300 -0.059 0.000 0.990 182 D CA 1.169 55.165 54.000 -0.006 0.000 0.827 182 D CB -0.081 40.708 40.800 -0.018 0.000 0.975 182 D HN 0.076 nan 8.370 nan 0.000 0.451 183 M N -1.044 118.481 119.600 -0.124 0.000 2.308 183 M HA -0.249 4.231 4.480 -0.000 0.000 0.257 183 M C 2.047 178.111 176.300 -0.394 0.000 1.070 183 M CA 2.080 57.157 55.300 -0.372 0.000 1.080 183 M CB -0.580 31.669 32.600 -0.586 0.000 1.274 183 M HN 0.221 nan 8.290 nan 0.000 0.434 184 W N -0.616 120.687 121.300 0.006 0.000 3.177 184 W HA 0.299 4.958 4.660 -0.000 0.000 0.309 184 W C 1.242 177.764 176.519 0.006 0.000 1.224 184 W CA -0.313 57.035 57.345 0.006 0.000 1.718 184 W CB -0.333 29.131 29.460 0.007 0.000 1.078 184 W HN 0.152 nan 8.180 nan 0.000 0.618 185 G N 0.725 109.630 108.800 0.174 0.000 2.634 185 G HA2 0.096 4.056 3.960 -0.000 0.000 0.255 185 G HA3 0.096 4.056 3.960 -0.000 0.000 0.255 185 G C 0.293 175.239 174.900 0.078 0.000 1.205 185 G CA -0.245 44.924 45.100 0.114 0.000 0.884 185 G HN 0.104 nan 8.290 nan 0.000 0.549 186 E N -0.395 119.844 120.200 0.065 0.000 2.230 186 E HA 0.328 4.678 4.350 -0.000 0.000 0.192 186 E C 1.052 177.672 176.600 0.032 0.000 0.987 186 E CA 1.082 57.511 56.400 0.048 0.000 0.841 186 E CB 0.374 30.103 29.700 0.048 0.000 0.783 186 E HN 0.591 nan 8.360 nan 0.000 0.481 187 A N 0.284 123.123 122.820 0.031 0.000 2.572 187 A HA 0.593 4.913 4.320 -0.000 0.000 0.295 187 A C -1.737 175.853 177.584 0.010 0.000 1.072 187 A CA -0.724 51.326 52.037 0.021 0.000 0.691 187 A CB 1.661 20.682 19.000 0.035 0.000 1.291 187 A HN -0.044 nan 8.150 nan 0.000 0.404 188 D N 1.125 121.520 120.400 -0.008 0.000 2.616 188 D HA 0.430 5.070 4.640 -0.000 0.000 0.238 188 D C -1.229 175.038 176.300 -0.055 0.000 1.354 188 D CA 0.041 54.025 54.000 -0.028 0.000 0.970 188 D CB 1.090 41.870 40.800 -0.033 0.000 1.369 188 D HN 0.496 nan 8.370 nan 0.000 0.585 189 M N 5.633 125.184 119.600 -0.081 0.000 1.998 189 M HA 0.374 4.854 4.480 -0.000 0.000 0.289 189 M C -2.744 173.417 176.300 -0.232 0.000 0.886 189 M CA -1.773 53.430 55.300 -0.162 0.000 0.853 189 M CB 1.818 34.333 32.600 -0.142 0.000 1.462 189 M HN 0.038 nan 8.290 nan 0.000 0.375 190 P HA 0.250 nan 4.420 nan 0.000 0.271 190 P C -1.109 175.990 177.300 -0.335 0.000 1.226 190 P CA 0.312 63.283 63.100 -0.214 0.000 0.765 190 P CB 0.600 32.205 31.700 -0.159 0.000 0.835 191 I N 2.429 122.838 120.570 -0.269 0.000 2.533 191 I HA 0.629 4.799 4.170 -0.000 0.000 0.290 191 I C -0.234 175.834 176.117 -0.082 0.000 1.056 191 I CA -0.897 60.251 61.300 -0.253 0.000 1.057 191 I CB 2.321 40.184 38.000 -0.228 0.000 1.240 191 I HN 0.287 nan 8.210 nan 0.000 0.423 192 A N 7.699 130.507 122.820 -0.021 0.000 2.393 192 A HA 0.970 5.289 4.320 -0.000 0.000 0.306 192 A C -0.702 176.903 177.584 0.035 0.000 1.050 192 A CA -0.598 51.437 52.037 -0.005 0.000 0.724 192 A CB 1.611 20.593 19.000 -0.029 0.000 1.248 192 A HN 0.707 nan 8.150 nan 0.000 0.424 193 M N 1.569 121.172 119.600 0.006 0.000 2.691 193 M HA 0.526 5.006 4.480 -0.000 0.000 0.293 193 M C -0.808 175.459 176.300 -0.056 0.000 1.259 193 M CA -0.492 54.802 55.300 -0.009 0.000 0.827 193 M CB 2.077 34.659 32.600 -0.030 0.000 1.753 193 M HN 0.586 nan 8.290 nan 0.000 0.465 194 M N 1.854 121.414 119.600 -0.066 0.000 2.365 194 M HA 0.247 4.727 4.480 -0.000 0.000 0.350 194 M C -1.982 174.190 176.300 -0.213 0.000 1.274 194 M CA -1.581 53.655 55.300 -0.106 0.000 1.252 194 M CB 0.493 33.068 32.600 -0.041 0.000 1.297 194 M HN 0.270 nan 8.290 nan 0.000 0.438 195 P HA -0.089 nan 4.420 nan 0.000 0.216 195 P C 1.154 178.208 177.300 -0.410 0.000 1.150 195 P CA 1.250 64.029 63.100 -0.536 0.000 0.837 195 P CB 0.292 31.355 31.700 -1.061 0.000 0.786 196 S N -0.895 114.568 115.700 -0.394 0.000 2.402 196 S HA -0.021 4.449 4.470 -0.000 0.000 0.229 196 S C 1.580 176.132 174.600 -0.079 0.000 1.021 196 S CA 0.971 59.093 58.200 -0.130 0.000 0.974 196 S CB -0.821 62.390 63.200 0.019 0.000 0.800 196 S HN 0.133 nan 8.310 nan 0.000 0.484 197 L N 0.874 122.047 121.223 -0.084 0.000 2.567 197 L HA 0.224 4.564 4.340 -0.000 0.000 0.225 197 L C -0.008 176.830 176.870 -0.053 0.000 1.119 197 L CA -0.011 54.800 54.840 -0.049 0.000 0.871 197 L CB -0.632 41.409 42.059 -0.031 0.000 1.036 197 L HN 0.275 nan 8.230 nan 0.000 0.459 198 N N 0.579 119.230 118.700 -0.082 0.000 2.716 198 N HA -0.190 4.550 4.740 -0.000 0.000 0.250 198 N C -0.420 175.071 175.510 -0.032 0.000 1.033 198 N CA 0.226 53.234 53.050 -0.070 0.000 0.727 198 N CB -0.536 37.911 38.487 -0.067 0.000 0.950 198 N HN 0.324 nan 8.380 nan 0.000 0.541 199 Q N 0.575 120.360 119.800 -0.025 0.000 2.333 199 Q HA 0.381 4.721 4.340 -0.000 0.000 0.265 199 Q C -0.318 175.701 176.000 0.032 0.000 0.989 199 Q CA -0.534 55.272 55.803 0.006 0.000 0.842 199 Q CB 2.122 30.860 28.738 -0.001 0.000 1.262 199 Q HN 0.079 nan 8.270 nan 0.000 0.451 200 V N 2.512 122.473 119.914 0.078 0.000 2.530 200 V HA 0.112 4.232 4.120 -0.000 0.000 0.282 200 V C 1.116 177.266 176.094 0.093 0.000 1.048 200 V CA 0.375 62.753 62.300 0.131 0.000 0.997 200 V CB 1.289 33.255 31.823 0.238 0.000 0.987 200 V HN 0.850 nan 8.190 nan 0.000 0.477 201 T N 4.182 118.786 114.554 0.083 0.000 3.056 201 T HA 0.311 4.661 4.350 -0.000 0.000 0.241 201 T C 0.148 174.881 174.700 0.055 0.000 1.006 201 T CA 0.290 62.420 62.100 0.051 0.000 1.115 201 T CB 0.129 69.013 68.868 0.025 0.000 0.939 201 T HN 0.397 nan 8.240 nan 0.000 0.462 202 L N 1.040 122.303 121.223 0.066 0.000 2.385 202 L HA 0.693 5.033 4.340 -0.000 0.000 0.273 202 L C -2.028 174.910 176.870 0.112 0.000 0.990 202 L CA -1.034 53.838 54.840 0.054 0.000 0.821 202 L CB 2.123 44.174 42.059 -0.013 0.000 1.279 202 L HN 0.162 nan 8.230 nan 0.000 0.412 203 F N 3.954 123.884 119.950 -0.034 0.000 2.730 203 F HA 0.476 5.003 4.527 -0.000 0.000 0.335 203 F C -0.913 174.856 175.800 -0.051 0.000 1.212 203 F CA -0.132 57.842 58.000 -0.042 0.000 1.016 203 F CB 1.508 40.479 39.000 -0.048 0.000 1.290 203 F HN 0.482 nan 8.300 nan 0.000 0.495 204 Q N 4.701 124.427 119.800 -0.123 0.000 2.421 204 Q HA 0.694 5.034 4.340 -0.000 0.000 0.280 204 Q C -2.026 173.911 176.000 -0.106 0.000 1.085 204 Q CA -1.312 54.471 55.803 -0.033 0.000 0.807 204 Q CB 3.544 32.245 28.738 -0.063 0.000 1.405 204 Q HN 0.607 nan 8.270 nan 0.000 0.419 205 L N 2.068 123.284 121.223 -0.012 0.000 2.439 205 L HA 0.506 4.846 4.340 -0.000 0.000 0.270 205 L C -1.874 174.984 176.870 -0.019 0.000 0.972 205 L CA -0.188 54.641 54.840 -0.019 0.000 0.836 205 L CB 1.728 43.812 42.059 0.042 0.000 1.255 205 L HN 0.748 nan 8.230 nan 0.000 0.404 206 N N 3.722 122.403 118.700 -0.031 0.000 2.362 206 N HA 0.944 5.684 4.740 -0.000 0.000 0.298 206 N C 0.113 175.612 175.510 -0.018 0.000 1.048 206 N CA 0.026 53.060 53.050 -0.027 0.000 0.858 206 N CB 2.176 40.640 38.487 -0.037 0.000 1.218 206 N HN 1.029 nan 8.380 nan 0.000 0.488 207 G N 0.030 108.821 108.800 -0.014 0.000 2.358 207 G HA2 0.127 4.087 3.960 -0.000 0.000 0.198 207 G HA3 0.127 4.087 3.960 -0.000 0.000 0.198 207 G C -1.266 173.635 174.900 0.002 0.000 1.220 207 G CA -0.321 44.776 45.100 -0.004 0.000 1.187 207 G HN 0.916 nan 8.290 nan 0.000 0.544 208 S N -0.444 115.264 115.700 0.014 0.000 2.572 208 S HA 0.796 5.266 4.470 -0.000 0.000 0.274 208 S C -0.588 174.032 174.600 0.033 0.000 1.150 208 S CA -0.277 57.933 58.200 0.016 0.000 0.944 208 S CB 0.943 64.152 63.200 0.014 0.000 1.071 208 S HN 0.745 nan 8.310 nan 0.000 0.479 209 M N 2.584 122.205 119.600 0.036 0.000 2.465 209 M HA 0.306 4.785 4.480 -0.000 0.000 0.284 209 M C -0.367 175.967 176.300 0.057 0.000 1.212 209 M CA -0.688 54.651 55.300 0.065 0.000 0.910 209 M CB 2.518 35.188 32.600 0.117 0.000 1.725 209 M HN 0.744 nan 8.290 nan 0.000 0.477 210 T N -1.669 112.927 114.554 0.071 0.000 2.868 210 T HA 0.341 4.691 4.350 -0.000 0.000 0.292 210 T C -2.222 172.548 174.700 0.117 0.000 1.028 210 T CA -1.369 60.772 62.100 0.067 0.000 1.059 210 T CB 0.680 69.584 68.868 0.060 0.000 0.991 210 T HN 0.344 nan 8.240 nan 0.000 0.531 211 P HA -0.105 nan 4.420 nan 0.000 0.216 211 P C 1.034 178.486 177.300 0.253 0.000 1.150 211 P CA 1.044 64.252 63.100 0.180 0.000 0.843 211 P CB 0.030 31.793 31.700 0.105 0.000 0.787 212 D N -0.614 119.878 120.400 0.153 0.000 2.097 212 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 212 D C 1.930 178.302 176.300 0.121 0.000 0.989 212 D CA 1.130 55.202 54.000 0.120 0.000 0.827 212 D CB -0.521 40.326 40.800 0.078 0.000 0.966 212 D HN 0.295 nan 8.370 nan 0.000 0.456 213 E N -0.317 119.958 120.200 0.125 0.000 2.085 213 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 213 E C 1.937 178.629 176.600 0.153 0.000 0.994 213 E CA 0.511 56.980 56.400 0.115 0.000 0.801 213 E CB -0.231 29.532 29.700 0.105 0.000 0.743 213 E HN 0.256 nan 8.360 nan 0.000 0.453 214 F N 1.819 121.806 119.950 0.062 0.000 2.069 214 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 214 F C 2.238 178.122 175.800 0.140 0.000 1.113 214 F CA 1.681 59.727 58.000 0.076 0.000 1.214 214 F CB -0.109 38.920 39.000 0.049 0.000 0.978 214 F HN -0.226 nan 8.300 nan 0.000 0.474 215 R N -0.084 120.353 120.500 -0.105 0.000 2.075 215 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 215 R C 2.383 178.659 176.300 -0.039 0.000 1.126 215 R CA 1.876 57.894 56.100 -0.137 0.000 0.963 215 R CB -0.394 29.923 30.300 0.028 0.000 0.858 215 R HN 0.477 nan 8.270 nan 0.000 0.435 216 Q N -0.420 119.382 119.800 0.004 0.000 2.061 216 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 216 Q C 2.184 178.194 176.000 0.017 0.000 0.984 216 Q CA 1.773 57.584 55.803 0.012 0.000 0.846 216 Q CB -0.187 28.567 28.738 0.027 0.000 0.902 216 Q HN 0.371 nan 8.270 nan 0.000 0.421 217 A N 0.599 123.435 122.820 0.026 0.000 1.902 217 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 217 A C 1.880 179.512 177.584 0.079 0.000 1.181 217 A CA 1.130 53.190 52.037 0.039 0.000 0.623 217 A CB -0.747 18.279 19.000 0.043 0.000 0.818 217 A HN 0.413 nan 8.150 nan 0.000 0.443 218 F N 1.508 121.349 119.950 -0.182 0.000 2.095 218 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 218 F C 1.769 177.506 175.800 -0.106 0.000 1.104 218 F CA 1.729 59.623 58.000 -0.176 0.000 1.232 218 F CB -0.720 38.064 39.000 -0.359 0.000 0.987 218 F HN 0.276 nan 8.300 nan 0.000 0.475 219 D N 0.129 120.504 120.400 -0.042 0.000 2.123 219 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 219 D C 2.333 178.595 176.300 -0.063 0.000 0.992 219 D CA 1.159 55.086 54.000 -0.122 0.000 0.833 219 D CB -0.647 40.102 40.800 -0.085 0.000 0.954 219 D HN 0.288 nan 8.370 nan 0.000 0.455 220 L N 0.652 121.867 121.223 -0.012 0.000 2.141 220 L HA -0.018 4.322 4.340 -0.000 0.000 0.209 220 L C 2.090 178.964 176.870 0.007 0.000 1.094 220 L CA 1.387 56.228 54.840 0.000 0.000 0.763 220 L CB -0.622 41.446 42.059 0.014 0.000 0.908 220 L HN -0.038 nan 8.230 nan 0.000 0.437 221 A N -1.286 121.550 122.820 0.027 0.000 1.933 221 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 221 A C 2.245 179.833 177.584 0.007 0.000 1.175 221 A CA 1.849 53.906 52.037 0.033 0.000 0.628 221 A CB -0.995 18.057 19.000 0.087 0.000 0.814 221 A HN 0.273 nan 8.150 nan 0.000 0.444 222 V N 0.555 120.450 119.914 -0.031 0.000 2.295 222 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 222 V C 2.441 178.506 176.094 -0.049 0.000 1.049 222 V CA 2.369 64.626 62.300 -0.072 0.000 1.024 222 V CB -0.726 31.002 31.823 -0.158 0.000 0.648 222 V HN 0.566 nan 8.190 nan 0.000 0.447 223 K N 0.370 120.747 120.400 -0.037 0.000 2.057 223 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 223 K C 2.301 178.898 176.600 -0.005 0.000 1.049 223 K CA 1.508 57.784 56.287 -0.019 0.000 0.931 223 K CB -0.680 31.814 32.500 -0.011 0.000 0.714 223 K HN 0.549 nan 8.250 nan 0.000 0.440 224 G N 1.906 110.706 108.800 0.001 0.000 2.421 224 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 224 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 224 G C 1.575 176.475 174.900 0.001 0.000 1.171 224 G CA 0.628 45.733 45.100 0.008 0.000 0.775 224 G HN 0.119 nan 8.290 nan 0.000 0.543 225 I N 1.125 121.695 120.570 -0.001 0.000 2.163 225 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 225 I C 2.514 178.645 176.117 0.023 0.000 1.085 225 I CA 0.986 62.287 61.300 0.002 0.000 1.347 225 I CB -0.181 37.807 38.000 -0.019 0.000 1.044 225 I HN 0.080 nan 8.210 nan 0.000 0.408 226 N N 0.749 119.453 118.700 0.006 0.000 2.149 226 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 226 N C 1.845 177.393 175.510 0.063 0.000 1.019 226 N CA 1.461 54.538 53.050 0.045 0.000 0.857 226 N CB -0.289 38.205 38.487 0.012 0.000 0.997 226 N HN 0.399 nan 8.380 nan 0.000 0.426 227 I N 0.611 121.180 120.570 -0.002 0.000 2.233 227 I HA -0.154 4.016 4.170 -0.000 0.000 0.243 227 I C 1.967 178.002 176.117 -0.137 0.000 1.093 227 I CA 0.656 61.907 61.300 -0.082 0.000 1.380 227 I CB -0.142 37.785 38.000 -0.121 0.000 1.067 227 I HN -0.009 nan 8.210 nan 0.000 0.413 228 I N -0.136 120.388 120.570 -0.077 0.000 2.208 228 I HA -0.356 3.814 4.170 -0.000 0.000 0.245 228 I C 2.616 178.765 176.117 0.054 0.000 1.097 228 I CA 1.573 62.855 61.300 -0.030 0.000 1.363 228 I CB -0.513 37.525 38.000 0.064 0.000 1.051 228 I HN 0.207 nan 8.210 nan 0.000 0.413 229 Y N 2.358 122.633 120.300 -0.042 0.000 2.114 229 Y HA -0.316 4.234 4.550 -0.000 0.000 0.282 229 Y C 2.438 178.318 175.900 -0.034 0.000 1.165 229 Y CA 1.693 59.780 58.100 -0.022 0.000 1.148 229 Y CB -0.551 37.896 38.460 -0.022 0.000 0.972 229 Y HN 0.225 nan 8.280 nan 0.000 0.504 230 N N 0.278 118.925 118.700 -0.088 0.000 2.166 230 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 230 N C 1.963 177.368 175.510 -0.175 0.000 1.019 230 N CA 1.674 54.621 53.050 -0.172 0.000 0.856 230 N CB -0.512 37.924 38.487 -0.085 0.000 0.993 230 N HN 0.420 nan 8.380 nan 0.000 0.426 231 L N 1.312 122.438 121.223 -0.161 0.000 2.056 231 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 231 L C 2.200 178.991 176.870 -0.133 0.000 1.078 231 L CA 1.019 55.762 54.840 -0.161 0.000 0.749 231 L CB -0.355 41.570 42.059 -0.224 0.000 0.901 231 L HN 0.148 nan 8.230 nan 0.000 0.433 232 E N -0.101 120.040 120.200 -0.098 0.000 2.051 232 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 232 E C 2.373 178.898 176.600 -0.125 0.000 0.991 232 E CA 0.888 57.254 56.400 -0.058 0.000 0.799 232 E CB -0.077 29.637 29.700 0.022 0.000 0.748 232 E HN 0.337 nan 8.360 nan 0.000 0.449 233 R N 0.653 121.010 120.500 -0.238 0.000 2.091 233 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 233 R C 2.288 178.508 176.300 -0.133 0.000 1.136 233 R CA 1.357 57.319 56.100 -0.231 0.000 0.959 233 R CB -0.183 29.918 30.300 -0.332 0.000 0.856 233 R HN 0.090 nan 8.270 nan 0.000 0.437 234 E N 0.505 120.633 120.200 -0.119 0.000 2.106 234 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 234 E C 1.694 178.260 176.600 -0.058 0.000 0.984 234 E CA 1.403 57.757 56.400 -0.076 0.000 0.806 234 E CB -0.159 29.501 29.700 -0.067 0.000 0.750 234 E HN 0.298 nan 8.360 nan 0.000 0.458 235 A N 0.235 123.011 122.820 -0.074 0.000 1.978 235 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 235 A C 2.074 179.640 177.584 -0.030 0.000 1.170 235 A CA 1.310 53.310 52.037 -0.061 0.000 0.636 235 A CB -0.607 18.341 19.000 -0.086 0.000 0.810 235 A HN 0.342 nan 8.150 nan 0.000 0.448 236 L N -0.665 120.536 121.223 -0.036 0.000 2.093 236 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 236 L C 2.290 179.151 176.870 -0.015 0.000 1.085 236 L CA 2.027 56.854 54.840 -0.023 0.000 0.755 236 L CB -0.435 41.602 42.059 -0.035 0.000 0.904 236 L HN 0.344 nan 8.230 nan 0.000 0.435 237 K N -1.405 118.983 120.400 -0.019 0.000 2.067 237 K HA 0.010 4.330 4.320 -0.000 0.000 0.203 237 K C 1.940 178.542 176.600 0.004 0.000 1.048 237 K CA 1.338 57.619 56.287 -0.010 0.000 0.954 237 K CB -0.082 32.409 32.500 -0.015 0.000 0.737 237 K HN 0.364 nan 8.250 nan 0.000 0.444 238 S N -0.203 115.503 115.700 0.010 0.000 2.524 238 S HA 0.185 4.655 4.470 -0.000 0.000 0.215 238 S C 0.546 175.181 174.600 0.059 0.000 0.986 238 S CA -0.020 58.199 58.200 0.033 0.000 0.911 238 S CB 0.363 63.588 63.200 0.043 0.000 0.805 238 S HN 0.103 nan 8.310 nan 0.000 0.501 239 K N -1.060 119.369 120.400 0.047 0.000 3.529 239 K HA -0.202 4.118 4.320 -0.000 0.000 0.313 239 K C -0.658 176.024 176.600 0.137 0.000 1.316 239 K CA 1.645 57.972 56.287 0.067 0.000 0.988 239 K CB -1.948 30.588 32.500 0.060 0.000 1.252 239 K HN 0.746 nan 8.250 nan 0.000 0.438 240 Y N -1.179 119.103 120.300 -0.029 0.000 2.399 240 Y HA 0.525 5.074 4.550 -0.000 0.000 0.327 240 Y C -1.507 174.371 175.900 -0.037 0.000 1.111 240 Y CA -0.954 57.126 58.100 -0.034 0.000 1.047 240 Y CB 1.765 40.211 38.460 -0.024 0.000 1.259 240 Y HN -0.232 nan 8.280 nan 0.000 0.434 241 V N 5.927 125.518 119.914 -0.538 0.000 2.668 241 V HA 0.416 4.536 4.120 -0.000 0.000 0.304 241 V C -1.056 174.762 176.094 -0.461 0.000 1.071 241 V CA -0.795 61.296 62.300 -0.348 0.000 0.894 241 V CB 2.066 33.761 31.823 -0.214 0.000 1.008 241 V HN 0.768 nan 8.190 nan 0.000 0.425 242 E N 3.574 123.635 120.200 -0.230 0.000 2.199 242 E HA 0.595 4.945 4.350 -0.000 0.000 0.269 242 E C -1.676 174.953 176.600 0.049 0.000 0.899 242 E CA -0.600 55.730 56.400 -0.117 0.000 0.772 242 E CB 2.812 32.490 29.700 -0.037 0.000 1.155 242 E HN 0.523 nan 8.360 nan 0.000 0.408 243 F N 1.941 121.825 119.950 -0.110 0.000 2.671 243 F HA 0.413 4.940 4.527 -0.000 0.000 0.332 243 F C -0.327 175.448 175.800 -0.043 0.000 1.189 243 F CA -0.589 57.370 58.000 -0.067 0.000 0.988 243 F CB 0.468 39.425 39.000 -0.071 0.000 1.258 243 F HN 0.373 nan 8.300 nan 0.000 0.471 244 K N 4.361 124.434 120.400 -0.545 0.000 2.295 244 K HA 0.294 4.614 4.320 -0.000 0.000 0.270 244 K C 0.077 176.211 176.600 -0.777 0.000 1.011 244 K CA -0.309 55.695 56.287 -0.472 0.000 0.953 244 K CB 0.066 32.386 32.500 -0.301 0.000 0.956 244 K HN 0.801 nan 8.250 nan 0.000 0.477 245 E N 1.287 121.270 120.200 -0.361 0.000 2.502 245 E HA 0.121 4.471 4.350 -0.000 0.000 0.261 245 E C 0.095 176.553 176.600 -0.236 0.000 0.974 245 E CA 0.671 56.946 56.400 -0.209 0.000 0.936 245 E CB 0.188 29.853 29.700 -0.058 0.000 0.926 245 E HN 0.737 nan 8.360 nan 0.000 0.459 246 E N 0.474 120.631 120.200 -0.071 0.000 2.429 246 E HA 0.444 4.794 4.350 -0.000 0.000 0.280 246 E C -0.589 176.076 176.600 0.107 0.000 1.068 246 E CA -1.147 55.255 56.400 0.004 0.000 0.837 246 E CB 0.525 30.200 29.700 -0.041 0.000 1.357 246 E HN 0.420 nan 8.360 nan 0.000 0.455 247 G N 0.676 109.520 108.800 0.072 0.000 2.491 247 G HA2 0.348 4.308 3.960 -0.000 0.000 0.242 247 G HA3 0.348 4.308 3.960 -0.000 0.000 0.242 247 G C 0.168 175.120 174.900 0.087 0.000 1.266 247 G CA -0.408 44.734 45.100 0.070 0.000 0.844 247 G HN 0.284 nan 8.290 nan 0.000 0.571 248 V N 0.000 119.955 119.914 0.069 0.000 2.409 248 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 248 V CA 0.000 62.334 62.300 0.057 0.000 1.235 248 V CB 0.000 31.846 31.823 0.039 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556