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 2p10_1_E DATA FIRST_RESID 9 DATA SEQUENCE RPTRSELVDR FQKKIRAGEP IIGGGAGTGL SAKSEEAGDI DLIVIYNSGR DATA SEQUENCE YRXAGRGSLA GLLAYGNANQ IVVDXAREVL PVVRHTPVLA GVNGTDPFXV DATA SEQUENCE XSTFLRELKE IGFAGVQNFP TVGLIDGLFR QNLEETGXSY AQEVEXIAEA DATA SEQUENCE HKLDLLTTPY VFSPEDAVAX AKAGADILVC HXGLTTXXXX XXRSGKSXDD DATA SEQUENCE CVSLINECIE AARTIRDDII ILSHGGPIAN PEDARFILDS CQGCHGFYGA DATA SEQUENCE SSXERLPAEE AIRSQTLAFK AIRRQ 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.284 176.300 -0.026 0.000 0.893 9 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 9 R CB 0.000 30.286 30.300 -0.024 0.000 0.687 10 P HA 0.334 nan 4.420 nan 0.000 0.269 10 P C 0.520 177.794 177.300 -0.043 0.000 1.209 10 P CA 0.157 63.232 63.100 -0.042 0.000 0.776 10 P CB 1.119 32.787 31.700 -0.054 0.000 0.876 11 T N -1.469 113.056 114.554 -0.049 0.000 2.816 11 T HA 0.204 4.554 4.350 -0.001 0.000 0.282 11 T C 1.262 175.929 174.700 -0.054 0.000 0.993 11 T CA -0.661 61.413 62.100 -0.045 0.000 0.994 11 T CB 1.108 69.951 68.868 -0.042 0.000 1.025 11 T HN 0.420 nan 8.240 nan 0.000 0.529 12 R N 0.368 120.845 120.500 -0.038 0.000 2.094 12 R HA -0.130 4.210 4.340 -0.001 0.000 0.239 12 R C 2.558 178.829 176.300 -0.048 0.000 1.137 12 R CA 1.989 58.072 56.100 -0.028 0.000 0.943 12 R CB -0.885 29.413 30.300 -0.003 0.000 0.850 12 R HN 0.727 nan 8.270 nan 0.000 0.433 13 S N 0.420 116.095 115.700 -0.041 0.000 2.374 13 S HA -0.178 4.291 4.470 -0.001 0.000 0.227 13 S C 1.623 176.174 174.600 -0.081 0.000 1.037 13 S CA 1.743 59.916 58.200 -0.044 0.000 1.024 13 S CB -0.144 63.036 63.200 -0.033 0.000 0.861 13 S HN 0.453 nan 8.310 nan 0.000 0.456 14 E N 0.548 120.692 120.200 -0.094 0.000 2.077 14 E HA -0.086 4.263 4.350 -0.001 0.000 0.193 14 E C 2.119 178.588 176.600 -0.218 0.000 0.989 14 E CA 0.920 57.247 56.400 -0.122 0.000 0.800 14 E CB -0.225 29.418 29.700 -0.096 0.000 0.746 14 E HN 0.419 nan 8.360 nan 0.000 0.452 15 L N 0.547 121.608 121.223 -0.271 0.000 2.017 15 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 15 L C 2.490 178.863 176.870 -0.829 0.000 1.073 15 L CA 0.842 55.343 54.840 -0.564 0.000 0.745 15 L CB -0.449 41.370 42.059 -0.400 0.000 0.894 15 L HN 0.073 nan 8.230 nan 0.000 0.432 16 V N -0.170 119.529 119.914 -0.359 0.000 2.407 16 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 16 V C 2.045 178.064 176.094 -0.124 0.000 1.055 16 V CA 1.811 64.025 62.300 -0.143 0.000 1.049 16 V CB -0.538 31.287 31.823 0.003 0.000 0.662 16 V HN 0.434 nan 8.190 nan 0.000 0.455 17 D N -0.303 120.009 120.400 -0.148 0.000 2.117 17 D HA -0.142 4.497 4.640 -0.001 0.000 0.198 17 D C 2.263 178.495 176.300 -0.113 0.000 0.982 17 D CA 1.090 55.032 54.000 -0.095 0.000 0.828 17 D CB -0.330 40.422 40.800 -0.081 0.000 0.967 17 D HN 0.303 nan 8.370 nan 0.000 0.464 18 R N -0.178 120.187 120.500 -0.224 0.000 2.096 18 R HA -0.175 4.165 4.340 -0.001 0.000 0.240 18 R C 2.071 178.350 176.300 -0.036 0.000 1.139 18 R CA 1.317 57.303 56.100 -0.190 0.000 0.952 18 R CB -0.255 29.846 30.300 -0.332 0.000 0.854 18 R HN 0.106 nan 8.270 nan 0.000 0.436 19 F N 0.464 120.411 119.950 -0.006 0.000 2.113 19 F HA -0.141 4.386 4.527 -0.001 0.000 0.297 19 F C 2.890 178.675 175.800 -0.024 0.000 1.103 19 F CA 0.885 58.879 58.000 -0.009 0.000 1.248 19 F CB -1.279 37.720 39.000 -0.002 0.000 0.999 19 F HN -0.040 nan 8.300 nan 0.000 0.475 20 Q N -0.052 119.842 119.800 0.157 0.000 2.291 20 Q HA -0.175 4.164 4.340 -0.001 0.000 0.206 20 Q C 2.297 178.308 176.000 0.018 0.000 0.976 20 Q CA 1.341 57.182 55.803 0.063 0.000 0.875 20 Q CB -0.491 28.273 28.738 0.044 0.000 0.927 20 Q HN 0.538 nan 8.270 nan 0.000 0.450 21 K N 0.508 120.922 120.400 0.023 0.000 2.001 21 K HA -0.126 4.194 4.320 -0.001 0.000 0.208 21 K C 2.149 178.754 176.600 0.008 0.000 1.048 21 K CA 1.406 57.696 56.287 0.006 0.000 0.932 21 K CB -0.036 32.464 32.500 -0.000 0.000 0.715 21 K HN 0.194 nan 8.250 nan 0.000 0.437 22 K N 0.494 120.916 120.400 0.037 0.000 2.063 22 K HA -0.133 4.187 4.320 -0.001 0.000 0.208 22 K C 2.125 178.715 176.600 -0.017 0.000 1.048 22 K CA 1.710 58.015 56.287 0.030 0.000 0.928 22 K CB -0.215 32.330 32.500 0.076 0.000 0.713 22 K HN 0.207 nan 8.250 nan 0.000 0.442 23 I N 0.942 121.483 120.570 -0.048 0.000 2.264 23 I HA -0.294 3.875 4.170 -0.001 0.000 0.248 23 I C 2.372 178.378 176.117 -0.185 0.000 1.111 23 I CA 1.303 62.491 61.300 -0.187 0.000 1.382 23 I CB -0.232 37.598 38.000 -0.283 0.000 1.060 23 I HN 0.163 nan 8.210 nan 0.000 0.418 24 R N 0.664 121.103 120.500 -0.102 0.000 2.148 24 R HA -0.020 4.319 4.340 -0.001 0.000 0.223 24 R C 2.084 178.357 176.300 -0.044 0.000 1.088 24 R CA 1.176 57.235 56.100 -0.068 0.000 0.985 24 R CB -0.276 30.000 30.300 -0.039 0.000 0.880 24 R HN 0.307 nan 8.270 nan 0.000 0.451 25 A N 0.354 123.154 122.820 -0.033 0.000 2.252 25 A HA 0.191 4.511 4.320 -0.001 0.000 0.207 25 A C 1.329 178.903 177.584 -0.017 0.000 1.194 25 A CA 0.730 52.757 52.037 -0.018 0.000 0.809 25 A CB -0.236 18.760 19.000 -0.007 0.000 0.814 25 A HN 0.447 nan 8.150 nan 0.000 0.482 26 G N -0.690 108.091 108.800 -0.032 0.000 2.143 26 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.248 26 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.248 26 G C -0.023 174.875 174.900 -0.002 0.000 0.991 26 G CA 0.488 45.579 45.100 -0.016 0.000 0.689 26 G HN 0.772 nan 8.290 nan 0.000 0.522 27 E N 1.191 121.387 120.200 -0.008 0.000 2.216 27 E HA 0.537 4.886 4.350 -0.001 0.000 0.279 27 E C -2.140 174.470 176.600 0.016 0.000 0.997 27 E CA -2.267 54.139 56.400 0.011 0.000 0.817 27 E CB 1.864 31.574 29.700 0.016 0.000 1.096 27 E HN 0.184 nan 8.360 nan 0.000 0.393 28 P HA 0.197 nan 4.420 nan 0.000 0.282 28 P C -0.627 176.690 177.300 0.029 0.000 1.249 28 P CA -0.447 62.682 63.100 0.049 0.000 0.806 28 P CB 0.856 32.593 31.700 0.062 0.000 0.984 29 I N 3.769 124.343 120.570 0.006 0.000 2.312 29 I HA 0.251 4.421 4.170 -0.001 0.000 0.291 29 I C 0.429 176.517 176.117 -0.048 0.000 1.031 29 I CA -0.555 60.700 61.300 -0.076 0.000 1.293 29 I CB 0.111 37.988 38.000 -0.205 0.000 1.403 29 I HN 0.190 nan 8.210 nan 0.000 0.484 30 I N 5.747 126.296 120.570 -0.035 0.000 2.362 30 I HA 0.458 4.627 4.170 -0.001 0.000 0.289 30 I C 0.661 176.739 176.117 -0.066 0.000 0.994 30 I CA -0.333 60.973 61.300 0.011 0.000 1.158 30 I CB 1.373 39.423 38.000 0.085 0.000 1.315 30 I HN 0.525 nan 8.210 nan 0.000 0.451 31 G N 3.634 112.362 108.800 -0.120 0.000 2.400 31 G HA2 0.731 4.690 3.960 -0.001 0.000 0.333 31 G HA3 0.731 4.690 3.960 -0.001 0.000 0.333 31 G C -0.468 174.351 174.900 -0.135 0.000 1.143 31 G CA -0.632 44.379 45.100 -0.148 0.000 0.914 31 G HN 0.771 nan 8.290 nan 0.000 0.480 32 G N -0.850 107.886 108.800 -0.106 0.000 2.571 32 G HA2 0.646 4.606 3.960 -0.001 0.000 0.304 32 G HA3 0.646 4.606 3.960 -0.001 0.000 0.304 32 G C -0.151 174.687 174.900 -0.103 0.000 1.314 32 G CA -0.207 44.846 45.100 -0.080 0.000 0.975 32 G HN 0.859 nan 8.290 nan 0.000 0.485 33 G N -0.658 108.099 108.800 -0.072 0.000 2.372 33 G HA2 0.670 4.629 3.960 -0.001 0.000 0.283 33 G HA3 0.670 4.629 3.960 -0.001 0.000 0.283 33 G C -0.128 174.727 174.900 -0.075 0.000 1.177 33 G CA 0.307 45.345 45.100 -0.103 0.000 0.842 33 G HN 1.200 nan 8.290 nan 0.000 0.503 34 A N 1.425 124.170 122.820 -0.125 0.000 2.319 34 A HA 0.703 5.022 4.320 -0.001 0.000 0.310 34 A C 0.873 178.428 177.584 -0.049 0.000 1.152 34 A CA -0.047 51.952 52.037 -0.063 0.000 0.783 34 A CB 1.748 20.710 19.000 -0.063 0.000 1.184 34 A HN 1.177 nan 8.150 nan 0.000 0.474 35 G N 0.907 109.709 108.800 0.003 0.000 2.921 35 G HA2 0.393 4.352 3.960 -0.001 0.000 0.213 35 G HA3 0.393 4.352 3.960 -0.001 0.000 0.213 35 G C 0.560 175.481 174.900 0.034 0.000 1.143 35 G CA 0.976 46.095 45.100 0.031 0.000 0.764 35 G HN 1.202 nan 8.290 nan 0.000 0.542 36 T N -4.620 109.947 114.554 0.022 0.000 2.864 36 T HA 0.543 4.892 4.350 -0.001 0.000 0.299 36 T C 1.319 176.023 174.700 0.006 0.000 1.166 36 T CA 0.329 62.442 62.100 0.022 0.000 1.007 36 T CB 1.487 70.372 68.868 0.028 0.000 1.219 36 T HN 0.075 nan 8.240 nan 0.000 0.506 37 G N 0.052 108.854 108.800 0.003 0.000 2.422 37 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.218 37 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.218 37 G C 1.308 176.203 174.900 -0.009 0.000 1.146 37 G CA 0.778 45.872 45.100 -0.009 0.000 0.769 37 G HN 0.796 nan 8.290 nan 0.000 0.547 38 L N 0.625 121.849 121.223 0.002 0.000 2.046 38 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 38 L C 2.968 179.841 176.870 0.003 0.000 1.077 38 L CA 1.745 56.588 54.840 0.004 0.000 0.747 38 L CB -0.220 41.847 42.059 0.013 0.000 0.896 38 L HN 0.195 nan 8.230 nan 0.000 0.432 39 S N 0.067 115.771 115.700 0.006 0.000 2.359 39 S HA -0.214 4.256 4.470 -0.001 0.000 0.224 39 S C 2.099 176.694 174.600 -0.008 0.000 1.035 39 S CA 1.287 59.490 58.200 0.005 0.000 1.018 39 S CB -0.550 62.656 63.200 0.009 0.000 0.876 39 S HN 0.684 nan 8.310 nan 0.000 0.448 40 A N 1.442 124.250 122.820 -0.020 0.000 1.883 40 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 40 A C 2.062 179.621 177.584 -0.042 0.000 1.186 40 A CA 1.866 53.880 52.037 -0.038 0.000 0.624 40 A CB -0.531 18.441 19.000 -0.047 0.000 0.822 40 A HN 0.451 nan 8.150 nan 0.000 0.444 41 K N -0.300 120.080 120.400 -0.034 0.000 2.057 41 K HA -0.094 4.225 4.320 -0.001 0.000 0.206 41 K C 2.237 178.824 176.600 -0.022 0.000 1.050 41 K CA 1.513 57.778 56.287 -0.036 0.000 0.935 41 K CB -0.123 32.363 32.500 -0.024 0.000 0.715 41 K HN 0.495 nan 8.250 nan 0.000 0.439 42 S N 0.945 116.641 115.700 -0.008 0.000 2.402 42 S HA -0.108 4.361 4.470 -0.001 0.000 0.229 42 S C 1.579 176.182 174.600 0.006 0.000 1.021 42 S CA 1.096 59.298 58.200 0.004 0.000 0.974 42 S CB -0.131 63.076 63.200 0.012 0.000 0.800 42 S HN 0.369 nan 8.310 nan 0.000 0.484 43 E N 1.160 121.359 120.200 -0.002 0.000 2.047 43 E HA -0.178 4.172 4.350 -0.001 0.000 0.191 43 E C 2.154 178.751 176.600 -0.004 0.000 0.987 43 E CA 1.004 57.404 56.400 0.001 0.000 0.799 43 E CB -0.113 29.582 29.700 -0.008 0.000 0.752 43 E HN 0.586 nan 8.360 nan 0.000 0.449 44 E N 0.739 120.921 120.200 -0.030 0.000 2.085 44 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 44 E C 1.959 178.564 176.600 0.009 0.000 0.994 44 E CA 1.199 57.569 56.400 -0.050 0.000 0.801 44 E CB -0.089 29.519 29.700 -0.153 0.000 0.743 44 E HN 0.237 nan 8.360 nan 0.000 0.453 45 A N 0.284 123.111 122.820 0.012 0.000 2.019 45 A HA -0.053 4.267 4.320 -0.001 0.000 0.219 45 A C 2.163 179.773 177.584 0.044 0.000 1.164 45 A CA 1.406 53.465 52.037 0.038 0.000 0.644 45 A CB -0.619 18.396 19.000 0.027 0.000 0.805 45 A HN 0.393 nan 8.150 nan 0.000 0.449 46 G N -1.653 107.169 108.800 0.037 0.000 3.233 46 G HA2 0.333 4.293 3.960 -0.001 0.000 0.227 46 G HA3 0.333 4.293 3.960 -0.001 0.000 0.227 46 G C 0.007 174.935 174.900 0.047 0.000 1.175 46 G CA 0.636 45.759 45.100 0.039 0.000 0.781 46 G HN 0.336 nan 8.290 nan 0.000 0.542 47 D N -1.111 119.325 120.400 0.060 0.000 2.870 47 D HA -0.179 4.461 4.640 -0.001 0.000 0.228 47 D C 0.558 176.896 176.300 0.063 0.000 1.147 47 D CA 0.291 54.335 54.000 0.074 0.000 0.757 47 D CB -1.456 39.384 40.800 0.067 0.000 1.091 47 D HN 0.408 nan 8.370 nan 0.000 0.429 48 I N 0.632 121.230 120.570 0.047 0.000 2.932 48 I HA -0.119 4.050 4.170 -0.001 0.000 0.295 48 I C 1.539 177.682 176.117 0.044 0.000 1.227 48 I CA 0.838 62.158 61.300 0.033 0.000 1.429 48 I CB 0.583 38.590 38.000 0.011 0.000 1.339 48 I HN 0.003 nan 8.210 nan 0.000 0.589 49 D N 5.668 126.082 120.400 0.023 0.000 2.213 49 D HA 0.077 4.717 4.640 -0.001 0.000 0.205 49 D C -0.185 176.156 176.300 0.069 0.000 0.961 49 D CA 1.118 55.150 54.000 0.054 0.000 0.853 49 D CB 0.115 40.883 40.800 -0.054 0.000 0.967 49 D HN 0.352 nan 8.370 nan 0.000 0.496 50 L N -2.046 119.166 121.223 -0.018 0.000 2.518 50 L HA 0.548 4.887 4.340 -0.001 0.000 0.257 50 L C -1.274 175.567 176.870 -0.049 0.000 0.980 50 L CA -0.973 53.865 54.840 -0.004 0.000 0.837 50 L CB 1.924 43.976 42.059 -0.012 0.000 1.410 50 L HN -0.320 nan 8.230 nan 0.000 0.410 51 I N 1.664 122.208 120.570 -0.044 0.000 2.509 51 I HA 0.742 4.912 4.170 -0.001 0.000 0.293 51 I C -0.860 175.194 176.117 -0.105 0.000 1.020 51 I CA -1.023 60.230 61.300 -0.078 0.000 1.088 51 I CB 2.278 40.239 38.000 -0.065 0.000 1.267 51 I HN 0.424 nan 8.210 nan 0.000 0.430 52 V N 6.426 126.217 119.914 -0.205 0.000 2.604 52 V HA 0.533 4.653 4.120 -0.001 0.000 0.305 52 V C -0.256 175.497 176.094 -0.567 0.000 1.043 52 V CA -0.718 61.379 62.300 -0.338 0.000 0.888 52 V CB 2.051 33.633 31.823 -0.401 0.000 0.995 52 V HN 0.586 nan 8.190 nan 0.000 0.429 53 I N 3.063 123.353 120.570 -0.467 0.000 2.436 53 I HA 0.831 5.000 4.170 -0.001 0.000 0.289 53 I C -1.473 174.402 176.117 -0.403 0.000 1.010 53 I CA -0.492 60.547 61.300 -0.434 0.000 1.098 53 I CB 1.914 39.866 38.000 -0.081 0.000 1.266 53 I HN 0.684 nan 8.210 nan 0.000 0.434 54 Y N 3.729 124.040 120.300 0.018 0.000 2.644 54 Y HA 0.470 5.020 4.550 -0.001 0.000 0.338 54 Y C 0.888 176.802 175.900 0.022 0.000 1.119 54 Y CA -1.539 56.603 58.100 0.070 0.000 1.060 54 Y CB 0.008 38.582 38.460 0.189 0.000 1.294 54 Y HN 0.611 nan 8.280 nan 0.000 0.472 55 N N -0.164 118.662 118.700 0.210 0.000 2.137 55 N HA -0.213 4.527 4.740 -0.001 0.000 0.190 55 N C 1.249 176.601 175.510 -0.262 0.000 1.017 55 N CA 2.111 55.087 53.050 -0.124 0.000 0.859 55 N CB -0.927 37.421 38.487 -0.232 0.000 1.002 55 N HN 0.601 nan 8.380 nan 0.000 0.428 56 S N 0.003 115.757 115.700 0.090 0.000 2.400 56 S HA -0.014 4.456 4.470 -0.001 0.000 0.232 56 S C 1.941 176.631 174.600 0.150 0.000 1.025 56 S CA 1.144 59.428 58.200 0.139 0.000 0.993 56 S CB -0.906 62.409 63.200 0.191 0.000 0.808 56 S HN 0.751 nan 8.310 nan 0.000 0.478 57 G N 1.439 110.361 108.800 0.203 0.000 2.418 57 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.217 57 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.217 57 G C 1.333 176.300 174.900 0.112 0.000 1.158 57 G CA 0.865 46.056 45.100 0.152 0.000 0.771 57 G HN 0.473 nan 8.290 nan 0.000 0.545 58 R N -0.933 119.610 120.500 0.071 0.000 2.070 58 R HA -0.121 4.218 4.340 -0.001 0.000 0.233 58 R C 2.364 178.817 176.300 0.254 0.000 1.137 58 R CA 1.494 57.663 56.100 0.115 0.000 0.945 58 R CB -0.514 29.830 30.300 0.074 0.000 0.845 58 R HN 0.353 nan 8.270 nan 0.000 0.430 59 Y N 0.719 121.098 120.300 0.132 0.000 2.165 59 Y HA -0.119 4.431 4.550 -0.000 0.000 0.286 59 Y C 1.682 177.641 175.900 0.098 0.000 1.155 59 Y CA 0.925 59.094 58.100 0.116 0.000 1.164 59 Y CB -1.094 37.456 38.460 0.151 0.000 0.978 59 Y HN 0.141 nan 8.280 nan 0.000 0.513 63 G N -0.261 108.583 108.800 0.073 0.000 2.132 63 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.234 63 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.234 63 G C 0.053 174.982 174.900 0.049 0.000 0.989 63 G CA 0.425 45.557 45.100 0.054 0.000 0.676 63 G HN 0.630 nan 8.290 nan 0.000 0.522 64 R N 0.032 120.574 120.500 0.070 0.000 2.797 64 R HA 0.726 5.065 4.340 -0.001 0.000 0.251 64 R C 0.878 177.242 176.300 0.105 0.000 1.107 64 R CA -0.305 55.831 56.100 0.060 0.000 1.084 64 R CB -0.044 30.271 30.300 0.024 0.000 1.205 64 R HN 0.473 nan 8.270 nan 0.000 0.515 65 G N -0.160 108.701 108.800 0.103 0.000 2.483 65 G HA2 0.123 4.083 3.960 -0.001 0.000 0.248 65 G HA3 0.123 4.083 3.960 -0.001 0.000 0.248 65 G C 0.528 175.540 174.900 0.188 0.000 1.248 65 G CA -0.398 44.779 45.100 0.127 0.000 0.838 65 G HN 0.463 nan 8.290 nan 0.000 0.566 66 S N 1.223 117.031 115.700 0.180 0.000 2.383 66 S HA -0.121 4.349 4.470 -0.001 0.000 0.229 66 S C 2.267 177.028 174.600 0.268 0.000 1.030 66 S CA 0.755 59.083 58.200 0.213 0.000 1.002 66 S CB -0.216 63.086 63.200 0.170 0.000 0.829 66 S HN 0.480 nan 8.310 nan 0.000 0.467 67 L N 1.102 122.458 121.223 0.222 0.000 2.551 67 L HA 0.003 4.343 4.340 -0.001 0.000 0.228 67 L C 2.548 179.566 176.870 0.246 0.000 1.153 67 L CA 0.449 55.412 54.840 0.206 0.000 0.851 67 L CB -0.707 41.435 42.059 0.139 0.000 0.959 67 L HN 0.312 nan 8.230 nan 0.000 0.451 68 A N 0.684 123.707 122.820 0.338 0.000 1.978 68 A HA -0.147 4.172 4.320 -0.001 0.000 0.220 68 A C 2.323 180.269 177.584 0.604 0.000 1.170 68 A CA 1.624 53.959 52.037 0.496 0.000 0.636 68 A CB -0.946 18.296 19.000 0.403 0.000 0.810 68 A HN 0.440 nan 8.150 nan 0.000 0.448 69 G N -1.292 107.838 108.800 0.550 0.000 2.625 69 G HA2 0.096 4.055 3.960 -0.001 0.000 0.214 69 G HA3 0.096 4.055 3.960 -0.001 0.000 0.214 69 G C 1.094 176.060 174.900 0.111 0.000 1.132 69 G CA 0.775 46.086 45.100 0.351 0.000 0.782 69 G HN 0.387 nan 8.290 nan 0.000 0.538 70 L N -0.494 120.761 121.223 0.052 0.000 2.513 70 L HA 0.429 4.768 4.340 -0.001 0.000 0.222 70 L C 1.305 178.121 176.870 -0.091 0.000 1.096 70 L CA 0.416 55.210 54.840 -0.076 0.000 0.857 70 L CB 0.048 42.067 42.059 -0.067 0.000 1.026 70 L HN 0.090 nan 8.230 nan 0.000 0.469 71 L N -1.862 119.259 121.223 -0.170 0.000 2.492 71 L HA 0.529 4.868 4.340 -0.001 0.000 0.263 71 L C 0.762 177.345 176.870 -0.480 0.000 1.062 71 L CA -0.726 53.883 54.840 -0.385 0.000 0.817 71 L CB 0.588 42.265 42.059 -0.636 0.000 1.441 71 L HN -0.172 nan 8.230 nan 0.000 0.493 72 A N -0.571 121.939 122.820 -0.518 0.000 3.117 72 A HA 0.210 4.530 4.320 -0.001 0.000 0.255 72 A C -0.160 177.379 177.584 -0.075 0.000 1.583 72 A CA -0.058 51.853 52.037 -0.210 0.000 1.234 72 A CB -0.940 18.005 19.000 -0.093 0.000 1.076 72 A HN 0.597 nan 8.150 nan 0.000 0.653 73 Y N -0.679 119.666 120.300 0.074 0.000 2.467 73 Y HA 0.454 5.003 4.550 -0.001 0.000 0.250 73 Y C 1.246 177.213 175.900 0.111 0.000 1.155 73 Y CA -0.590 57.536 58.100 0.044 0.000 1.249 73 Y CB 0.203 38.629 38.460 -0.057 0.000 1.146 73 Y HN 0.504 nan 8.280 nan 0.000 0.524 74 G N -0.006 108.945 108.800 0.253 0.000 2.340 74 G HA2 0.010 3.969 3.960 -0.001 0.000 0.298 74 G HA3 0.010 3.969 3.960 -0.001 0.000 0.298 74 G C -1.797 173.194 174.900 0.153 0.000 1.498 74 G CA -1.189 44.044 45.100 0.221 0.000 0.847 74 G HN -0.047 nan 8.290 nan 0.000 0.594 75 N N 0.889 119.653 118.700 0.107 0.000 2.415 75 N HA 0.357 5.097 4.740 -0.001 0.000 0.246 75 N C 1.555 177.101 175.510 0.060 0.000 1.078 75 N CA 0.428 53.517 53.050 0.065 0.000 0.942 75 N CB 1.531 40.039 38.487 0.035 0.000 1.140 75 N HN 0.755 nan 8.380 nan 0.000 0.501 76 A N 4.953 127.801 122.820 0.047 0.000 1.903 76 A HA -0.249 4.071 4.320 -0.001 0.000 0.219 76 A C 1.854 179.474 177.584 0.060 0.000 1.191 76 A CA 1.548 53.613 52.037 0.046 0.000 0.638 76 A CB -0.315 18.698 19.000 0.021 0.000 0.823 76 A HN 0.750 nan 8.150 nan 0.000 0.451 77 N N -1.133 117.573 118.700 0.009 0.000 2.270 77 N HA -0.116 4.624 4.740 -0.001 0.000 0.181 77 N C 1.876 177.424 175.510 0.063 0.000 1.016 77 N CA 1.494 54.542 53.050 -0.002 0.000 0.870 77 N CB -0.315 37.940 38.487 -0.386 0.000 0.979 77 N HN 0.606 nan 8.380 nan 0.000 0.431 78 Q N 1.016 120.828 119.800 0.021 0.000 2.137 78 Q HA 0.159 4.499 4.340 -0.001 0.000 0.198 78 Q C 1.944 178.006 176.000 0.102 0.000 0.960 78 Q CA 0.837 56.679 55.803 0.064 0.000 0.847 78 Q CB -0.259 28.500 28.738 0.034 0.000 0.915 78 Q HN 0.357 nan 8.270 nan 0.000 0.448 79 I N -0.670 119.957 120.570 0.094 0.000 2.286 79 I HA -0.233 3.937 4.170 -0.001 0.000 0.248 79 I C 2.153 178.338 176.117 0.114 0.000 1.115 79 I CA 0.899 62.257 61.300 0.097 0.000 1.392 79 I CB -0.295 37.748 38.000 0.072 0.000 1.065 79 I HN 0.112 nan 8.210 nan 0.000 0.418 80 V N 0.276 120.271 119.914 0.135 0.000 2.453 80 V HA -0.182 3.937 4.120 -0.001 0.000 0.247 80 V C 2.373 178.595 176.094 0.214 0.000 1.048 80 V CA 1.556 63.944 62.300 0.147 0.000 1.049 80 V CB 0.176 32.063 31.823 0.106 0.000 0.672 80 V HN 0.206 nan 8.190 nan 0.000 0.457 81 V N 0.369 120.422 119.914 0.232 0.000 2.343 81 V HA -0.163 3.956 4.120 -0.001 0.000 0.247 81 V C 1.555 177.756 176.094 0.178 0.000 1.051 81 V CA 1.892 64.340 62.300 0.248 0.000 1.036 81 V CB -0.660 31.313 31.823 0.249 0.000 0.654 81 V HN 0.714 nan 8.190 nan 0.000 0.451 85 R N 1.078 121.579 120.500 0.001 0.000 2.081 85 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 85 R C 1.693 177.983 176.300 -0.016 0.000 1.131 85 R CA 1.841 57.935 56.100 -0.009 0.000 0.960 85 R CB -0.269 30.040 30.300 0.014 0.000 0.856 85 R HN 0.723 nan 8.270 nan 0.000 0.436 86 E N 0.029 120.228 120.200 -0.003 0.000 2.112 86 E HA -0.082 4.268 4.350 -0.001 0.000 0.190 86 E C 1.917 178.503 176.600 -0.022 0.000 0.979 86 E CA 1.042 57.440 56.400 -0.004 0.000 0.814 86 E CB 0.192 29.900 29.700 0.013 0.000 0.762 86 E HN 0.093 nan 8.360 nan 0.000 0.460 87 V N 0.934 120.827 119.914 -0.035 0.000 2.490 87 V HA -0.090 4.030 4.120 -0.001 0.000 0.238 87 V C 2.207 178.245 176.094 -0.093 0.000 1.056 87 V CA 0.582 62.849 62.300 -0.054 0.000 1.075 87 V CB -0.384 31.414 31.823 -0.042 0.000 0.746 87 V HN 0.186 nan 8.190 nan 0.000 0.479 88 L N 0.446 121.582 121.223 -0.145 0.000 2.021 88 L HA -0.193 4.146 4.340 -0.001 0.000 0.215 88 L C 0.007 176.799 176.870 -0.130 0.000 1.074 88 L CA 2.117 56.842 54.840 -0.191 0.000 0.760 88 L CB -1.941 39.943 42.059 -0.292 0.000 0.889 88 L HN 0.378 nan 8.230 nan 0.000 0.433 89 P HA -0.124 nan 4.420 nan 0.000 0.218 89 P C 1.575 178.838 177.300 -0.062 0.000 1.149 89 P CA 1.174 64.231 63.100 -0.072 0.000 0.817 89 P CB -0.052 31.615 31.700 -0.054 0.000 0.785 90 V N -4.655 115.222 119.914 -0.062 0.000 3.623 90 V HA 0.097 4.217 4.120 -0.001 0.000 0.271 90 V C 0.633 176.681 176.094 -0.078 0.000 1.248 90 V CA 0.172 62.439 62.300 -0.056 0.000 1.156 90 V CB -0.836 30.962 31.823 -0.042 0.000 0.870 90 V HN -0.225 nan 8.190 nan 0.000 0.453 91 V N 2.037 121.892 119.914 -0.098 0.000 2.370 91 V HA 0.489 4.608 4.120 -0.001 0.000 0.279 91 V C 1.025 177.034 176.094 -0.141 0.000 1.029 91 V CA -0.399 61.819 62.300 -0.137 0.000 0.870 91 V CB 1.292 33.038 31.823 -0.129 0.000 0.984 91 V HN 0.406 nan 8.190 nan 0.000 0.451 92 R N 2.730 123.108 120.500 -0.203 0.000 2.307 92 R HA 0.213 4.553 4.340 -0.001 0.000 0.200 92 R C 0.555 176.837 176.300 -0.029 0.000 0.893 92 R CA 0.282 56.324 56.100 -0.096 0.000 1.042 92 R CB 0.403 30.706 30.300 0.006 0.000 1.059 92 R HN 0.998 nan 8.270 nan 0.000 0.530 93 H N -1.628 117.433 119.070 -0.014 0.000 3.591 93 H HA 0.285 4.841 4.556 -0.001 0.000 0.232 93 H C -1.103 174.227 175.328 0.003 0.000 1.304 93 H CA -0.400 55.643 56.048 -0.009 0.000 1.112 93 H CB 0.047 29.805 29.762 -0.007 0.000 2.909 93 H HN -0.235 nan 8.280 nan 0.000 0.595 94 T N 3.614 118.136 114.554 -0.054 0.000 2.971 94 T HA 0.326 4.675 4.350 -0.001 0.000 0.304 94 T C -2.912 171.788 174.700 -0.000 0.000 1.038 94 T CA -1.127 60.971 62.100 -0.003 0.000 1.007 94 T CB 2.911 71.745 68.868 -0.056 0.000 1.055 94 T HN 0.130 nan 8.240 nan 0.000 0.451 95 P HA 0.309 nan 4.420 nan 0.000 0.271 95 P C -0.976 176.346 177.300 0.036 0.000 1.216 95 P CA -0.297 62.833 63.100 0.048 0.000 0.771 95 P CB 0.610 32.373 31.700 0.105 0.000 0.864 96 V N 4.397 124.330 119.914 0.031 0.000 2.448 96 V HA 0.277 4.397 4.120 -0.001 0.000 0.295 96 V C 0.233 176.454 176.094 0.211 0.000 1.025 96 V CA -0.659 61.677 62.300 0.060 0.000 0.859 96 V CB 1.364 33.179 31.823 -0.013 0.000 0.988 96 V HN 0.334 nan 8.190 nan 0.000 0.431 97 L N 3.657 124.971 121.223 0.151 0.000 2.344 97 L HA 0.832 5.172 4.340 -0.001 0.000 0.272 97 L C 0.516 177.360 176.870 -0.043 0.000 1.035 97 L CA -0.304 54.593 54.840 0.095 0.000 0.807 97 L CB 1.543 43.590 42.059 -0.020 0.000 1.237 97 L HN 0.756 nan 8.230 nan 0.000 0.442 98 A N 0.884 123.461 122.820 -0.407 0.000 2.274 98 A HA 0.663 4.982 4.320 -0.001 0.000 0.309 98 A C 0.388 177.824 177.584 -0.246 0.000 1.226 98 A CA -0.240 51.378 52.037 -0.699 0.000 0.853 98 A CB 0.321 18.518 19.000 -1.339 0.000 1.146 98 A HN 0.769 nan 8.150 nan 0.000 0.518 99 G N 1.355 110.125 108.800 -0.050 0.000 2.356 99 G HA2 0.468 4.427 3.960 -0.001 0.000 0.273 99 G HA3 0.468 4.427 3.960 -0.001 0.000 0.273 99 G C -0.367 174.640 174.900 0.179 0.000 1.213 99 G CA -0.023 45.238 45.100 0.268 0.000 0.955 99 G HN 0.698 nan 8.290 nan 0.000 0.454 100 V N 3.625 123.631 119.914 0.154 0.000 2.435 100 V HA 0.204 4.323 4.120 -0.001 0.000 0.290 100 V C 0.066 176.236 176.094 0.128 0.000 1.030 100 V CA -1.253 61.147 62.300 0.168 0.000 0.881 100 V CB 1.716 33.621 31.823 0.137 0.000 0.983 100 V HN 0.710 nan 8.190 nan 0.000 0.445 101 N N 3.629 122.384 118.700 0.093 0.000 2.448 101 N HA 0.177 4.917 4.740 -0.001 0.000 0.250 101 N C 1.174 176.677 175.510 -0.011 0.000 1.136 101 N CA 0.445 53.495 53.050 -0.000 0.000 0.953 101 N CB 1.460 39.925 38.487 -0.037 0.000 1.251 101 N HN 0.810 nan 8.380 nan 0.000 0.502 102 G N 1.259 110.047 108.800 -0.020 0.000 2.484 102 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.218 102 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.218 102 G C 1.121 175.984 174.900 -0.062 0.000 1.130 102 G CA 1.148 46.230 45.100 -0.031 0.000 0.784 102 G HN 0.612 nan 8.290 nan 0.000 0.543 103 T N -1.888 112.617 114.554 -0.082 0.000 3.144 103 T HA 0.114 4.463 4.350 -0.001 0.000 0.249 103 T C 0.557 175.183 174.700 -0.124 0.000 1.089 103 T CA -0.133 61.905 62.100 -0.103 0.000 0.989 103 T CB 0.146 68.949 68.868 -0.109 0.000 0.992 103 T HN 0.052 nan 8.240 nan 0.000 0.540 104 D N 3.897 124.229 120.400 -0.113 0.000 2.426 104 D HA 0.057 4.697 4.640 -0.001 0.000 0.261 104 D C -0.913 175.265 176.300 -0.203 0.000 1.245 104 D CA -1.666 52.256 54.000 -0.130 0.000 0.917 104 D CB 1.445 42.177 40.800 -0.114 0.000 1.123 104 D HN 0.188 nan 8.370 nan 0.000 0.508 105 P HA 0.039 nan 4.420 nan 0.000 0.241 105 P C -0.190 176.709 177.300 -0.668 0.000 1.191 105 P CA 0.296 63.052 63.100 -0.573 0.000 0.771 105 P CB 0.131 31.351 31.700 -0.800 0.000 0.929 111 T N 2.434 117.040 114.554 0.086 0.000 2.746 111 T HA 0.112 4.462 4.350 -0.001 0.000 0.267 111 T C 1.294 176.082 174.700 0.147 0.000 1.039 111 T CA 1.774 63.934 62.100 0.099 0.000 1.142 111 T CB -0.575 68.354 68.868 0.102 0.000 0.866 111 T HN 0.385 nan 8.240 nan 0.000 0.444 112 F N 1.732 121.689 119.950 0.012 0.000 2.146 112 F HA 0.089 4.616 4.527 -0.000 0.000 0.298 112 F C 1.867 177.672 175.800 0.008 0.000 1.096 112 F CA 0.705 58.713 58.000 0.012 0.000 1.275 112 F CB -0.637 38.367 39.000 0.006 0.000 1.008 112 F HN 0.055 nan 8.300 nan 0.000 0.480 113 L N -0.200 120.966 121.223 -0.095 0.000 2.046 113 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 113 L C 2.665 179.457 176.870 -0.130 0.000 1.077 113 L CA 1.357 56.087 54.840 -0.182 0.000 0.747 113 L CB -0.627 41.393 42.059 -0.065 0.000 0.896 113 L HN 0.032 nan 8.230 nan 0.000 0.432 114 R N -0.197 120.270 120.500 -0.054 0.000 2.081 114 R HA -0.199 4.140 4.340 -0.001 0.000 0.235 114 R C 2.244 178.525 176.300 -0.033 0.000 1.131 114 R CA 1.459 57.542 56.100 -0.029 0.000 0.960 114 R CB -0.293 30.008 30.300 0.000 0.000 0.856 114 R HN 0.396 nan 8.270 nan 0.000 0.436 115 E N 1.043 121.222 120.200 -0.035 0.000 2.085 115 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 115 E C 1.949 178.524 176.600 -0.042 0.000 0.994 115 E CA 1.036 57.428 56.400 -0.012 0.000 0.801 115 E CB 0.023 29.756 29.700 0.055 0.000 0.743 115 E HN 0.296 nan 8.360 nan 0.000 0.453 116 L N 0.571 121.693 121.223 -0.167 0.000 2.093 116 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 116 L C 2.796 179.726 176.870 0.100 0.000 1.085 116 L CA 1.139 55.939 54.840 -0.067 0.000 0.755 116 L CB -0.363 41.467 42.059 -0.382 0.000 0.904 116 L HN 0.091 nan 8.230 nan 0.000 0.435 117 K N 0.178 120.582 120.400 0.007 0.000 2.026 117 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 117 K C 2.139 178.751 176.600 0.019 0.000 1.048 117 K CA 1.815 58.116 56.287 0.023 0.000 0.929 117 K CB 0.076 32.572 32.500 -0.008 0.000 0.713 117 K HN 0.109 nan 8.250 nan 0.000 0.439 118 E N 0.420 120.625 120.200 0.009 0.000 2.150 118 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 118 E C 1.883 178.480 176.600 -0.005 0.000 0.985 118 E CA 1.143 57.544 56.400 0.002 0.000 0.814 118 E CB -0.312 29.391 29.700 0.005 0.000 0.752 118 E HN 0.420 nan 8.360 nan 0.000 0.466 119 I N -0.743 119.835 120.570 0.013 0.000 2.361 119 I HA -0.050 4.120 4.170 -0.001 0.000 0.251 119 I C 2.120 178.162 176.117 -0.124 0.000 1.133 119 I CA 1.429 62.715 61.300 -0.024 0.000 1.413 119 I CB 0.040 38.069 38.000 0.048 0.000 1.073 119 I HN 0.485 nan 8.210 nan 0.000 0.424 120 G N -0.570 108.166 108.800 -0.108 0.000 2.273 120 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.162 120 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.162 120 G C 0.120 174.910 174.900 -0.184 0.000 1.006 120 G CA -0.766 44.239 45.100 -0.159 0.000 0.704 120 G HN 0.084 nan 8.290 nan 0.000 0.487 121 F N 1.273 121.187 119.950 -0.060 0.000 2.518 121 F HA 0.501 5.028 4.527 -0.001 0.000 0.359 121 F C 1.715 177.483 175.800 -0.053 0.000 1.118 121 F CA 0.622 58.584 58.000 -0.062 0.000 1.287 121 F CB 1.286 40.237 39.000 -0.082 0.000 1.132 121 F HN 0.110 nan 8.300 nan 0.000 0.587 122 A N 2.389 125.301 122.820 0.154 0.000 2.119 122 A HA 0.478 4.798 4.320 -0.001 0.000 0.216 122 A C 1.109 178.739 177.584 0.077 0.000 1.152 122 A CA 1.154 53.240 52.037 0.082 0.000 0.708 122 A CB -0.642 18.396 19.000 0.064 0.000 0.805 122 A HN 0.950 nan 8.150 nan 0.000 0.460 123 G N -2.279 106.575 108.800 0.090 0.000 2.428 123 G HA2 0.524 4.484 3.960 -0.001 0.000 0.304 123 G HA3 0.524 4.484 3.960 -0.001 0.000 0.304 123 G C -1.089 173.797 174.900 -0.023 0.000 1.303 123 G CA 0.156 45.277 45.100 0.035 0.000 0.825 123 G HN 1.241 nan 8.290 nan 0.000 0.484 124 V N -2.949 116.939 119.914 -0.042 0.000 3.159 124 V HA 0.916 5.035 4.120 -0.001 0.000 0.308 124 V C -0.809 175.256 176.094 -0.049 0.000 1.190 124 V CA -0.818 61.433 62.300 -0.082 0.000 1.037 124 V CB 1.590 33.358 31.823 -0.093 0.000 1.060 124 V HN 1.135 nan 8.190 nan 0.000 0.437 125 Q N 1.586 121.371 119.800 -0.026 0.000 2.423 125 Q HA 0.450 4.790 4.340 -0.001 0.000 0.278 125 Q C -1.072 174.984 176.000 0.093 0.000 1.097 125 Q CA -0.784 55.016 55.803 -0.005 0.000 0.809 125 Q CB 2.136 30.846 28.738 -0.046 0.000 1.391 125 Q HN 1.016 nan 8.270 nan 0.000 0.428 126 N N 3.428 122.195 118.700 0.112 0.000 2.466 126 N HA 0.169 4.909 4.740 -0.001 0.000 0.263 126 N C -1.483 174.240 175.510 0.356 0.000 1.178 126 N CA 0.172 53.323 53.050 0.168 0.000 0.983 126 N CB -0.014 38.531 38.487 0.096 0.000 1.331 126 N HN 0.431 nan 8.380 nan 0.000 0.500 127 F N 1.816 121.866 119.950 0.168 0.000 2.604 127 F HA 0.448 4.975 4.527 -0.001 0.000 0.316 127 F C -2.695 173.169 175.800 0.107 0.000 1.136 127 F CA -1.908 56.186 58.000 0.157 0.000 0.989 127 F CB 2.171 41.243 39.000 0.120 0.000 1.258 127 F HN 0.164 nan 8.300 nan 0.000 0.451 128 P HA 0.144 nan 4.420 nan 0.000 0.268 128 P C -0.983 175.997 177.300 -0.533 0.000 1.208 128 P CA 0.071 62.409 63.100 -1.270 0.000 0.777 128 P CB 0.864 32.149 31.700 -0.691 0.000 0.875 129 T N 0.193 114.489 114.554 -0.430 0.000 2.879 129 T HA 0.271 4.621 4.350 -0.001 0.000 0.290 129 T C 0.973 175.592 174.700 -0.134 0.000 0.993 129 T CA -0.701 61.351 62.100 -0.080 0.000 0.975 129 T CB 0.522 69.538 68.868 0.247 0.000 0.981 129 T HN 0.162 nan 8.240 nan 0.000 0.439 130 V N 3.366 123.220 119.914 -0.100 0.000 3.078 130 V HA 0.206 4.326 4.120 -0.001 0.000 0.265 130 V C 2.256 178.193 176.094 -0.261 0.000 1.122 130 V CA 1.912 64.114 62.300 -0.163 0.000 1.141 130 V CB -1.233 30.504 31.823 -0.144 0.000 0.735 130 V HN 0.902 nan 8.190 nan 0.000 0.498 131 G N 0.479 109.091 108.800 -0.313 0.000 2.470 131 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.220 131 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.220 131 G C 1.424 175.495 174.900 -1.382 0.000 1.121 131 G CA 0.959 45.463 45.100 -0.993 0.000 0.766 131 G HN 0.567 nan 8.290 nan 0.000 0.553 132 L N 0.144 120.896 121.223 -0.784 0.000 2.478 132 L HA 0.287 4.627 4.340 -0.001 0.000 0.223 132 L C 0.697 177.397 176.870 -0.283 0.000 1.140 132 L CA -0.053 54.504 54.840 -0.472 0.000 0.842 132 L CB 0.006 41.929 42.059 -0.228 0.000 0.953 132 L HN 0.137 nan 8.230 nan 0.000 0.452 133 I N 0.467 120.874 120.570 -0.271 0.000 2.385 133 I HA 0.155 4.324 4.170 -0.001 0.000 0.294 133 I C -0.322 175.699 176.117 -0.160 0.000 0.988 133 I CA -0.548 60.664 61.300 -0.145 0.000 1.265 133 I CB 1.120 39.030 38.000 -0.150 0.000 1.388 133 I HN 0.061 nan 8.210 nan 0.000 0.480 134 D N 4.030 124.388 120.400 -0.070 0.000 2.758 134 D HA 0.688 5.328 4.640 -0.001 0.000 0.262 134 D C 0.250 176.547 176.300 -0.006 0.000 1.113 134 D CA -0.220 53.740 54.000 -0.067 0.000 1.114 134 D CB 1.055 41.817 40.800 -0.062 0.000 1.363 134 D HN 0.738 nan 8.370 nan 0.000 0.617 135 G N -1.385 107.409 108.800 -0.011 0.000 2.645 135 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.239 135 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.239 135 G C 0.951 175.863 174.900 0.019 0.000 1.331 135 G CA 0.413 45.523 45.100 0.017 0.000 0.890 135 G HN 0.889 nan 8.290 nan 0.000 0.572 136 L N -0.296 120.953 121.223 0.044 0.000 2.201 136 L HA 0.132 4.472 4.340 -0.001 0.000 0.212 136 L C 2.667 179.588 176.870 0.084 0.000 1.105 136 L CA 2.471 57.337 54.840 0.043 0.000 0.775 136 L CB -1.774 40.310 42.059 0.042 0.000 0.913 136 L HN 0.675 nan 8.230 nan 0.000 0.440 137 F N 1.493 121.418 119.950 -0.043 0.000 2.102 137 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 137 F C 2.644 178.410 175.800 -0.056 0.000 1.105 137 F CA 2.088 60.060 58.000 -0.047 0.000 1.239 137 F CB -0.499 38.472 39.000 -0.049 0.000 0.991 137 F HN 0.036 nan 8.300 nan 0.000 0.474 138 R N 0.939 121.308 120.500 -0.219 0.000 2.096 138 R HA -0.231 4.109 4.340 -0.001 0.000 0.240 138 R C 2.407 178.573 176.300 -0.223 0.000 1.139 138 R CA 2.202 58.122 56.100 -0.300 0.000 0.952 138 R CB -1.191 28.998 30.300 -0.186 0.000 0.854 138 R HN 0.582 nan 8.270 nan 0.000 0.436 139 Q N -0.258 119.466 119.800 -0.128 0.000 2.061 139 Q HA -0.185 4.155 4.340 -0.001 0.000 0.204 139 Q C 1.275 177.216 176.000 -0.098 0.000 0.984 139 Q CA 1.981 57.729 55.803 -0.092 0.000 0.846 139 Q CB -0.162 28.546 28.738 -0.050 0.000 0.902 139 Q HN 0.409 nan 8.270 nan 0.000 0.421 140 N N 0.569 119.212 118.700 -0.095 0.000 2.166 140 N HA -0.131 4.609 4.740 -0.001 0.000 0.186 140 N C 1.920 177.350 175.510 -0.133 0.000 1.019 140 N CA 1.002 54.005 53.050 -0.078 0.000 0.856 140 N CB -0.343 38.136 38.487 -0.014 0.000 0.993 140 N HN 0.288 nan 8.380 nan 0.000 0.426 141 L N 1.261 122.333 121.223 -0.251 0.000 2.017 141 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 141 L C 2.199 178.966 176.870 -0.173 0.000 1.073 141 L CA 1.138 55.816 54.840 -0.270 0.000 0.745 141 L CB -0.375 41.419 42.059 -0.441 0.000 0.894 141 L HN 0.125 nan 8.230 nan 0.000 0.432 142 E N 0.319 120.427 120.200 -0.153 0.000 2.110 142 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 142 E C 1.941 178.496 176.600 -0.075 0.000 0.988 142 E CA 1.211 57.552 56.400 -0.099 0.000 0.804 142 E CB -0.098 29.552 29.700 -0.084 0.000 0.745 142 E HN 0.594 nan 8.360 nan 0.000 0.458 143 E N -0.117 120.039 120.200 -0.074 0.000 2.358 143 E HA -0.053 4.297 4.350 -0.001 0.000 0.195 143 E C 1.008 177.576 176.600 -0.053 0.000 1.010 143 E CA 1.035 57.403 56.400 -0.054 0.000 0.856 143 E CB 0.216 29.890 29.700 -0.045 0.000 0.795 143 E HN 0.173 nan 8.360 nan 0.000 0.504 144 T N -2.092 112.422 114.554 -0.066 0.000 3.331 144 T HA 0.511 4.860 4.350 -0.001 0.000 0.282 144 T C 0.510 175.165 174.700 -0.074 0.000 1.010 144 T CA -0.180 61.883 62.100 -0.061 0.000 0.928 144 T CB 0.734 69.570 68.868 -0.054 0.000 1.154 144 T HN 0.206 nan 8.240 nan 0.000 0.516 148 Y N 1.918 122.170 120.300 -0.080 0.000 2.333 148 Y HA 0.065 4.614 4.550 -0.001 0.000 0.290 148 Y C 2.496 178.386 175.900 -0.016 0.000 1.144 148 Y CA 2.352 60.425 58.100 -0.044 0.000 1.228 148 Y CB -0.706 37.730 38.460 -0.039 0.000 0.985 148 Y HN 0.953 nan 8.280 nan 0.000 0.542 149 A N 0.043 122.900 122.820 0.060 0.000 1.948 149 A HA -0.317 4.002 4.320 -0.001 0.000 0.220 149 A C 2.055 179.594 177.584 -0.075 0.000 1.177 149 A CA 2.196 54.231 52.037 -0.004 0.000 0.636 149 A CB -0.680 18.331 19.000 0.017 0.000 0.815 149 A HN 0.664 nan 8.150 nan 0.000 0.449 150 Q N -0.810 118.940 119.800 -0.083 0.000 2.172 150 Q HA -0.130 4.210 4.340 -0.001 0.000 0.200 150 Q C 1.948 177.875 176.000 -0.121 0.000 0.964 150 Q CA 1.425 57.175 55.803 -0.088 0.000 0.855 150 Q CB -0.107 28.583 28.738 -0.079 0.000 0.918 150 Q HN 0.788 nan 8.270 nan 0.000 0.444 151 E N -0.217 119.862 120.200 -0.201 0.000 2.072 151 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 151 E C 2.020 178.469 176.600 -0.252 0.000 0.985 151 E CA 1.260 57.511 56.400 -0.250 0.000 0.801 151 E CB 0.075 29.541 29.700 -0.389 0.000 0.750 151 E HN 0.120 nan 8.360 nan 0.000 0.452 152 V N 1.329 121.056 119.914 -0.313 0.000 2.287 152 V HA -0.210 3.909 4.120 -0.001 0.000 0.248 152 V C 1.470 177.511 176.094 -0.089 0.000 1.053 152 V CA 1.386 63.573 62.300 -0.188 0.000 1.027 152 V CB -0.433 31.318 31.823 -0.121 0.000 0.646 152 V HN 0.264 nan 8.190 nan 0.000 0.447 156 A N 1.407 124.238 122.820 0.019 0.000 1.892 156 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 156 A C 1.987 179.617 177.584 0.078 0.000 1.188 156 A CA 2.384 54.453 52.037 0.053 0.000 0.631 156 A CB -0.611 18.406 19.000 0.028 0.000 0.822 156 A HN 0.584 nan 8.150 nan 0.000 0.447 157 E N -0.421 119.804 120.200 0.042 0.000 2.077 157 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 157 E C 2.339 178.958 176.600 0.031 0.000 0.989 157 E CA 0.867 57.287 56.400 0.032 0.000 0.800 157 E CB -0.310 29.403 29.700 0.021 0.000 0.746 157 E HN 0.632 nan 8.360 nan 0.000 0.452 158 A N 1.183 124.024 122.820 0.035 0.000 1.908 158 A HA -0.263 4.057 4.320 -0.001 0.000 0.218 158 A C 1.963 179.578 177.584 0.052 0.000 1.181 158 A CA 2.051 54.103 52.037 0.026 0.000 0.627 158 A CB -0.784 18.226 19.000 0.017 0.000 0.818 158 A HN 0.306 nan 8.150 nan 0.000 0.445 159 H N 0.095 119.159 119.070 -0.010 0.000 2.290 159 H HA -0.097 4.459 4.556 -0.001 0.000 0.298 159 H C 1.908 177.234 175.328 -0.004 0.000 1.087 159 H CA 2.304 58.349 56.048 -0.005 0.000 1.291 159 H CB -0.231 29.530 29.762 -0.001 0.000 1.369 159 H HN 0.441 nan 8.280 nan 0.000 0.492 160 K N -0.160 120.208 120.400 -0.053 0.000 2.218 160 K HA -0.120 4.199 4.320 -0.001 0.000 0.205 160 K C 1.827 178.367 176.600 -0.099 0.000 1.046 160 K CA 1.358 57.585 56.287 -0.099 0.000 0.933 160 K CB -0.108 32.383 32.500 -0.015 0.000 0.728 160 K HN 0.320 nan 8.250 nan 0.000 0.454 161 L N 0.543 121.727 121.223 -0.066 0.000 2.627 161 L HA -0.024 4.316 4.340 -0.001 0.000 0.233 161 L C 0.002 176.829 176.870 -0.070 0.000 1.144 161 L CA 0.010 54.817 54.840 -0.056 0.000 0.892 161 L CB -0.264 41.776 42.059 -0.032 0.000 1.039 161 L HN 0.266 nan 8.230 nan 0.000 0.442 162 D N 0.428 120.755 120.400 -0.121 0.000 2.751 162 D HA -0.221 4.418 4.640 -0.001 0.000 0.233 162 D C -0.126 176.147 176.300 -0.045 0.000 1.149 162 D CA 0.670 54.602 54.000 -0.113 0.000 0.682 162 D CB -0.910 39.834 40.800 -0.094 0.000 1.068 162 D HN 0.181 nan 8.370 nan 0.000 0.429 163 L N 0.062 121.273 121.223 -0.020 0.000 2.375 163 L HA 0.384 4.723 4.340 -0.001 0.000 0.271 163 L C 0.850 177.748 176.870 0.047 0.000 1.107 163 L CA -1.146 53.700 54.840 0.010 0.000 0.806 163 L CB 0.872 42.932 42.059 0.002 0.000 1.146 163 L HN 0.091 nan 8.230 nan 0.000 0.447 164 L N 2.354 123.609 121.223 0.053 0.000 2.453 164 L HA 0.204 4.543 4.340 -0.001 0.000 0.272 164 L C 0.160 177.067 176.870 0.062 0.000 1.182 164 L CA 0.546 55.433 54.840 0.078 0.000 0.858 164 L CB 0.866 42.982 42.059 0.094 0.000 1.120 164 L HN 0.702 nan 8.230 nan 0.000 0.474 165 T N -0.070 114.524 114.554 0.067 0.000 2.809 165 T HA 0.522 4.872 4.350 -0.001 0.000 0.284 165 T C 0.054 174.754 174.700 -0.000 0.000 0.992 165 T CA -0.135 61.981 62.100 0.027 0.000 0.957 165 T CB 1.143 70.031 68.868 0.033 0.000 0.942 165 T HN 0.694 nan 8.240 nan 0.000 0.439 166 T N 0.383 114.911 114.554 -0.042 0.000 3.514 166 T HA 0.414 4.763 4.350 -0.001 0.000 0.259 166 T C -2.636 171.971 174.700 -0.154 0.000 1.466 166 T CA -1.641 60.403 62.100 -0.094 0.000 1.562 166 T CB 0.118 68.910 68.868 -0.126 0.000 0.924 166 T HN 0.457 nan 8.240 nan 0.000 0.678 167 P HA 0.140 nan 4.420 nan 0.000 0.271 167 P C -0.700 176.591 177.300 -0.016 0.000 1.216 167 P CA -0.324 62.750 63.100 -0.043 0.000 0.776 167 P CB 0.578 32.294 31.700 0.027 0.000 0.881 168 Y N 1.519 121.888 120.300 0.116 0.000 2.442 168 Y HA 0.234 4.784 4.550 -0.001 0.000 0.330 168 Y C 1.072 177.046 175.900 0.123 0.000 1.129 168 Y CA 0.063 58.204 58.100 0.068 0.000 1.365 168 Y CB 0.453 39.026 38.460 0.189 0.000 1.233 168 Y HN 0.161 nan 8.280 nan 0.000 0.529 169 V N 0.764 120.730 119.914 0.086 0.000 2.823 169 V HA 0.529 4.648 4.120 -0.001 0.000 0.312 169 V C -0.801 175.167 176.094 -0.210 0.000 1.072 169 V CA -0.978 61.381 62.300 0.098 0.000 0.937 169 V CB 1.949 33.849 31.823 0.129 0.000 1.013 169 V HN 0.585 nan 8.190 nan 0.000 0.430 170 F N 1.828 121.769 119.950 -0.014 0.000 2.746 170 F HA 0.551 5.078 4.527 -0.000 0.000 0.320 170 F C 0.977 176.745 175.800 -0.052 0.000 1.097 170 F CA 0.428 58.404 58.000 -0.039 0.000 1.195 170 F CB 0.676 39.597 39.000 -0.131 0.000 1.056 170 F HN 0.867 nan 8.300 nan 0.000 0.562 171 S N -2.335 113.415 115.700 0.084 0.000 2.587 171 S HA 0.408 4.878 4.470 -0.001 0.000 0.269 171 S C -2.651 171.969 174.600 0.033 0.000 1.154 171 S CA -1.180 57.046 58.200 0.042 0.000 0.824 171 S CB 1.801 65.008 63.200 0.010 0.000 1.118 171 S HN -0.293 nan 8.310 nan 0.000 0.462 172 P HA -0.048 nan 4.420 nan 0.000 0.216 172 P C 0.994 178.313 177.300 0.031 0.000 1.150 172 P CA 1.447 64.562 63.100 0.026 0.000 0.837 172 P CB -0.009 31.702 31.700 0.018 0.000 0.786 173 E N -0.485 119.730 120.200 0.024 0.000 2.077 173 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 173 E C 1.716 178.351 176.600 0.058 0.000 0.989 173 E CA 1.382 57.800 56.400 0.030 0.000 0.800 173 E CB -0.815 28.892 29.700 0.012 0.000 0.746 173 E HN 0.277 nan 8.360 nan 0.000 0.452 174 D N 0.049 120.481 120.400 0.053 0.000 2.117 174 D HA -0.113 4.527 4.640 -0.001 0.000 0.197 174 D C 1.857 178.254 176.300 0.162 0.000 0.987 174 D CA 1.431 55.513 54.000 0.136 0.000 0.829 174 D CB -0.464 40.358 40.800 0.037 0.000 0.961 174 D HN 0.207 nan 8.370 nan 0.000 0.460 175 A N 0.663 123.542 122.820 0.097 0.000 1.883 175 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 175 A C 2.520 180.142 177.584 0.062 0.000 1.186 175 A CA 1.571 53.652 52.037 0.074 0.000 0.624 175 A CB -0.867 18.160 19.000 0.046 0.000 0.822 175 A HN 0.149 nan 8.150 nan 0.000 0.444 176 V N 0.113 120.060 119.914 0.056 0.000 2.237 176 V HA -0.103 4.017 4.120 -0.001 0.000 0.245 176 V C 2.123 178.246 176.094 0.050 0.000 1.046 176 V CA 1.117 63.442 62.300 0.043 0.000 1.007 176 V CB -1.635 30.211 31.823 0.037 0.000 0.638 176 V HN 0.711 nan 8.190 nan 0.000 0.445 180 K N 1.041 121.431 120.400 -0.017 0.000 2.152 180 K HA -0.029 4.291 4.320 -0.001 0.000 0.206 180 K C 1.919 178.496 176.600 -0.038 0.000 1.048 180 K CA 1.295 57.571 56.287 -0.018 0.000 0.933 180 K CB -0.212 32.290 32.500 0.003 0.000 0.721 180 K HN 0.537 nan 8.250 nan 0.000 0.447 181 A N 0.493 123.285 122.820 -0.047 0.000 2.121 181 A HA 0.053 4.372 4.320 -0.001 0.000 0.218 181 A C 1.430 178.907 177.584 -0.179 0.000 1.154 181 A CA 1.207 53.207 52.037 -0.061 0.000 0.679 181 A CB -0.343 18.633 19.000 -0.040 0.000 0.795 181 A HN 0.438 nan 8.150 nan 0.000 0.458 182 G N -2.174 106.444 108.800 -0.303 0.000 2.141 182 G HA2 0.192 4.152 3.960 -0.001 0.000 0.195 182 G HA3 0.192 4.152 3.960 -0.001 0.000 0.195 182 G C 0.236 174.783 174.900 -0.588 0.000 1.012 182 G CA 0.105 44.747 45.100 -0.762 0.000 0.696 182 G HN 1.528 nan 8.290 nan 0.000 0.508 183 A N 0.183 122.861 122.820 -0.237 0.000 2.524 183 A HA 0.511 4.830 4.320 -0.001 0.000 0.250 183 A C 1.316 178.860 177.584 -0.066 0.000 1.078 183 A CA 0.833 52.806 52.037 -0.106 0.000 0.761 183 A CB 0.307 19.278 19.000 -0.048 0.000 1.012 183 A HN 0.295 nan 8.150 nan 0.000 0.500 184 D N 1.684 122.080 120.400 -0.006 0.000 2.137 184 D HA 0.035 4.675 4.640 -0.001 0.000 0.202 184 D C 0.412 176.739 176.300 0.046 0.000 0.970 184 D CA 1.439 55.467 54.000 0.046 0.000 0.837 184 D CB 0.120 40.982 40.800 0.103 0.000 0.981 184 D HN 0.589 nan 8.370 nan 0.000 0.475 185 I N 0.858 121.440 120.570 0.020 0.000 2.608 185 I HA 0.253 4.422 4.170 -0.001 0.000 0.295 185 I C -0.733 175.368 176.117 -0.028 0.000 1.049 185 I CA -0.681 60.614 61.300 -0.008 0.000 1.063 185 I CB 2.852 40.824 38.000 -0.046 0.000 1.248 185 I HN -0.299 nan 8.210 nan 0.000 0.424 186 L N 6.085 127.295 121.223 -0.021 0.000 2.305 186 L HA 0.492 4.832 4.340 -0.001 0.000 0.284 186 L C -0.711 176.141 176.870 -0.030 0.000 1.013 186 L CA -0.931 53.900 54.840 -0.015 0.000 0.819 186 L CB 1.825 43.890 42.059 0.010 0.000 1.227 186 L HN 0.262 nan 8.230 nan 0.000 0.417 187 V N 2.243 122.128 119.914 -0.049 0.000 2.334 187 V HA 0.125 4.245 4.120 -0.001 0.000 0.267 187 V C 0.217 176.344 176.094 0.054 0.000 1.040 187 V CA -0.548 61.733 62.300 -0.031 0.000 0.866 187 V CB 0.957 32.690 31.823 -0.151 0.000 1.019 187 V HN 0.823 nan 8.190 nan 0.000 0.468 188 C N 6.250 125.568 119.300 0.030 0.000 2.619 188 C HA 0.237 4.696 4.460 -0.001 0.000 0.389 188 C C 0.792 175.790 174.990 0.014 0.000 1.314 188 C CA -0.291 58.731 59.018 0.006 0.000 1.678 188 C CB -1.596 26.154 27.740 0.017 0.000 2.398 188 C HN 0.825 nan 8.230 nan 0.000 0.582 192 L N 1.307 122.608 121.223 0.131 0.000 2.490 192 L HA 0.473 4.813 4.340 -0.001 0.000 0.274 192 L C 1.223 178.137 176.870 0.073 0.000 1.201 192 L CA 0.317 55.234 54.840 0.127 0.000 0.869 192 L CB 0.328 42.443 42.059 0.093 0.000 1.123 192 L HN 0.702 nan 8.230 nan 0.000 0.484 193 T N 3.845 118.428 114.554 0.047 0.000 2.726 193 T HA 0.605 4.955 4.350 -0.001 0.000 0.294 193 T C 0.547 175.263 174.700 0.028 0.000 1.013 193 T CA 0.383 62.489 62.100 0.010 0.000 0.996 193 T CB 0.324 69.190 68.868 -0.003 0.000 1.016 193 T HN 1.305 nan 8.240 nan 0.000 0.529 202 S N -0.226 115.478 115.700 0.006 0.000 2.356 202 S HA 0.514 4.984 4.470 -0.001 0.000 0.219 202 S C 1.592 176.198 174.600 0.011 0.000 1.036 202 S CA 1.428 59.633 58.200 0.009 0.000 0.965 202 S CB 0.009 63.218 63.200 0.014 0.000 0.864 202 S HN 1.136 nan 8.310 nan 0.000 0.471 203 G N 0.459 109.267 108.800 0.014 0.000 3.194 203 G HA2 0.481 4.440 3.960 -0.001 0.000 0.160 203 G HA3 0.481 4.440 3.960 -0.001 0.000 0.160 203 G C -0.656 174.254 174.900 0.018 0.000 1.267 203 G CA -0.577 44.534 45.100 0.019 0.000 0.962 203 G HN 0.315 nan 8.290 nan 0.000 0.612 204 K N 0.848 121.263 120.400 0.025 0.000 2.382 204 K HA 0.264 4.584 4.320 -0.001 0.000 0.275 204 K C 0.852 177.463 176.600 0.018 0.000 1.009 204 K CA 0.046 56.348 56.287 0.026 0.000 0.970 204 K CB 0.995 33.519 32.500 0.039 0.000 0.934 204 K HN 0.540 nan 8.250 nan 0.000 0.479 208 D N 0.331 120.761 120.400 0.049 0.000 2.117 208 D HA -0.087 4.552 4.640 -0.001 0.000 0.198 208 D C 1.881 178.211 176.300 0.050 0.000 0.982 208 D CA 1.194 55.219 54.000 0.042 0.000 0.828 208 D CB -0.429 40.391 40.800 0.034 0.000 0.967 208 D HN 0.387 nan 8.370 nan 0.000 0.464 209 C N 0.399 119.735 119.300 0.060 0.000 2.413 209 C HA -0.090 4.369 4.460 -0.001 0.000 0.276 209 C C 2.960 177.989 174.990 0.064 0.000 1.236 209 C CA 0.179 59.236 59.018 0.066 0.000 1.735 209 C CB -0.903 26.884 27.740 0.078 0.000 2.031 209 C HN 0.164 nan 8.230 nan 0.000 0.474 210 V N 1.184 121.146 119.914 0.080 0.000 2.287 210 V HA -0.241 3.879 4.120 -0.001 0.000 0.248 210 V C 2.506 178.617 176.094 0.028 0.000 1.053 210 V CA 2.555 64.888 62.300 0.054 0.000 1.027 210 V CB -0.925 30.943 31.823 0.075 0.000 0.646 210 V HN 0.583 nan 8.190 nan 0.000 0.447 211 S N -0.041 115.679 115.700 0.034 0.000 2.356 211 S HA -0.191 4.279 4.470 -0.001 0.000 0.223 211 S C 1.870 176.482 174.600 0.020 0.000 1.032 211 S CA 1.787 60.001 58.200 0.023 0.000 1.005 211 S CB -0.461 62.755 63.200 0.026 0.000 0.867 211 S HN 0.414 nan 8.310 nan 0.000 0.449 212 L N 1.822 123.061 121.223 0.027 0.000 2.027 212 L HA 0.059 4.399 4.340 -0.001 0.000 0.206 212 L C 1.972 178.855 176.870 0.021 0.000 1.074 212 L CA 1.512 56.368 54.840 0.027 0.000 0.745 212 L CB -0.652 41.429 42.059 0.038 0.000 0.898 212 L HN 0.284 nan 8.230 nan 0.000 0.433 213 I N -0.258 120.325 120.570 0.021 0.000 2.226 213 I HA -0.311 3.858 4.170 -0.001 0.000 0.245 213 I C 2.057 178.172 176.117 -0.003 0.000 1.100 213 I CA 1.172 62.479 61.300 0.012 0.000 1.374 213 I CB -0.506 37.503 38.000 0.014 0.000 1.057 213 I HN 0.365 nan 8.210 nan 0.000 0.413 214 N N 0.613 119.309 118.700 -0.007 0.000 2.166 214 N HA -0.207 4.532 4.740 -0.001 0.000 0.186 214 N C 1.766 177.272 175.510 -0.007 0.000 1.019 214 N CA 1.219 54.259 53.050 -0.016 0.000 0.856 214 N CB -0.244 38.233 38.487 -0.017 0.000 0.993 214 N HN 0.414 nan 8.380 nan 0.000 0.426 215 E N -0.075 120.126 120.200 0.002 0.000 2.077 215 E HA -0.095 4.254 4.350 -0.001 0.000 0.193 215 E C 1.820 178.425 176.600 0.008 0.000 0.989 215 E CA 0.924 57.328 56.400 0.006 0.000 0.800 215 E CB 0.075 29.782 29.700 0.011 0.000 0.746 215 E HN 0.311 nan 8.360 nan 0.000 0.452 216 C N 0.032 119.338 119.300 0.010 0.000 2.440 216 C HA -0.058 4.401 4.460 -0.001 0.000 0.278 216 C C 2.457 177.451 174.990 0.007 0.000 1.295 216 C CA 0.179 59.204 59.018 0.013 0.000 1.738 216 C CB -0.724 27.025 27.740 0.016 0.000 1.987 216 C HN 0.438 nan 8.230 nan 0.000 0.492 217 I N 0.917 121.485 120.570 -0.003 0.000 2.142 217 I HA -0.207 3.963 4.170 -0.001 0.000 0.240 217 I C 2.708 178.822 176.117 -0.005 0.000 1.078 217 I CA 1.690 62.983 61.300 -0.011 0.000 1.343 217 I CB -0.661 37.320 38.000 -0.030 0.000 1.046 217 I HN 0.242 nan 8.210 nan 0.000 0.405 218 E N 0.469 120.667 120.200 -0.004 0.000 2.085 218 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 218 E C 2.246 178.849 176.600 0.005 0.000 0.994 218 E CA 1.138 57.538 56.400 -0.000 0.000 0.801 218 E CB -0.699 29.001 29.700 -0.001 0.000 0.743 218 E HN 0.656 nan 8.360 nan 0.000 0.453 219 A N 1.066 123.891 122.820 0.008 0.000 1.845 219 A HA 0.013 4.332 4.320 -0.001 0.000 0.215 219 A C 2.593 180.185 177.584 0.014 0.000 1.195 219 A CA 2.173 54.217 52.037 0.012 0.000 0.616 219 A CB -1.262 17.748 19.000 0.017 0.000 0.832 219 A HN 0.514 nan 8.150 nan 0.000 0.443 220 A N -0.199 122.629 122.820 0.015 0.000 1.940 220 A HA -0.294 4.025 4.320 -0.001 0.000 0.221 220 A C 2.236 179.827 177.584 0.012 0.000 1.190 220 A CA 2.128 54.174 52.037 0.014 0.000 0.647 220 A CB -0.580 18.428 19.000 0.013 0.000 0.821 220 A HN 0.588 nan 8.150 nan 0.000 0.457 221 R N -1.150 119.357 120.500 0.010 0.000 2.148 221 R HA -0.052 4.288 4.340 -0.001 0.000 0.227 221 R C 2.084 178.391 176.300 0.010 0.000 1.103 221 R CA 1.441 57.547 56.100 0.011 0.000 0.983 221 R CB -0.587 29.719 30.300 0.009 0.000 0.874 221 R HN 0.614 nan 8.270 nan 0.000 0.451 222 T N 0.994 115.554 114.554 0.010 0.000 2.822 222 T HA -0.107 4.243 4.350 -0.001 0.000 0.270 222 T C 1.609 176.315 174.700 0.010 0.000 1.064 222 T CA 0.951 63.057 62.100 0.010 0.000 1.131 222 T CB -0.016 68.858 68.868 0.010 0.000 0.858 222 T HN 0.096 nan 8.240 nan 0.000 0.483 223 I N -0.526 120.050 120.570 0.010 0.000 2.729 223 I HA 0.316 4.486 4.170 -0.001 0.000 0.256 223 I C 1.050 177.171 176.117 0.008 0.000 1.115 223 I CA 0.554 61.859 61.300 0.008 0.000 1.446 223 I CB -0.349 37.655 38.000 0.006 0.000 1.176 223 I HN 0.130 nan 8.210 nan 0.000 0.446 224 R N 1.566 122.071 120.500 0.009 0.000 2.522 224 R HA 0.113 4.453 4.340 -0.001 0.000 0.273 224 R C -0.302 176.008 176.300 0.017 0.000 1.133 224 R CA -0.214 55.893 56.100 0.011 0.000 0.969 224 R CB 1.311 31.615 30.300 0.006 0.000 1.235 224 R HN 0.032 nan 8.270 nan 0.000 0.433 225 D N 1.855 122.267 120.400 0.020 0.000 2.347 225 D HA -0.099 4.541 4.640 -0.001 0.000 0.213 225 D C 0.286 176.607 176.300 0.035 0.000 0.985 225 D CA 0.600 54.615 54.000 0.025 0.000 0.879 225 D CB 0.286 41.100 40.800 0.023 0.000 0.919 225 D HN 0.678 nan 8.370 nan 0.000 0.526 226 D N -0.006 120.415 120.400 0.035 0.000 2.525 226 D HA 0.133 4.773 4.640 -0.001 0.000 0.229 226 D C 0.291 176.622 176.300 0.051 0.000 1.202 226 D CA -0.589 53.439 54.000 0.046 0.000 0.828 226 D CB -0.305 40.519 40.800 0.040 0.000 1.008 226 D HN 0.199 nan 8.370 nan 0.000 0.493 227 I N 0.908 121.504 120.570 0.043 0.000 2.529 227 I HA 0.172 4.342 4.170 -0.001 0.000 0.284 227 I C 0.544 176.698 176.117 0.061 0.000 1.082 227 I CA -0.675 60.649 61.300 0.041 0.000 1.406 227 I CB 1.147 39.160 38.000 0.022 0.000 1.405 227 I HN -0.050 nan 8.210 nan 0.000 0.548 228 I N 6.959 127.568 120.570 0.065 0.000 2.371 228 I HA 0.295 4.464 4.170 -0.001 0.000 0.290 228 I C -0.097 176.043 176.117 0.038 0.000 1.028 228 I CA -0.116 61.231 61.300 0.077 0.000 1.345 228 I CB 0.772 38.817 38.000 0.076 0.000 1.407 228 I HN 0.345 nan 8.210 nan 0.000 0.501 229 I N 7.445 128.038 120.570 0.038 0.000 2.418 229 I HA 0.431 4.600 4.170 -0.001 0.000 0.287 229 I C -0.523 175.598 176.117 0.005 0.000 1.008 229 I CA -0.479 60.825 61.300 0.006 0.000 1.104 229 I CB 1.436 39.430 38.000 -0.011 0.000 1.264 229 I HN 0.344 nan 8.210 nan 0.000 0.438 230 L N 4.648 125.869 121.223 -0.003 0.000 2.319 230 L HA 0.629 4.969 4.340 -0.001 0.000 0.267 230 L C 0.176 177.068 176.870 0.037 0.000 1.011 230 L CA -0.731 54.117 54.840 0.013 0.000 0.818 230 L CB 2.119 44.155 42.059 -0.038 0.000 1.316 230 L HN 0.609 nan 8.230 nan 0.000 0.432 231 S N -0.884 114.880 115.700 0.106 0.000 2.651 231 S HA 0.690 5.160 4.470 -0.001 0.000 0.291 231 S C -0.934 173.772 174.600 0.177 0.000 1.141 231 S CA -0.539 57.751 58.200 0.149 0.000 1.027 231 S CB 1.756 65.076 63.200 0.200 0.000 1.043 231 S HN 0.767 nan 8.310 nan 0.000 0.530 232 H N -0.525 118.545 119.070 0.000 0.000 3.085 232 H HA 0.569 5.125 4.556 -0.001 0.000 0.356 232 H C 0.054 175.330 175.328 -0.086 0.000 1.178 232 H CA 0.805 56.781 56.048 -0.120 0.000 1.214 232 H CB 1.042 30.619 29.762 -0.308 0.000 1.881 232 H HN 1.503 nan 8.280 nan 0.000 0.538 233 G N 1.447 109.782 108.800 -0.775 0.000 2.782 233 G HA2 0.328 4.288 3.960 -0.001 0.000 0.228 233 G HA3 0.328 4.288 3.960 -0.001 0.000 0.228 233 G C 0.820 175.634 174.900 -0.143 0.000 1.372 233 G CA 0.588 45.313 45.100 -0.625 0.000 0.862 233 G HN 2.020 nan 8.290 nan 0.000 0.547 234 G N -0.699 108.074 108.800 -0.044 0.000 2.591 234 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.298 234 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.298 234 G C -0.314 174.585 174.900 -0.002 0.000 1.195 234 G CA 1.649 46.756 45.100 0.011 0.000 0.989 234 G HN 1.603 nan 8.290 nan 0.000 0.551 235 P HA 0.240 nan 4.420 nan 0.000 0.255 235 P C 0.790 178.084 177.300 -0.010 0.000 1.248 235 P CA 0.292 63.389 63.100 -0.006 0.000 0.807 235 P CB 0.001 31.695 31.700 -0.011 0.000 1.150 236 I N 0.537 121.112 120.570 0.008 0.000 2.349 236 I HA 0.136 4.306 4.170 -0.001 0.000 0.302 236 I C 1.386 177.510 176.117 0.010 0.000 1.180 236 I CA -0.164 61.141 61.300 0.007 0.000 1.405 236 I CB 0.150 38.205 38.000 0.092 0.000 1.474 236 I HN -0.076 nan 8.210 nan 0.000 0.632 237 A N 5.112 127.910 122.820 -0.037 0.000 2.259 237 A HA 0.256 4.576 4.320 -0.001 0.000 0.213 237 A C 0.441 178.008 177.584 -0.030 0.000 1.209 237 A CA 0.157 52.194 52.037 -0.000 0.000 0.910 237 A CB -0.083 18.916 19.000 -0.003 0.000 0.946 237 A HN 0.734 nan 8.150 nan 0.000 0.497 238 N N -3.136 115.489 118.700 -0.125 0.000 2.708 238 N HA 0.440 5.180 4.740 -0.001 0.000 0.257 238 N C -2.908 172.474 175.510 -0.213 0.000 1.373 238 N CA -1.487 51.487 53.050 -0.125 0.000 0.843 238 N CB 0.659 39.107 38.487 -0.064 0.000 1.503 238 N HN -0.313 nan 8.380 nan 0.000 0.504 239 P HA -0.225 nan 4.420 nan 0.000 0.216 239 P C 0.792 178.015 177.300 -0.129 0.000 1.150 239 P CA 1.293 64.296 63.100 -0.162 0.000 0.843 239 P CB 0.283 31.937 31.700 -0.076 0.000 0.787 240 E N -0.535 119.614 120.200 -0.084 0.000 2.106 240 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 240 E C 1.271 177.854 176.600 -0.029 0.000 0.984 240 E CA 1.044 57.419 56.400 -0.043 0.000 0.806 240 E CB -0.229 29.453 29.700 -0.031 0.000 0.750 240 E HN 0.206 nan 8.360 nan 0.000 0.458 241 D N 0.376 120.730 120.400 -0.077 0.000 2.097 241 D HA -0.120 4.520 4.640 -0.001 0.000 0.197 241 D C 1.840 178.112 176.300 -0.048 0.000 0.984 241 D CA 1.266 55.236 54.000 -0.051 0.000 0.826 241 D CB -0.361 40.385 40.800 -0.091 0.000 0.973 241 D HN 0.223 nan 8.370 nan 0.000 0.460 242 A N 1.046 123.732 122.820 -0.224 0.000 1.940 242 A HA -0.228 4.092 4.320 -0.001 0.000 0.219 242 A C 2.197 179.731 177.584 -0.083 0.000 1.176 242 A CA 1.803 53.681 52.037 -0.263 0.000 0.631 242 A CB -0.574 18.072 19.000 -0.590 0.000 0.814 242 A HN 0.139 nan 8.150 nan 0.000 0.446 243 R N -1.845 118.625 120.500 -0.050 0.000 2.092 243 R HA -0.119 4.220 4.340 -0.001 0.000 0.231 243 R C 1.892 178.212 176.300 0.034 0.000 1.119 243 R CA 1.664 57.763 56.100 -0.003 0.000 0.970 243 R CB -0.421 29.882 30.300 0.005 0.000 0.864 243 R HN 0.513 nan 8.270 nan 0.000 0.440 244 F N 0.671 120.588 119.950 -0.056 0.000 2.234 244 F HA -0.139 4.388 4.527 -0.001 0.000 0.299 244 F C 1.667 177.448 175.800 -0.030 0.000 1.087 244 F CA 1.023 59.000 58.000 -0.039 0.000 1.340 244 F CB 0.070 39.047 39.000 -0.039 0.000 1.031 244 F HN -0.016 nan 8.300 nan 0.000 0.500 245 I N 0.309 120.886 120.570 0.011 0.000 2.252 245 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 245 I C 2.419 178.463 176.117 -0.122 0.000 1.102 245 I CA 1.230 62.496 61.300 -0.058 0.000 1.385 245 I CB -1.477 36.548 38.000 0.042 0.000 1.064 245 I HN 0.221 nan 8.210 nan 0.000 0.414 246 L N 0.359 121.536 121.223 -0.077 0.000 2.131 246 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 246 L C 2.025 178.828 176.870 -0.112 0.000 1.092 246 L CA 1.182 55.982 54.840 -0.068 0.000 0.759 246 L CB -0.573 41.476 42.059 -0.017 0.000 0.903 246 L HN 0.242 nan 8.230 nan 0.000 0.435 247 D N -0.905 119.390 120.400 -0.175 0.000 2.234 247 D HA -0.070 4.570 4.640 -0.001 0.000 0.205 247 D C 2.250 178.385 176.300 -0.276 0.000 0.962 247 D CA 0.998 54.875 54.000 -0.205 0.000 0.855 247 D CB 0.243 40.913 40.800 -0.216 0.000 0.951 247 D HN 0.197 nan 8.370 nan 0.000 0.500 248 S N -0.599 114.869 115.700 -0.386 0.000 2.470 248 S HA 0.049 4.519 4.470 -0.001 0.000 0.222 248 S C 0.903 175.384 174.600 -0.199 0.000 1.024 248 S CA -0.013 57.965 58.200 -0.369 0.000 0.931 248 S CB 0.679 63.546 63.200 -0.556 0.000 0.791 248 S HN 0.194 nan 8.310 nan 0.000 0.513 249 C N 2.719 121.920 119.300 -0.166 0.000 2.321 249 C HA 0.416 4.876 4.460 -0.001 0.000 0.323 249 C C 1.446 176.354 174.990 -0.137 0.000 1.191 249 C CA -0.965 57.980 59.018 -0.121 0.000 1.455 249 C CB 0.451 28.134 27.740 -0.094 0.000 2.083 249 C HN 0.501 nan 8.230 nan 0.000 0.442 250 Q N 2.054 121.781 119.800 -0.122 0.000 2.050 250 Q HA -0.099 4.241 4.340 -0.001 0.000 0.202 250 Q C 2.180 178.037 176.000 -0.238 0.000 0.980 250 Q CA 1.780 57.506 55.803 -0.129 0.000 0.840 250 Q CB -0.006 28.688 28.738 -0.073 0.000 0.898 250 Q HN 1.021 nan 8.270 nan 0.000 0.424 251 G N -0.051 108.622 108.800 -0.212 0.000 2.679 251 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.212 251 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.212 251 G C 0.304 174.959 174.900 -0.408 0.000 1.137 251 G CA -0.085 44.853 45.100 -0.271 0.000 0.787 251 G HN 0.357 nan 8.290 nan 0.000 0.534 252 C N 1.288 120.376 119.300 -0.353 0.000 2.415 252 C HA 0.570 5.030 4.460 -0.001 0.000 0.369 252 C C 0.418 175.215 174.990 -0.321 0.000 1.279 252 C CA -0.893 57.978 59.018 -0.245 0.000 1.886 252 C CB -0.298 27.376 27.740 -0.110 0.000 2.468 252 C HN 0.458 nan 8.230 nan 0.000 0.553 253 H N 3.772 122.847 119.070 0.008 0.000 2.549 253 H HA 0.395 4.951 4.556 -0.001 0.000 0.253 253 H C 0.731 176.064 175.328 0.008 0.000 1.170 253 H CA 0.768 56.820 56.048 0.007 0.000 0.943 253 H CB 0.549 30.314 29.762 0.005 0.000 1.849 253 H HN 1.060 nan 8.280 nan 0.000 0.603 254 G N 0.000 108.874 108.800 0.122 0.000 2.344 254 G HA2 0.240 4.200 3.960 -0.001 0.000 0.282 254 G HA3 0.240 4.200 3.960 -0.001 0.000 0.282 254 G C -2.161 172.854 174.900 0.192 0.000 1.281 254 G CA -0.798 44.374 45.100 0.120 0.000 0.877 254 G HN 0.080 nan 8.290 nan 0.000 0.494 255 F N -0.268 119.674 119.950 -0.013 0.000 2.622 255 F HA 0.616 5.143 4.527 -0.001 0.000 0.318 255 F C -1.841 173.961 175.800 0.004 0.000 1.135 255 F CA -0.956 57.050 58.000 0.009 0.000 1.015 255 F CB 1.324 40.337 39.000 0.023 0.000 1.275 255 F HN 0.791 nan 8.300 nan 0.000 0.457 256 Y N 3.950 123.750 120.300 -0.833 0.000 2.331 256 Y HA 0.787 5.337 4.550 -0.001 0.000 0.338 256 Y C -0.073 175.157 175.900 -1.116 0.000 0.992 256 Y CA -0.627 57.021 58.100 -0.754 0.000 1.121 256 Y CB 1.001 39.178 38.460 -0.471 0.000 1.184 256 Y HN 1.118 nan 8.280 nan 0.000 0.469 257 G N 1.809 110.208 108.800 -0.669 0.000 2.591 257 G HA2 0.642 4.602 3.960 -0.001 0.000 0.306 257 G HA3 0.642 4.602 3.960 -0.001 0.000 0.306 257 G C -0.015 174.870 174.900 -0.025 0.000 1.334 257 G CA -0.144 44.830 45.100 -0.209 0.000 0.981 257 G HN 1.174 nan 8.290 nan 0.000 0.491 258 A N 1.230 124.100 122.820 0.084 0.000 2.008 258 A HA 0.412 4.731 4.320 -0.001 0.000 0.201 258 A C 2.323 179.974 177.584 0.113 0.000 1.794 258 A CA 1.438 53.529 52.037 0.090 0.000 0.952 258 A CB -0.587 18.478 19.000 0.109 0.000 1.147 258 A HN 1.155 nan 8.150 nan 0.000 0.589 259 S N 1.090 116.870 115.700 0.133 0.000 2.368 259 S HA -0.078 4.392 4.470 -0.001 0.000 0.225 259 S C 1.532 176.201 174.600 0.116 0.000 1.030 259 S CA 1.574 59.845 58.200 0.118 0.000 0.999 259 S CB -0.794 62.474 63.200 0.115 0.000 0.844 259 S HN 0.954 nan 8.310 nan 0.000 0.459 263 R N 1.712 122.254 120.500 0.069 0.000 2.056 263 R HA 0.048 4.388 4.340 -0.001 0.000 0.227 263 R C 2.193 178.528 176.300 0.059 0.000 1.149 263 R CA 1.757 57.898 56.100 0.067 0.000 0.937 263 R CB -0.372 29.975 30.300 0.077 0.000 0.835 263 R HN 0.140 nan 8.270 nan 0.000 0.430 264 L N 0.806 122.065 121.223 0.060 0.000 2.017 264 L HA -0.064 4.275 4.340 -0.001 0.000 0.208 264 L C -0.518 176.379 176.870 0.044 0.000 1.073 264 L CA 1.860 56.730 54.840 0.050 0.000 0.745 264 L CB -1.894 40.195 42.059 0.050 0.000 0.894 264 L HN 0.354 nan 8.230 nan 0.000 0.432 265 P HA -0.190 nan 4.420 nan 0.000 0.214 265 P C 1.832 179.154 177.300 0.038 0.000 1.163 265 P CA 1.979 65.103 63.100 0.039 0.000 0.889 265 P CB -0.233 31.492 31.700 0.041 0.000 0.790 266 A N -0.271 122.574 122.820 0.041 0.000 1.883 266 A HA -0.285 4.035 4.320 -0.001 0.000 0.217 266 A C 2.358 179.966 177.584 0.040 0.000 1.186 266 A CA 2.152 54.213 52.037 0.040 0.000 0.624 266 A CB -1.522 17.504 19.000 0.042 0.000 0.822 266 A HN 0.212 nan 8.150 nan 0.000 0.444 267 E N -0.586 119.639 120.200 0.041 0.000 2.049 267 E HA -0.276 4.074 4.350 -0.001 0.000 0.198 267 E C 1.983 178.604 176.600 0.035 0.000 1.007 267 E CA 1.702 58.125 56.400 0.039 0.000 0.809 267 E CB -0.139 29.585 29.700 0.040 0.000 0.749 267 E HN 0.606 nan 8.360 nan 0.000 0.450 268 E N 0.010 120.230 120.200 0.033 0.000 2.038 268 E HA -0.208 4.142 4.350 -0.001 0.000 0.195 268 E C 1.804 178.422 176.600 0.030 0.000 1.000 268 E CA 1.568 57.985 56.400 0.029 0.000 0.803 268 E CB -0.348 29.368 29.700 0.025 0.000 0.750 268 E HN 0.397 nan 8.360 nan 0.000 0.448 269 A N 0.336 123.175 122.820 0.032 0.000 1.877 269 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 269 A C 2.294 179.904 177.584 0.042 0.000 1.186 269 A CA 1.436 53.492 52.037 0.033 0.000 0.620 269 A CB -0.686 18.334 19.000 0.033 0.000 0.822 269 A HN 0.261 nan 8.150 nan 0.000 0.443 270 I N -1.131 119.467 120.570 0.045 0.000 2.226 270 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 270 I C 2.752 178.904 176.117 0.057 0.000 1.100 270 I CA 1.656 62.988 61.300 0.054 0.000 1.374 270 I CB -0.365 37.663 38.000 0.046 0.000 1.057 270 I HN 0.395 nan 8.210 nan 0.000 0.413 271 R N 0.756 121.284 120.500 0.046 0.000 2.066 271 R HA -0.139 4.201 4.340 -0.001 0.000 0.232 271 R C 2.468 178.794 176.300 0.044 0.000 1.131 271 R CA 1.856 57.981 56.100 0.043 0.000 0.955 271 R CB -0.072 30.248 30.300 0.033 0.000 0.851 271 R HN 0.186 nan 8.270 nan 0.000 0.432 272 S N 0.630 116.351 115.700 0.036 0.000 2.368 272 S HA -0.191 4.279 4.470 -0.001 0.000 0.225 272 S C 1.743 176.361 174.600 0.029 0.000 1.030 272 S CA 1.406 59.621 58.200 0.025 0.000 0.999 272 S CB -0.265 62.944 63.200 0.015 0.000 0.844 272 S HN 0.317 nan 8.310 nan 0.000 0.459 273 Q N 1.234 121.065 119.800 0.050 0.000 2.124 273 Q HA -0.078 4.262 4.340 -0.001 0.000 0.202 273 Q C 2.063 178.164 176.000 0.169 0.000 0.977 273 Q CA 1.953 57.803 55.803 0.079 0.000 0.850 273 Q CB -0.965 27.848 28.738 0.126 0.000 0.901 273 Q HN 0.494 nan 8.270 nan 0.000 0.429 274 T N 0.647 115.296 114.554 0.159 0.000 2.674 274 T HA -0.104 4.246 4.350 -0.001 0.000 0.265 274 T C 1.752 176.542 174.700 0.151 0.000 1.039 274 T CA 1.378 63.585 62.100 0.179 0.000 1.150 274 T CB -0.338 68.590 68.868 0.100 0.000 0.864 274 T HN 0.222 nan 8.240 nan 0.000 0.427 275 L N 0.888 122.162 121.223 0.084 0.000 2.043 275 L HA -0.167 4.173 4.340 -0.001 0.000 0.212 275 L C 3.008 179.901 176.870 0.039 0.000 1.075 275 L CA 1.347 56.220 54.840 0.055 0.000 0.752 275 L CB -0.680 41.397 42.059 0.030 0.000 0.891 275 L HN 0.253 nan 8.230 nan 0.000 0.432 276 A N -0.428 122.393 122.820 0.003 0.000 1.902 276 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 276 A C 2.046 179.560 177.584 -0.115 0.000 1.181 276 A CA 1.605 53.587 52.037 -0.092 0.000 0.623 276 A CB -0.764 18.123 19.000 -0.188 0.000 0.818 276 A HN 0.301 nan 8.150 nan 0.000 0.443 277 F N 0.088 120.041 119.950 0.006 0.000 2.146 277 F HA -0.064 4.463 4.527 -0.001 0.000 0.298 277 F C 2.365 178.168 175.800 0.005 0.000 1.096 277 F CA 1.555 59.558 58.000 0.005 0.000 1.275 277 F CB -0.103 38.901 39.000 0.006 0.000 1.008 277 F HN 0.037 nan 8.300 nan 0.000 0.480 278 K N 0.118 120.637 120.400 0.197 0.000 2.211 278 K HA -0.114 4.205 4.320 -0.001 0.000 0.204 278 K C 2.151 178.791 176.600 0.067 0.000 1.047 278 K CA 1.108 57.460 56.287 0.110 0.000 0.935 278 K CB -0.544 32.005 32.500 0.082 0.000 0.728 278 K HN 0.266 nan 8.250 nan 0.000 0.452 279 A N 1.919 124.767 122.820 0.046 0.000 1.968 279 A HA -0.016 4.303 4.320 -0.001 0.000 0.217 279 A C 1.344 178.939 177.584 0.018 0.000 1.169 279 A CA 0.149 52.198 52.037 0.020 0.000 0.638 279 A CB -0.596 18.403 19.000 -0.002 0.000 0.812 279 A HN 0.461 nan 8.150 nan 0.000 0.446 280 I N -1.039 119.546 120.570 0.024 0.000 2.826 280 I HA 0.324 4.494 4.170 -0.001 0.000 0.295 280 I C -0.203 175.932 176.117 0.030 0.000 1.213 280 I CA -0.020 61.293 61.300 0.022 0.000 1.436 280 I CB 0.225 38.248 38.000 0.039 0.000 1.348 280 I HN 0.019 nan 8.210 nan 0.000 0.570 281 R N 5.159 125.670 120.500 0.019 0.000 2.803 281 R HA 0.491 4.831 4.340 -0.001 0.000 0.276 281 R C -0.604 175.706 176.300 0.017 0.000 0.978 281 R CA -1.069 55.043 56.100 0.019 0.000 0.939 281 R CB 1.377 31.685 30.300 0.013 0.000 1.179 281 R HN 0.745 nan 8.270 nan 0.000 0.472 282 R N 1.887 122.398 120.500 0.017 0.000 2.641 282 R HA 0.074 4.414 4.340 -0.001 0.000 0.269 282 R C 0.129 176.435 176.300 0.011 0.000 1.074 282 R CA -0.151 55.958 56.100 0.015 0.000 1.133 282 R CB 0.682 30.991 30.300 0.014 0.000 1.029 282 R HN 0.767 nan 8.270 nan 0.000 0.488 283 Q N 0.000 119.805 119.800 0.009 0.000 2.315 283 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 283 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 283 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 283 Q HN 0.000 nan 8.270 nan 0.000 0.481