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 1ywh_1_A DATA FIRST_RESID 1 DATA SEQUENCE LRcMQcKTNG DcRVEEcALG QDLcRTTIVR LWEEGEELEL VEKScTHSEK DATA SEQUENCE TNRTLSYRTG LKITSLTEVV cGLDLcNQGN SGXXXXXXRS RYLEcIScGS DATA SEQUENCE SDMScERGRH QSLQcRSPEE QcLDVVTHWI QXXXXXRPKD DRHLRGcGYL DATA SEQUENCE PGcPGSNGFH NNDTFHFLKc cNTTKcNEGP ILELENLPQN GRQcYScKGQ DATA SEQUENCE STHGcSSEET FLIDcRGPMN QcLVATGTHE PKNQSYMVRG cATASMcQHA DATA SEQUENCE HLGDAFSMNH IDVSccTKSG cNHPDLDVQ 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.863 176.870 -0.011 0.000 1.165 1 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 1 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 2 R N 2.263 122.756 120.500 -0.011 0.000 2.534 2 R HA 0.759 5.099 4.340 -0.000 0.000 0.301 2 R C -1.174 175.118 176.300 -0.015 0.000 0.961 2 R CA -0.386 55.706 56.100 -0.012 0.000 0.871 2 R CB 2.026 32.320 30.300 -0.010 0.000 1.170 2 R HN 0.568 nan 8.270 nan 0.000 0.446 3 c N 1.931 120.521 118.600 -0.018 0.000 3.108 3 c HA 0.570 5.140 4.570 -0.000 0.000 0.321 3 c C -0.291 173.788 174.090 -0.017 0.000 1.357 3 c CA -1.082 55.236 56.329 -0.019 0.000 1.562 3 c CB 1.794 44.288 42.510 -0.026 0.000 2.003 3 c HN 0.624 nan 8.230 nan 0.000 0.460 4 M N 1.805 121.395 119.600 -0.017 0.000 2.250 4 M HA 0.376 4.856 4.480 -0.000 0.000 0.344 4 M C -0.272 176.017 176.300 -0.018 0.000 1.150 4 M CA 0.534 55.825 55.300 -0.016 0.000 1.147 4 M CB 0.503 33.095 32.600 -0.014 0.000 1.498 4 M HN 0.775 nan 8.290 nan 0.000 0.461 5 Q N 1.241 121.032 119.800 -0.016 0.000 2.340 5 Q HA 0.546 4.886 4.340 -0.000 0.000 0.268 5 Q C -1.925 174.067 176.000 -0.013 0.000 1.031 5 Q CA -0.437 55.357 55.803 -0.016 0.000 0.804 5 Q CB 1.719 30.448 28.738 -0.015 0.000 1.286 5 Q HN 0.833 nan 8.270 nan 0.000 0.448 6 c N 4.286 122.878 118.600 -0.013 0.000 2.620 6 c HA 0.380 4.950 4.570 -0.000 0.000 0.356 6 c C -0.620 173.464 174.090 -0.010 0.000 1.082 6 c CA -1.152 55.170 56.329 -0.011 0.000 1.293 6 c CB 1.177 43.680 42.510 -0.012 0.000 1.836 6 c HN 0.831 nan 8.230 nan 0.000 0.453 7 K N 1.257 121.652 120.400 -0.008 0.000 2.414 7 K HA 0.139 4.459 4.320 -0.000 0.000 0.272 7 K C 1.449 178.043 176.600 -0.009 0.000 0.993 7 K CA 0.382 56.664 56.287 -0.007 0.000 0.964 7 K CB 0.692 33.188 32.500 -0.006 0.000 0.925 7 K HN 0.880 nan 8.250 nan 0.000 0.487 8 T N -1.145 113.404 114.554 -0.009 0.000 2.869 8 T HA -0.238 4.112 4.350 -0.000 0.000 0.270 8 T C 1.418 176.110 174.700 -0.013 0.000 1.082 8 T CA 1.733 63.826 62.100 -0.012 0.000 1.123 8 T CB -0.401 68.460 68.868 -0.011 0.000 0.856 8 T HN 0.610 nan 8.240 nan 0.000 0.499 9 N N 1.440 120.133 118.700 -0.011 0.000 2.165 9 N HA -0.193 4.547 4.740 -0.000 0.000 0.198 9 N C 1.540 177.043 175.510 -0.012 0.000 0.999 9 N CA 1.288 54.331 53.050 -0.011 0.000 0.893 9 N CB -0.582 37.900 38.487 -0.009 0.000 1.025 9 N HN 0.751 nan 8.380 nan 0.000 0.456 10 G N 0.420 109.212 108.800 -0.013 0.000 2.159 10 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.256 10 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.256 10 G C -0.257 174.637 174.900 -0.011 0.000 0.977 10 G CA 0.282 45.374 45.100 -0.013 0.000 0.652 10 G HN 0.483 nan 8.290 nan 0.000 0.531 11 D N 0.756 121.150 120.400 -0.009 0.000 2.338 11 D HA 0.481 5.121 4.640 -0.000 0.000 0.255 11 D C 0.295 176.590 176.300 -0.008 0.000 1.237 11 D CA -0.065 53.930 54.000 -0.008 0.000 0.883 11 D CB 0.013 40.809 40.800 -0.007 0.000 1.087 11 D HN 0.239 nan 8.370 nan 0.000 0.485 12 c N 4.486 123.081 118.600 -0.008 0.000 2.634 12 c HA 0.825 5.395 4.570 -0.000 0.000 0.313 12 c C -0.027 174.058 174.090 -0.008 0.000 1.198 12 c CA -0.842 55.482 56.329 -0.009 0.000 1.605 12 c CB 1.352 43.856 42.510 -0.010 0.000 2.196 12 c HN 0.779 nan 8.230 nan 0.000 0.486 13 R N 0.778 121.273 120.500 -0.009 0.000 2.781 13 R HA 0.839 5.178 4.340 -0.000 0.000 0.269 13 R C -2.006 174.288 176.300 -0.009 0.000 1.025 13 R CA -0.666 55.429 56.100 -0.008 0.000 0.914 13 R CB 0.776 31.072 30.300 -0.007 0.000 1.236 13 R HN 0.323 nan 8.270 nan 0.000 0.465 14 V N 1.022 120.931 119.914 -0.008 0.000 2.498 14 V HA 0.245 4.365 4.120 -0.000 0.000 0.279 14 V C -0.017 176.071 176.094 -0.009 0.000 1.048 14 V CA -0.144 62.151 62.300 -0.009 0.000 0.967 14 V CB 1.215 33.033 31.823 -0.008 0.000 0.988 14 V HN 0.735 nan 8.190 nan 0.000 0.473 15 E N 3.201 123.394 120.200 -0.012 0.000 2.195 15 E HA 0.363 4.713 4.350 -0.000 0.000 0.271 15 E C -0.908 175.685 176.600 -0.012 0.000 0.923 15 E CA -0.727 55.666 56.400 -0.012 0.000 0.790 15 E CB 1.331 31.021 29.700 -0.017 0.000 1.155 15 E HN 0.592 nan 8.360 nan 0.000 0.402 16 E N 2.645 122.839 120.200 -0.010 0.000 2.081 16 E HA 0.176 4.526 4.350 -0.000 0.000 0.281 16 E C -0.676 175.917 176.600 -0.011 0.000 0.986 16 E CA -0.402 55.992 56.400 -0.009 0.000 0.796 16 E CB 0.888 30.585 29.700 -0.006 0.000 1.085 16 E HN 0.511 nan 8.360 nan 0.000 0.398 17 c N 2.645 121.236 118.600 -0.015 0.000 2.642 17 c HA 0.273 4.843 4.570 -0.000 0.000 0.420 17 c C 1.254 175.338 174.090 -0.011 0.000 1.349 17 c CA -0.574 55.743 56.329 -0.020 0.000 1.821 17 c CB -0.593 41.901 42.510 -0.027 0.000 2.637 17 c HN 0.706 nan 8.230 nan 0.000 0.605 18 A N 3.966 126.782 122.820 -0.008 0.000 2.425 18 A HA 0.462 4.782 4.320 -0.000 0.000 0.242 18 A C 0.118 177.708 177.584 0.009 0.000 1.077 18 A CA -0.383 51.656 52.037 0.004 0.000 0.781 18 A CB 0.062 19.071 19.000 0.014 0.000 1.020 18 A HN 0.859 nan 8.150 nan 0.000 0.494 19 L N 1.309 122.539 121.223 0.012 0.000 2.559 19 L HA 0.284 4.624 4.340 -0.000 0.000 0.282 19 L C 1.625 178.510 176.870 0.023 0.000 1.232 19 L CA 1.455 56.303 54.840 0.013 0.000 0.885 19 L CB -0.169 41.897 42.059 0.011 0.000 1.131 19 L HN 1.249 nan 8.230 nan 0.000 0.498 20 G N 1.494 110.308 108.800 0.023 0.000 2.225 20 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.254 20 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.254 20 G C 0.334 175.262 174.900 0.046 0.000 0.988 20 G CA -0.231 44.891 45.100 0.036 0.000 0.625 20 G HN 0.609 nan 8.290 nan 0.000 0.527 21 Q N 0.762 120.577 119.800 0.026 0.000 2.569 21 Q HA 0.386 4.725 4.340 -0.000 0.000 0.226 21 Q C -0.876 175.115 176.000 -0.014 0.000 1.136 21 Q CA -0.421 55.380 55.803 -0.005 0.000 0.947 21 Q CB 0.919 29.629 28.738 -0.046 0.000 1.218 21 Q HN 0.172 nan 8.270 nan 0.000 0.547 22 D N 2.267 122.666 120.400 -0.002 0.000 2.615 22 D HA 0.291 4.930 4.640 -0.000 0.000 0.236 22 D C -0.639 175.658 176.300 -0.006 0.000 1.233 22 D CA 0.186 54.184 54.000 -0.003 0.000 0.829 22 D CB 0.362 41.165 40.800 0.006 0.000 1.024 22 D HN 0.366 nan 8.370 nan 0.000 0.490 23 L N -0.412 120.800 121.223 -0.019 0.000 2.393 23 L HA 0.503 4.842 4.340 -0.000 0.000 0.260 23 L C -0.600 176.247 176.870 -0.037 0.000 1.002 23 L CA -0.872 53.957 54.840 -0.019 0.000 0.818 23 L CB 2.627 44.682 42.059 -0.007 0.000 1.369 23 L HN -0.108 nan 8.230 nan 0.000 0.412 24 c N 1.180 119.764 118.600 -0.028 0.000 2.366 24 c HA 0.749 5.319 4.570 -0.000 0.000 0.345 24 c C 0.130 174.204 174.090 -0.026 0.000 1.209 24 c CA -0.735 55.575 56.329 -0.032 0.000 2.050 24 c CB 0.934 43.430 42.510 -0.023 0.000 2.359 24 c HN 0.839 nan 8.230 nan 0.000 0.527 25 R N 0.481 120.963 120.500 -0.030 0.000 2.803 25 R HA 0.798 5.138 4.340 -0.000 0.000 0.276 25 R C -0.783 175.508 176.300 -0.016 0.000 0.978 25 R CA -0.271 55.819 56.100 -0.018 0.000 0.939 25 R CB 1.358 31.649 30.300 -0.015 0.000 1.179 25 R HN 0.680 nan 8.270 nan 0.000 0.472 26 T N -0.019 114.529 114.554 -0.010 0.000 2.824 26 T HA 0.426 4.776 4.350 -0.000 0.000 0.282 26 T C -0.864 173.833 174.700 -0.005 0.000 0.993 26 T CA -0.526 61.568 62.100 -0.010 0.000 0.967 26 T CB 1.701 70.562 68.868 -0.011 0.000 0.960 26 T HN 0.593 nan 8.240 nan 0.000 0.441 27 T N 5.883 120.434 114.554 -0.005 0.000 2.786 27 T HA 0.582 4.932 4.350 -0.000 0.000 0.283 27 T C -0.315 174.381 174.700 -0.007 0.000 0.992 27 T CA -0.510 61.590 62.100 -0.002 0.000 0.954 27 T CB 0.308 69.177 68.868 0.003 0.000 0.934 27 T HN 0.635 nan 8.240 nan 0.000 0.440 28 I N 2.844 123.410 120.570 -0.008 0.000 2.465 28 I HA 0.540 4.709 4.170 -0.000 0.000 0.291 28 I C -0.566 175.541 176.117 -0.017 0.000 1.014 28 I CA -1.254 60.036 61.300 -0.016 0.000 1.093 28 I CB 2.122 40.109 38.000 -0.020 0.000 1.267 28 I HN 0.262 nan 8.210 nan 0.000 0.431 29 V N 7.126 127.025 119.914 -0.024 0.000 2.409 29 V HA 0.497 4.616 4.120 -0.000 0.000 0.291 29 V C -0.493 175.569 176.094 -0.054 0.000 1.020 29 V CA -0.420 61.861 62.300 -0.031 0.000 0.848 29 V CB 1.676 33.488 31.823 -0.018 0.000 0.990 29 V HN 0.682 nan 8.190 nan 0.000 0.430 30 R N 6.806 127.267 120.500 -0.066 0.000 2.294 30 R HA 0.727 5.066 4.340 -0.000 0.000 0.319 30 R C -0.575 175.658 176.300 -0.110 0.000 0.984 30 R CA -0.351 55.688 56.100 -0.102 0.000 0.861 30 R CB 1.331 31.578 30.300 -0.088 0.000 1.104 30 R HN 0.713 nan 8.270 nan 0.000 0.451 31 L N -0.580 120.547 121.223 -0.159 0.000 2.301 31 L HA 0.683 5.023 4.340 -0.000 0.000 0.249 31 L C -1.503 175.222 176.870 -0.242 0.000 1.069 31 L CA -1.129 53.645 54.840 -0.110 0.000 0.865 31 L CB 0.884 42.922 42.059 -0.036 0.000 1.467 31 L HN 0.626 nan 8.230 nan 0.000 0.419 32 W N 0.435 121.718 121.300 -0.029 0.000 2.393 32 W HA 0.662 5.322 4.660 -0.000 0.000 0.315 32 W C -0.440 176.078 176.519 -0.002 0.000 1.009 32 W CA 0.092 57.429 57.345 -0.014 0.000 1.313 32 W CB 1.666 31.117 29.460 -0.014 0.000 1.269 32 W HN 0.557 nan 8.180 nan 0.000 0.420 33 E N 2.674 122.975 120.200 0.168 0.000 2.176 33 E HA 0.373 4.723 4.350 -0.000 0.000 0.267 33 E C 0.174 176.864 176.600 0.150 0.000 0.893 33 E CA -0.054 56.429 56.400 0.138 0.000 0.761 33 E CB 1.085 30.826 29.700 0.069 0.000 1.133 33 E HN 0.543 nan 8.360 nan 0.000 0.409 34 E N 1.374 121.659 120.200 0.142 0.000 3.180 34 E HA -0.279 4.071 4.350 -0.000 0.000 0.321 34 E C 0.328 177.040 176.600 0.188 0.000 1.452 34 E CA 0.991 57.465 56.400 0.124 0.000 1.710 34 E CB -1.181 28.571 29.700 0.086 0.000 1.867 34 E HN 0.603 nan 8.360 nan 0.000 0.513 35 G N 1.696 110.598 108.800 0.171 0.000 3.609 35 G HA2 0.284 4.244 3.960 -0.000 0.000 0.280 35 G HA3 0.284 4.244 3.960 -0.000 0.000 0.280 35 G C -0.180 174.909 174.900 0.315 0.000 1.155 35 G CA 0.626 45.862 45.100 0.228 0.000 0.876 35 G HN 0.400 nan 8.290 nan 0.000 0.535 36 E N -0.844 119.515 120.200 0.266 0.000 2.416 36 E HA 0.550 4.899 4.350 -0.000 0.000 0.273 36 E C -1.377 175.029 176.600 -0.323 0.000 0.935 36 E CA -1.011 55.408 56.400 0.032 0.000 0.784 36 E CB 1.592 31.287 29.700 -0.008 0.000 1.301 36 E HN -0.031 nan 8.360 nan 0.000 0.454 37 E N 2.416 122.256 120.200 -0.601 0.000 2.134 37 E HA 0.368 4.717 4.350 -0.000 0.000 0.278 37 E C -1.239 175.085 176.600 -0.459 0.000 0.959 37 E CA -0.561 55.289 56.400 -0.917 0.000 0.783 37 E CB 0.942 30.041 29.700 -1.002 0.000 1.095 37 E HN 0.450 nan 8.360 nan 0.000 0.399 38 L N 3.499 124.492 121.223 -0.383 0.000 2.331 38 L HA 0.559 4.899 4.340 -0.000 0.000 0.275 38 L C -0.162 176.601 176.870 -0.179 0.000 1.022 38 L CA -0.748 53.964 54.840 -0.213 0.000 0.812 38 L CB 1.855 43.832 42.059 -0.136 0.000 1.257 38 L HN 0.602 nan 8.230 nan 0.000 0.435 39 E N 1.868 121.994 120.200 -0.123 0.000 2.272 39 E HA 0.583 4.933 4.350 -0.000 0.000 0.269 39 E C -1.845 174.717 176.600 -0.063 0.000 0.877 39 E CA -0.723 55.621 56.400 -0.094 0.000 0.755 39 E CB 2.045 31.691 29.700 -0.090 0.000 1.192 39 E HN 0.252 nan 8.360 nan 0.000 0.422 40 L N 4.041 125.235 121.223 -0.049 0.000 2.381 40 L HA 0.482 4.822 4.340 -0.000 0.000 0.274 40 L C -1.174 175.680 176.870 -0.028 0.000 0.988 40 L CA -0.849 53.971 54.840 -0.033 0.000 0.824 40 L CB 1.892 43.936 42.059 -0.024 0.000 1.263 40 L HN 0.395 nan 8.230 nan 0.000 0.410 41 V N 3.136 123.035 119.914 -0.024 0.000 2.495 41 V HA 0.562 4.681 4.120 -0.000 0.000 0.298 41 V C -0.411 175.674 176.094 -0.015 0.000 1.031 41 V CA -0.695 61.593 62.300 -0.020 0.000 0.871 41 V CB 2.030 33.840 31.823 -0.021 0.000 0.988 41 V HN 0.756 nan 8.190 nan 0.000 0.432 42 E N 4.025 124.218 120.200 -0.012 0.000 2.256 42 E HA 0.607 4.957 4.350 -0.000 0.000 0.268 42 E C -1.361 175.232 176.600 -0.011 0.000 0.877 42 E CA -0.765 55.630 56.400 -0.010 0.000 0.757 42 E CB 1.774 31.470 29.700 -0.005 0.000 1.183 42 E HN 0.638 nan 8.360 nan 0.000 0.418 43 K N 1.799 122.191 120.400 -0.013 0.000 2.426 43 K HA 0.617 4.937 4.320 -0.000 0.000 0.251 43 K C -1.139 175.448 176.600 -0.021 0.000 0.941 43 K CA -0.810 55.467 56.287 -0.017 0.000 0.808 43 K CB 2.106 34.596 32.500 -0.016 0.000 1.265 43 K HN 0.676 nan 8.250 nan 0.000 0.432 44 S N -0.580 115.102 115.700 -0.030 0.000 2.660 44 S HA 0.202 4.672 4.470 -0.000 0.000 0.264 44 S C -1.168 173.396 174.600 -0.061 0.000 1.131 44 S CA -1.012 57.164 58.200 -0.041 0.000 0.846 44 S CB 0.192 63.368 63.200 -0.041 0.000 1.151 44 S HN 0.631 nan 8.310 nan 0.000 0.486 45 c N 2.177 120.731 118.600 -0.077 0.000 2.540 45 c HA 0.745 5.315 4.570 -0.000 0.000 0.377 45 c C 1.162 175.131 174.090 -0.201 0.000 1.274 45 c CA 0.087 56.353 56.329 -0.104 0.000 1.718 45 c CB -0.741 41.718 42.510 -0.084 0.000 2.391 45 c HN 0.823 nan 8.230 nan 0.000 0.565 46 T N 2.732 117.157 114.554 -0.214 0.000 2.923 46 T HA 0.371 4.720 4.350 -0.000 0.000 0.281 46 T C -0.121 174.357 174.700 -0.369 0.000 0.995 46 T CA -0.482 61.388 62.100 -0.384 0.000 0.985 46 T CB 0.482 69.254 68.868 -0.160 0.000 1.114 46 T HN 0.758 nan 8.240 nan 0.000 0.548 47 H N 1.360 120.440 119.070 0.017 0.000 2.487 47 H HA 0.242 4.797 4.556 -0.000 0.000 0.333 47 H C 1.635 176.974 175.328 0.018 0.000 1.114 47 H CA -0.072 55.986 56.048 0.017 0.000 1.310 47 H CB 1.284 31.058 29.762 0.019 0.000 1.462 47 H HN 0.738 nan 8.280 nan 0.000 0.516 48 S N 2.481 118.250 115.700 0.115 0.000 2.402 48 S HA -0.255 4.215 4.470 -0.000 0.000 0.233 48 S C 1.209 175.850 174.600 0.069 0.000 1.030 48 S CA 1.657 59.897 58.200 0.066 0.000 1.003 48 S CB -0.321 62.909 63.200 0.049 0.000 0.813 48 S HN 0.657 nan 8.310 nan 0.000 0.477 49 E N 1.559 121.809 120.200 0.084 0.000 2.338 49 E HA 0.086 4.435 4.350 -0.000 0.000 0.197 49 E C 0.812 177.461 176.600 0.082 0.000 1.007 49 E CA 0.593 57.036 56.400 0.072 0.000 0.849 49 E CB -0.093 29.645 29.700 0.062 0.000 0.774 49 E HN 0.464 nan 8.360 nan 0.000 0.506 50 K N 0.653 121.109 120.400 0.093 0.000 2.132 50 K HA 0.331 4.651 4.320 -0.000 0.000 0.240 50 K C 0.116 176.758 176.600 0.071 0.000 1.036 50 K CA 0.177 56.518 56.287 0.091 0.000 0.888 50 K CB 0.901 33.465 32.500 0.106 0.000 1.071 50 K HN -0.059 nan 8.250 nan 0.000 0.502 51 T N 0.486 115.079 114.554 0.065 0.000 2.802 51 T HA 0.169 4.519 4.350 -0.000 0.000 0.311 51 T C -0.922 173.822 174.700 0.074 0.000 1.405 51 T CA -0.917 61.225 62.100 0.069 0.000 1.016 51 T CB 1.146 70.057 68.868 0.072 0.000 1.352 51 T HN 0.344 nan 8.240 nan 0.000 0.498 52 N N 2.238 121.004 118.700 0.110 0.000 2.412 52 N HA 0.217 4.957 4.740 -0.000 0.000 0.258 52 N C -0.209 175.422 175.510 0.202 0.000 1.236 52 N CA 0.461 53.588 53.050 0.129 0.000 0.882 52 N CB 0.191 38.739 38.487 0.102 0.000 1.066 52 N HN 0.392 nan 8.380 nan 0.000 0.465 53 R N 0.686 121.257 120.500 0.118 0.000 2.744 53 R HA 0.635 4.975 4.340 -0.000 0.000 0.279 53 R C -0.705 175.642 176.300 0.078 0.000 0.977 53 R CA -0.773 55.365 56.100 0.064 0.000 0.906 53 R CB 2.101 32.372 30.300 -0.049 0.000 1.197 53 R HN 0.324 nan 8.270 nan 0.000 0.463 54 T N 2.253 116.854 114.554 0.079 0.000 2.933 54 T HA 0.502 4.852 4.350 -0.000 0.000 0.305 54 T C -1.696 173.030 174.700 0.044 0.000 1.092 54 T CA -0.599 61.541 62.100 0.066 0.000 1.008 54 T CB 1.304 70.228 68.868 0.092 0.000 1.102 54 T HN 0.257 nan 8.240 nan 0.000 0.469 55 L N 3.272 124.522 121.223 0.045 0.000 2.482 55 L HA 0.811 5.151 4.340 -0.000 0.000 0.263 55 L C -1.224 175.688 176.870 0.070 0.000 0.957 55 L CA -0.454 54.429 54.840 0.072 0.000 0.836 55 L CB 1.982 44.095 42.059 0.089 0.000 1.324 55 L HN 0.889 nan 8.230 nan 0.000 0.406 56 S N 2.793 118.555 115.700 0.102 0.000 2.533 56 S HA 0.768 5.238 4.470 -0.000 0.000 0.271 56 S C -1.409 173.266 174.600 0.126 0.000 1.143 56 S CA -0.664 57.547 58.200 0.017 0.000 0.891 56 S CB 1.956 65.155 63.200 -0.002 0.000 1.105 56 S HN 0.660 nan 8.310 nan 0.000 0.468 57 Y N -0.904 119.427 120.300 0.052 0.000 2.625 57 Y HA 0.692 5.242 4.550 -0.000 0.000 0.338 57 Y C -0.392 175.541 175.900 0.055 0.000 1.123 57 Y CA -1.523 56.607 58.100 0.050 0.000 1.046 57 Y CB 0.796 39.283 38.460 0.045 0.000 1.299 57 Y HN 0.716 nan 8.280 nan 0.000 0.464 58 R N 0.622 121.244 120.500 0.205 0.000 2.590 58 R HA 0.262 4.602 4.340 -0.000 0.000 0.274 58 R C 0.121 176.512 176.300 0.151 0.000 1.061 58 R CA 1.087 57.258 56.100 0.118 0.000 1.081 58 R CB 0.906 31.268 30.300 0.104 0.000 0.984 58 R HN 1.106 nan 8.270 nan 0.000 0.448 59 T N -2.126 112.471 114.554 0.071 0.000 3.048 59 T HA 0.187 4.537 4.350 -0.000 0.000 0.254 59 T C 1.043 175.758 174.700 0.026 0.000 0.942 59 T CA 0.347 62.498 62.100 0.085 0.000 0.931 59 T CB 0.838 69.767 68.868 0.102 0.000 1.220 59 T HN 0.627 nan 8.240 nan 0.000 0.503 60 G N -0.505 108.268 108.800 -0.045 0.000 4.731 60 G HA2 0.572 4.532 3.960 -0.000 0.000 0.224 60 G HA3 0.572 4.532 3.960 -0.000 0.000 0.224 60 G C 0.805 175.621 174.900 -0.140 0.000 0.955 60 G CA 0.426 45.472 45.100 -0.090 0.000 0.809 60 G HN 1.409 nan 8.290 nan 0.000 0.307 61 L N -1.010 120.143 121.223 -0.116 0.000 2.143 61 L HA -0.115 4.225 4.340 -0.000 0.000 0.481 61 L C 1.085 177.855 176.870 -0.167 0.000 0.721 61 L CA 1.828 56.597 54.840 -0.117 0.000 3.051 61 L CB -2.034 nan 42.059 nan 0.000 0.790 61 L HN 0.420 nan 8.230 nan 0.000 0.723 62 K N 1.526 121.725 120.400 -0.335 0.000 2.518 62 K HA 0.579 4.899 4.320 -0.000 0.000 0.276 62 K C 0.165 176.713 176.600 -0.086 0.000 0.974 62 K CA 0.918 56.952 56.287 -0.422 0.000 0.986 62 K CB 0.536 32.373 32.500 -1.105 0.000 0.901 62 K HN 1.299 nan 8.250 nan 0.000 0.497 63 I N -2.407 118.215 120.570 0.087 0.000 2.785 63 I HA 0.336 4.506 4.170 -0.000 0.000 0.302 63 I C -0.574 175.559 176.117 0.026 0.000 1.069 63 I CA -0.761 60.558 61.300 0.031 0.000 1.045 63 I CB 2.441 40.442 38.000 0.002 0.000 1.236 63 I HN 0.270 nan 8.210 nan 0.000 0.429 64 T N 3.731 118.152 114.554 -0.223 0.000 2.856 64 T HA 0.478 4.828 4.350 -0.000 0.000 0.292 64 T C -0.106 174.410 174.700 -0.306 0.000 0.980 64 T CA -0.251 61.661 62.100 -0.314 0.000 1.091 64 T CB 0.721 69.214 68.868 -0.624 0.000 0.936 64 T HN 0.795 nan 8.240 nan 0.000 0.503 65 S N 3.270 118.879 115.700 -0.152 0.000 2.540 65 S HA 0.732 5.202 4.470 -0.000 0.000 0.275 65 S C -1.399 173.169 174.600 -0.054 0.000 1.123 65 S CA -1.013 57.132 58.200 -0.093 0.000 0.907 65 S CB 1.512 64.688 63.200 -0.039 0.000 1.081 65 S HN 0.590 nan 8.310 nan 0.000 0.476 66 L N 2.856 124.064 121.223 -0.024 0.000 2.441 66 L HA 0.771 5.110 4.340 -0.000 0.000 0.270 66 L C -0.497 176.377 176.870 0.006 0.000 0.973 66 L CA 0.111 54.948 54.840 -0.004 0.000 0.842 66 L CB 2.020 44.089 42.059 0.016 0.000 1.239 66 L HN 1.028 nan 8.230 nan 0.000 0.406 67 T N 0.700 115.255 114.554 0.002 0.000 2.888 67 T HA 0.699 5.049 4.350 -0.000 0.000 0.284 67 T C -0.563 174.142 174.700 0.008 0.000 1.017 67 T CA -0.641 61.464 62.100 0.008 0.000 1.022 67 T CB 1.831 70.700 68.868 0.001 0.000 1.013 67 T HN 0.723 nan 8.240 nan 0.000 0.465 68 E N 1.513 121.722 120.200 0.016 0.000 2.218 68 E HA 0.546 4.895 4.350 -0.000 0.000 0.263 68 E C -0.879 175.733 176.600 0.020 0.000 0.879 68 E CA -0.996 55.413 56.400 0.015 0.000 0.762 68 E CB 1.656 31.367 29.700 0.017 0.000 1.166 68 E HN 0.791 nan 8.360 nan 0.000 0.415 69 V N 2.276 122.196 119.914 0.010 0.000 2.715 69 V HA 0.873 4.992 4.120 -0.000 0.000 0.310 69 V C -0.533 175.565 176.094 0.007 0.000 1.054 69 V CA -0.603 61.703 62.300 0.009 0.000 0.928 69 V CB 1.478 33.300 31.823 -0.002 0.000 1.007 69 V HN 0.485 nan 8.190 nan 0.000 0.437 70 V N 1.583 121.504 119.914 0.010 0.000 2.823 70 V HA 1.004 5.124 4.120 -0.000 0.000 0.312 70 V C -0.012 176.085 176.094 0.004 0.000 1.072 70 V CA -0.175 62.129 62.300 0.008 0.000 0.937 70 V CB 0.939 32.773 31.823 0.018 0.000 1.013 70 V HN 1.919 nan 8.190 nan 0.000 0.430 71 c N 0.469 119.069 118.600 -0.001 0.000 3.288 71 c HA 0.938 5.508 4.570 -0.000 0.000 0.318 71 c C 0.677 174.765 174.090 -0.003 0.000 1.356 71 c CA 0.118 56.446 56.329 -0.002 0.000 1.359 71 c CB 1.210 43.717 42.510 -0.005 0.000 1.688 71 c HN 1.577 nan 8.230 nan 0.000 0.467 72 G N 0.292 109.091 108.800 -0.002 0.000 3.899 72 G HA2 0.510 4.470 3.960 -0.000 0.000 0.293 72 G HA3 0.510 4.470 3.960 -0.000 0.000 0.293 72 G C -0.432 174.466 174.900 -0.004 0.000 1.054 72 G CA -0.059 45.039 45.100 -0.002 0.000 0.846 72 G HN 0.673 nan 8.290 nan 0.000 0.525 73 L N 0.248 121.468 121.223 -0.005 0.000 2.342 73 L HA 0.416 4.755 4.340 -0.000 0.000 0.271 73 L C -0.715 176.151 176.870 -0.007 0.000 1.008 73 L CA -1.256 53.581 54.840 -0.005 0.000 0.818 73 L CB 1.939 43.995 42.059 -0.005 0.000 1.296 73 L HN -0.112 nan 8.230 nan 0.000 0.427 74 D N 2.803 123.199 120.400 -0.007 0.000 2.583 74 D HA 0.031 4.671 4.640 -0.000 0.000 0.232 74 D C 1.018 177.313 176.300 -0.008 0.000 1.128 74 D CA 0.603 54.599 54.000 -0.008 0.000 0.859 74 D CB 0.533 41.329 40.800 -0.006 0.000 1.169 74 D HN 0.449 nan 8.370 nan 0.000 0.481 75 L N 1.277 122.494 121.223 -0.010 0.000 4.107 75 L HA -0.371 3.968 4.340 -0.000 0.000 0.437 75 L C 1.801 178.665 176.870 -0.010 0.000 1.128 75 L CA 0.465 55.299 54.840 -0.010 0.000 0.980 75 L CB -2.164 39.889 42.059 -0.009 0.000 1.878 75 L HN 0.668 nan 8.230 nan 0.000 1.047 76 c N -3.092 115.502 118.600 -0.010 0.000 2.460 76 c HA -0.064 4.506 4.570 -0.000 0.000 0.291 76 c C 1.837 175.921 174.090 -0.011 0.000 1.493 76 c CA 0.730 57.053 56.329 -0.009 0.000 1.748 76 c CB -1.659 40.846 42.510 -0.009 0.000 1.656 76 c HN 0.690 nan 8.230 nan 0.000 0.576 77 N N 0.855 119.548 118.700 -0.012 0.000 2.412 77 N HA -0.062 4.678 4.740 -0.000 0.000 0.184 77 N C 2.114 177.616 175.510 -0.013 0.000 1.101 77 N CA 0.315 53.357 53.050 -0.013 0.000 0.881 77 N CB -0.027 38.450 38.487 -0.016 0.000 0.969 77 N HN 0.817 nan 8.380 nan 0.000 0.459 78 Q N 0.084 119.877 119.800 -0.011 0.000 2.187 78 Q HA 0.031 4.370 4.340 -0.000 0.000 0.199 78 Q C 1.090 177.083 176.000 -0.011 0.000 0.957 78 Q CA 0.505 56.301 55.803 -0.011 0.000 0.857 78 Q CB -0.412 28.320 28.738 -0.010 0.000 0.929 78 Q HN 0.037 nan 8.270 nan 0.000 0.453 79 G N 1.751 110.545 108.800 -0.011 0.000 2.720 79 G HA2 0.086 4.046 3.960 -0.000 0.000 0.237 79 G HA3 0.086 4.046 3.960 -0.000 0.000 0.237 79 G C -0.268 174.625 174.900 -0.011 0.000 1.239 79 G CA -0.311 44.782 45.100 -0.011 0.000 0.847 79 G HN 0.253 nan 8.290 nan 0.000 0.593 80 N N -1.001 117.692 118.700 -0.012 0.000 3.002 80 N HA 0.409 5.149 4.740 -0.000 0.000 0.331 80 N C 0.866 176.369 175.510 -0.012 0.000 1.384 80 N CA -0.629 52.414 53.050 -0.012 0.000 0.780 80 N CB 1.425 39.904 38.487 -0.013 0.000 1.492 80 N HN 0.395 nan 8.380 nan 0.000 0.608 81 S N -0.259 115.434 115.700 -0.012 0.000 2.356 81 S HA 0.324 4.794 4.470 -0.000 0.000 0.179 81 S C 0.929 175.521 174.600 -0.013 0.000 0.940 81 S CA 0.346 58.539 58.200 -0.012 0.000 0.955 81 S CB -0.858 62.336 63.200 -0.010 0.000 0.861 81 S HN 0.896 nan 8.310 nan 0.000 0.527 90 S N -2.282 113.432 115.700 0.025 0.000 2.744 90 S HA 0.754 5.223 4.470 -0.000 0.000 0.284 90 S C -0.430 174.058 174.600 -0.188 0.000 0.979 90 S CA 0.495 58.636 58.200 -0.098 0.000 0.870 90 S CB -0.196 62.933 63.200 -0.119 0.000 1.094 90 S HN 2.300 nan 8.310 nan 0.000 0.458 91 R N 0.780 121.055 120.500 -0.375 0.000 2.514 91 R HA 0.935 5.275 4.340 -0.000 0.000 0.301 91 R C -0.585 175.410 176.300 -0.509 0.000 0.962 91 R CA -0.409 55.526 56.100 -0.276 0.000 0.882 91 R CB 0.077 30.297 30.300 -0.133 0.000 1.143 91 R HN 0.951 nan 8.270 nan 0.000 0.452 92 Y N 0.923 121.228 120.300 0.008 0.000 3.171 92 Y HA 0.509 5.059 4.550 -0.000 0.000 0.271 92 Y C 0.302 176.210 175.900 0.013 0.000 1.865 92 Y CA -0.669 57.435 58.100 0.008 0.000 0.855 92 Y CB 0.188 38.651 38.460 0.005 0.000 1.298 92 Y HN 0.469 nan 8.280 nan 0.000 0.635 93 L N 2.593 123.956 121.223 0.233 0.000 2.534 93 L HA 0.068 4.408 4.340 -0.000 0.000 0.271 93 L C 0.178 177.108 176.870 0.099 0.000 1.178 93 L CA 0.204 55.120 54.840 0.127 0.000 0.907 93 L CB -0.089 42.030 42.059 0.100 0.000 1.164 93 L HN 0.417 nan 8.230 nan 0.000 0.482 94 E N 4.298 124.541 120.200 0.072 0.000 2.257 94 E HA 0.268 4.618 4.350 -0.000 0.000 0.278 94 E C -1.173 175.464 176.600 0.062 0.000 1.049 94 E CA -0.378 56.058 56.400 0.060 0.000 0.876 94 E CB 0.426 30.152 29.700 0.045 0.000 1.035 94 E HN 0.722 nan 8.360 nan 0.000 0.419 95 c N 4.625 123.264 118.600 0.066 0.000 2.889 95 c HA 0.473 5.043 4.570 -0.000 0.000 0.307 95 c C -0.353 173.778 174.090 0.069 0.000 1.251 95 c CA -1.081 55.289 56.329 0.068 0.000 1.593 95 c CB 0.935 43.489 42.510 0.073 0.000 2.104 95 c HN 0.663 nan 8.230 nan 0.000 0.476 96 I N 2.199 122.811 120.570 0.070 0.000 2.634 96 I HA 0.332 4.502 4.170 -0.000 0.000 0.284 96 I C 0.563 176.723 176.117 0.072 0.000 1.124 96 I CA 0.964 62.305 61.300 0.069 0.000 1.417 96 I CB 0.817 38.855 38.000 0.063 0.000 1.396 96 I HN 0.680 nan 8.210 nan 0.000 0.571 97 S N 5.528 121.273 115.700 0.074 0.000 2.557 97 S HA 0.783 5.253 4.470 -0.000 0.000 0.291 97 S C -0.703 173.941 174.600 0.073 0.000 1.116 97 S CA -0.402 57.854 58.200 0.092 0.000 0.992 97 S CB 0.756 64.033 63.200 0.129 0.000 1.028 97 S HN 0.886 nan 8.310 nan 0.000 0.484 98 c N 0.997 119.630 118.600 0.056 0.000 3.306 98 c HA 0.922 5.492 4.570 -0.000 0.000 0.335 98 c C 0.999 175.089 174.090 0.000 0.000 1.382 98 c CA 0.094 56.443 56.329 0.033 0.000 1.254 98 c CB 0.447 42.962 42.510 0.008 0.000 1.555 98 c HN 1.887 nan 8.230 nan 0.000 0.463 99 G N 1.051 109.852 108.800 0.001 0.000 2.179 99 G HA2 0.026 3.985 3.960 -0.000 0.000 0.220 99 G HA3 0.026 3.985 3.960 -0.000 0.000 0.220 99 G C 0.060 174.923 174.900 -0.061 0.000 0.990 99 G CA 0.771 45.855 45.100 -0.026 0.000 0.646 99 G HN 2.258 nan 8.290 nan 0.000 0.517 100 S N -0.283 115.418 115.700 0.001 0.000 2.626 100 S HA 0.633 5.103 4.470 -0.000 0.000 0.257 100 S C 1.589 176.232 174.600 0.072 0.000 1.288 100 S CA 0.860 59.108 58.200 0.080 0.000 0.980 100 S CB 1.507 64.838 63.200 0.219 0.000 0.975 100 S HN 0.895 nan 8.310 nan 0.000 0.577 101 S N 0.211 115.970 115.700 0.097 0.000 2.365 101 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 101 S C 1.539 176.176 174.600 0.062 0.000 1.039 101 S CA 1.772 60.016 58.200 0.074 0.000 1.033 101 S CB -0.923 62.326 63.200 0.082 0.000 0.887 101 S HN 0.784 nan 8.310 nan 0.000 0.447 102 D N 0.469 120.910 120.400 0.069 0.000 2.144 102 D HA -0.025 4.614 4.640 -0.000 0.000 0.200 102 D C 0.679 177.004 176.300 0.042 0.000 0.978 102 D CA 0.898 54.929 54.000 0.051 0.000 0.833 102 D CB 0.038 40.867 40.800 0.048 0.000 0.961 102 D HN 0.449 nan 8.370 nan 0.000 0.470 103 M N -0.362 119.265 119.600 0.046 0.000 2.149 103 M HA 0.340 4.819 4.480 -0.000 0.000 0.273 103 M C -0.524 175.795 176.300 0.033 0.000 0.972 103 M CA -0.754 54.567 55.300 0.035 0.000 0.984 103 M CB 0.944 33.562 32.600 0.029 0.000 1.699 103 M HN -0.239 nan 8.290 nan 0.000 0.462 104 S N 1.647 117.365 115.700 0.030 0.000 2.580 104 S HA 0.180 4.650 4.470 -0.000 0.000 0.266 104 S C 1.077 175.688 174.600 0.018 0.000 1.354 104 S CA -0.075 58.146 58.200 0.034 0.000 1.008 104 S CB 0.757 63.983 63.200 0.042 0.000 0.898 104 S HN 0.896 nan 8.310 nan 0.000 0.555 105 c N 1.753 120.370 118.600 0.028 0.000 2.446 105 c HA 0.156 4.726 4.570 -0.000 0.000 0.279 105 c C 1.253 175.312 174.090 -0.053 0.000 1.366 105 c CA 0.127 56.452 56.329 -0.006 0.000 1.763 105 c CB -1.210 41.313 42.510 0.021 0.000 1.929 105 c HN 0.731 nan 8.230 nan 0.000 0.509 106 E N 0.376 120.550 120.200 -0.044 0.000 2.316 106 E HA 0.163 4.513 4.350 -0.000 0.000 0.275 106 E C 0.805 177.381 176.600 -0.041 0.000 1.029 106 E CA 0.214 56.581 56.400 -0.056 0.000 0.871 106 E CB 0.564 30.241 29.700 -0.039 0.000 1.022 106 E HN 0.452 nan 8.360 nan 0.000 0.418 107 R N 2.118 122.581 120.500 -0.062 0.000 2.096 107 R HA -0.225 4.114 4.340 -0.000 0.000 0.161 107 R C 1.428 177.692 176.300 -0.059 0.000 0.862 107 R CA 1.568 57.640 56.100 -0.046 0.000 1.853 107 R CB -1.819 28.473 30.300 -0.014 0.000 0.810 107 R HN 0.641 nan 8.270 nan 0.000 0.653 108 G N 1.288 110.058 108.800 -0.051 0.000 2.484 108 G HA2 -0.048 3.911 3.960 -0.000 0.000 0.218 108 G HA3 -0.048 3.911 3.960 -0.000 0.000 0.218 108 G C 0.480 175.340 174.900 -0.066 0.000 1.130 108 G CA 0.628 45.708 45.100 -0.034 0.000 0.784 108 G HN 0.322 nan 8.290 nan 0.000 0.543 109 R N -0.978 119.430 120.500 -0.154 0.000 2.734 109 R HA 0.335 4.675 4.340 -0.000 0.000 0.266 109 R C 0.784 176.892 176.300 -0.321 0.000 1.044 109 R CA 0.622 56.580 56.100 -0.238 0.000 1.128 109 R CB 0.002 30.096 30.300 -0.343 0.000 1.010 109 R HN 0.636 nan 8.270 nan 0.000 0.461 110 H N -1.887 117.192 119.070 0.015 0.000 4.668 110 H HA -0.235 4.320 4.556 -0.000 0.000 0.095 110 H C -0.258 175.081 175.328 0.018 0.000 0.599 110 H CA 0.900 56.956 56.048 0.014 0.000 1.148 110 H CB -0.792 28.976 29.762 0.009 0.000 0.502 110 H HN 0.579 nan 8.280 nan 0.000 0.702 111 Q N 2.113 121.975 119.800 0.105 0.000 2.263 111 Q HA 0.262 4.601 4.340 -0.000 0.000 0.289 111 Q C -0.092 175.949 176.000 0.068 0.000 1.061 111 Q CA 0.363 56.208 55.803 0.070 0.000 0.927 111 Q CB 1.209 29.975 28.738 0.047 0.000 1.154 111 Q HN 0.181 nan 8.270 nan 0.000 0.378 112 S N 2.332 118.069 115.700 0.060 0.000 2.638 112 S HA 0.769 5.239 4.470 -0.000 0.000 0.298 112 S C -1.427 173.204 174.600 0.053 0.000 1.111 112 S CA -0.758 57.477 58.200 0.058 0.000 1.027 112 S CB 0.936 64.165 63.200 0.050 0.000 1.064 112 S HN 0.450 nan 8.310 nan 0.000 0.525 113 L N 2.640 123.898 121.223 0.058 0.000 2.513 113 L HA 0.516 4.856 4.340 -0.000 0.000 0.261 113 L C -1.382 175.525 176.870 0.061 0.000 0.945 113 L CA -0.127 54.747 54.840 0.057 0.000 0.848 113 L CB 2.048 44.150 42.059 0.071 0.000 1.334 113 L HN 0.682 nan 8.230 nan 0.000 0.407 114 Q N 3.558 123.391 119.800 0.055 0.000 2.296 114 Q HA 0.442 4.781 4.340 -0.000 0.000 0.257 114 Q C -0.702 175.356 176.000 0.098 0.000 0.942 114 Q CA -0.679 55.165 55.803 0.068 0.000 0.939 114 Q CB 1.245 30.007 28.738 0.040 0.000 1.198 114 Q HN 0.760 nan 8.270 nan 0.000 0.429 115 c N 2.071 120.747 118.600 0.128 0.000 2.679 115 c HA 0.069 4.639 4.570 -0.000 0.000 0.417 115 c C 1.493 175.732 174.090 0.249 0.000 1.302 115 c CA -0.145 56.270 56.329 0.145 0.000 1.973 115 c CB -0.156 42.423 42.510 0.114 0.000 2.715 115 c HN 0.902 nan 8.230 nan 0.000 0.628 116 R N 0.265 120.881 120.500 0.194 0.000 2.397 116 R HA 0.167 4.507 4.340 -0.000 0.000 0.241 116 R C -0.120 176.294 176.300 0.189 0.000 0.914 116 R CA 0.191 56.451 56.100 0.267 0.000 1.071 116 R CB 0.321 30.706 30.300 0.141 0.000 1.116 116 R HN 0.658 nan 8.270 nan 0.000 0.524 117 S N 0.655 116.313 115.700 -0.071 0.000 2.521 117 S HA 0.252 4.721 4.470 -0.000 0.000 0.295 117 S C -2.127 172.055 174.600 -0.697 0.000 1.098 117 S CA -1.308 56.668 58.200 -0.373 0.000 0.999 117 S CB 2.150 65.228 63.200 -0.203 0.000 1.034 117 S HN -0.067 nan 8.310 nan 0.000 0.483 118 P HA -0.089 nan 4.420 nan 0.000 0.222 118 P C 0.372 177.466 177.300 -0.343 0.000 1.147 118 P CA 1.113 63.740 63.100 -0.789 0.000 0.790 118 P CB 0.229 31.579 31.700 -0.583 0.000 0.780 119 E N -0.255 119.756 120.200 -0.314 0.000 2.299 119 E HA 0.004 4.354 4.350 -0.000 0.000 0.193 119 E C 0.587 177.142 176.600 -0.075 0.000 0.998 119 E CA 0.147 56.408 56.400 -0.231 0.000 0.851 119 E CB -0.433 28.976 29.700 -0.484 0.000 0.795 119 E HN 0.449 nan 8.360 nan 0.000 0.492 120 E N 1.429 121.583 120.200 -0.077 0.000 2.442 120 E HA 0.016 4.366 4.350 -0.000 0.000 0.262 120 E C -0.073 176.558 176.600 0.053 0.000 1.004 120 E CA 0.423 56.843 56.400 0.033 0.000 0.928 120 E CB 0.504 30.215 29.700 0.018 0.000 0.937 120 E HN 0.152 nan 8.360 nan 0.000 0.446 121 Q N 0.902 120.747 119.800 0.076 0.000 2.495 121 Q HA 0.386 4.726 4.340 -0.000 0.000 0.283 121 Q C -0.960 175.074 176.000 0.057 0.000 1.097 121 Q CA -0.977 54.862 55.803 0.061 0.000 0.836 121 Q CB 1.860 30.631 28.738 0.055 0.000 1.426 121 Q HN 0.550 nan 8.270 nan 0.000 0.459 122 c N 1.433 120.066 118.600 0.055 0.000 2.527 122 c HA 0.466 5.035 4.570 -0.000 0.000 0.396 122 c C -0.009 174.112 174.090 0.051 0.000 1.289 122 c CA -0.446 55.918 56.329 0.058 0.000 2.047 122 c CB -0.765 41.780 42.510 0.059 0.000 2.568 122 c HN 0.509 nan 8.230 nan 0.000 0.573 123 L N 2.495 123.751 121.223 0.055 0.000 2.362 123 L HA 0.511 4.851 4.340 -0.000 0.000 0.271 123 L C -0.840 176.065 176.870 0.057 0.000 1.002 123 L CA -0.102 54.766 54.840 0.047 0.000 0.818 123 L CB 1.887 43.969 42.059 0.037 0.000 1.298 123 L HN 0.619 nan 8.230 nan 0.000 0.420 124 D N 1.889 122.332 120.400 0.071 0.000 2.696 124 D HA 0.431 5.070 4.640 -0.000 0.000 0.251 124 D C -1.432 174.927 176.300 0.098 0.000 1.188 124 D CA -0.128 53.924 54.000 0.087 0.000 0.876 124 D CB 2.333 43.200 40.800 0.111 0.000 1.334 124 D HN 0.170 nan 8.370 nan 0.000 0.540 125 V N 4.702 124.653 119.914 0.062 0.000 2.487 125 V HA 0.782 4.902 4.120 -0.000 0.000 0.298 125 V C -1.332 174.778 176.094 0.027 0.000 1.028 125 V CA -0.555 61.767 62.300 0.037 0.000 0.860 125 V CB 1.519 33.334 31.823 -0.014 0.000 0.991 125 V HN 0.377 nan 8.190 nan 0.000 0.427 126 V N 5.590 125.509 119.914 0.010 0.000 2.680 126 V HA 0.855 4.975 4.120 -0.000 0.000 0.309 126 V C -0.354 175.591 176.094 -0.248 0.000 1.052 126 V CA 0.207 62.473 62.300 -0.055 0.000 0.908 126 V CB 2.389 34.271 31.823 0.097 0.000 1.001 126 V HN 1.022 nan 8.190 nan 0.000 0.431 127 T N 5.434 119.785 114.554 -0.339 0.000 2.881 127 T HA 0.469 4.819 4.350 -0.000 0.000 0.291 127 T C -1.348 173.047 174.700 -0.507 0.000 0.990 127 T CA -0.096 61.700 62.100 -0.507 0.000 0.976 127 T CB 0.543 69.120 68.868 -0.485 0.000 0.970 127 T HN 0.999 nan 8.240 nan 0.000 0.438 128 H N 1.807 120.576 119.070 -0.502 0.000 2.547 128 H HA 0.452 5.008 4.556 -0.000 0.000 0.342 128 H C -1.128 174.042 175.328 -0.262 0.000 1.048 128 H CA -0.630 55.322 56.048 -0.159 0.000 1.204 128 H CB 0.844 30.725 29.762 0.198 0.000 1.493 128 H HN 0.506 nan 8.280 nan 0.000 0.511 129 W N 7.560 128.704 121.300 -0.260 0.000 2.316 129 W HA 0.277 4.936 4.660 -0.001 0.000 0.308 129 W C -0.604 175.829 176.519 -0.142 0.000 1.106 129 W CA -0.765 56.519 57.345 -0.102 0.000 1.262 129 W CB 0.489 29.909 29.460 -0.067 0.000 1.233 129 W HN 0.516 nan 8.180 nan 0.000 0.447 130 I N 3.769 124.518 120.570 0.299 0.000 2.452 130 I HA 0.186 4.355 4.170 -0.000 0.000 0.287 130 I C 0.694 176.951 176.117 0.234 0.000 1.079 130 I CA 0.373 61.883 61.300 0.349 0.000 1.387 130 I CB -0.075 38.102 38.000 0.294 0.000 1.404 130 I HN 0.457 nan 8.210 nan 0.000 0.522 138 P HA 0.305 nan 4.420 nan 0.000 0.193 138 P C -0.085 177.133 177.300 -0.137 0.000 1.168 138 P CA 0.462 63.541 63.100 -0.036 0.000 0.844 138 P CB 0.538 32.255 31.700 0.028 0.000 0.699 139 K N -0.778 119.474 120.400 -0.247 0.000 2.359 139 K HA 0.293 4.613 4.320 -0.000 0.000 0.261 139 K C -0.796 175.669 176.600 -0.226 0.000 1.050 139 K CA -0.542 55.462 56.287 -0.473 0.000 1.053 139 K CB -0.036 31.705 32.500 -1.265 0.000 1.492 139 K HN -0.073 nan 8.250 nan 0.000 0.640 140 D N 1.784 122.021 120.400 -0.273 0.000 2.564 140 D HA 0.129 4.768 4.640 -0.000 0.000 0.226 140 D C -1.374 175.136 176.300 0.350 0.000 1.149 140 D CA -0.083 53.944 54.000 0.045 0.000 0.994 140 D CB -0.053 40.749 40.800 0.004 0.000 1.029 140 D HN 0.242 nan 8.370 nan 0.000 0.517 141 D N 1.650 122.253 120.400 0.338 0.000 2.982 141 D HA -0.146 4.494 4.640 -0.000 0.000 0.222 141 D C 0.313 176.553 176.300 -0.100 0.000 1.124 141 D CA 0.841 54.922 54.000 0.136 0.000 0.810 141 D CB 0.389 41.269 40.800 0.134 0.000 1.152 141 D HN 0.209 nan 8.370 nan 0.000 0.538 142 R N 2.469 122.790 120.500 -0.299 0.000 2.562 142 R HA 0.492 4.831 4.340 -0.000 0.000 0.298 142 R C -1.117 174.807 176.300 -0.627 0.000 0.961 142 R CA -0.783 55.120 56.100 -0.329 0.000 0.881 142 R CB 0.806 31.052 30.300 -0.090 0.000 1.159 142 R HN 0.515 nan 8.270 nan 0.000 0.450 143 H N 3.499 122.571 119.070 0.003 0.000 2.840 143 H HA 0.400 4.956 4.556 -0.000 0.000 0.340 143 H C -1.366 173.933 175.328 -0.048 0.000 1.004 143 H CA -0.702 55.337 56.048 -0.015 0.000 1.288 143 H CB 1.961 31.725 29.762 0.004 0.000 1.607 143 H HN 0.335 nan 8.280 nan 0.000 0.522 144 L N 2.787 124.026 121.223 0.027 0.000 2.408 144 L HA 0.635 4.974 4.340 -0.000 0.000 0.268 144 L C -1.173 175.685 176.870 -0.020 0.000 0.986 144 L CA -0.383 54.419 54.840 -0.063 0.000 0.820 144 L CB 1.661 43.613 42.059 -0.178 0.000 1.303 144 L HN 0.618 nan 8.230 nan 0.000 0.411 145 R N 2.981 123.471 120.500 -0.017 0.000 2.750 145 R HA 0.933 5.273 4.340 -0.000 0.000 0.281 145 R C -0.605 175.732 176.300 0.062 0.000 0.972 145 R CA -0.495 55.622 56.100 0.028 0.000 0.912 145 R CB 2.162 32.485 30.300 0.039 0.000 1.187 145 R HN 0.908 nan 8.270 nan 0.000 0.464 146 G N 0.385 109.239 108.800 0.090 0.000 2.392 146 G HA2 0.227 4.187 3.960 -0.000 0.000 0.260 146 G HA3 0.227 4.187 3.960 -0.000 0.000 0.260 146 G C -1.484 173.483 174.900 0.112 0.000 1.226 146 G CA -0.524 44.660 45.100 0.138 0.000 0.913 146 G HN 0.604 nan 8.290 nan 0.000 0.483 147 c N 0.030 118.703 118.600 0.122 0.000 2.391 147 c HA 1.013 5.583 4.570 -0.000 0.000 0.339 147 c C 0.754 174.896 174.090 0.087 0.000 1.205 147 c CA 0.665 57.050 56.329 0.093 0.000 1.937 147 c CB 0.506 43.068 42.510 0.087 0.000 2.341 147 c HN 1.486 nan 8.230 nan 0.000 0.516 148 G N 0.705 109.546 108.800 0.069 0.000 2.579 148 G HA2 0.503 4.463 3.960 -0.000 0.000 0.292 148 G HA3 0.503 4.463 3.960 -0.000 0.000 0.292 148 G C -2.221 172.725 174.900 0.078 0.000 1.484 148 G CA -0.378 44.756 45.100 0.057 0.000 0.813 148 G HN 0.671 nan 8.290 nan 0.000 0.515 149 Y N 1.903 122.161 120.300 -0.071 0.000 2.345 149 Y HA 0.703 5.253 4.550 -0.000 0.000 0.331 149 Y C -1.084 174.726 175.900 -0.151 0.000 0.959 149 Y CA -1.106 56.937 58.100 -0.095 0.000 1.204 149 Y CB 0.898 39.308 38.460 -0.084 0.000 1.135 149 Y HN 0.378 nan 8.280 nan 0.000 0.477 150 L N 8.323 129.083 121.223 -0.772 0.000 2.354 150 L HA 0.577 4.916 4.340 -0.000 0.000 0.269 150 L C -2.350 173.982 176.870 -0.895 0.000 1.005 150 L CA -2.640 51.697 54.840 -0.840 0.000 0.819 150 L CB 1.597 43.224 42.059 -0.720 0.000 1.311 150 L HN 0.590 nan 8.230 nan 0.000 0.423 151 P HA 0.199 nan 4.420 nan 0.000 0.271 151 P C 0.506 177.522 177.300 -0.474 0.000 1.218 151 P CA 0.245 63.068 63.100 -0.463 0.000 0.780 151 P CB 0.871 32.413 31.700 -0.263 0.000 0.901 152 G N 0.917 109.550 108.800 -0.279 0.000 2.182 152 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.248 152 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.248 152 G C -0.066 174.756 174.900 -0.130 0.000 1.042 152 G CA -0.287 44.706 45.100 -0.179 0.000 0.775 152 G HN 0.699 nan 8.290 nan 0.000 0.501 153 c N 1.004 119.527 118.600 -0.128 0.000 2.529 153 c HA 0.840 5.409 4.570 -0.000 0.000 0.329 153 c C -1.235 172.847 174.090 -0.014 0.000 1.194 153 c CA -1.212 55.071 56.329 -0.076 0.000 1.779 153 c CB 1.718 44.161 42.510 -0.112 0.000 2.322 153 c HN 0.534 nan 8.230 nan 0.000 0.500 154 P HA 0.606 nan 4.420 nan 0.000 0.276 154 P C -0.272 177.030 177.300 0.002 0.000 1.244 154 P CA 0.407 63.510 63.100 0.004 0.000 0.801 154 P CB 1.120 32.834 31.700 0.023 0.000 1.006 155 G N -0.280 108.520 108.800 -0.000 0.000 2.315 155 G HA2 0.420 4.380 3.960 -0.000 0.000 0.294 155 G HA3 0.420 4.380 3.960 -0.000 0.000 0.294 155 G C -1.775 173.115 174.900 -0.017 0.000 1.300 155 G CA -0.592 44.509 45.100 0.002 0.000 0.843 155 G HN 0.465 nan 8.290 nan 0.000 0.527 156 S N 0.022 115.705 115.700 -0.028 0.000 2.473 156 S HA 0.763 5.233 4.470 -0.000 0.000 0.307 156 S C -0.546 173.904 174.600 -0.250 0.000 1.094 156 S CA -0.808 57.317 58.200 -0.125 0.000 1.070 156 S CB 1.560 64.809 63.200 0.081 0.000 1.019 156 S HN 0.681 nan 8.310 nan 0.000 0.480 157 N N 0.307 118.692 118.700 -0.526 0.000 2.242 157 N HA 0.881 5.621 4.740 -0.000 0.000 0.292 157 N C -0.366 174.766 175.510 -0.631 0.000 1.125 157 N CA -0.850 51.965 53.050 -0.392 0.000 0.783 157 N CB 2.202 40.544 38.487 -0.242 0.000 1.558 157 N HN 0.856 nan 8.380 nan 0.000 0.472 158 G N -0.426 108.235 108.800 -0.232 0.000 2.368 158 G HA2 0.459 4.419 3.960 -0.000 0.000 0.293 158 G HA3 0.459 4.419 3.960 -0.000 0.000 0.293 158 G C -2.351 172.728 174.900 0.298 0.000 1.467 158 G CA -0.785 44.307 45.100 -0.013 0.000 0.804 158 G HN 0.435 nan 8.290 nan 0.000 0.535 159 F N 1.791 121.900 119.950 0.264 0.000 2.565 159 F HA 0.836 5.363 4.527 -0.000 0.000 0.313 159 F C -0.576 175.542 175.800 0.530 0.000 1.091 159 F CA -0.740 57.483 58.000 0.372 0.000 0.915 159 F CB 2.096 41.352 39.000 0.428 0.000 1.208 159 F HN 0.873 nan 8.300 nan 0.000 0.453 160 H N 3.049 121.679 119.070 -0.735 0.000 2.961 160 H HA 0.612 5.167 4.556 -0.000 0.000 0.371 160 H C -1.806 172.933 175.328 -0.981 0.000 1.190 160 H CA -0.895 54.718 56.048 -0.725 0.000 1.138 160 H CB 1.748 31.414 29.762 -0.160 0.000 1.816 160 H HN 0.766 nan 8.280 nan 0.000 0.551 161 N N 0.835 119.222 118.700 -0.521 0.000 3.479 161 N HA 0.103 4.842 4.740 -0.000 0.000 0.336 161 N C 0.016 175.537 175.510 0.019 0.000 1.623 161 N CA -0.748 52.158 53.050 -0.241 0.000 0.759 161 N CB -0.022 38.452 38.487 -0.021 0.000 2.016 161 N HN 0.448 nan 8.380 nan 0.000 0.637 162 N N -0.915 117.843 118.700 0.095 0.000 2.459 162 N HA 0.028 4.768 4.740 -0.000 0.000 0.181 162 N C -0.145 175.476 175.510 0.185 0.000 1.046 162 N CA 0.935 54.086 53.050 0.170 0.000 0.904 162 N CB -0.040 38.614 38.487 0.279 0.000 0.964 162 N HN 0.442 nan 8.380 nan 0.000 0.444 163 D N -1.716 118.806 120.400 0.203 0.000 2.394 163 D HA 0.071 4.710 4.640 -0.000 0.000 0.226 163 D C -0.057 176.407 176.300 0.273 0.000 0.990 163 D CA 0.758 54.911 54.000 0.255 0.000 0.902 163 D CB 0.546 41.517 40.800 0.284 0.000 1.038 163 D HN 0.164 nan 8.370 nan 0.000 0.499 164 T N -0.435 114.266 114.554 0.244 0.000 2.887 164 T HA 0.564 4.914 4.350 -0.000 0.000 0.288 164 T C -0.819 173.955 174.700 0.123 0.000 1.021 164 T CA -0.792 61.376 62.100 0.112 0.000 1.000 164 T CB 2.308 71.325 68.868 0.250 0.000 1.034 164 T HN -0.005 nan 8.240 nan 0.000 0.467 165 F N 2.473 122.246 119.950 -0.295 0.000 2.617 165 F HA 0.452 4.979 4.527 -0.000 0.000 0.325 165 F C -1.010 174.589 175.800 -0.336 0.000 1.179 165 F CA -0.736 57.158 58.000 -0.176 0.000 0.965 165 F CB 1.117 40.075 39.000 -0.070 0.000 1.232 165 F HN 0.627 nan 8.300 nan 0.000 0.461 166 H N 6.288 125.228 119.070 -0.217 0.000 2.524 166 H HA 0.500 5.056 4.556 -0.000 0.000 0.353 166 H C -1.659 173.456 175.328 -0.354 0.000 1.136 166 H CA -0.746 55.081 56.048 -0.369 0.000 1.193 166 H CB 2.633 32.265 29.762 -0.216 0.000 1.558 166 H HN 0.731 nan 8.280 nan 0.000 0.515 167 F N 1.996 121.698 119.950 -0.414 0.000 2.628 167 F HA 0.428 4.955 4.527 -0.000 0.000 0.309 167 F C -1.776 173.940 175.800 -0.140 0.000 1.108 167 F CA -0.733 57.108 58.000 -0.265 0.000 0.971 167 F CB 1.812 40.592 39.000 -0.366 0.000 1.279 167 F HN 0.380 nan 8.300 nan 0.000 0.441 168 L N 6.526 127.498 121.223 -0.418 0.000 2.482 168 L HA 0.523 4.862 4.340 -0.000 0.000 0.269 168 L C -1.689 175.016 176.870 -0.275 0.000 0.967 168 L CA -0.457 54.268 54.840 -0.192 0.000 0.851 168 L CB 1.490 43.460 42.059 -0.148 0.000 1.242 168 L HN 0.689 nan 8.230 nan 0.000 0.404 169 K N 4.055 124.461 120.400 0.011 0.000 2.207 169 K HA 0.795 5.114 4.320 -0.000 0.000 0.255 169 K C -1.108 175.515 176.600 0.037 0.000 0.941 169 K CA -0.770 55.549 56.287 0.054 0.000 0.825 169 K CB 1.819 34.470 32.500 0.252 0.000 1.119 169 K HN 0.554 nan 8.250 nan 0.000 0.430 170 c N -0.150 118.459 118.600 0.015 0.000 2.626 170 c HA 0.882 5.452 4.570 -0.000 0.000 0.310 170 c C 0.020 174.126 174.090 0.027 0.000 1.191 170 c CA -0.943 55.394 56.329 0.014 0.000 1.517 170 c CB -0.110 42.386 42.510 -0.024 0.000 2.102 170 c HN 1.136 nan 8.230 nan 0.000 0.479 171 c N 2.236 120.858 118.600 0.037 0.000 3.291 171 c HA 0.867 5.436 4.570 -0.000 0.000 0.316 171 c C -0.375 173.741 174.090 0.042 0.000 1.391 171 c CA -0.425 55.929 56.329 0.041 0.000 1.394 171 c CB 1.643 44.183 42.510 0.050 0.000 1.744 171 c HN 1.035 nan 8.230 nan 0.000 0.461 172 N N 0.222 118.947 118.700 0.041 0.000 2.416 172 N HA 0.300 5.039 4.740 -0.000 0.000 0.267 172 N C -0.221 175.314 175.510 0.042 0.000 1.294 172 N CA 0.176 53.251 53.050 0.042 0.000 0.891 172 N CB 0.262 38.773 38.487 0.040 0.000 1.238 172 N HN 1.070 nan 8.380 nan 0.000 0.508 173 T N -3.887 110.692 114.554 0.042 0.000 2.930 173 T HA 0.477 4.827 4.350 -0.000 0.000 0.290 173 T C -0.165 174.561 174.700 0.043 0.000 1.052 173 T CA -0.597 61.527 62.100 0.040 0.000 1.017 173 T CB 0.965 69.854 68.868 0.035 0.000 1.137 173 T HN 0.016 nan 8.240 nan 0.000 0.511 174 T N 2.470 117.048 114.554 0.041 0.000 2.829 174 T HA 0.194 4.544 4.350 -0.000 0.000 0.293 174 T C 0.650 175.376 174.700 0.042 0.000 0.970 174 T CA -0.038 62.087 62.100 0.042 0.000 1.168 174 T CB -0.151 68.737 68.868 0.035 0.000 0.911 174 T HN 0.846 nan 8.240 nan 0.000 0.535 175 K N -0.172 120.257 120.400 0.049 0.000 3.426 175 K HA -0.263 4.057 4.320 -0.000 0.000 0.315 175 K C 1.775 178.407 176.600 0.054 0.000 1.293 175 K CA 0.895 57.215 56.287 0.054 0.000 0.955 175 K CB -2.387 30.143 32.500 0.051 0.000 1.238 175 K HN 0.954 nan 8.250 nan 0.000 0.441 176 c N -0.290 118.339 118.600 0.050 0.000 2.403 176 c HA -0.163 4.406 4.570 -0.000 0.000 0.282 176 c C 1.948 176.071 174.090 0.054 0.000 1.297 176 c CA 1.446 57.805 56.329 0.049 0.000 1.785 176 c CB -1.207 41.332 42.510 0.049 0.000 1.963 176 c HN 0.626 nan 8.230 nan 0.000 0.507 177 N N 0.908 119.643 118.700 0.058 0.000 2.314 177 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 177 N C 0.967 176.510 175.510 0.055 0.000 1.007 177 N CA 1.052 54.137 53.050 0.059 0.000 0.883 177 N CB -0.132 38.392 38.487 0.061 0.000 0.969 177 N HN 0.790 nan 8.380 nan 0.000 0.441 178 E N -1.261 118.975 120.200 0.060 0.000 2.855 178 E HA 0.394 4.744 4.350 -0.000 0.000 0.259 178 E C 0.345 176.975 176.600 0.049 0.000 1.390 178 E CA 0.241 56.683 56.400 0.070 0.000 1.069 178 E CB 0.674 30.433 29.700 0.098 0.000 1.172 178 E HN 0.296 nan 8.360 nan 0.000 0.668 179 G N 0.118 108.953 108.800 0.057 0.000 2.592 179 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.684 179 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.684 179 G C -2.622 172.277 174.900 -0.003 0.000 1.291 179 G CA -0.565 44.554 45.100 0.031 0.000 0.891 179 G HN 0.481 nan 8.290 nan 0.000 0.544 180 P HA 0.506 nan 4.420 nan 0.000 0.282 180 P C -0.024 177.230 177.300 -0.076 0.000 1.286 180 P CA -0.532 62.536 63.100 -0.052 0.000 0.777 180 P CB 0.549 32.220 31.700 -0.050 0.000 1.184 181 I N 0.146 120.649 120.570 -0.112 0.000 2.496 181 I HA 0.071 4.241 4.170 -0.000 0.000 0.285 181 I C -0.062 175.980 176.117 -0.125 0.000 1.080 181 I CA -0.927 60.283 61.300 -0.150 0.000 1.404 181 I CB -0.411 37.416 38.000 -0.287 0.000 1.403 181 I HN 0.100 nan 8.210 nan 0.000 0.539 182 L N 8.705 129.868 121.223 -0.100 0.000 2.565 182 L HA 0.193 4.533 4.340 -0.000 0.000 0.275 182 L C -0.172 176.670 176.870 -0.047 0.000 1.137 182 L CA 0.683 55.458 54.840 -0.108 0.000 0.915 182 L CB -0.478 41.477 42.059 -0.172 0.000 1.232 182 L HN 0.528 nan 8.230 nan 0.000 0.473 183 E N 4.567 124.685 120.200 -0.135 0.000 2.166 183 E HA 0.058 4.408 4.350 -0.000 0.000 0.275 183 E C 0.695 177.071 176.600 -0.373 0.000 0.941 183 E CA -0.605 55.671 56.400 -0.206 0.000 0.784 183 E CB 2.082 31.655 29.700 -0.212 0.000 1.115 183 E HN 0.566 nan 8.360 nan 0.000 0.399 184 L N 3.730 124.557 121.223 -0.660 0.000 1.990 184 L HA -0.281 4.058 4.340 -0.000 0.000 0.213 184 L C 2.273 178.797 176.870 -0.577 0.000 1.072 184 L CA 2.473 56.709 54.840 -1.007 0.000 0.755 184 L CB -0.444 40.842 42.059 -1.288 0.000 0.889 184 L HN 0.698 nan 8.230 nan 0.000 0.432 185 E N -0.246 119.707 120.200 -0.412 0.000 2.187 185 E HA -0.282 4.068 4.350 -0.000 0.000 0.199 185 E C 1.452 177.917 176.600 -0.226 0.000 1.004 185 E CA 1.769 58.007 56.400 -0.271 0.000 0.813 185 E CB -0.385 29.196 29.700 -0.198 0.000 0.736 185 E HN 0.597 nan 8.360 nan 0.000 0.468 186 N N 0.041 118.602 118.700 -0.233 0.000 2.501 186 N HA 0.041 4.781 4.740 -0.000 0.000 0.195 186 N C -0.654 174.750 175.510 -0.178 0.000 1.213 186 N CA 0.480 53.423 53.050 -0.178 0.000 0.864 186 N CB 0.022 38.413 38.487 -0.160 0.000 0.999 186 N HN 0.238 nan 8.380 nan 0.000 0.454 187 L N 1.505 122.598 121.223 -0.218 0.000 2.329 187 L HA 0.454 4.793 4.340 -0.000 0.000 0.279 187 L C -2.084 174.697 176.870 -0.150 0.000 1.014 187 L CA -1.895 52.830 54.840 -0.192 0.000 0.814 187 L CB 2.166 44.067 42.059 -0.264 0.000 1.257 187 L HN -0.134 nan 8.230 nan 0.000 0.424 188 P HA 0.132 nan 4.420 nan 0.000 0.276 188 P C -1.190 176.071 177.300 -0.064 0.000 1.244 188 P CA -0.621 62.435 63.100 -0.073 0.000 0.801 188 P CB 0.676 32.347 31.700 -0.048 0.000 1.006 189 Q N 1.165 120.936 119.800 -0.048 0.000 2.364 189 Q HA 0.039 4.379 4.340 -0.000 0.000 0.267 189 Q C 0.911 176.904 176.000 -0.012 0.000 0.999 189 Q CA 0.175 55.962 55.803 -0.027 0.000 0.886 189 Q CB 0.157 28.882 28.738 -0.023 0.000 1.243 189 Q HN 0.428 nan 8.270 nan 0.000 0.415 190 N N 0.663 119.365 118.700 0.005 0.000 2.251 190 N HA 0.130 4.869 4.740 -0.000 0.000 0.217 190 N C 0.370 175.886 175.510 0.009 0.000 1.124 190 N CA 0.295 53.352 53.050 0.012 0.000 0.843 190 N CB 0.761 39.265 38.487 0.027 0.000 1.024 190 N HN 0.762 nan 8.380 nan 0.000 0.501 191 G N 0.484 109.286 108.800 0.002 0.000 2.221 191 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.265 191 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.265 191 G C -0.208 174.691 174.900 -0.002 0.000 1.041 191 G CA 0.279 45.378 45.100 -0.003 0.000 0.807 191 G HN 0.701 nan 8.290 nan 0.000 0.502 192 R N -0.195 120.306 120.500 0.002 0.000 2.562 192 R HA 0.695 5.035 4.340 -0.000 0.000 0.298 192 R C -0.368 175.919 176.300 -0.022 0.000 0.961 192 R CA -0.582 55.517 56.100 -0.003 0.000 0.881 192 R CB 1.047 31.356 30.300 0.015 0.000 1.159 192 R HN 0.292 nan 8.270 nan 0.000 0.450 193 Q N 2.958 122.729 119.800 -0.049 0.000 2.330 193 Q HA 0.511 4.851 4.340 -0.000 0.000 0.269 193 Q C -1.217 174.702 176.000 -0.135 0.000 1.022 193 Q CA -0.722 55.023 55.803 -0.097 0.000 0.796 193 Q CB 2.134 30.799 28.738 -0.122 0.000 1.271 193 Q HN 0.634 nan 8.270 nan 0.000 0.450 194 c N 2.006 120.518 118.600 -0.148 0.000 2.614 194 c HA 0.508 5.077 4.570 -0.000 0.000 0.320 194 c C -0.634 173.343 174.090 -0.188 0.000 1.200 194 c CA -0.918 55.336 56.329 -0.125 0.000 1.700 194 c CB 0.712 43.188 42.510 -0.056 0.000 2.275 194 c HN 0.738 nan 8.230 nan 0.000 0.492 195 Y N 1.085 121.384 120.300 -0.001 0.000 2.397 195 Y HA 0.376 4.926 4.550 -0.000 0.000 0.335 195 Y C 0.949 176.818 175.900 -0.052 0.000 1.213 195 Y CA 0.720 58.811 58.100 -0.014 0.000 1.391 195 Y CB 0.725 39.182 38.460 -0.005 0.000 1.293 195 Y HN 0.622 nan 8.280 nan 0.000 0.557 196 S N 2.717 118.438 115.700 0.036 0.000 2.532 196 S HA 0.823 5.293 4.470 -0.000 0.000 0.299 196 S C -0.894 173.570 174.600 -0.228 0.000 1.105 196 S CA -0.389 57.766 58.200 -0.075 0.000 1.018 196 S CB 0.070 63.231 63.200 -0.066 0.000 1.021 196 S HN 0.965 nan 8.310 nan 0.000 0.483 197 c N 2.825 121.347 118.600 -0.130 0.000 3.259 197 c HA 0.890 5.460 4.570 -0.000 0.000 0.344 197 c C -1.805 172.220 174.090 -0.109 0.000 1.401 197 c CA -0.922 55.293 56.329 -0.190 0.000 1.219 197 c CB 0.731 43.101 42.510 -0.234 0.000 1.521 197 c HN 1.160 nan 8.230 nan 0.000 0.455 198 K N 1.608 121.906 120.400 -0.169 0.000 2.571 198 K HA 0.648 4.967 4.320 -0.000 0.000 0.252 198 K C -0.270 176.122 176.600 -0.345 0.000 0.956 198 K CA 0.610 56.795 56.287 -0.170 0.000 0.822 198 K CB 1.343 33.882 32.500 0.066 0.000 1.286 198 K HN 2.814 nan 8.250 nan 0.000 0.439 199 G N 2.361 110.772 108.800 -0.648 0.000 2.291 199 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.249 199 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.249 199 G C -1.640 172.940 174.900 -0.534 0.000 1.340 199 G CA -0.818 43.895 45.100 -0.645 0.000 1.017 199 G HN 0.587 nan 8.290 nan 0.000 0.470 200 Q N -0.324 119.388 119.800 -0.145 0.000 2.194 200 Q HA 0.657 4.997 4.340 -0.000 0.000 0.245 200 Q C 1.284 177.247 176.000 -0.063 0.000 0.993 200 Q CA -0.302 55.492 55.803 -0.016 0.000 0.930 200 Q CB 1.645 30.483 28.738 0.165 0.000 1.238 200 Q HN 0.412 nan 8.270 nan 0.000 0.486 201 S N -0.016 115.670 115.700 -0.024 0.000 2.392 201 S HA -0.167 4.303 4.470 -0.000 0.000 0.232 201 S C 1.279 175.882 174.600 0.004 0.000 1.041 201 S CA 2.079 60.272 58.200 -0.012 0.000 1.026 201 S CB -0.145 63.054 63.200 -0.002 0.000 0.845 201 S HN 0.635 nan 8.310 nan 0.000 0.465 202 T N -0.932 113.638 114.554 0.026 0.000 3.001 202 T HA 0.131 4.481 4.350 -0.000 0.000 0.251 202 T C 0.216 174.956 174.700 0.067 0.000 1.040 202 T CA -0.025 62.098 62.100 0.038 0.000 0.985 202 T CB 0.114 69.008 68.868 0.044 0.000 1.011 202 T HN 0.630 nan 8.240 nan 0.000 0.509 203 H N -0.485 118.572 119.070 -0.023 0.000 2.589 203 H HA 0.571 5.127 4.556 -0.000 0.000 0.335 203 H C 1.122 176.421 175.328 -0.047 0.000 1.019 203 H CA 0.145 56.180 56.048 -0.023 0.000 1.213 203 H CB 0.968 30.727 29.762 -0.006 0.000 1.472 203 H HN 0.090 nan 8.280 nan 0.000 0.508 204 G N 2.481 111.016 108.800 -0.443 0.000 2.451 204 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.253 204 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.253 204 G C 1.089 175.774 174.900 -0.358 0.000 1.033 204 G CA 0.721 45.527 45.100 -0.489 0.000 0.633 204 G HN 0.725 nan 8.290 nan 0.000 0.537 205 c N 1.541 119.947 118.600 -0.324 0.000 2.994 205 c HA 0.689 5.258 4.570 -0.000 0.000 0.284 205 c C 1.626 175.646 174.090 -0.117 0.000 1.404 205 c CA 0.039 56.237 56.329 -0.219 0.000 1.775 205 c CB -0.960 41.412 42.510 -0.231 0.000 2.458 205 c HN 0.793 nan 8.230 nan 0.000 0.593 206 S N 0.149 115.773 115.700 -0.126 0.000 2.596 206 S HA 0.102 4.572 4.470 -0.000 0.000 0.260 206 S C 1.488 175.933 174.600 -0.258 0.000 1.336 206 S CA 0.322 58.464 58.200 -0.096 0.000 0.993 206 S CB 0.883 64.040 63.200 -0.072 0.000 0.923 206 S HN 0.487 nan 8.310 nan 0.000 0.567 207 S N 1.468 116.957 115.700 -0.353 0.000 2.354 207 S HA -0.170 4.300 4.470 -0.000 0.000 0.219 207 S C 1.694 176.104 174.600 -0.317 0.000 1.035 207 S CA 1.784 59.622 58.200 -0.603 0.000 1.037 207 S CB -0.688 62.286 63.200 -0.377 0.000 0.956 207 S HN 0.915 nan 8.310 nan 0.000 0.428 208 E N 0.651 120.754 120.200 -0.162 0.000 2.515 208 E HA -0.072 4.277 4.350 -0.000 0.000 0.201 208 E C 1.137 177.717 176.600 -0.033 0.000 1.071 208 E CA 0.614 56.972 56.400 -0.070 0.000 0.880 208 E CB -0.040 29.640 29.700 -0.033 0.000 0.828 208 E HN 0.484 nan 8.360 nan 0.000 0.540 209 E N 0.783 120.925 120.200 -0.097 0.000 2.290 209 E HA 0.045 4.394 4.350 -0.000 0.000 0.197 209 E C 0.179 176.643 176.600 -0.227 0.000 0.948 209 E CA 0.336 56.679 56.400 -0.096 0.000 0.895 209 E CB 0.499 30.117 29.700 -0.137 0.000 0.865 209 E HN 0.081 nan 8.360 nan 0.000 0.486 210 T N 3.402 117.797 114.554 -0.265 0.000 2.779 210 T HA 0.270 4.620 4.350 -0.000 0.000 0.296 210 T C -0.266 174.374 174.700 -0.099 0.000 0.938 210 T CA -0.014 61.899 62.100 -0.311 0.000 1.119 210 T CB -0.274 68.430 68.868 -0.274 0.000 0.891 210 T HN -0.035 nan 8.240 nan 0.000 0.526 211 F N 1.856 121.878 119.950 0.120 0.000 2.631 211 F HA 0.796 5.323 4.527 -0.000 0.000 0.328 211 F C -1.011 174.854 175.800 0.108 0.000 1.067 211 F CA -2.313 55.776 58.000 0.147 0.000 0.969 211 F CB 0.338 39.370 39.000 0.053 0.000 1.332 211 F HN 0.154 nan 8.300 nan 0.000 0.490 212 L N 2.492 123.879 121.223 0.273 0.000 2.305 212 L HA 0.538 4.877 4.340 -0.000 0.000 0.281 212 L C -0.530 176.359 176.870 0.032 0.000 1.085 212 L CA -0.358 54.418 54.840 -0.105 0.000 0.813 212 L CB 0.564 42.461 42.059 -0.270 0.000 1.157 212 L HN 0.740 nan 8.230 nan 0.000 0.436 213 I N 2.683 123.237 120.570 -0.027 0.000 3.002 213 I HA 0.346 4.516 4.170 -0.000 0.000 0.310 213 I C -0.859 175.233 176.117 -0.041 0.000 1.087 213 I CA -0.781 60.524 61.300 0.009 0.000 1.017 213 I CB 2.101 40.131 38.000 0.049 0.000 1.226 213 I HN 0.508 nan 8.210 nan 0.000 0.443 214 D N 4.678 125.075 120.400 -0.006 0.000 2.317 214 D HA 0.225 4.865 4.640 -0.000 0.000 0.234 214 D C -0.490 175.851 176.300 0.068 0.000 1.112 214 D CA -0.193 53.809 54.000 0.002 0.000 0.840 214 D CB 1.304 42.100 40.800 -0.006 0.000 1.078 214 D HN 0.425 nan 8.370 nan 0.000 0.486 215 c N 2.704 121.338 118.600 0.056 0.000 2.700 215 c HA 0.271 4.840 4.570 -0.000 0.000 0.397 215 c C 1.022 175.201 174.090 0.148 0.000 1.301 215 c CA -0.494 55.930 56.329 0.158 0.000 2.219 215 c CB 0.093 42.652 42.510 0.083 0.000 2.699 215 c HN 0.447 nan 8.230 nan 0.000 0.669 216 R N 0.583 121.191 120.500 0.180 0.000 2.795 216 R HA 0.562 4.901 4.340 -0.000 0.000 0.275 216 R C 0.586 176.882 176.300 -0.007 0.000 0.981 216 R CA 0.315 56.386 56.100 -0.048 0.000 0.917 216 R CB 1.591 31.698 30.300 -0.323 0.000 1.202 216 R HN 1.088 nan 8.270 nan 0.000 0.469 217 G N 2.791 111.579 108.800 -0.020 0.000 2.611 217 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.301 217 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.301 217 G C -1.421 173.533 174.900 0.091 0.000 1.233 217 G CA 0.163 45.281 45.100 0.030 0.000 0.993 217 G HN 0.523 nan 8.290 nan 0.000 0.553 218 P HA 0.089 nan 4.420 nan 0.000 0.237 218 P C 1.049 178.436 177.300 0.144 0.000 1.178 218 P CA 0.896 64.084 63.100 0.145 0.000 0.766 218 P CB 0.033 31.839 31.700 0.177 0.000 0.876 219 M N 1.613 121.323 119.600 0.183 0.000 3.436 219 M HA 0.082 4.562 4.480 -0.000 0.000 0.240 219 M C 0.828 177.214 176.300 0.143 0.000 1.469 219 M CA -0.085 55.333 55.300 0.196 0.000 1.622 219 M CB -0.546 32.241 32.600 0.311 0.000 1.098 219 M HN -0.113 nan 8.290 nan 0.000 0.568 220 N N 0.018 118.780 118.700 0.102 0.000 2.230 220 N HA 0.048 4.788 4.740 -0.000 0.000 0.202 220 N C -0.041 175.504 175.510 0.059 0.000 1.119 220 N CA 0.000 53.093 53.050 0.072 0.000 0.851 220 N CB 0.386 38.908 38.487 0.058 0.000 0.990 220 N HN 0.502 nan 8.380 nan 0.000 0.497 221 Q N -0.456 119.385 119.800 0.069 0.000 2.385 221 Q HA 0.520 4.860 4.340 -0.000 0.000 0.262 221 Q C -0.926 175.112 176.000 0.063 0.000 1.050 221 Q CA -0.834 55.006 55.803 0.061 0.000 0.903 221 Q CB 1.994 30.770 28.738 0.062 0.000 1.325 221 Q HN 0.098 nan 8.270 nan 0.000 0.485 222 c N 1.380 120.018 118.600 0.062 0.000 2.382 222 c HA 0.699 5.268 4.570 -0.000 0.000 0.327 222 c C -0.648 173.494 174.090 0.086 0.000 1.250 222 c CA -0.609 55.762 56.329 0.071 0.000 1.707 222 c CB 0.335 42.886 42.510 0.068 0.000 2.272 222 c HN 0.632 nan 8.230 nan 0.000 0.506 223 L N 3.869 125.162 121.223 0.117 0.000 2.381 223 L HA 0.842 5.182 4.340 -0.000 0.000 0.274 223 L C -0.903 176.001 176.870 0.057 0.000 0.988 223 L CA -0.207 54.697 54.840 0.108 0.000 0.824 223 L CB 1.425 43.605 42.059 0.201 0.000 1.263 223 L HN 0.531 nan 8.230 nan 0.000 0.410 224 V N 5.245 125.150 119.914 -0.014 0.000 2.448 224 V HA 0.899 5.019 4.120 -0.000 0.000 0.295 224 V C -0.348 175.658 176.094 -0.147 0.000 1.025 224 V CA 0.050 62.302 62.300 -0.079 0.000 0.859 224 V CB 1.567 33.351 31.823 -0.064 0.000 0.988 224 V HN 0.918 nan 8.190 nan 0.000 0.431 225 A N 4.518 127.180 122.820 -0.263 0.000 2.331 225 A HA 0.844 5.164 4.320 -0.000 0.000 0.320 225 A C -0.097 177.367 177.584 -0.200 0.000 1.138 225 A CA -0.471 51.393 52.037 -0.289 0.000 0.790 225 A CB 1.717 20.368 19.000 -0.582 0.000 1.206 225 A HN 0.802 nan 8.150 nan 0.000 0.470 226 T N 0.820 115.309 114.554 -0.109 0.000 2.856 226 T HA 0.812 5.161 4.350 -0.000 0.000 0.283 226 T C 0.354 175.063 174.700 0.014 0.000 1.008 226 T CA 0.415 62.489 62.100 -0.043 0.000 0.997 226 T CB 1.679 70.525 68.868 -0.037 0.000 0.992 226 T HN 1.581 nan 8.240 nan 0.000 0.454 227 G N 1.274 110.121 108.800 0.078 0.000 2.428 227 G HA2 0.565 4.524 3.960 -0.000 0.000 0.305 227 G HA3 0.565 4.524 3.960 -0.000 0.000 0.305 227 G C -0.963 174.029 174.900 0.153 0.000 1.260 227 G CA -0.375 44.792 45.100 0.112 0.000 0.853 227 G HN 0.849 nan 8.290 nan 0.000 0.480 228 T N -2.793 111.812 114.554 0.084 0.000 2.912 228 T HA 0.699 5.049 4.350 -0.000 0.000 0.288 228 T C -0.972 173.724 174.700 -0.007 0.000 1.030 228 T CA -0.505 61.636 62.100 0.069 0.000 1.020 228 T CB 2.236 71.112 68.868 0.013 0.000 1.056 228 T HN 0.716 nan 8.240 nan 0.000 0.480 229 H N 0.288 119.327 119.070 -0.051 0.000 2.569 229 H HA 0.294 4.850 4.556 -0.000 0.000 0.247 229 H C -0.491 174.777 175.328 -0.099 0.000 1.346 229 H CA -0.476 55.484 56.048 -0.147 0.000 1.502 229 H CB 0.429 30.008 29.762 -0.306 0.000 1.512 229 H HN 0.654 nan 8.280 nan 0.000 0.502 230 E N 5.210 125.425 120.200 0.025 0.000 2.328 230 E HA -0.002 4.348 4.350 -0.000 0.000 0.265 230 E C -1.275 175.361 176.600 0.059 0.000 1.057 230 E CA -1.346 55.067 56.400 0.023 0.000 0.916 230 E CB 0.592 30.279 29.700 -0.022 0.000 0.993 230 E HN 0.633 nan 8.360 nan 0.000 0.446 231 P HA -0.292 nan 4.420 nan 0.000 0.258 231 P C -0.107 177.200 177.300 0.012 0.000 0.859 231 P CA 1.167 64.277 63.100 0.016 0.000 1.089 231 P CB 0.162 31.866 31.700 0.006 0.000 0.803 232 K N 0.237 120.646 120.400 0.015 0.000 2.827 232 K HA 0.217 4.537 4.320 -0.000 0.000 0.186 232 K C -0.751 175.865 176.600 0.026 0.000 1.093 232 K CA -0.348 55.948 56.287 0.015 0.000 0.993 232 K CB -0.601 31.905 32.500 0.010 0.000 1.199 232 K HN 0.242 nan 8.250 nan 0.000 0.598 233 N N 2.238 120.957 118.700 0.031 0.000 2.637 233 N HA -0.226 4.514 4.740 -0.000 0.000 0.287 233 N C 0.042 175.591 175.510 0.066 0.000 1.130 233 N CA 0.816 53.897 53.050 0.052 0.000 0.764 233 N CB -0.325 38.203 38.487 0.067 0.000 0.935 233 N HN 0.721 nan 8.380 nan 0.000 0.558 234 Q N 0.459 120.307 119.800 0.079 0.000 1.988 234 Q HA 0.496 4.836 4.340 -0.000 0.000 0.651 234 Q C -0.286 175.784 176.000 0.118 0.000 0.977 234 Q CA 0.833 56.691 55.803 0.092 0.000 0.748 234 Q CB 0.399 29.199 28.738 0.104 0.000 3.195 234 Q HN 0.460 nan 8.270 nan 0.000 0.286 235 S N -1.650 114.152 115.700 0.170 0.000 2.697 235 S HA 0.345 4.815 4.470 -0.000 0.000 0.313 235 S C -2.275 172.490 174.600 0.274 0.000 0.954 235 S CA -0.638 57.667 58.200 0.176 0.000 0.831 235 S CB -0.331 62.936 63.200 0.112 0.000 1.030 235 S HN 0.448 nan 8.310 nan 0.000 0.466 236 Y N 3.595 123.942 120.300 0.079 0.000 2.519 236 Y HA 0.728 5.278 4.550 -0.000 0.000 0.336 236 Y C -0.976 174.941 175.900 0.028 0.000 1.089 236 Y CA -0.677 57.477 58.100 0.090 0.000 1.025 236 Y CB 1.942 40.519 38.460 0.196 0.000 1.318 236 Y HN 0.801 nan 8.280 nan 0.000 0.452 237 M N 5.176 124.504 119.600 -0.453 0.000 2.457 237 M HA 0.643 5.122 4.480 -0.000 0.000 0.300 237 M C -1.983 174.041 176.300 -0.460 0.000 1.141 237 M CA -1.035 54.062 55.300 -0.338 0.000 0.901 237 M CB 2.358 34.815 32.600 -0.240 0.000 1.687 237 M HN 0.442 nan 8.290 nan 0.000 0.449 238 V N 3.736 123.467 119.914 -0.305 0.000 2.709 238 V HA 0.672 4.792 4.120 -0.000 0.000 0.308 238 V C -1.261 174.725 176.094 -0.180 0.000 1.062 238 V CA -0.456 61.690 62.300 -0.257 0.000 0.901 238 V CB 2.597 34.212 31.823 -0.347 0.000 1.003 238 V HN 0.879 nan 8.190 nan 0.000 0.425 239 R N 3.116 123.603 120.500 -0.021 0.000 2.807 239 R HA 0.913 5.252 4.340 -0.000 0.000 0.276 239 R C -0.293 176.168 176.300 0.267 0.000 0.979 239 R CA -0.265 55.883 56.100 0.079 0.000 0.928 239 R CB 2.304 32.626 30.300 0.036 0.000 1.191 239 R HN 1.084 nan 8.270 nan 0.000 0.471 240 G N 0.226 109.190 108.800 0.273 0.000 2.324 240 G HA2 0.146 4.106 3.960 -0.000 0.000 0.293 240 G HA3 0.146 4.106 3.960 -0.000 0.000 0.293 240 G C -1.147 173.754 174.900 0.002 0.000 1.297 240 G CA -0.927 44.215 45.100 0.070 0.000 0.853 240 G HN 0.645 nan 8.290 nan 0.000 0.535 241 c N 0.129 118.531 118.600 -0.331 0.000 2.604 241 c HA 0.880 5.450 4.570 -0.000 0.000 0.396 241 c C 1.068 175.180 174.090 0.036 0.000 1.282 241 c CA 0.921 57.142 56.329 -0.180 0.000 2.292 241 c CB 0.155 42.470 42.510 -0.325 0.000 2.633 241 c HN 1.631 nan 8.230 nan 0.000 0.620 242 A N 1.123 124.043 122.820 0.166 0.000 2.610 242 A HA 0.806 5.126 4.320 -0.000 0.000 0.291 242 A C -0.305 177.385 177.584 0.177 0.000 1.086 242 A CA -0.418 51.776 52.037 0.262 0.000 0.677 242 A CB 0.590 19.790 19.000 0.333 0.000 1.278 242 A HN 0.897 nan 8.150 nan 0.000 0.414 243 T N -0.638 114.008 114.554 0.153 0.000 2.909 243 T HA 0.549 4.898 4.350 -0.000 0.000 0.289 243 T C 1.350 176.094 174.700 0.073 0.000 1.005 243 T CA 0.147 62.302 62.100 0.091 0.000 1.084 243 T CB 1.450 70.345 68.868 0.045 0.000 0.975 243 T HN 1.800 nan 8.240 nan 0.000 0.509 244 A N 2.408 125.258 122.820 0.051 0.000 1.986 244 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 244 A C 2.548 180.132 177.584 0.000 0.000 1.171 244 A CA 2.242 54.295 52.037 0.027 0.000 0.640 244 A CB -1.548 17.463 19.000 0.018 0.000 0.811 244 A HN 1.177 nan 8.150 nan 0.000 0.451 245 S N -0.360 115.348 115.700 0.014 0.000 2.374 245 S HA -0.236 4.234 4.470 -0.000 0.000 0.227 245 S C 1.781 176.370 174.600 -0.020 0.000 1.037 245 S CA 1.801 60.013 58.200 0.019 0.000 1.024 245 S CB -0.591 62.659 63.200 0.084 0.000 0.861 245 S HN 0.424 nan 8.310 nan 0.000 0.456 246 M N 0.753 120.357 119.600 0.006 0.000 2.530 246 M HA 0.007 4.486 4.480 -0.000 0.000 0.261 246 M C 1.781 178.091 176.300 0.016 0.000 1.067 246 M CA 0.525 55.834 55.300 0.014 0.000 1.071 246 M CB -1.784 30.895 32.600 0.131 0.000 1.405 246 M HN 0.524 nan 8.290 nan 0.000 0.478 247 c N -1.245 117.344 118.600 -0.018 0.000 2.912 247 c HA 0.099 4.669 4.570 -0.000 0.000 0.274 247 c C 2.326 176.347 174.090 -0.115 0.000 1.248 247 c CA -0.140 56.166 56.329 -0.039 0.000 1.694 247 c CB -0.376 42.122 42.510 -0.020 0.000 2.024 247 c HN 0.546 nan 8.230 nan 0.000 0.605 248 Q N -0.576 119.089 119.800 -0.225 0.000 2.378 248 Q HA 0.120 4.460 4.340 -0.000 0.000 0.216 248 Q C -0.399 175.247 176.000 -0.591 0.000 0.892 248 Q CA 0.685 56.234 55.803 -0.424 0.000 0.931 248 Q CB 0.359 28.760 28.738 -0.562 0.000 1.086 248 Q HN 0.761 nan 8.270 nan 0.000 0.528 249 H N -1.629 117.383 119.070 -0.097 0.000 2.658 249 H HA 0.408 4.963 4.556 -0.000 0.000 0.337 249 H C 0.137 175.364 175.328 -0.169 0.000 1.009 249 H CA -0.227 55.748 56.048 -0.122 0.000 1.231 249 H CB 1.756 31.406 29.762 -0.187 0.000 1.508 249 H HN 0.095 nan 8.280 nan 0.000 0.517 250 A N 2.554 125.395 122.820 0.035 0.000 1.986 250 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 250 A C 2.050 179.619 177.584 -0.025 0.000 1.171 250 A CA 1.977 54.011 52.037 -0.005 0.000 0.640 250 A CB -0.787 18.220 19.000 0.011 0.000 0.811 250 A HN 0.976 nan 8.150 nan 0.000 0.451 251 H N -1.208 117.852 119.070 -0.016 0.000 2.421 251 H HA -0.051 4.505 4.556 -0.000 0.000 0.298 251 H C 1.615 176.878 175.328 -0.108 0.000 1.087 251 H CA 1.453 57.463 56.048 -0.063 0.000 1.330 251 H CB -0.506 29.210 29.762 -0.078 0.000 1.388 251 H HN 0.320 nan 8.280 nan 0.000 0.526 252 L N 1.362 122.184 121.223 -0.667 0.000 2.109 252 L HA 0.058 4.398 4.340 -0.000 0.000 0.207 252 L C 2.983 179.617 176.870 -0.394 0.000 1.086 252 L CA 1.611 56.154 54.840 -0.495 0.000 0.760 252 L CB -1.599 40.193 42.059 -0.445 0.000 0.910 252 L HN 0.498 nan 8.230 nan 0.000 0.437 253 G N -1.018 107.633 108.800 -0.248 0.000 2.559 253 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 253 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 253 G C 1.142 175.947 174.900 -0.157 0.000 1.126 253 G CA 0.298 45.322 45.100 -0.125 0.000 0.778 253 G HN 0.311 nan 8.290 nan 0.000 0.543 254 D N 0.548 120.825 120.400 -0.205 0.000 2.347 254 D HA 0.107 4.747 4.640 -0.000 0.000 0.215 254 D C 2.602 178.737 176.300 -0.275 0.000 0.976 254 D CA 0.694 54.594 54.000 -0.166 0.000 0.884 254 D CB 0.148 40.889 40.800 -0.097 0.000 0.915 254 D HN 0.305 nan 8.370 nan 0.000 0.526 255 A N 0.450 122.956 122.820 -0.523 0.000 1.930 255 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 255 A C 0.889 178.004 177.584 -0.781 0.000 1.175 255 A CA 0.469 52.032 52.037 -0.790 0.000 0.627 255 A CB -0.651 17.639 19.000 -1.184 0.000 0.815 255 A HN 0.132 nan 8.150 nan 0.000 0.443 256 F N 0.534 120.254 119.950 -0.383 0.000 2.484 256 F HA 0.222 4.748 4.527 -0.001 0.000 0.360 256 F C 0.935 176.644 175.800 -0.152 0.000 1.101 256 F CA -0.236 57.638 58.000 -0.210 0.000 1.251 256 F CB 0.692 39.580 39.000 -0.188 0.000 1.132 256 F HN -0.142 nan 8.300 nan 0.000 0.570 257 S N 5.019 120.756 115.700 0.062 0.000 3.036 257 S HA 0.450 4.920 4.470 -0.000 0.000 0.301 257 S C -0.260 174.159 174.600 -0.301 0.000 1.205 257 S CA -0.320 57.802 58.200 -0.131 0.000 0.999 257 S CB -0.399 62.703 63.200 -0.163 0.000 1.337 257 S HN 0.460 nan 8.310 nan 0.000 0.515 258 M N 2.301 121.798 119.600 -0.172 0.000 2.371 258 M HA 0.334 4.814 4.480 -0.000 0.000 0.287 258 M C -0.015 176.198 176.300 -0.144 0.000 1.149 258 M CA -0.616 54.588 55.300 -0.161 0.000 0.929 258 M CB 2.071 34.654 32.600 -0.028 0.000 1.683 258 M HN 0.168 nan 8.290 nan 0.000 0.470 259 N N 0.383 118.955 118.700 -0.213 0.000 2.395 259 N HA 0.078 4.818 4.740 -0.000 0.000 0.175 259 N C -0.628 174.653 175.510 -0.382 0.000 1.029 259 N CA 0.860 53.723 53.050 -0.312 0.000 0.897 259 N CB 0.461 38.718 38.487 -0.384 0.000 0.991 259 N HN 0.537 nan 8.380 nan 0.000 0.441 260 H N -1.063 117.993 119.070 -0.023 0.000 3.108 260 H HA 0.297 4.852 4.556 -0.000 0.000 0.301 260 H C -0.826 174.488 175.328 -0.025 0.000 1.139 260 H CA -0.572 55.459 56.048 -0.028 0.000 1.552 260 H CB 0.675 30.423 29.762 -0.023 0.000 1.663 260 H HN -0.043 nan 8.280 nan 0.000 0.517 261 I N 2.508 123.120 120.570 0.071 0.000 2.472 261 I HA 0.049 4.219 4.170 -0.000 0.000 0.290 261 I C -0.353 175.774 176.117 0.017 0.000 1.016 261 I CA -0.163 61.159 61.300 0.036 0.000 1.348 261 I CB 1.012 39.026 38.000 0.023 0.000 1.417 261 I HN 0.540 nan 8.210 nan 0.000 0.521 262 D N 7.323 127.722 120.400 -0.002 0.000 2.462 262 D HA 0.222 4.862 4.640 -0.000 0.000 0.249 262 D C -0.806 175.469 176.300 -0.041 0.000 1.117 262 D CA -0.386 53.602 54.000 -0.020 0.000 0.900 262 D CB 0.964 41.751 40.800 -0.022 0.000 1.039 262 D HN 0.224 nan 8.370 nan 0.000 0.516 263 V N 1.454 121.349 119.914 -0.033 0.000 2.530 263 V HA 0.694 4.813 4.120 -0.000 0.000 0.282 263 V C 0.195 176.269 176.094 -0.033 0.000 1.048 263 V CA -0.552 61.726 62.300 -0.036 0.000 0.997 263 V CB 1.250 33.078 31.823 0.009 0.000 0.987 263 V HN 0.388 nan 8.190 nan 0.000 0.477 264 S N 3.521 119.200 115.700 -0.036 0.000 2.571 264 S HA 0.712 5.182 4.470 -0.000 0.000 0.284 264 S C -0.543 174.055 174.600 -0.002 0.000 1.128 264 S CA -0.402 57.784 58.200 -0.023 0.000 0.970 264 S CB 1.156 64.337 63.200 -0.032 0.000 1.039 264 S HN 1.059 nan 8.310 nan 0.000 0.485 265 c N 2.350 120.953 118.600 0.005 0.000 2.668 265 c HA 0.970 5.540 4.570 -0.000 0.000 0.355 265 c C 0.077 174.178 174.090 0.018 0.000 1.277 265 c CA -0.610 55.733 56.329 0.024 0.000 1.787 265 c CB 1.023 43.551 42.510 0.030 0.000 2.233 265 c HN 1.048 nan 8.230 nan 0.000 0.495 266 c N -0.352 118.265 118.600 0.028 0.000 3.302 266 c HA 0.601 5.171 4.570 -0.000 0.000 0.347 266 c C 0.979 175.087 174.090 0.030 0.000 1.218 266 c CA 0.261 56.605 56.329 0.025 0.000 1.234 266 c CB 0.686 43.213 42.510 0.027 0.000 1.551 266 c HN 1.017 nan 8.230 nan 0.000 0.501 267 T N 1.119 115.688 114.554 0.025 0.000 2.781 267 T HA 0.151 4.501 4.350 -0.000 0.000 0.252 267 T C 0.703 175.418 174.700 0.026 0.000 1.039 267 T CA 1.245 63.360 62.100 0.025 0.000 1.147 267 T CB -0.382 68.498 68.868 0.019 0.000 0.865 267 T HN 0.812 nan 8.240 nan 0.000 0.423 268 K N 1.625 122.041 120.400 0.026 0.000 2.118 268 K HA 0.421 4.741 4.320 -0.000 0.000 0.264 268 K C -0.213 176.405 176.600 0.030 0.000 1.000 268 K CA -0.509 55.793 56.287 0.025 0.000 0.929 268 K CB 0.950 33.465 32.500 0.024 0.000 1.021 268 K HN 0.258 nan 8.250 nan 0.000 0.463 269 S N 0.433 116.146 115.700 0.022 0.000 2.566 269 S HA 0.130 4.600 4.470 -0.000 0.000 0.280 269 S C 0.888 175.509 174.600 0.034 0.000 1.343 269 S CA 0.507 58.715 58.200 0.012 0.000 1.036 269 S CB 0.707 63.903 63.200 -0.007 0.000 0.866 269 S HN 0.914 nan 8.310 nan 0.000 0.526 270 G N 0.067 108.876 108.800 0.015 0.000 2.187 270 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.261 270 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.261 270 G C 0.674 175.758 174.900 0.306 0.000 1.000 270 G CA 0.409 45.569 45.100 0.099 0.000 0.718 270 G HN 1.371 nan 8.290 nan 0.000 0.519 271 c N -1.057 117.652 118.600 0.181 0.000 2.379 271 c HA 0.454 5.024 4.570 -0.000 0.000 0.346 271 c C 1.521 175.682 174.090 0.120 0.000 1.305 271 c CA -0.269 56.139 56.329 0.131 0.000 1.657 271 c CB -2.060 40.494 42.510 0.073 0.000 1.739 271 c HN 0.574 nan 8.230 nan 0.000 0.594 272 N N 0.718 119.544 118.700 0.209 0.000 2.129 272 N HA 0.013 4.752 4.740 -0.000 0.000 0.224 272 N C 1.478 176.954 175.510 -0.057 0.000 1.039 272 N CA 0.499 53.609 53.050 0.101 0.000 1.101 272 N CB -0.457 38.157 38.487 0.212 0.000 1.401 272 N HN 0.491 nan 8.380 nan 0.000 0.582 273 H N 2.000 120.889 119.070 -0.302 0.000 2.394 273 H HA -0.103 4.452 4.556 -0.000 0.000 0.289 273 H C -1.498 173.724 175.328 -0.176 0.000 1.082 273 H CA 1.881 57.762 56.048 -0.279 0.000 1.140 273 H CB -1.215 28.305 29.762 -0.404 0.000 1.390 273 H HN 0.231 nan 8.280 nan 0.000 0.579 274 P HA 0.176 nan 4.420 nan 0.000 0.231 274 P C -1.140 176.037 177.300 -0.205 0.000 1.756 274 P CA 0.576 63.497 63.100 -0.299 0.000 0.990 274 P CB 0.019 31.668 31.700 -0.085 0.000 1.973 275 D N 0.361 120.620 120.400 -0.234 0.000 2.599 275 D HA 0.525 5.165 4.640 -0.000 0.000 0.252 275 D C -0.720 175.497 176.300 -0.139 0.000 1.232 275 D CA -0.381 53.534 54.000 -0.141 0.000 0.819 275 D CB 2.097 42.840 40.800 -0.094 0.000 1.401 275 D HN -0.051 nan 8.370 nan 0.000 0.429 276 L N 1.997 123.163 121.223 -0.095 0.000 5.618 276 L HA -0.086 4.253 4.340 -0.000 0.000 0.298 276 L C 0.217 177.048 176.870 -0.065 0.000 1.254 276 L CA -0.164 54.629 54.840 -0.079 0.000 0.771 276 L CB 0.269 42.273 42.059 -0.093 0.000 1.508 276 L HN 0.460 nan 8.230 nan 0.000 0.427 277 D N 0.738 121.108 120.400 -0.050 0.000 2.234 277 D HA 0.002 4.642 4.640 -0.000 0.000 0.205 277 D C 1.327 177.604 176.300 -0.039 0.000 0.962 277 D CA 1.424 55.399 54.000 -0.041 0.000 0.855 277 D CB 0.642 41.422 40.800 -0.033 0.000 0.951 277 D HN 0.324 nan 8.370 nan 0.000 0.500 278 V N 0.191 120.081 119.914 -0.040 0.000 2.388 278 V HA -0.035 4.085 4.120 -0.000 0.000 0.217 278 V C 1.197 177.267 176.094 -0.040 0.000 1.085 278 V CA 0.272 62.550 62.300 -0.037 0.000 1.092 278 V CB -0.619 31.182 31.823 -0.035 0.000 0.695 278 V HN 0.289 nan 8.190 nan 0.000 0.482 279 Q N 0.000 119.775 119.800 -0.042 0.000 2.315 279 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 279 Q CA 0.000 55.779 55.803 -0.040 0.000 1.022 279 Q CB 0.000 28.706 28.738 -0.053 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481