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 1xct_1_D DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYTFT DFSMHWVNQA PGKGLNWMGW DATA SEQUENCE VNTETGEPTY ADDFKGRFAF SLETSASTAY LQINSLKNED TATYFcARFL DATA SEQUENCE LRQYFDVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.006 176.000 0.010 0.000 1.003 1 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 1 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 2 I N 1.610 122.172 120.570 -0.013 0.000 2.710 2 I HA 0.073 4.243 4.170 -0.000 0.000 0.286 2 I C 0.168 176.275 176.117 -0.017 0.000 1.181 2 I CA 0.916 62.200 61.300 -0.028 0.000 1.430 2 I CB 0.641 38.550 38.000 -0.153 0.000 1.367 2 I HN 0.458 nan 8.210 nan 0.000 0.577 3 Q N 5.869 125.677 119.800 0.014 0.000 2.443 3 Q HA 0.460 4.800 4.340 -0.000 0.000 0.258 3 Q C -1.988 174.030 176.000 0.030 0.000 0.967 3 Q CA -0.601 55.210 55.803 0.015 0.000 0.951 3 Q CB 2.051 30.800 28.738 0.019 0.000 1.459 3 Q HN 0.579 nan 8.270 nan 0.000 0.415 4 L N 3.297 124.530 121.223 0.016 0.000 2.322 4 L HA 0.717 5.057 4.340 -0.000 0.000 0.281 4 L C -0.925 175.951 176.870 0.009 0.000 1.014 4 L CA -0.934 53.911 54.840 0.009 0.000 0.815 4 L CB 2.008 44.054 42.059 -0.022 0.000 1.247 4 L HN 0.375 nan 8.230 nan 0.000 0.421 5 V N 3.734 123.647 119.914 -0.001 0.000 2.419 5 V HA 0.276 4.396 4.120 -0.000 0.000 0.287 5 V C -0.004 176.084 176.094 -0.009 0.000 1.017 5 V CA -0.671 61.629 62.300 0.000 0.000 0.844 5 V CB 1.494 33.319 31.823 0.003 0.000 1.011 5 V HN 0.786 nan 8.190 nan 0.000 0.429 6 Q N 1.818 121.617 119.800 -0.002 0.000 2.370 6 Q HA 0.452 4.792 4.340 -0.000 0.000 0.186 6 Q C 0.605 176.612 176.000 0.012 0.000 1.093 6 Q CA -0.587 55.224 55.803 0.013 0.000 1.142 6 Q CB 0.448 29.210 28.738 0.040 0.000 1.175 6 Q HN 0.709 nan 8.270 nan 0.000 0.625 7 S N -0.793 114.924 115.700 0.028 0.000 2.562 7 S HA 0.385 4.855 4.470 -0.000 0.000 0.256 7 S C 0.290 174.897 174.600 0.011 0.000 1.248 7 S CA -0.424 57.791 58.200 0.025 0.000 0.988 7 S CB -0.024 63.201 63.200 0.042 0.000 1.035 7 S HN 0.690 nan 8.310 nan 0.000 0.548 8 G N 0.365 109.170 108.800 0.008 0.000 2.932 8 G HA2 0.609 4.569 3.960 -0.000 0.000 0.283 8 G HA3 0.609 4.569 3.960 -0.000 0.000 0.283 8 G C -3.013 171.883 174.900 -0.006 0.000 1.336 8 G CA -1.643 43.454 45.100 -0.005 0.000 1.056 8 G HN 0.470 nan 8.290 nan 0.000 0.522 9 P HA 0.204 nan 4.420 nan 0.000 0.267 9 P C -0.892 176.401 177.300 -0.011 0.000 1.205 9 P CA 0.285 63.374 63.100 -0.018 0.000 0.765 9 P CB 1.375 33.057 31.700 -0.031 0.000 0.828 10 E N 2.404 122.608 120.200 0.006 0.000 2.199 10 E HA 0.455 4.805 4.350 -0.000 0.000 0.269 10 E C -0.707 175.910 176.600 0.027 0.000 0.899 10 E CA -0.952 55.458 56.400 0.017 0.000 0.772 10 E CB 2.535 32.251 29.700 0.026 0.000 1.155 10 E HN 0.448 nan 8.360 nan 0.000 0.408 11 L N 2.437 123.682 121.223 0.037 0.000 2.362 11 L HA 0.467 4.807 4.340 -0.000 0.000 0.275 11 L C -1.178 175.736 176.870 0.074 0.000 0.998 11 L CA -0.572 54.310 54.840 0.069 0.000 0.820 11 L CB 0.875 42.995 42.059 0.102 0.000 1.270 11 L HN 0.156 nan 8.230 nan 0.000 0.415 12 K N 3.931 124.381 120.400 0.083 0.000 2.535 12 K HA 0.371 4.691 4.320 -0.000 0.000 0.250 12 K C -1.056 175.588 176.600 0.073 0.000 0.948 12 K CA -0.980 55.346 56.287 0.066 0.000 0.796 12 K CB 2.190 34.719 32.500 0.048 0.000 1.216 12 K HN 0.416 nan 8.250 nan 0.000 0.432 13 K N 2.782 123.218 120.400 0.060 0.000 2.469 13 K HA 0.090 4.410 4.320 -0.000 0.000 0.274 13 K C -2.236 174.390 176.600 0.043 0.000 0.983 13 K CA -1.019 55.300 56.287 0.053 0.000 0.974 13 K CB -0.229 32.292 32.500 0.035 0.000 0.913 13 K HN 0.320 nan 8.250 nan 0.000 0.493 14 P HA -0.030 nan 4.420 nan 0.000 0.264 14 P C 0.474 177.784 177.300 0.017 0.000 1.193 14 P CA 0.644 63.765 63.100 0.035 0.000 0.763 14 P CB 0.797 32.518 31.700 0.036 0.000 0.810 15 G N 2.358 111.163 108.800 0.008 0.000 2.234 15 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.235 15 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.235 15 G C 0.624 175.516 174.900 -0.014 0.000 0.997 15 G CA 0.093 45.188 45.100 -0.008 0.000 0.623 15 G HN 0.522 nan 8.290 nan 0.000 0.514 16 E N -0.166 120.032 120.200 -0.004 0.000 3.677 16 E HA 0.416 4.766 4.350 -0.000 0.000 0.523 16 E C 0.733 177.320 176.600 -0.022 0.000 0.493 16 E CA 1.243 57.638 56.400 -0.008 0.000 3.274 16 E CB 0.072 29.775 29.700 0.005 0.000 1.915 16 E HN 0.549 nan 8.360 nan 0.000 0.413 17 T N -1.184 113.359 114.554 -0.018 0.000 3.041 17 T HA 0.252 4.602 4.350 -0.000 0.000 0.359 17 T C -2.303 172.383 174.700 -0.024 0.000 1.846 17 T CA -0.557 61.523 62.100 -0.034 0.000 1.066 17 T CB 1.127 69.966 68.868 -0.048 0.000 1.774 17 T HN 0.182 nan 8.240 nan 0.000 0.509 18 V N 4.195 124.088 119.914 -0.035 0.000 2.610 18 V HA 0.728 4.848 4.120 -0.000 0.000 0.298 18 V C -0.930 175.135 176.094 -0.049 0.000 1.067 18 V CA -0.621 61.661 62.300 -0.029 0.000 0.894 18 V CB 1.592 33.408 31.823 -0.012 0.000 1.015 18 V HN 0.999 nan 8.190 nan 0.000 0.432 19 K N 7.973 128.355 120.400 -0.030 0.000 2.292 19 K HA 0.579 4.899 4.320 -0.000 0.000 0.270 19 K C -0.323 176.297 176.600 0.034 0.000 1.062 19 K CA -0.578 55.699 56.287 -0.016 0.000 0.916 19 K CB 0.908 33.394 32.500 -0.024 0.000 1.166 19 K HN 0.836 nan 8.250 nan 0.000 0.458 20 I N 0.475 121.048 120.570 0.006 0.000 2.822 20 I HA 0.550 4.720 4.170 -0.000 0.000 0.312 20 I C -0.314 175.868 176.117 0.108 0.000 1.011 20 I CA -0.607 60.718 61.300 0.040 0.000 1.105 20 I CB 2.007 39.993 38.000 -0.022 0.000 1.291 20 I HN 0.554 nan 8.210 nan 0.000 0.474 21 S N 2.851 118.602 115.700 0.084 0.000 2.745 21 S HA 0.731 5.201 4.470 -0.000 0.000 0.306 21 S C -0.915 173.698 174.600 0.022 0.000 1.137 21 S CA -0.733 57.423 58.200 -0.072 0.000 0.900 21 S CB 1.605 64.653 63.200 -0.253 0.000 1.176 21 S HN 1.045 nan 8.310 nan 0.000 0.520 22 c N 1.402 119.951 118.600 -0.085 0.000 2.887 22 c HA 0.601 5.171 4.570 -0.000 0.000 0.379 22 c C -0.908 173.111 174.090 -0.119 0.000 1.064 22 c CA -0.502 55.795 56.329 -0.052 0.000 1.282 22 c CB -0.017 42.453 42.510 -0.067 0.000 1.749 22 c HN 1.071 nan 8.230 nan 0.000 0.489 23 K N 4.899 125.249 120.400 -0.085 0.000 2.267 23 K HA 0.654 4.974 4.320 -0.000 0.000 0.282 23 K C 0.726 177.307 176.600 -0.031 0.000 1.078 23 K CA 0.026 56.271 56.287 -0.070 0.000 0.903 23 K CB 1.146 33.619 32.500 -0.046 0.000 1.111 23 K HN 0.900 nan 8.250 nan 0.000 0.475 24 A N 2.932 125.736 122.820 -0.026 0.000 2.275 24 A HA 0.321 4.641 4.320 -0.000 0.000 0.276 24 A C -0.098 177.509 177.584 0.038 0.000 1.232 24 A CA 0.201 52.261 52.037 0.038 0.000 0.814 24 A CB 0.229 19.214 19.000 -0.025 0.000 1.145 24 A HN 0.777 nan 8.150 nan 0.000 0.508 25 S N -3.899 111.861 115.700 0.101 0.000 2.785 25 S HA 0.459 4.929 4.470 -0.000 0.000 0.286 25 S C 0.105 174.819 174.600 0.190 0.000 0.918 25 S CA 0.480 58.724 58.200 0.074 0.000 0.866 25 S CB -0.199 63.030 63.200 0.050 0.000 1.087 25 S HN 2.821 nan 8.310 nan 0.000 0.472 26 G N 1.630 110.498 108.800 0.113 0.000 2.159 26 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.256 26 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.256 26 G C -0.277 174.760 174.900 0.229 0.000 0.977 26 G CA 1.317 46.500 45.100 0.139 0.000 0.652 26 G HN 2.161 nan 8.290 nan 0.000 0.531 27 Y N -2.940 117.332 120.300 -0.047 0.000 2.604 27 Y HA 0.662 5.212 4.550 -0.000 0.000 0.331 27 Y C -0.096 175.820 175.900 0.027 0.000 1.158 27 Y CA -1.254 56.822 58.100 -0.041 0.000 1.056 27 Y CB 0.558 38.922 38.460 -0.161 0.000 1.330 27 Y HN 0.555 nan 8.280 nan 0.000 0.457 28 T N 2.058 116.644 114.554 0.053 0.000 2.972 28 T HA 0.175 4.525 4.350 -0.000 0.000 0.245 28 T C 0.335 175.013 174.700 -0.038 0.000 0.977 28 T CA 0.685 62.792 62.100 0.012 0.000 1.266 28 T CB -1.896 67.049 68.868 0.129 0.000 0.985 28 T HN 1.084 nan 8.240 nan 0.000 0.605 29 F N 3.213 122.913 119.950 -0.417 0.000 2.575 29 F HA 0.329 4.856 4.527 -0.000 0.000 0.380 29 F C 1.462 177.249 175.800 -0.022 0.000 1.153 29 F CA -0.012 57.733 58.000 -0.426 0.000 1.360 29 F CB -1.240 37.407 39.000 -0.588 0.000 1.722 29 F HN 0.831 nan 8.300 nan 0.000 0.647 30 T N -2.011 112.610 114.554 0.111 0.000 3.154 30 T HA 0.083 4.433 4.350 -0.000 0.000 0.258 30 T C 0.649 175.383 174.700 0.057 0.000 0.899 30 T CA 0.736 62.884 62.100 0.080 0.000 0.908 30 T CB -0.147 68.742 68.868 0.034 0.000 1.260 30 T HN 0.541 nan 8.240 nan 0.000 0.521 31 D N 0.883 121.293 120.400 0.016 0.000 2.319 31 D HA 0.256 4.896 4.640 -0.000 0.000 0.230 31 D C -0.575 175.245 176.300 -0.800 0.000 1.094 31 D CA 0.363 54.144 54.000 -0.364 0.000 0.856 31 D CB -0.037 40.464 40.800 -0.498 0.000 0.915 31 D HN 0.336 nan 8.370 nan 0.000 0.517 32 F N 0.140 120.178 119.950 0.147 0.000 2.591 32 F HA 0.333 4.860 4.527 -0.000 0.000 0.309 32 F C 0.208 176.114 175.800 0.178 0.000 1.098 32 F CA -1.566 56.527 58.000 0.155 0.000 0.937 32 F CB 1.483 40.592 39.000 0.181 0.000 1.250 32 F HN -0.292 nan 8.300 nan 0.000 0.447 33 S N 1.759 117.655 115.700 0.327 0.000 2.616 33 S HA 0.759 5.229 4.470 -0.000 0.000 0.277 33 S C -0.631 174.178 174.600 0.348 0.000 1.234 33 S CA -0.690 57.692 58.200 0.303 0.000 1.028 33 S CB 1.762 65.075 63.200 0.188 0.000 0.988 33 S HN 0.657 nan 8.310 nan 0.000 0.522 34 M N 2.598 122.356 119.600 0.264 0.000 2.243 34 M HA 0.445 4.925 4.480 -0.000 0.000 0.324 34 M C -1.027 175.279 176.300 0.010 0.000 1.031 34 M CA -0.058 55.302 55.300 0.101 0.000 0.949 34 M CB 1.087 33.659 32.600 -0.047 0.000 1.615 34 M HN 0.859 nan 8.290 nan 0.000 0.430 35 H N 2.249 121.176 119.070 -0.237 0.000 2.676 35 H HA 0.483 5.039 4.556 -0.000 0.000 0.352 35 H C -1.520 173.313 175.328 -0.825 0.000 1.193 35 H CA -0.576 55.306 56.048 -0.277 0.000 1.243 35 H CB 1.444 31.312 29.762 0.178 0.000 1.751 35 H HN 0.695 nan 8.280 nan 0.000 0.567 36 W N 0.453 121.499 121.300 -0.424 0.000 2.736 36 W HA 0.501 5.161 4.660 -0.000 0.000 0.335 36 W C -1.124 175.158 176.519 -0.396 0.000 1.059 36 W CA -0.533 56.520 57.345 -0.487 0.000 1.226 36 W CB 1.790 30.764 29.460 -0.810 0.000 1.416 36 W HN 0.134 nan 8.180 nan 0.000 0.505 37 V N 4.136 124.122 119.914 0.119 0.000 2.653 37 V HA 0.254 4.374 4.120 -0.000 0.000 0.298 37 V C -0.552 175.757 176.094 0.357 0.000 1.097 37 V CA -1.137 61.272 62.300 0.182 0.000 0.908 37 V CB 1.299 33.244 31.823 0.203 0.000 1.024 37 V HN 0.604 nan 8.190 nan 0.000 0.435 38 N N 3.895 122.744 118.700 0.248 0.000 2.492 38 N HA 0.444 5.184 4.740 -0.000 0.000 0.289 38 N C -0.709 174.874 175.510 0.122 0.000 1.133 38 N CA -0.735 52.378 53.050 0.106 0.000 0.961 38 N CB 2.698 41.061 38.487 -0.207 0.000 1.186 38 N HN 0.771 nan 8.380 nan 0.000 0.493 39 Q N 0.823 120.685 119.800 0.103 0.000 2.695 39 Q HA 0.440 4.780 4.340 -0.000 0.000 0.246 39 Q C -0.985 175.042 176.000 0.044 0.000 0.961 39 Q CA -0.641 55.227 55.803 0.107 0.000 0.708 39 Q CB 1.024 29.869 28.738 0.178 0.000 1.282 39 Q HN 0.818 nan 8.270 nan 0.000 0.482 40 A N 4.084 126.915 122.820 0.018 0.000 2.536 40 A HA 0.253 4.573 4.320 -0.000 0.000 0.234 40 A C -2.204 175.400 177.584 0.034 0.000 1.076 40 A CA -0.631 51.416 52.037 0.016 0.000 0.769 40 A CB -0.300 18.723 19.000 0.037 0.000 1.020 40 A HN 0.552 nan 8.150 nan 0.000 0.508 41 P HA 0.223 nan 4.420 nan 0.000 0.261 41 P C 1.005 178.332 177.300 0.045 0.000 1.203 41 P CA 1.966 65.091 63.100 0.043 0.000 0.767 41 P CB 0.360 32.090 31.700 0.050 0.000 0.785 42 G N 2.051 110.876 108.800 0.042 0.000 2.212 42 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.266 42 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.266 42 G C 0.462 175.381 174.900 0.033 0.000 0.978 42 G CA 0.160 45.281 45.100 0.036 0.000 0.632 42 G HN 0.443 nan 8.290 nan 0.000 0.537 43 K N 0.637 121.059 120.400 0.037 0.000 2.419 43 K HA 0.678 4.997 4.320 -0.000 0.000 0.246 43 K C 1.191 177.812 176.600 0.034 0.000 1.037 43 K CA 0.055 56.365 56.287 0.038 0.000 0.982 43 K CB 0.052 32.581 32.500 0.047 0.000 1.283 43 K HN 0.328 nan 8.250 nan 0.000 0.500 44 G N -0.114 108.711 108.800 0.040 0.000 2.525 44 G HA2 0.422 4.382 3.960 -0.000 0.000 0.287 44 G HA3 0.422 4.382 3.960 -0.000 0.000 0.287 44 G C -0.537 174.393 174.900 0.050 0.000 1.350 44 G CA -0.741 44.381 45.100 0.035 0.000 1.039 44 G HN 0.293 nan 8.290 nan 0.000 0.513 45 L N 1.552 122.803 121.223 0.048 0.000 2.283 45 L HA 0.250 4.590 4.340 -0.000 0.000 0.287 45 L C -0.210 176.766 176.870 0.176 0.000 1.073 45 L CA -0.531 54.356 54.840 0.078 0.000 0.822 45 L CB 0.334 42.413 42.059 0.033 0.000 1.186 45 L HN 0.321 nan 8.230 nan 0.000 0.436 46 N N 2.873 121.702 118.700 0.216 0.000 2.425 46 N HA 0.110 4.850 4.740 -0.000 0.000 0.268 46 N C -0.890 174.852 175.510 0.386 0.000 0.991 46 N CA -0.486 52.749 53.050 0.308 0.000 0.931 46 N CB 1.768 40.439 38.487 0.307 0.000 1.130 46 N HN 0.471 nan 8.380 nan 0.000 0.493 47 W N 4.058 125.505 121.300 0.245 0.000 2.304 47 W HA 0.161 4.821 4.660 -0.000 0.000 0.313 47 W C 0.847 177.479 176.519 0.189 0.000 1.323 47 W CA -0.233 57.246 57.345 0.223 0.000 1.223 47 W CB 0.502 30.127 29.460 0.275 0.000 1.237 47 W HN 0.577 nan 8.180 nan 0.000 0.535 48 M N 4.031 123.275 119.600 -0.593 0.000 2.329 48 M HA 0.350 4.830 4.480 -0.000 0.000 0.244 48 M C 1.251 176.954 176.300 -0.995 0.000 1.156 48 M CA 1.527 56.130 55.300 -1.161 0.000 1.192 48 M CB -0.457 31.451 32.600 -1.153 0.000 1.241 48 M HN 0.561 nan 8.290 nan 0.000 0.465 49 G N -1.563 106.645 108.800 -0.986 0.000 2.635 49 G HA2 0.448 4.408 3.960 -0.000 0.000 0.194 49 G HA3 0.448 4.408 3.960 -0.000 0.000 0.194 49 G C -2.209 172.446 174.900 -0.409 0.000 1.198 49 G CA -0.302 44.406 45.100 -0.655 0.000 0.972 49 G HN 0.570 nan 8.290 nan 0.000 0.520 50 W N -2.302 118.774 121.300 -0.373 0.000 2.748 50 W HA 0.709 5.369 4.660 -0.000 0.000 0.436 50 W C -2.098 174.329 176.519 -0.153 0.000 1.018 50 W CA -0.168 56.892 57.345 -0.475 0.000 1.152 50 W CB 0.368 29.147 29.460 -1.135 0.000 1.471 50 W HN 1.366 nan 8.180 nan 0.000 0.594 51 V N 1.882 121.800 119.914 0.006 0.000 3.279 51 V HA 0.422 4.542 4.120 -0.000 0.000 0.281 51 V C -1.784 174.480 176.094 0.283 0.000 1.601 51 V CA -0.780 61.450 62.300 -0.118 0.000 1.044 51 V CB 1.857 33.664 31.823 -0.025 0.000 1.205 51 V HN 0.858 nan 8.190 nan 0.000 0.464 52 N N 1.449 120.275 118.700 0.209 0.000 2.384 52 N HA 0.434 5.174 4.740 -0.000 0.000 0.301 52 N C 0.365 175.963 175.510 0.147 0.000 1.133 52 N CA 0.106 53.311 53.050 0.258 0.000 0.853 52 N CB 1.448 40.110 38.487 0.292 0.000 1.241 52 N HN 0.594 nan 8.380 nan 0.000 0.502 53 T N -0.109 114.526 114.554 0.135 0.000 2.746 53 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 53 T C 0.151 174.894 174.700 0.071 0.000 1.039 53 T CA 1.311 63.466 62.100 0.092 0.000 1.142 53 T CB -0.234 68.682 68.868 0.080 0.000 0.866 53 T HN 0.573 nan 8.240 nan 0.000 0.444 54 E N 0.448 120.691 120.200 0.071 0.000 2.266 54 E HA 0.398 4.748 4.350 -0.000 0.000 0.277 54 E C 0.462 177.098 176.600 0.060 0.000 1.018 54 E CA -0.096 56.337 56.400 0.054 0.000 0.840 54 E CB 1.093 30.820 29.700 0.045 0.000 1.082 54 E HN 0.112 nan 8.360 nan 0.000 0.395 55 T N 1.325 115.906 114.554 0.045 0.000 11.472 55 T HA -0.272 4.078 4.350 -0.000 0.000 0.387 55 T C 1.288 176.007 174.700 0.031 0.000 1.670 55 T CA 1.268 63.391 62.100 0.038 0.000 2.698 55 T CB -1.521 67.375 68.868 0.048 0.000 2.581 55 T HN 1.062 nan 8.240 nan 0.000 0.809 56 G N 1.791 110.617 108.800 0.043 0.000 2.200 56 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.268 56 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.268 56 G C -0.158 174.746 174.900 0.006 0.000 0.986 56 G CA 1.394 46.518 45.100 0.040 0.000 0.677 56 G HN 1.111 nan 8.290 nan 0.000 0.532 57 E N 1.509 121.697 120.200 -0.020 0.000 2.415 57 E HA 0.285 4.634 4.350 -0.000 0.000 0.263 57 E C -1.530 174.944 176.600 -0.209 0.000 0.995 57 E CA -1.122 55.232 56.400 -0.076 0.000 0.915 57 E CB 1.016 30.680 29.700 -0.060 0.000 0.951 57 E HN 0.335 nan 8.360 nan 0.000 0.449 58 P HA 0.360 nan 4.420 nan 0.000 0.289 58 P C -1.219 175.848 177.300 -0.388 0.000 1.300 58 P CA -0.562 62.378 63.100 -0.266 0.000 0.828 58 P CB 1.573 33.294 31.700 0.034 0.000 1.235 59 T N -0.474 113.817 114.554 -0.438 0.000 4.128 59 T HA 0.313 4.663 4.350 -0.000 0.000 0.376 59 T C -1.097 173.542 174.700 -0.100 0.000 1.109 59 T CA -0.346 61.613 62.100 -0.235 0.000 1.087 59 T CB -0.283 68.306 68.868 -0.464 0.000 1.190 59 T HN 0.219 nan 8.240 nan 0.000 0.473 60 Y N 0.942 121.133 120.300 -0.181 0.000 2.534 60 Y HA 0.762 5.312 4.550 -0.000 0.000 0.329 60 Y C 0.827 176.790 175.900 0.104 0.000 1.154 60 Y CA -1.690 56.345 58.100 -0.109 0.000 1.192 60 Y CB 1.085 39.411 38.460 -0.223 0.000 1.275 60 Y HN 0.768 nan 8.280 nan 0.000 0.491 61 A N 0.378 123.437 122.820 0.399 0.000 2.304 61 A HA 0.164 4.484 4.320 -0.000 0.000 0.271 61 A C 0.266 178.118 177.584 0.447 0.000 1.091 61 A CA -0.496 51.847 52.037 0.510 0.000 0.812 61 A CB 0.047 19.442 19.000 0.658 0.000 1.056 61 A HN 0.932 nan 8.150 nan 0.000 0.489 62 D N 0.157 120.745 120.400 0.313 0.000 2.280 62 D HA -0.124 4.516 4.640 -0.000 0.000 0.206 62 D C 0.045 176.406 176.300 0.103 0.000 0.988 62 D CA 1.789 55.900 54.000 0.186 0.000 0.886 62 D CB 0.071 40.963 40.800 0.154 0.000 0.914 62 D HN 0.528 nan 8.370 nan 0.000 0.473 63 D N -1.298 119.124 120.400 0.037 0.000 2.395 63 D HA 0.175 4.815 4.640 -0.000 0.000 0.226 63 D C -0.117 175.773 176.300 -0.682 0.000 1.146 63 D CA 0.043 53.866 54.000 -0.296 0.000 0.830 63 D CB 0.110 40.659 40.800 -0.417 0.000 0.958 63 D HN 0.166 nan 8.370 nan 0.000 0.501 64 F N -0.199 119.860 119.950 0.181 0.000 3.012 64 F HA 0.398 4.925 4.527 -0.000 0.000 0.346 64 F C 0.394 176.365 175.800 0.286 0.000 1.239 64 F CA -1.405 56.774 58.000 0.299 0.000 1.028 64 F CB 0.523 39.581 39.000 0.098 0.000 1.497 64 F HN -0.402 nan 8.300 nan 0.000 0.521 65 K N 0.141 120.904 120.400 0.605 0.000 1.154 65 K HA 0.073 4.393 4.320 -0.000 0.000 0.809 65 K C 0.303 176.873 176.600 -0.050 0.000 2.382 65 K CA 1.162 57.393 56.287 -0.094 0.000 1.525 65 K CB -1.460 30.756 32.500 -0.473 0.000 2.768 65 K HN 1.860 nan 8.250 nan 0.000 0.182 66 G N 0.919 109.598 108.800 -0.201 0.000 2.180 66 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.263 66 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.263 66 G C 0.697 175.471 174.900 -0.211 0.000 0.989 66 G CA 1.708 46.709 45.100 -0.166 0.000 0.692 66 G HN 0.988 nan 8.290 nan 0.000 0.526 67 R N -2.509 117.811 120.500 -0.300 0.000 2.119 67 R HA 0.218 4.557 4.340 -0.000 0.000 0.121 67 R C -0.621 175.238 176.300 -0.735 0.000 0.669 67 R CA -0.060 55.713 56.100 -0.545 0.000 1.447 67 R CB 0.032 29.892 30.300 -0.733 0.000 1.293 67 R HN 0.244 nan 8.270 nan 0.000 0.471 68 F N 0.743 120.698 119.950 0.008 0.000 2.546 68 F HA 0.787 5.314 4.527 -0.000 0.000 0.320 68 F C -0.060 175.779 175.800 0.067 0.000 1.076 68 F CA -0.976 57.060 58.000 0.060 0.000 0.928 68 F CB 2.207 41.323 39.000 0.192 0.000 1.189 68 F HN -0.037 nan 8.300 nan 0.000 0.465 69 A N 2.929 125.884 122.820 0.226 0.000 2.335 69 A HA 0.676 4.996 4.320 -0.000 0.000 0.304 69 A C -1.311 176.436 177.584 0.273 0.000 1.118 69 A CA -0.481 51.660 52.037 0.173 0.000 0.757 69 A CB 0.274 19.313 19.000 0.065 0.000 1.188 69 A HN 0.763 nan 8.150 nan 0.000 0.460 70 F N 3.404 123.317 119.950 -0.062 0.000 2.395 70 F HA 0.243 4.770 4.527 -0.000 0.000 0.347 70 F C 1.157 176.944 175.800 -0.021 0.000 1.157 70 F CA -0.519 57.367 58.000 -0.190 0.000 1.272 70 F CB 0.808 39.559 39.000 -0.415 0.000 1.607 70 F HN 0.663 nan 8.300 nan 0.000 0.571 71 S N 3.631 119.459 115.700 0.212 0.000 2.713 71 S HA 0.923 5.393 4.470 -0.000 0.000 0.283 71 S C -0.667 174.080 174.600 0.244 0.000 1.161 71 S CA -0.676 57.635 58.200 0.184 0.000 0.999 71 S CB 2.294 65.570 63.200 0.126 0.000 1.039 71 S HN 0.565 nan 8.310 nan 0.000 0.548 72 L N -2.061 119.287 121.223 0.208 0.000 2.592 72 L HA 0.631 4.971 4.340 -0.000 0.000 0.258 72 L C -0.734 176.239 176.870 0.172 0.000 0.926 72 L CA -0.656 54.317 54.840 0.222 0.000 0.885 72 L CB 1.880 44.028 42.059 0.147 0.000 1.380 72 L HN 0.857 nan 8.230 nan 0.000 0.415 73 E N 1.759 122.077 120.200 0.197 0.000 3.167 73 E HA 0.256 4.606 4.350 -0.000 0.000 0.210 73 E C -0.116 176.543 176.600 0.099 0.000 1.004 73 E CA 0.111 56.586 56.400 0.125 0.000 1.256 73 E CB 0.475 30.246 29.700 0.118 0.000 1.193 73 E HN 0.944 nan 8.360 nan 0.000 0.448 74 T N 0.313 114.916 114.554 0.082 0.000 3.205 74 T HA -0.453 3.897 4.350 -0.000 0.000 0.106 74 T C 0.994 175.719 174.700 0.041 0.000 1.675 74 T CA 2.457 64.585 62.100 0.047 0.000 0.770 74 T CB -1.423 67.464 68.868 0.032 0.000 0.894 74 T HN 0.912 nan 8.240 nan 0.000 0.387 75 S N -0.482 115.231 115.700 0.023 0.000 3.002 75 S HA -0.188 4.282 4.470 -0.000 0.000 0.289 75 S C 0.814 175.419 174.600 0.008 0.000 1.309 75 S CA 1.808 60.019 58.200 0.018 0.000 1.195 75 S CB -2.006 61.214 63.200 0.033 0.000 1.433 75 S HN 2.531 nan 8.310 nan 0.000 0.711 76 A N -1.075 121.744 122.820 -0.002 0.000 2.381 76 A HA 0.621 4.941 4.320 -0.000 0.000 0.218 76 A C 1.009 178.566 177.584 -0.045 0.000 2.810 76 A CA 0.832 52.853 52.037 -0.025 0.000 1.564 76 A CB -0.757 18.238 19.000 -0.008 0.000 0.368 76 A HN 1.511 nan 8.150 nan 0.000 0.558 77 S N 0.653 116.335 115.700 -0.030 0.000 3.364 77 S HA -0.183 4.287 4.470 -0.000 0.000 0.361 77 S C 0.555 175.134 174.600 -0.036 0.000 1.107 77 S CA 1.362 59.547 58.200 -0.025 0.000 1.029 77 S CB -1.740 61.419 63.200 -0.069 0.000 0.912 77 S HN 1.008 nan 8.310 nan 0.000 0.513 78 T N 2.744 117.265 114.554 -0.056 0.000 3.058 78 T HA 0.340 4.690 4.350 -0.000 0.000 0.249 78 T C 0.700 175.239 174.700 -0.269 0.000 0.949 78 T CA 0.540 62.523 62.100 -0.195 0.000 1.204 78 T CB -0.043 68.675 68.868 -0.250 0.000 0.963 78 T HN 0.638 nan 8.240 nan 0.000 0.634 79 A N 4.116 126.859 122.820 -0.127 0.000 2.546 79 A HA 0.366 4.686 4.320 -0.000 0.000 0.243 79 A C -0.404 177.188 177.584 0.014 0.000 1.063 79 A CA 0.101 52.177 52.037 0.065 0.000 0.757 79 A CB -0.136 18.944 19.000 0.134 0.000 0.991 79 A HN 0.718 nan 8.150 nan 0.000 0.503 80 Y N 0.882 121.307 120.300 0.209 0.000 2.429 80 Y HA 0.601 5.151 4.550 -0.000 0.000 0.342 80 Y C -0.145 175.681 175.900 -0.123 0.000 1.004 80 Y CA -0.652 57.488 58.100 0.066 0.000 1.075 80 Y CB 2.085 40.564 38.460 0.032 0.000 1.214 80 Y HN 0.660 nan 8.280 nan 0.000 0.455 81 L N 3.027 124.167 121.223 -0.138 0.000 2.386 81 L HA 0.590 4.930 4.340 -0.000 0.000 0.271 81 L C -1.018 175.737 176.870 -0.192 0.000 0.993 81 L CA -0.304 54.274 54.840 -0.436 0.000 0.819 81 L CB 1.979 43.366 42.059 -1.120 0.000 1.294 81 L HN 0.722 nan 8.230 nan 0.000 0.414 82 Q N 3.364 123.099 119.800 -0.110 0.000 2.484 82 Q HA 0.723 5.063 4.340 -0.000 0.000 0.285 82 Q C -1.800 174.174 176.000 -0.044 0.000 1.097 82 Q CA -0.808 54.953 55.803 -0.070 0.000 0.802 82 Q CB 2.543 31.255 28.738 -0.043 0.000 1.444 82 Q HN 0.664 nan 8.270 nan 0.000 0.429 83 I N 2.656 123.180 120.570 -0.076 0.000 2.563 83 I HA 0.266 4.436 4.170 -0.000 0.000 0.285 83 I C -1.051 174.969 176.117 -0.162 0.000 1.123 83 I CA -0.877 60.346 61.300 -0.128 0.000 1.059 83 I CB 1.780 39.748 38.000 -0.054 0.000 1.229 83 I HN 0.567 nan 8.210 nan 0.000 0.442 84 N N 2.775 121.338 118.700 -0.229 0.000 2.371 84 N HA 0.065 4.805 4.740 -0.000 0.000 0.243 84 N C 0.402 175.813 175.510 -0.165 0.000 1.287 84 N CA 0.237 53.179 53.050 -0.179 0.000 0.911 84 N CB 0.415 38.787 38.487 -0.193 0.000 1.142 84 N HN 0.705 nan 8.380 nan 0.000 0.451 85 S N -0.711 114.923 115.700 -0.111 0.000 3.449 85 S HA -0.233 4.237 4.470 -0.000 0.000 0.195 85 S C 0.358 174.915 174.600 -0.072 0.000 0.539 85 S CA 0.065 58.217 58.200 -0.080 0.000 1.393 85 S CB -1.726 61.427 63.200 -0.077 0.000 1.019 85 S HN 0.404 nan 8.310 nan 0.000 0.333 86 L N 1.822 123.018 121.223 -0.045 0.000 2.456 86 L HA 0.270 4.610 4.340 -0.000 0.000 0.266 86 L C 1.018 177.901 176.870 0.020 0.000 1.258 86 L CA 0.435 55.273 54.840 -0.003 0.000 0.823 86 L CB 0.138 42.213 42.059 0.027 0.000 1.100 86 L HN 0.809 nan 8.230 nan 0.000 0.531 87 K N -0.747 119.688 120.400 0.058 0.000 2.507 87 K HA 0.337 4.657 4.320 -0.000 0.000 0.284 87 K C -0.126 176.527 176.600 0.089 0.000 1.038 87 K CA -0.889 55.435 56.287 0.062 0.000 0.903 87 K CB 0.820 33.351 32.500 0.052 0.000 1.531 87 K HN 0.155 nan 8.250 nan 0.000 0.430 88 N N 0.723 119.471 118.700 0.081 0.000 2.244 88 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 88 N C 0.634 176.206 175.510 0.104 0.000 1.016 88 N CA 1.189 54.294 53.050 0.092 0.000 0.866 88 N CB 0.022 38.555 38.487 0.077 0.000 0.980 88 N HN 0.469 nan 8.380 nan 0.000 0.430 89 E N 0.483 120.744 120.200 0.101 0.000 2.516 89 E HA -0.059 4.291 4.350 -0.000 0.000 0.199 89 E C 0.298 176.991 176.600 0.155 0.000 1.069 89 E CA 0.477 56.943 56.400 0.110 0.000 0.876 89 E CB -0.040 29.716 29.700 0.094 0.000 0.843 89 E HN 0.441 nan 8.360 nan 0.000 0.530 90 D N 0.592 121.104 120.400 0.188 0.000 2.348 90 D HA -0.021 4.618 4.640 -0.000 0.000 0.211 90 D C -0.021 176.449 176.300 0.282 0.000 0.998 90 D CA 0.342 54.517 54.000 0.292 0.000 0.873 90 D CB 0.178 41.154 40.800 0.293 0.000 0.925 90 D HN 0.003 nan 8.370 nan 0.000 0.524 91 T N 1.854 116.516 114.554 0.180 0.000 2.833 91 T HA 0.339 4.689 4.350 -0.000 0.000 0.254 91 T C 0.281 175.019 174.700 0.063 0.000 0.972 91 T CA -0.068 62.113 62.100 0.135 0.000 1.246 91 T CB 0.199 69.131 68.868 0.106 0.000 0.949 91 T HN 0.060 nan 8.240 nan 0.000 0.567 92 A N 2.843 125.656 122.820 -0.012 0.000 2.525 92 A HA 0.790 5.110 4.320 -0.000 0.000 0.291 92 A C 1.092 178.497 177.584 -0.299 0.000 1.268 92 A CA -0.694 51.196 52.037 -0.245 0.000 0.712 92 A CB 0.837 19.511 19.000 -0.542 0.000 1.320 92 A HN 0.412 nan 8.150 nan 0.000 0.456 93 T N -0.971 113.387 114.554 -0.326 0.000 3.042 93 T HA 0.330 4.680 4.350 -0.000 0.000 0.245 93 T C -0.982 173.627 174.700 -0.151 0.000 1.029 93 T CA 1.064 63.044 62.100 -0.199 0.000 1.120 93 T CB -0.467 68.304 68.868 -0.161 0.000 0.917 93 T HN 0.639 nan 8.240 nan 0.000 0.467 94 Y N 0.154 120.525 120.300 0.119 0.000 2.576 94 Y HA -0.130 4.420 4.550 -0.000 0.000 0.031 94 Y C -0.513 175.467 175.900 0.132 0.000 1.769 94 Y CA -0.790 57.433 58.100 0.204 0.000 1.368 94 Y CB -1.877 36.649 38.460 0.110 0.000 2.017 94 Y HN 0.131 nan 8.280 nan 0.000 0.265 95 F N 1.268 121.423 119.950 0.342 0.000 2.631 95 F HA 0.806 5.333 4.527 -0.000 0.000 0.328 95 F C 0.109 175.836 175.800 -0.122 0.000 1.067 95 F CA -1.341 56.774 58.000 0.191 0.000 0.969 95 F CB 1.684 40.858 39.000 0.290 0.000 1.332 95 F HN 0.687 nan 8.300 nan 0.000 0.490 96 c N 0.651 119.126 118.600 -0.210 0.000 2.482 96 c HA 1.000 5.570 4.570 -0.000 0.000 0.317 96 c C -0.641 173.106 174.090 -0.572 0.000 1.197 96 c CA -0.935 54.907 56.329 -0.810 0.000 1.432 96 c CB 0.365 42.208 42.510 -1.112 0.000 2.062 96 c HN 1.110 nan 8.230 nan 0.000 0.471 97 A N 3.001 125.373 122.820 -0.747 0.000 2.486 97 A HA 0.829 5.149 4.320 -0.000 0.000 0.300 97 A C -0.608 176.754 177.584 -0.369 0.000 1.048 97 A CA -0.620 50.956 52.037 -0.769 0.000 0.696 97 A CB 1.103 19.021 19.000 -1.803 0.000 1.278 97 A HN 1.039 nan 8.150 nan 0.000 0.405 98 R N 1.372 121.718 120.500 -0.256 0.000 2.370 98 R HA 0.336 4.676 4.340 -0.000 0.000 0.309 98 R C -1.411 174.874 176.300 -0.024 0.000 1.059 98 R CA 0.016 56.045 56.100 -0.118 0.000 0.981 98 R CB 0.138 30.245 30.300 -0.321 0.000 0.972 98 R HN 0.578 nan 8.270 nan 0.000 0.437 99 F N 6.061 125.989 119.950 -0.037 0.000 2.404 99 F HA 0.334 4.861 4.527 -0.000 0.000 0.354 99 F C -0.819 174.881 175.800 -0.167 0.000 1.122 99 F CA -0.637 57.243 58.000 -0.201 0.000 1.080 99 F CB 0.695 39.542 39.000 -0.255 0.000 1.131 99 F HN 0.369 nan 8.300 nan 0.000 0.471 100 L N 6.403 127.296 121.223 -0.550 0.000 2.399 100 L HA 0.267 4.607 4.340 -0.000 0.000 0.265 100 L C 1.201 177.896 176.870 -0.292 0.000 1.089 100 L CA -0.730 53.922 54.840 -0.314 0.000 0.802 100 L CB 1.288 43.021 42.059 -0.543 0.000 1.180 100 L HN 0.708 nan 8.230 nan 0.000 0.454 101 L N 0.723 121.888 121.223 -0.097 0.000 2.261 101 L HA -0.145 4.195 4.340 -0.000 0.000 0.216 101 L C 2.260 179.068 176.870 -0.103 0.000 1.114 101 L CA 1.178 55.989 54.840 -0.047 0.000 0.777 101 L CB -0.584 41.445 42.059 -0.051 0.000 0.910 101 L HN 0.592 nan 8.230 nan 0.000 0.440 102 R N -0.080 120.305 120.500 -0.192 0.000 2.285 102 R HA -0.080 4.260 4.340 -0.000 0.000 0.213 102 R C 0.240 176.429 176.300 -0.186 0.000 1.068 102 R CA 0.277 56.302 56.100 -0.124 0.000 1.004 102 R CB 0.048 30.350 30.300 0.003 0.000 0.873 102 R HN 0.328 nan 8.270 nan 0.000 0.467 103 Q N -2.237 117.270 119.800 -0.488 0.000 2.498 103 Q HA -0.190 4.150 4.340 -0.000 0.000 0.270 103 Q C -1.328 174.109 176.000 -0.939 0.000 0.936 103 Q CA 1.192 56.606 55.803 -0.648 0.000 1.078 103 Q CB -2.634 25.996 28.738 -0.179 0.000 1.322 103 Q HN 0.622 nan 8.270 nan 0.000 0.582 104 Y N -3.065 116.445 120.300 -1.317 0.000 2.552 104 Y HA 0.721 5.271 4.550 -0.000 0.000 0.337 104 Y C -0.943 174.369 175.900 -0.979 0.000 1.094 104 Y CA -1.949 55.516 58.100 -1.058 0.000 1.028 104 Y CB 0.699 38.856 38.460 -0.505 0.000 1.321 104 Y HN -0.124 nan 8.280 nan 0.000 0.456 105 F N 3.834 123.595 119.950 -0.316 0.000 2.434 105 F HA 0.198 4.725 4.527 -0.000 0.000 0.358 105 F C 1.138 176.901 175.800 -0.061 0.000 1.136 105 F CA -0.724 57.054 58.000 -0.369 0.000 1.157 105 F CB 0.582 39.237 39.000 -0.574 0.000 1.167 105 F HN 0.726 nan 8.300 nan 0.000 0.539 106 D N 1.302 121.634 120.400 -0.113 0.000 2.339 106 D HA 0.025 4.665 4.640 -0.000 0.000 0.217 106 D C -0.205 176.134 176.300 0.065 0.000 1.050 106 D CA 0.552 54.611 54.000 0.097 0.000 0.856 106 D CB 0.447 41.216 40.800 -0.052 0.000 0.922 106 D HN 0.243 nan 8.370 nan 0.000 0.518 107 V N 1.162 121.057 119.914 -0.032 0.000 2.567 107 V HA 0.296 4.416 4.120 -0.000 0.000 0.298 107 V C -1.169 174.869 176.094 -0.093 0.000 1.047 107 V CA -1.031 61.250 62.300 -0.032 0.000 0.880 107 V CB 1.171 32.879 31.823 -0.191 0.000 1.009 107 V HN 0.034 nan 8.190 nan 0.000 0.429 108 W N 2.152 123.430 121.300 -0.037 0.000 2.630 108 W HA 0.811 5.471 4.660 -0.000 0.000 0.365 108 W C 1.068 177.585 176.519 -0.003 0.000 1.270 108 W CA 0.280 57.607 57.345 -0.029 0.000 1.291 108 W CB 1.193 30.651 29.460 -0.004 0.000 1.440 108 W HN 0.669 nan 8.180 nan 0.000 0.652 109 G N -0.250 108.735 108.800 0.310 0.000 3.387 109 G HA2 0.495 4.455 3.960 -0.000 0.000 0.195 109 G HA3 0.495 4.455 3.960 -0.000 0.000 0.195 109 G C -0.264 174.774 174.900 0.230 0.000 1.853 109 G CA 0.233 45.436 45.100 0.172 0.000 0.879 109 G HN 0.810 nan 8.290 nan 0.000 0.651 110 A N -1.743 121.159 122.820 0.137 0.000 2.504 110 A HA 0.601 4.921 4.320 -0.000 0.000 0.233 110 A C 0.974 178.402 177.584 -0.260 0.000 1.079 110 A CA 1.004 53.081 52.037 0.067 0.000 1.080 110 A CB -0.502 18.520 19.000 0.037 0.000 1.144 110 A HN 2.362 nan 8.150 nan 0.000 0.491 111 G N -0.341 108.175 108.800 -0.474 0.000 2.960 111 G HA2 0.020 3.980 3.960 -0.000 0.000 0.267 111 G HA3 0.020 3.980 3.960 -0.000 0.000 0.267 111 G C -0.155 174.548 174.900 -0.329 0.000 1.492 111 G CA 0.216 44.862 45.100 -0.756 0.000 0.953 111 G HN 1.005 nan 8.290 nan 0.000 0.555 112 T N 1.093 115.534 114.554 -0.188 0.000 2.864 112 T HA 0.517 4.867 4.350 -0.000 0.000 0.299 112 T C 0.375 175.066 174.700 -0.014 0.000 1.011 112 T CA 0.024 62.094 62.100 -0.050 0.000 0.975 112 T CB 1.242 70.133 68.868 0.039 0.000 0.962 112 T HN 0.762 nan 8.240 nan 0.000 0.448 113 T N 3.157 117.683 114.554 -0.047 0.000 2.933 113 T HA 0.100 4.450 4.350 -0.000 0.000 0.263 113 T C 0.546 175.252 174.700 0.010 0.000 0.925 113 T CA 0.056 62.137 62.100 -0.031 0.000 1.156 113 T CB -0.237 68.597 68.868 -0.056 0.000 0.916 113 T HN 0.446 nan 8.240 nan 0.000 0.601 114 V N 6.137 126.099 119.914 0.081 0.000 2.218 114 V HA 0.227 4.347 4.120 -0.000 0.000 0.261 114 V C 0.482 176.636 176.094 0.101 0.000 1.142 114 V CA -0.435 61.932 62.300 0.112 0.000 0.965 114 V CB -0.236 31.713 31.823 0.210 0.000 1.190 114 V HN 0.811 nan 8.190 nan 0.000 0.478 115 T N 5.486 120.061 114.554 0.035 0.000 2.888 115 T HA 0.258 4.608 4.350 -0.000 0.000 0.301 115 T C 0.006 174.765 174.700 0.099 0.000 1.001 115 T CA 0.151 62.274 62.100 0.039 0.000 1.147 115 T CB 1.134 69.959 68.868 -0.072 0.000 0.931 115 T HN 0.430 nan 8.240 nan 0.000 0.541 116 V N 3.778 123.769 119.914 0.129 0.000 2.313 116 V HA 0.635 4.755 4.120 -0.000 0.000 0.278 116 V C 0.186 176.371 176.094 0.152 0.000 1.017 116 V CA -0.235 62.144 62.300 0.132 0.000 0.823 116 V CB 1.010 32.907 31.823 0.123 0.000 1.010 116 V HN 0.986 nan 8.190 nan 0.000 0.443 117 S N 3.101 118.903 115.700 0.170 0.000 2.790 117 S HA 0.519 4.989 4.470 -0.000 0.000 0.292 117 S C 0.794 175.461 174.600 0.111 0.000 1.197 117 S CA 0.307 58.607 58.200 0.166 0.000 0.851 117 S CB 1.984 65.358 63.200 0.291 0.000 1.217 117 S HN 0.738 nan 8.310 nan 0.000 0.526 118 S N 0.611 116.342 115.700 0.052 0.000 2.524 118 S HA 0.530 4.999 4.470 -0.000 0.000 0.222 118 S C 0.855 175.434 174.600 -0.036 0.000 1.040 118 S CA 0.396 58.604 58.200 0.013 0.000 0.915 118 S CB -0.367 62.831 63.200 -0.004 0.000 0.831 118 S HN 1.189 nan 8.310 nan 0.000 0.492 119 A N 3.204 125.940 122.820 -0.140 0.000 2.520 119 A HA 0.332 4.652 4.320 -0.000 0.000 0.235 119 A C 0.502 178.003 177.584 -0.139 0.000 1.065 119 A CA -0.279 51.573 52.037 -0.308 0.000 0.764 119 A CB -0.091 18.384 19.000 -0.875 0.000 1.002 119 A HN 0.652 nan 8.150 nan 0.000 0.502 120 K N 1.607 121.953 120.400 -0.089 0.000 2.218 120 K HA 0.358 4.678 4.320 -0.000 0.000 0.276 120 K C -0.459 176.232 176.600 0.152 0.000 1.022 120 K CA -0.274 56.036 56.287 0.038 0.000 0.946 120 K CB 0.366 32.881 32.500 0.025 0.000 1.000 120 K HN 0.441 nan 8.250 nan 0.000 0.468 121 T N 2.442 117.123 114.554 0.212 0.000 2.928 121 T HA 0.070 4.420 4.350 -0.000 0.000 0.305 121 T C -0.025 174.821 174.700 0.243 0.000 1.035 121 T CA 0.160 62.430 62.100 0.282 0.000 1.145 121 T CB 0.402 69.369 68.868 0.165 0.000 0.963 121 T HN 0.786 nan 8.240 nan 0.000 0.545 122 T N 2.374 117.132 114.554 0.340 0.000 3.071 122 T HA 0.523 4.873 4.350 -0.000 0.000 0.311 122 T C -3.178 171.746 174.700 0.373 0.000 1.042 122 T CA -1.966 60.299 62.100 0.274 0.000 1.028 122 T CB 2.189 71.178 68.868 0.202 0.000 1.068 122 T HN 0.240 nan 8.240 nan 0.000 0.451 123 P HA 0.367 nan 4.420 nan 0.000 0.272 123 P C -2.675 174.709 177.300 0.140 0.000 1.230 123 P CA -1.344 61.940 63.100 0.306 0.000 0.788 123 P CB 0.006 31.809 31.700 0.173 0.000 0.949 124 P HA 0.189 nan 4.420 nan 0.000 0.287 124 P C -0.669 176.537 177.300 -0.156 0.000 1.270 124 P CA -0.462 62.575 63.100 -0.105 0.000 0.844 124 P CB 0.886 32.355 31.700 -0.386 0.000 1.068 125 S N 0.601 116.169 115.700 -0.220 0.000 2.475 125 S HA 0.303 4.773 4.470 -0.000 0.000 0.281 125 S C 0.133 174.358 174.600 -0.625 0.000 1.198 125 S CA -0.507 57.427 58.200 -0.444 0.000 1.063 125 S CB 0.351 63.203 63.200 -0.579 0.000 0.972 125 S HN 0.210 nan 8.310 nan 0.000 0.486 126 V N 5.210 124.808 119.914 -0.528 0.000 2.284 126 V HA 0.294 4.414 4.120 -0.000 0.000 0.274 126 V C -1.121 174.798 176.094 -0.291 0.000 1.023 126 V CA -0.748 61.320 62.300 -0.387 0.000 0.808 126 V CB -0.547 31.130 31.823 -0.243 0.000 1.035 126 V HN 0.727 nan 8.190 nan 0.000 0.445 127 Y N 5.801 126.089 120.300 -0.020 0.000 2.301 127 Y HA 0.504 5.054 4.550 -0.000 0.000 0.325 127 Y C -1.827 174.072 175.900 -0.000 0.000 1.203 127 Y CA -3.074 55.023 58.100 -0.004 0.000 1.255 127 Y CB 0.648 39.112 38.460 0.006 0.000 1.232 127 Y HN 0.362 nan 8.280 nan 0.000 0.501 128 P HA 0.288 nan 4.420 nan 0.000 0.292 128 P C -1.159 176.211 177.300 0.117 0.000 1.287 128 P CA -0.258 62.914 63.100 0.121 0.000 0.800 128 P CB 1.385 33.152 31.700 0.111 0.000 0.945 129 L N 2.975 124.263 121.223 0.109 0.000 2.265 129 L HA 0.723 5.063 4.340 -0.000 0.000 0.289 129 L C 0.405 177.300 176.870 0.041 0.000 1.033 129 L CA -0.518 54.368 54.840 0.077 0.000 0.814 129 L CB 1.357 43.462 42.059 0.077 0.000 1.203 129 L HN 0.448 nan 8.230 nan 0.000 0.423 130 A N 5.029 127.876 122.820 0.045 0.000 2.539 130 A HA 0.902 5.222 4.320 -0.000 0.000 0.296 130 A C -2.454 175.171 177.584 0.069 0.000 1.073 130 A CA -1.100 50.961 52.037 0.039 0.000 0.700 130 A CB 1.237 20.328 19.000 0.152 0.000 1.296 130 A HN 0.542 nan 8.150 nan 0.000 0.405 131 P HA 0.443 nan 4.420 nan 0.000 0.272 131 P C 0.219 177.589 177.300 0.116 0.000 1.248 131 P CA 0.210 63.370 63.100 0.100 0.000 0.799 131 P CB 0.573 32.354 31.700 0.135 0.000 0.997 132 G N -1.029 107.822 108.800 0.085 0.000 2.816 132 G HA2 0.350 4.310 3.960 -0.000 0.000 0.288 132 G HA3 0.350 4.310 3.960 -0.000 0.000 0.288 132 G C -0.627 174.309 174.900 0.060 0.000 1.334 132 G CA -0.659 44.482 45.100 0.069 0.000 0.978 132 G HN 0.396 nan 8.290 nan 0.000 0.493 133 S N 0.250 115.977 115.700 0.045 0.000 4.027 133 S HA 0.505 4.975 4.470 -0.000 0.000 0.188 133 S C 0.420 175.037 174.600 0.029 0.000 1.230 133 S CA 0.575 58.796 58.200 0.035 0.000 0.920 133 S CB -1.033 62.183 63.200 0.025 0.000 1.577 133 S HN 1.355 nan 8.310 nan 0.000 0.445 134 A N 0.285 123.126 122.820 0.034 0.000 2.441 134 A HA 0.739 5.059 4.320 -0.000 0.000 0.295 134 A C 0.415 178.018 177.584 0.032 0.000 0.992 134 A CA -0.210 51.843 52.037 0.028 0.000 0.603 134 A CB -0.568 18.445 19.000 0.023 0.000 1.385 134 A HN 1.422 nan 8.150 nan 0.000 0.470 135 A N -1.029 121.807 122.820 0.026 0.000 3.663 135 A HA 0.050 4.370 4.320 -0.000 0.000 0.254 135 A C 0.506 178.106 177.584 0.027 0.000 1.037 135 A CA 1.823 53.875 52.037 0.026 0.000 1.450 135 A CB -2.265 16.752 19.000 0.029 0.000 1.014 135 A HN 2.689 nan 8.150 nan 0.000 0.865 136 Q N -1.961 117.856 119.800 0.030 0.000 3.209 136 Q HA -0.151 4.189 4.340 -0.000 0.000 0.030 136 Q C 0.182 176.204 176.000 0.037 0.000 1.696 136 Q CA 1.413 57.233 55.803 0.029 0.000 0.251 136 Q CB -1.858 26.893 28.738 0.022 0.000 0.583 136 Q HN 1.839 nan 8.270 nan 0.000 0.322 137 T N -0.231 114.348 114.554 0.041 0.000 3.781 137 T HA 0.354 4.704 4.350 -0.000 0.000 0.286 137 T C 0.192 174.916 174.700 0.040 0.000 1.277 137 T CA -0.558 61.574 62.100 0.053 0.000 1.136 137 T CB -0.581 68.322 68.868 0.058 0.000 1.202 137 T HN 0.315 nan 8.240 nan 0.000 0.884 138 N N 2.622 121.343 118.700 0.034 0.000 2.406 138 N HA 0.251 4.991 4.740 -0.000 0.000 0.265 138 N C 1.079 176.604 175.510 0.025 0.000 1.203 138 N CA 0.535 53.600 53.050 0.025 0.000 0.945 138 N CB 0.759 39.258 38.487 0.020 0.000 1.165 138 N HN 0.613 nan 8.380 nan 0.000 0.485 139 S N 2.261 117.974 115.700 0.023 0.000 4.158 139 S HA -0.324 4.146 4.470 -0.000 0.000 0.538 139 S C 0.640 175.256 174.600 0.028 0.000 1.570 139 S CA 1.196 59.408 58.200 0.021 0.000 3.943 139 S CB -0.634 62.574 63.200 0.013 0.000 1.469 139 S HN 0.556 nan 8.310 nan 0.000 0.455 140 M N 1.358 120.970 119.600 0.019 0.000 2.103 140 M HA 0.590 5.070 4.480 -0.000 0.000 0.291 140 M C 0.369 176.685 176.300 0.027 0.000 1.216 140 M CA 0.232 55.541 55.300 0.015 0.000 1.132 140 M CB 0.413 33.008 32.600 -0.007 0.000 1.396 140 M HN 0.707 nan 8.290 nan 0.000 0.479 141 V N 0.275 120.198 119.914 0.015 0.000 2.817 141 V HA 0.449 4.569 4.120 -0.000 0.000 0.303 141 V C -0.986 175.057 176.094 -0.086 0.000 1.151 141 V CA -0.348 61.961 62.300 0.015 0.000 0.929 141 V CB 2.439 34.340 31.823 0.130 0.000 1.030 141 V HN 0.966 nan 8.190 nan 0.000 0.427 142 T N 7.807 122.296 114.554 -0.109 0.000 2.867 142 T HA 0.735 5.085 4.350 -0.000 0.000 0.282 142 T C -0.516 174.024 174.700 -0.266 0.000 1.000 142 T CA -0.289 61.706 62.100 -0.175 0.000 1.042 142 T CB 1.160 69.970 68.868 -0.097 0.000 0.973 142 T HN 0.571 nan 8.240 nan 0.000 0.465 143 L N 1.263 122.275 121.223 -0.351 0.000 2.371 143 L HA 0.837 5.176 4.340 -0.000 0.000 0.262 143 L C 0.607 177.362 176.870 -0.191 0.000 1.006 143 L CA -0.916 53.711 54.840 -0.355 0.000 0.818 143 L CB 2.318 44.049 42.059 -0.546 0.000 1.354 143 L HN 0.827 nan 8.230 nan 0.000 0.415 144 G N -0.808 108.024 108.800 0.053 0.000 3.243 144 G HA2 0.568 4.528 3.960 -0.000 0.000 0.248 144 G HA3 0.568 4.528 3.960 -0.000 0.000 0.248 144 G C -1.648 173.527 174.900 0.458 0.000 1.267 144 G CA -0.460 44.793 45.100 0.255 0.000 0.906 144 G HN 0.611 nan 8.290 nan 0.000 0.592 145 c N -0.225 118.541 118.600 0.276 0.000 2.965 145 c HA 0.329 4.899 4.570 -0.000 0.000 0.382 145 c C -1.020 173.120 174.090 0.084 0.000 0.998 145 c CA -0.941 55.468 56.329 0.133 0.000 1.289 145 c CB -0.741 41.772 42.510 0.005 0.000 1.592 145 c HN 0.802 nan 8.230 nan 0.000 0.507 146 L N 5.660 126.935 121.223 0.087 0.000 2.369 146 L HA 0.534 4.874 4.340 -0.000 0.000 0.279 146 L C -0.025 176.853 176.870 0.013 0.000 1.108 146 L CA 0.586 55.474 54.840 0.079 0.000 0.852 146 L CB 1.128 43.274 42.059 0.146 0.000 1.169 146 L HN 0.472 nan 8.230 nan 0.000 0.452 147 V N 6.354 126.257 119.914 -0.018 0.000 2.184 147 V HA 0.258 4.378 4.120 -0.000 0.000 0.262 147 V C 0.453 176.530 176.094 -0.027 0.000 1.209 147 V CA -0.592 61.640 62.300 -0.113 0.000 1.070 147 V CB -0.100 31.612 31.823 -0.185 0.000 1.244 147 V HN 0.688 nan 8.190 nan 0.000 0.477 148 K N 2.796 123.187 120.400 -0.015 0.000 2.258 148 K HA 0.557 4.877 4.320 -0.000 0.000 0.284 148 K C 0.673 177.347 176.600 0.124 0.000 1.051 148 K CA 0.481 56.828 56.287 0.099 0.000 0.923 148 K CB 0.956 33.562 32.500 0.177 0.000 1.046 148 K HN 0.830 nan 8.250 nan 0.000 0.474 149 G N 3.872 112.804 108.800 0.220 0.000 3.038 149 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.241 149 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.241 149 G C -1.117 173.972 174.900 0.315 0.000 0.968 149 G CA 0.398 45.629 45.100 0.217 0.000 0.949 149 G HN 0.720 nan 8.290 nan 0.000 0.394 150 Y N -0.159 120.197 120.300 0.092 0.000 2.818 150 Y HA 0.856 5.406 4.550 -0.000 0.000 0.341 150 Y C -1.190 174.871 175.900 0.268 0.000 1.283 150 Y CA -2.958 55.186 58.100 0.073 0.000 1.075 150 Y CB 0.727 39.075 38.460 -0.187 0.000 1.370 150 Y HN 1.273 nan 8.280 nan 0.000 0.448 151 F N 1.919 121.879 119.950 0.016 0.000 2.680 151 F HA 0.646 5.173 4.527 -0.000 0.000 0.315 151 F C -3.271 172.673 175.800 0.240 0.000 1.099 151 F CA -1.512 56.488 58.000 0.001 0.000 1.033 151 F CB 2.490 41.535 39.000 0.077 0.000 1.285 151 F HN 0.468 nan 8.300 nan 0.000 0.457 152 P HA 0.247 nan 4.420 nan 0.000 0.293 152 P C -0.098 176.829 177.300 -0.622 0.000 1.291 152 P CA -0.120 62.358 63.100 -1.036 0.000 0.867 152 P CB 2.189 33.309 31.700 -0.967 0.000 1.074 153 E N 3.441 122.981 120.200 -1.100 0.000 2.722 153 E HA -0.213 4.137 4.350 -0.000 0.000 0.245 153 E C -1.197 175.288 176.600 -0.192 0.000 1.004 153 E CA 2.106 58.013 56.400 -0.822 0.000 1.405 153 E CB -2.542 26.708 29.700 -0.750 0.000 1.325 153 E HN 0.488 nan 8.360 nan 0.000 0.479 154 P HA -0.023 nan 4.420 nan 0.000 0.255 154 P C -0.779 176.578 177.300 0.095 0.000 1.173 154 P CA 0.543 63.640 63.100 -0.005 0.000 0.780 154 P CB 0.685 32.374 31.700 -0.018 0.000 0.758 155 V N 3.653 123.593 119.914 0.044 0.000 3.147 155 V HA 0.630 4.750 4.120 -0.000 0.000 0.306 155 V C -0.401 175.675 176.094 -0.030 0.000 1.209 155 V CA -0.383 61.902 62.300 -0.025 0.000 1.023 155 V CB 2.867 34.564 31.823 -0.211 0.000 1.059 155 V HN 0.722 nan 8.190 nan 0.000 0.435 156 T N 0.766 115.288 114.554 -0.053 0.000 3.170 156 T HA 0.682 5.032 4.350 -0.000 0.000 0.315 156 T C -0.684 173.978 174.700 -0.064 0.000 0.967 156 T CA -0.435 61.643 62.100 -0.036 0.000 1.024 156 T CB 1.018 69.874 68.868 -0.020 0.000 1.018 156 T HN 0.414 nan 8.240 nan 0.000 0.449 157 V N 2.640 122.524 119.914 -0.049 0.000 3.653 157 V HA 0.909 5.029 4.120 -0.000 0.000 0.282 157 V C 0.952 176.997 176.094 -0.082 0.000 0.993 157 V CA -0.130 62.111 62.300 -0.098 0.000 0.986 157 V CB 1.311 33.114 31.823 -0.033 0.000 1.249 157 V HN 1.326 nan 8.190 nan 0.000 0.423 158 T N -0.678 113.763 114.554 -0.187 0.000 3.163 158 T HA 0.204 4.554 4.350 -0.000 0.000 0.378 158 T C -2.739 171.779 174.700 -0.303 0.000 1.794 158 T CA -0.628 61.432 62.100 -0.066 0.000 1.055 158 T CB -0.053 68.798 68.868 -0.028 0.000 1.792 158 T HN 0.549 nan 8.240 nan 0.000 0.504 159 W N 3.395 124.683 121.300 -0.020 0.000 2.600 159 W HA 0.610 5.270 4.660 -0.000 0.000 0.325 159 W C 0.668 177.181 176.519 -0.012 0.000 1.034 159 W CA -0.438 56.895 57.345 -0.019 0.000 1.226 159 W CB 0.860 30.301 29.460 -0.031 0.000 1.379 159 W HN 0.936 nan 8.180 nan 0.000 0.466 160 N N 1.144 119.934 118.700 0.150 0.000 2.714 160 N HA -0.270 4.470 4.740 -0.000 0.000 0.250 160 N C 0.476 176.025 175.510 0.064 0.000 1.117 160 N CA 1.579 54.690 53.050 0.103 0.000 0.719 160 N CB -1.679 36.884 38.487 0.127 0.000 1.081 160 N HN 0.490 nan 8.380 nan 0.000 0.557 161 S N -3.756 111.966 115.700 0.038 0.000 3.270 161 S HA -0.162 4.308 4.470 -0.000 0.000 0.293 161 S C 1.347 175.970 174.600 0.038 0.000 1.278 161 S CA 1.903 60.115 58.200 0.021 0.000 1.038 161 S CB -1.433 61.776 63.200 0.014 0.000 1.218 161 S HN 1.689 nan 8.310 nan 0.000 0.659 162 G N -0.875 107.966 108.800 0.067 0.000 2.296 162 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.188 162 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.188 162 G C 0.585 175.520 174.900 0.058 0.000 1.000 162 G CA 0.444 45.582 45.100 0.062 0.000 0.672 162 G HN 0.792 nan 8.290 nan 0.000 0.483 163 S N 0.008 115.746 115.700 0.063 0.000 2.493 163 S HA 0.160 4.630 4.470 -0.000 0.000 0.243 163 S C 0.777 175.407 174.600 0.050 0.000 0.991 163 S CA 0.817 59.048 58.200 0.052 0.000 0.957 163 S CB -0.096 63.139 63.200 0.058 0.000 0.756 163 S HN 0.501 nan 8.310 nan 0.000 0.521 164 L N 1.310 122.574 121.223 0.070 0.000 2.514 164 L HA 0.268 4.608 4.340 -0.000 0.000 0.257 164 L C 0.626 177.508 176.870 0.021 0.000 1.101 164 L CA -0.269 54.590 54.840 0.032 0.000 0.911 164 L CB 1.467 43.545 42.059 0.031 0.000 1.162 164 L HN 0.131 nan 8.230 nan 0.000 0.477 165 S N -1.370 114.326 115.700 -0.008 0.000 2.497 165 S HA 0.092 4.562 4.470 -0.000 0.000 0.221 165 S C 0.848 175.403 174.600 -0.075 0.000 1.037 165 S CA -0.046 58.145 58.200 -0.016 0.000 0.920 165 S CB 0.308 63.508 63.200 0.001 0.000 0.800 165 S HN 0.512 nan 8.310 nan 0.000 0.505 166 S N 0.611 116.256 115.700 -0.093 0.000 2.601 166 S HA 0.624 5.094 4.470 -0.000 0.000 0.271 166 S C 1.212 175.690 174.600 -0.202 0.000 1.305 166 S CA -0.038 58.086 58.200 -0.127 0.000 1.022 166 S CB 0.553 63.699 63.200 -0.090 0.000 0.940 166 S HN 1.465 nan 8.310 nan 0.000 0.525 167 G N -0.133 108.510 108.800 -0.262 0.000 2.155 167 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.257 167 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.257 167 G C -0.065 174.527 174.900 -0.513 0.000 0.983 167 G CA 0.146 45.031 45.100 -0.357 0.000 0.676 167 G HN 1.073 nan 8.290 nan 0.000 0.528 168 V N 0.458 120.087 119.914 -0.475 0.000 2.427 168 V HA 0.586 4.706 4.120 -0.000 0.000 0.286 168 V C 0.063 175.910 176.094 -0.411 0.000 1.034 168 V CA -0.587 61.467 62.300 -0.410 0.000 0.893 168 V CB 1.452 33.148 31.823 -0.212 0.000 0.982 168 V HN 0.412 nan 8.190 nan 0.000 0.452 169 H N 1.711 120.699 119.070 -0.138 0.000 2.970 169 H HA 0.425 4.981 4.556 -0.000 0.000 0.315 169 H C -0.508 174.669 175.328 -0.251 0.000 0.992 169 H CA -0.474 55.404 56.048 -0.285 0.000 1.363 169 H CB 1.443 30.948 29.762 -0.428 0.000 1.532 169 H HN 0.588 nan 8.280 nan 0.000 0.514 170 T N 4.860 119.381 114.554 -0.055 0.000 2.801 170 T HA 0.207 4.557 4.350 -0.000 0.000 0.306 170 T C -0.178 174.532 174.700 0.017 0.000 1.020 170 T CA -0.702 61.470 62.100 0.121 0.000 0.948 170 T CB -0.178 68.783 68.868 0.155 0.000 0.962 170 T HN 0.205 nan 8.240 nan 0.000 0.465 171 F N 3.381 123.393 119.950 0.104 0.000 2.450 171 F HA 0.380 4.907 4.527 -0.000 0.000 0.339 171 F C -1.763 174.087 175.800 0.083 0.000 1.146 171 F CA -2.722 55.325 58.000 0.077 0.000 1.267 171 F CB -0.583 38.457 39.000 0.067 0.000 1.178 171 F HN 0.300 nan 8.300 nan 0.000 0.585 172 P HA 0.216 nan 4.420 nan 0.000 0.272 172 P C -0.779 176.649 177.300 0.213 0.000 1.223 172 P CA -0.290 62.918 63.100 0.181 0.000 0.784 172 P CB 0.537 32.318 31.700 0.134 0.000 0.923 173 A N 2.192 125.147 122.820 0.226 0.000 2.466 173 A HA 0.424 4.744 4.320 -0.000 0.000 0.238 173 A C -0.274 177.464 177.584 0.257 0.000 1.074 173 A CA 0.229 52.446 52.037 0.300 0.000 0.774 173 A CB -0.117 19.116 19.000 0.388 0.000 1.015 173 A HN 0.372 nan 8.150 nan 0.000 0.498 174 V N 2.447 122.474 119.914 0.189 0.000 2.888 174 V HA 0.279 4.399 4.120 -0.000 0.000 0.309 174 V C -0.402 175.625 176.094 -0.111 0.000 1.114 174 V CA -1.013 61.314 62.300 0.046 0.000 0.940 174 V CB 1.726 33.575 31.823 0.044 0.000 1.021 174 V HN 0.773 nan 8.190 nan 0.000 0.426 175 L N 3.162 124.228 121.223 -0.262 0.000 2.410 175 L HA 0.310 4.650 4.340 -0.000 0.000 0.273 175 L C 0.559 177.331 176.870 -0.164 0.000 1.152 175 L CA 0.880 55.504 54.840 -0.359 0.000 0.855 175 L CB 0.702 42.546 42.059 -0.358 0.000 1.129 175 L HN 0.955 nan 8.230 nan 0.000 0.463 176 Q N 2.279 122.001 119.800 -0.129 0.000 2.470 176 Q HA 0.224 4.564 4.340 -0.000 0.000 0.389 176 Q C -0.855 175.115 176.000 -0.050 0.000 0.888 176 Q CA -0.105 55.665 55.803 -0.055 0.000 1.106 176 Q CB 0.362 29.096 28.738 -0.007 0.000 1.368 176 Q HN 0.774 nan 8.270 nan 0.000 0.403 177 S N 1.958 117.614 115.700 -0.074 0.000 3.974 177 S HA -0.073 4.397 4.470 -0.000 0.000 0.641 177 S C -0.356 174.199 174.600 -0.075 0.000 0.627 177 S CA 0.435 58.598 58.200 -0.062 0.000 1.384 177 S CB -1.134 62.045 63.200 -0.034 0.000 0.778 177 S HN 0.916 nan 8.310 nan 0.000 0.856 178 D N -1.618 118.719 120.400 -0.105 0.000 3.006 178 D HA -0.214 4.426 4.640 -0.000 0.000 0.208 178 D C -0.224 176.007 176.300 -0.116 0.000 1.116 178 D CA 1.814 55.740 54.000 -0.124 0.000 0.998 178 D CB -0.599 40.133 40.800 -0.114 0.000 1.124 178 D HN 0.569 nan 8.370 nan 0.000 0.413 179 L N 0.087 121.260 121.223 -0.084 0.000 2.470 179 L HA 0.365 4.705 4.340 -0.000 0.000 0.268 179 L C -0.360 176.467 176.870 -0.072 0.000 0.964 179 L CA -0.905 53.939 54.840 0.006 0.000 0.839 179 L CB 1.387 43.471 42.059 0.042 0.000 1.276 179 L HN -0.171 nan 8.230 nan 0.000 0.403 180 Y N 1.638 121.811 120.300 -0.213 0.000 2.245 180 Y HA 0.508 5.058 4.550 -0.000 0.000 0.355 180 Y C 1.041 176.880 175.900 -0.101 0.000 1.278 180 Y CA 0.481 58.379 58.100 -0.337 0.000 1.593 180 Y CB 0.664 38.620 38.460 -0.839 0.000 1.393 180 Y HN 0.612 nan 8.280 nan 0.000 0.662 181 T N 0.985 115.721 114.554 0.304 0.000 3.168 181 T HA 0.536 4.886 4.350 -0.000 0.000 0.373 181 T C -2.311 172.574 174.700 0.310 0.000 1.681 181 T CA -0.792 61.534 62.100 0.377 0.000 1.135 181 T CB 0.238 69.218 68.868 0.186 0.000 1.477 181 T HN 0.783 nan 8.240 nan 0.000 0.480 182 L N 1.274 122.642 121.223 0.243 0.000 2.653 182 L HA 0.966 5.306 4.340 -0.000 0.000 0.257 182 L C -0.463 176.478 176.870 0.117 0.000 0.969 182 L CA -0.653 54.297 54.840 0.184 0.000 0.869 182 L CB 1.447 43.646 42.059 0.233 0.000 1.439 182 L HN 0.727 nan 8.230 nan 0.000 0.414 183 S N 0.389 116.156 115.700 0.111 0.000 2.766 183 S HA 0.955 5.425 4.470 -0.000 0.000 0.307 183 S C -0.297 174.512 174.600 0.349 0.000 1.121 183 S CA -0.231 58.028 58.200 0.099 0.000 0.980 183 S CB 1.582 64.712 63.200 -0.117 0.000 1.159 183 S HN 1.403 nan 8.310 nan 0.000 0.546 184 S N 0.239 116.176 115.700 0.395 0.000 2.562 184 S HA 0.642 5.112 4.470 -0.000 0.000 0.274 184 S C -1.120 173.819 174.600 0.565 0.000 1.160 184 S CA -0.492 58.054 58.200 0.578 0.000 0.933 184 S CB 0.961 64.469 63.200 0.513 0.000 1.100 184 S HN 1.380 nan 8.310 nan 0.000 0.468 185 S N 2.747 118.720 115.700 0.456 0.000 2.566 185 S HA 0.919 5.389 4.470 -0.000 0.000 0.298 185 S C -0.802 173.622 174.600 -0.294 0.000 1.083 185 S CA -0.735 57.543 58.200 0.130 0.000 0.978 185 S CB 1.658 64.993 63.200 0.224 0.000 1.073 185 S HN 1.108 nan 8.310 nan 0.000 0.491 186 V N 0.739 120.265 119.914 -0.648 0.000 3.078 186 V HA 0.836 4.956 4.120 -0.000 0.000 0.311 186 V C -1.275 174.500 176.094 -0.531 0.000 1.138 186 V CA -0.194 61.603 62.300 -0.838 0.000 1.007 186 V CB 2.508 33.364 31.823 -1.611 0.000 1.045 186 V HN 1.175 nan 8.190 nan 0.000 0.432 187 T N 3.607 117.915 114.554 -0.409 0.000 2.971 187 T HA 0.681 5.031 4.350 -0.000 0.000 0.304 187 T C -1.095 173.484 174.700 -0.201 0.000 1.038 187 T CA -0.318 61.625 62.100 -0.262 0.000 1.007 187 T CB 1.449 70.210 68.868 -0.179 0.000 1.055 187 T HN 1.233 nan 8.240 nan 0.000 0.451 188 V N 1.132 120.963 119.914 -0.138 0.000 2.971 188 V HA 0.791 4.911 4.120 -0.000 0.000 0.309 188 V C -3.164 172.926 176.094 -0.006 0.000 1.130 188 V CA -3.205 59.055 62.300 -0.066 0.000 0.964 188 V CB 1.716 33.515 31.823 -0.041 0.000 1.029 188 V HN 0.522 nan 8.190 nan 0.000 0.427 189 P HA 0.067 nan 4.420 nan 0.000 0.264 189 P C 0.951 178.291 177.300 0.067 0.000 1.179 189 P CA 0.612 63.728 63.100 0.027 0.000 0.763 189 P CB 0.759 32.470 31.700 0.020 0.000 0.806 190 S N 2.052 117.794 115.700 0.071 0.000 2.447 190 S HA -0.117 4.353 4.470 -0.000 0.000 0.233 190 S C 1.852 176.497 174.600 0.076 0.000 1.006 190 S CA 1.427 59.688 58.200 0.102 0.000 0.957 190 S CB -0.849 62.401 63.200 0.084 0.000 0.773 190 S HN 0.586 nan 8.310 nan 0.000 0.507 191 S N 0.710 116.439 115.700 0.050 0.000 2.440 191 S HA -0.125 4.344 4.470 -0.000 0.000 0.238 191 S C 1.640 176.261 174.600 0.036 0.000 1.010 191 S CA 1.604 59.823 58.200 0.032 0.000 0.972 191 S CB -1.057 62.157 63.200 0.023 0.000 0.774 191 S HN 0.789 nan 8.310 nan 0.000 0.501 192 T N -2.404 112.190 114.554 0.067 0.000 3.538 192 T HA 0.180 4.530 4.350 -0.000 0.000 0.204 192 T C 0.285 175.050 174.700 0.108 0.000 0.870 192 T CA -0.417 61.733 62.100 0.083 0.000 1.727 192 T CB -1.085 67.848 68.868 0.108 0.000 1.685 192 T HN 0.446 nan 8.240 nan 0.000 0.454 193 W N 3.874 125.178 121.300 0.006 0.000 2.193 193 W HA 0.304 4.964 4.660 -0.000 0.000 0.338 193 W C -2.115 174.409 176.519 0.008 0.000 1.310 193 W CA -1.628 55.724 57.345 0.012 0.000 1.243 193 W CB 0.561 30.028 29.460 0.013 0.000 1.165 193 W HN 0.308 nan 8.180 nan 0.000 0.566 194 P HA -0.221 nan 4.420 nan 0.000 0.215 194 P C 1.046 177.881 177.300 -0.775 0.000 1.157 194 P CA 2.144 64.368 63.100 -1.460 0.000 0.874 194 P CB 0.017 31.115 31.700 -1.003 0.000 0.790 195 S N 0.007 115.503 115.700 -0.340 0.000 3.062 195 S HA -0.063 4.407 4.470 -0.000 0.000 0.248 195 S C 0.418 174.981 174.600 -0.061 0.000 1.015 195 S CA 0.879 58.981 58.200 -0.164 0.000 1.109 195 S CB -1.082 62.061 63.200 -0.094 0.000 0.850 195 S HN 0.146 nan 8.310 nan 0.000 0.531 196 E N -0.183 120.004 120.200 -0.022 0.000 2.392 196 E HA 0.206 4.556 4.350 -0.000 0.000 0.279 196 E C -0.825 175.905 176.600 0.216 0.000 0.964 196 E CA -0.568 55.899 56.400 0.111 0.000 0.777 196 E CB 1.306 31.100 29.700 0.157 0.000 1.249 196 E HN -0.080 nan 8.360 nan 0.000 0.449 197 T N 0.849 115.506 114.554 0.172 0.000 3.781 197 T HA 0.219 4.569 4.350 -0.000 0.000 0.286 197 T C 0.275 175.106 174.700 0.218 0.000 1.277 197 T CA -0.211 61.999 62.100 0.183 0.000 1.136 197 T CB -0.619 68.317 68.868 0.114 0.000 1.202 197 T HN 0.060 nan 8.240 nan 0.000 0.884 198 V N 3.647 123.747 119.914 0.310 0.000 2.385 198 V HA 0.354 4.474 4.120 -0.000 0.000 0.269 198 V C 0.557 176.807 176.094 0.260 0.000 1.043 198 V CA -0.543 61.919 62.300 0.270 0.000 0.906 198 V CB 0.617 32.540 31.823 0.167 0.000 0.995 198 V HN 0.683 nan 8.190 nan 0.000 0.467 199 T N 3.479 118.159 114.554 0.210 0.000 2.861 199 T HA 0.338 4.688 4.350 -0.000 0.000 0.287 199 T C -0.088 174.516 174.700 -0.160 0.000 1.003 199 T CA -0.492 61.640 62.100 0.054 0.000 0.977 199 T CB 1.275 70.157 68.868 0.023 0.000 0.996 199 T HN 0.894 nan 8.240 nan 0.000 0.448 200 c N 3.261 121.569 118.600 -0.488 0.000 2.185 200 c HA 0.470 5.040 4.570 -0.000 0.000 0.357 200 c C 0.466 174.198 174.090 -0.596 0.000 1.053 200 c CA -1.842 53.855 56.329 -1.055 0.000 1.552 200 c CB -1.770 39.624 42.510 -1.860 0.000 1.679 200 c HN 0.803 nan 8.230 nan 0.000 0.453 201 N N 1.678 120.138 118.700 -0.401 0.000 2.438 201 N HA 0.214 4.954 4.740 -0.000 0.000 0.267 201 N C -0.597 174.763 175.510 -0.251 0.000 1.222 201 N CA 0.054 52.955 53.050 -0.248 0.000 0.930 201 N CB 1.584 39.980 38.487 -0.153 0.000 1.083 201 N HN 0.645 nan 8.380 nan 0.000 0.476 202 V N 0.881 120.666 119.914 -0.216 0.000 2.444 202 V HA 0.736 4.856 4.120 -0.000 0.000 0.294 202 V C -0.390 175.622 176.094 -0.136 0.000 1.022 202 V CA -0.709 61.477 62.300 -0.189 0.000 0.850 202 V CB 1.003 32.690 31.823 -0.226 0.000 0.992 202 V HN 0.914 nan 8.190 nan 0.000 0.426 203 A N 5.054 127.815 122.820 -0.099 0.000 2.294 203 A HA 0.716 5.036 4.320 -0.000 0.000 0.330 203 A C -0.465 177.115 177.584 -0.006 0.000 1.133 203 A CA -0.510 51.496 52.037 -0.051 0.000 0.836 203 A CB 0.805 19.782 19.000 -0.038 0.000 1.190 203 A HN 1.194 nan 8.150 nan 0.000 0.492 204 H N 2.122 121.130 119.070 -0.103 0.000 2.607 204 H HA 0.290 4.846 4.556 -0.000 0.000 0.248 204 H C -2.341 172.961 175.328 -0.043 0.000 1.355 204 H CA -1.844 54.152 56.048 -0.087 0.000 1.524 204 H CB 1.362 31.065 29.762 -0.099 0.000 1.563 204 H HN 0.379 nan 8.280 nan 0.000 0.509 205 P HA -0.229 nan 4.420 nan 0.000 0.217 205 P C 1.315 178.493 177.300 -0.204 0.000 1.148 205 P CA 1.908 64.948 63.100 -0.100 0.000 0.834 205 P CB 0.268 31.944 31.700 -0.040 0.000 0.783 206 A N 0.267 122.866 122.820 -0.368 0.000 1.829 206 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 206 A C 2.163 179.525 177.584 -0.371 0.000 1.207 206 A CA 2.554 54.373 52.037 -0.363 0.000 0.622 206 A CB -1.685 17.108 19.000 -0.345 0.000 0.846 206 A HN 0.324 nan 8.150 nan 0.000 0.447 207 S N -0.355 114.973 115.700 -0.620 0.000 2.803 207 S HA 0.141 4.611 4.470 -0.000 0.000 0.226 207 S C 0.607 175.102 174.600 -0.176 0.000 0.962 207 S CA 0.867 58.907 58.200 -0.267 0.000 0.968 207 S CB -0.903 62.226 63.200 -0.118 0.000 0.786 207 S HN 1.015 nan 8.310 nan 0.000 0.527 208 S N -0.116 115.471 115.700 -0.189 0.000 3.350 208 S HA -0.172 4.298 4.470 -0.000 0.000 0.341 208 S C 0.436 174.994 174.600 -0.070 0.000 1.176 208 S CA 1.305 59.443 58.200 -0.103 0.000 0.972 208 S CB -2.436 60.725 63.200 -0.065 0.000 0.953 208 S HN 0.777 nan 8.310 nan 0.000 0.565 209 T N 2.341 116.853 114.554 -0.071 0.000 2.934 209 T HA 0.581 4.931 4.350 -0.000 0.000 0.283 209 T C 0.067 174.757 174.700 -0.017 0.000 1.005 209 T CA -0.578 61.508 62.100 -0.023 0.000 1.041 209 T CB 1.114 69.992 68.868 0.017 0.000 1.042 209 T HN 0.521 nan 8.240 nan 0.000 0.505 210 K N 0.531 120.915 120.400 -0.027 0.000 2.707 210 K HA 0.501 4.821 4.320 -0.000 0.000 0.283 210 K C -1.679 174.887 176.600 -0.056 0.000 1.105 210 K CA -0.754 55.507 56.287 -0.044 0.000 1.018 210 K CB 0.706 33.181 32.500 -0.043 0.000 1.315 210 K HN 0.366 nan 8.250 nan 0.000 0.495 211 V N 2.052 121.919 119.914 -0.078 0.000 2.617 211 V HA 0.386 4.506 4.120 -0.000 0.000 0.298 211 V C -1.236 174.794 176.094 -0.107 0.000 1.048 211 V CA -0.041 62.208 62.300 -0.085 0.000 0.964 211 V CB 1.558 33.321 31.823 -0.099 0.000 1.004 211 V HN 0.836 nan 8.190 nan 0.000 0.466 212 D N 4.994 125.340 120.400 -0.090 0.000 2.441 212 D HA 0.324 4.964 4.640 -0.000 0.000 0.287 212 D C -0.706 175.544 176.300 -0.083 0.000 1.198 212 D CA -0.369 53.570 54.000 -0.103 0.000 0.894 212 D CB 0.600 41.357 40.800 -0.072 0.000 1.070 212 D HN 0.276 nan 8.370 nan 0.000 0.499 213 K N 1.696 122.034 120.400 -0.104 0.000 2.297 213 K HA 0.270 4.590 4.320 -0.000 0.000 0.286 213 K C 0.297 176.873 176.600 -0.040 0.000 1.053 213 K CA -0.312 55.940 56.287 -0.057 0.000 0.940 213 K CB 1.331 33.800 32.500 -0.053 0.000 1.019 213 K HN 0.228 nan 8.250 nan 0.000 0.475 214 K N 2.309 122.721 120.400 0.020 0.000 2.174 214 K HA 0.275 4.595 4.320 -0.000 0.000 0.275 214 K C 0.044 176.719 176.600 0.125 0.000 1.015 214 K CA -0.815 55.517 56.287 0.074 0.000 0.933 214 K CB 0.629 33.183 32.500 0.090 0.000 1.025 214 K HN 0.242 nan 8.250 nan 0.000 0.463 215 I N 2.999 123.684 120.570 0.192 0.000 2.347 215 I HA 0.009 4.179 4.170 -0.000 0.000 0.294 215 I C -0.318 176.036 176.117 0.396 0.000 1.090 215 I CA -0.040 61.405 61.300 0.241 0.000 1.314 215 I CB 0.450 38.539 38.000 0.148 0.000 1.423 215 I HN 0.213 nan 8.210 nan 0.000 0.503 216 V N 9.171 129.260 119.914 0.292 0.000 2.439 216 V HA 0.402 4.522 4.120 -0.000 0.000 0.282 216 V C -1.500 174.774 176.094 0.300 0.000 1.039 216 V CA -1.352 61.103 62.300 0.258 0.000 0.913 216 V CB 1.027 32.936 31.823 0.144 0.000 0.983 216 V HN 0.630 nan 8.190 nan 0.000 0.460 217 P HA 0.204 nan 4.420 nan 0.000 0.272 217 P C 0.070 177.442 177.300 0.120 0.000 1.254 217 P CA -0.307 62.902 63.100 0.182 0.000 0.795 217 P CB 0.707 32.332 31.700 -0.125 0.000 1.022 218 R N 0.000 120.565 120.500 0.109 0.000 2.786 218 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 218 R CA 0.000 56.144 56.100 0.073 0.000 0.921 218 R CB 0.000 30.323 30.300 0.039 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535