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 1yso_1_A DATA FIRST_RESID 1 DATA SEQUENCE VQAVAVLKGD AGVSGVVKFE QASESEPTTV SYEIAGNSPN AERGFHIHEF DATA SEQUENCE GDATNGcVSA GPHFNPFKKT HGAPTDEVRH VGDMGNVKTD ENGVAKGSFK DATA SEQUENCE DSLIKLIGPT SVVGRSVVIH AGQDDLGKGD TEESLKTGNA GPRPAcGVIG DATA SEQUENCE LTN 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.115 176.094 0.035 0.000 1.182 1 V CA 0.000 62.313 62.300 0.022 0.000 1.235 1 V CB 0.000 31.832 31.823 0.015 0.000 1.184 2 Q N 2.038 121.860 119.800 0.037 0.000 2.377 2 Q HA 0.914 5.254 4.340 0.000 0.000 0.271 2 Q C -0.483 175.557 176.000 0.067 0.000 1.077 2 Q CA -0.597 55.242 55.803 0.060 0.000 0.820 2 Q CB 3.086 31.852 28.738 0.047 0.000 1.347 2 Q HN 1.062 nan 8.270 nan 0.000 0.444 3 A N 1.005 123.899 122.820 0.124 0.000 2.593 3 A HA 0.874 5.194 4.320 0.000 0.000 0.290 3 A C -1.712 176.014 177.584 0.237 0.000 1.126 3 A CA -0.607 51.504 52.037 0.124 0.000 0.695 3 A CB 2.145 21.165 19.000 0.033 0.000 1.290 3 A HN 0.435 nan 8.150 nan 0.000 0.414 4 V N -0.625 119.410 119.914 0.202 0.000 3.048 4 V HA 0.819 4.939 4.120 0.000 0.000 0.303 4 V C -0.956 175.252 176.094 0.191 0.000 1.214 4 V CA 0.231 62.656 62.300 0.207 0.000 0.984 4 V CB 1.914 33.800 31.823 0.105 0.000 1.054 4 V HN 2.211 nan 8.190 nan 0.000 0.430 5 A N 4.980 127.929 122.820 0.215 0.000 2.356 5 A HA 0.861 5.181 4.320 0.000 0.000 0.310 5 A C -1.225 176.428 177.584 0.115 0.000 1.075 5 A CA -0.547 51.587 52.037 0.161 0.000 0.746 5 A CB 1.943 21.072 19.000 0.214 0.000 1.221 5 A HN 1.139 nan 8.150 nan 0.000 0.443 6 V N 3.834 123.795 119.914 0.078 0.000 2.370 6 V HA 0.290 4.410 4.120 0.000 0.000 0.279 6 V C -0.127 176.000 176.094 0.055 0.000 1.029 6 V CA -0.268 62.067 62.300 0.060 0.000 0.870 6 V CB 1.077 32.925 31.823 0.041 0.000 0.984 6 V HN 0.738 nan 8.190 nan 0.000 0.451 7 L N 5.838 127.097 121.223 0.059 0.000 2.281 7 L HA 0.537 4.877 4.340 0.000 0.000 0.285 7 L C 0.092 176.978 176.870 0.028 0.000 1.074 7 L CA -0.102 54.767 54.840 0.049 0.000 0.817 7 L CB 0.563 42.660 42.059 0.064 0.000 1.168 7 L HN 0.590 nan 8.230 nan 0.000 0.434 8 K N 1.652 122.062 120.400 0.017 0.000 2.482 8 K HA 0.878 5.198 4.320 0.000 0.000 0.257 8 K C -0.362 176.238 176.600 0.001 0.000 0.969 8 K CA -0.681 55.611 56.287 0.009 0.000 0.842 8 K CB 2.714 35.220 32.500 0.010 0.000 1.359 8 K HN 0.714 nan 8.250 nan 0.000 0.441 9 G N -0.051 108.748 108.800 -0.000 0.000 2.488 9 G HA2 0.135 4.095 3.960 0.000 0.000 0.301 9 G HA3 0.135 4.095 3.960 0.000 0.000 0.301 9 G C -1.225 173.674 174.900 -0.001 0.000 1.339 9 G CA -0.580 44.517 45.100 -0.004 0.000 0.803 9 G HN 0.549 nan 8.290 nan 0.000 0.482 10 D N 0.118 120.517 120.400 -0.001 0.000 2.368 10 D HA 0.273 4.913 4.640 0.000 0.000 0.218 10 D C 1.521 177.822 176.300 0.001 0.000 1.112 10 D CA 0.644 54.645 54.000 0.001 0.000 0.834 10 D CB 1.225 42.026 40.800 0.001 0.000 0.953 10 D HN 0.454 nan 8.370 nan 0.000 0.505 11 A N 0.105 122.926 122.820 0.001 0.000 2.465 11 A HA 0.529 4.849 4.320 0.000 0.000 0.255 11 A C 1.639 179.224 177.584 0.003 0.000 1.274 11 A CA 0.431 52.470 52.037 0.002 0.000 0.920 11 A CB 0.212 19.213 19.000 0.003 0.000 1.033 11 A HN 0.178 nan 8.150 nan 0.000 0.516 12 G N -1.404 107.397 108.800 0.002 0.000 2.175 12 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 12 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 12 G C 0.176 175.077 174.900 0.001 0.000 0.982 12 G CA 0.176 45.277 45.100 0.002 0.000 0.641 12 G HN 0.841 nan 8.290 nan 0.000 0.527 13 V N 1.674 121.589 119.914 0.001 0.000 2.481 13 V HA 0.796 4.916 4.120 0.000 0.000 0.286 13 V C 0.518 176.613 176.094 0.002 0.000 1.042 13 V CA 0.321 62.620 62.300 -0.000 0.000 0.928 13 V CB 1.494 33.315 31.823 -0.004 0.000 0.986 13 V HN 1.258 nan 8.190 nan 0.000 0.462 14 S N 2.521 118.224 115.700 0.005 0.000 2.588 14 S HA 0.994 5.464 4.470 0.000 0.000 0.269 14 S C -0.463 174.147 174.600 0.017 0.000 1.157 14 S CA -0.128 58.079 58.200 0.012 0.000 0.824 14 S CB 2.126 65.332 63.200 0.010 0.000 1.126 14 S HN 1.557 nan 8.310 nan 0.000 0.464 15 G N -0.577 108.240 108.800 0.028 0.000 2.320 15 G HA2 0.534 4.494 3.960 0.000 0.000 0.296 15 G HA3 0.534 4.494 3.960 0.000 0.000 0.296 15 G C -2.207 172.724 174.900 0.051 0.000 1.306 15 G CA -0.134 44.988 45.100 0.037 0.000 0.836 15 G HN 1.400 nan 8.290 nan 0.000 0.517 16 V N -0.482 119.468 119.914 0.059 0.000 2.760 16 V HA 0.708 4.828 4.120 0.000 0.000 0.309 16 V C -0.618 175.523 176.094 0.079 0.000 1.077 16 V CA -0.653 61.683 62.300 0.061 0.000 0.910 16 V CB 1.892 33.734 31.823 0.031 0.000 1.008 16 V HN 0.798 nan 8.190 nan 0.000 0.424 17 V N 4.597 124.560 119.914 0.082 0.000 2.531 17 V HA 0.544 4.664 4.120 0.000 0.000 0.301 17 V C -0.308 175.718 176.094 -0.113 0.000 1.034 17 V CA -0.901 61.407 62.300 0.014 0.000 0.865 17 V CB 1.957 33.829 31.823 0.082 0.000 0.995 17 V HN 0.834 nan 8.190 nan 0.000 0.424 18 K N 3.932 124.190 120.400 -0.238 0.000 2.203 18 K HA 0.778 5.098 4.320 0.000 0.000 0.251 18 K C -1.600 174.773 176.600 -0.378 0.000 0.944 18 K CA -0.493 55.697 56.287 -0.162 0.000 0.829 18 K CB 2.284 34.738 32.500 -0.076 0.000 1.125 18 K HN 0.445 nan 8.250 nan 0.000 0.430 19 F N 0.685 120.626 119.950 -0.015 0.000 2.565 19 F HA 0.371 4.898 4.527 0.000 0.000 0.313 19 F C -0.148 175.638 175.800 -0.024 0.000 1.091 19 F CA -0.742 57.240 58.000 -0.031 0.000 0.915 19 F CB 2.275 41.260 39.000 -0.025 0.000 1.208 19 F HN 0.449 nan 8.300 nan 0.000 0.453 20 E N 2.295 122.581 120.200 0.144 0.000 2.290 20 E HA 0.365 4.715 4.350 0.000 0.000 0.274 20 E C -1.820 174.826 176.600 0.076 0.000 0.889 20 E CA -0.650 55.801 56.400 0.086 0.000 0.760 20 E CB 2.119 31.841 29.700 0.038 0.000 1.206 20 E HN 0.726 nan 8.360 nan 0.000 0.419 21 Q N 3.290 123.127 119.800 0.063 0.000 2.271 21 Q HA 0.528 4.868 4.340 0.000 0.000 0.268 21 Q C -0.814 175.208 176.000 0.037 0.000 1.021 21 Q CA -0.138 55.696 55.803 0.052 0.000 0.802 21 Q CB 1.796 30.569 28.738 0.058 0.000 1.282 21 Q HN 0.673 nan 8.270 nan 0.000 0.431 22 A N 2.488 125.327 122.820 0.032 0.000 1.898 22 A HA 0.139 4.459 4.320 0.000 0.000 0.214 22 A C 0.408 178.006 177.584 0.023 0.000 1.183 22 A CA 1.550 53.602 52.037 0.025 0.000 0.622 22 A CB 0.085 19.099 19.000 0.022 0.000 0.824 22 A HN 0.748 nan 8.150 nan 0.000 0.444 23 S N -2.698 113.017 115.700 0.026 0.000 2.625 23 S HA 0.428 4.898 4.470 0.000 0.000 0.271 23 S C 0.236 174.854 174.600 0.030 0.000 1.161 23 S CA 0.027 58.242 58.200 0.025 0.000 0.820 23 S CB 1.346 64.559 63.200 0.021 0.000 1.137 23 S HN 0.264 nan 8.310 nan 0.000 0.470 24 E N 0.790 121.007 120.200 0.029 0.000 2.153 24 E HA -0.152 4.198 4.350 0.000 0.000 0.194 24 E C 1.683 178.308 176.600 0.040 0.000 0.988 24 E CA 1.683 58.104 56.400 0.036 0.000 0.811 24 E CB -0.148 29.572 29.700 0.034 0.000 0.746 24 E HN 0.732 nan 8.360 nan 0.000 0.466 25 S N 0.092 115.813 115.700 0.034 0.000 2.461 25 S HA 0.014 4.484 4.470 0.000 0.000 0.228 25 S C 0.802 175.424 174.600 0.037 0.000 1.005 25 S CA 0.054 58.275 58.200 0.034 0.000 0.942 25 S CB 0.059 63.274 63.200 0.026 0.000 0.776 25 S HN 0.097 nan 8.310 nan 0.000 0.514 26 E N 3.009 123.232 120.200 0.038 0.000 2.390 26 E HA 0.265 4.615 4.350 0.000 0.000 0.261 26 E C -2.549 174.083 176.600 0.053 0.000 1.076 26 E CA -2.000 54.424 56.400 0.041 0.000 0.905 26 E CB 0.099 29.821 29.700 0.036 0.000 0.984 26 E HN 0.231 nan 8.360 nan 0.000 0.427 27 P HA 0.033 nan 4.420 nan 0.000 0.269 27 P C -0.546 176.798 177.300 0.075 0.000 1.215 27 P CA 0.003 63.148 63.100 0.075 0.000 0.780 27 P CB 0.390 32.137 31.700 0.079 0.000 0.898 28 T N 1.704 116.315 114.554 0.095 0.000 2.806 28 T HA 0.296 4.646 4.350 0.000 0.000 0.290 28 T C 0.044 174.781 174.700 0.062 0.000 0.966 28 T CA -0.143 62.016 62.100 0.099 0.000 1.060 28 T CB -0.021 68.937 68.868 0.150 0.000 0.927 28 T HN 0.236 nan 8.240 nan 0.000 0.485 29 T N 3.424 117.988 114.554 0.017 0.000 2.780 29 T HA 0.402 4.752 4.350 0.000 0.000 0.294 29 T C 0.048 174.638 174.700 -0.184 0.000 0.949 29 T CA -0.471 61.586 62.100 -0.071 0.000 1.074 29 T CB 0.523 69.361 68.868 -0.050 0.000 0.910 29 T HN 0.300 nan 8.240 nan 0.000 0.501 30 V N 3.897 123.546 119.914 -0.443 0.000 2.398 30 V HA 0.526 4.646 4.120 0.000 0.000 0.286 30 V C 0.008 175.803 176.094 -0.498 0.000 1.026 30 V CA -0.643 61.267 62.300 -0.651 0.000 0.868 30 V CB 1.633 32.838 31.823 -1.030 0.000 0.982 30 V HN 0.965 nan 8.190 nan 0.000 0.443 31 S N 4.363 119.865 115.700 -0.331 0.000 2.526 31 S HA 0.882 5.352 4.470 0.000 0.000 0.293 31 S C -1.173 173.341 174.600 -0.144 0.000 1.092 31 S CA -0.671 57.378 58.200 -0.252 0.000 0.980 31 S CB 1.670 64.739 63.200 -0.218 0.000 1.048 31 S HN 0.749 nan 8.310 nan 0.000 0.483 32 Y N -0.741 119.491 120.300 -0.113 0.000 2.597 32 Y HA 0.807 5.357 4.550 0.000 0.000 0.340 32 Y C -0.882 174.964 175.900 -0.090 0.000 1.097 32 Y CA -1.089 56.957 58.100 -0.091 0.000 1.037 32 Y CB 1.354 39.764 38.460 -0.084 0.000 1.305 32 Y HN 0.627 nan 8.280 nan 0.000 0.463 33 E N 2.397 122.623 120.200 0.044 0.000 2.317 33 E HA 0.588 4.938 4.350 0.000 0.000 0.270 33 E C -2.086 174.545 176.600 0.051 0.000 0.899 33 E CA -0.449 55.950 56.400 -0.001 0.000 0.814 33 E CB 1.439 31.113 29.700 -0.044 0.000 1.296 33 E HN 0.760 nan 8.360 nan 0.000 0.404 34 I N 3.005 123.608 120.570 0.055 0.000 2.498 34 I HA 0.688 4.858 4.170 0.000 0.000 0.290 34 I C -0.241 175.878 176.117 0.003 0.000 1.032 34 I CA -0.713 60.598 61.300 0.018 0.000 1.073 34 I CB 1.944 39.926 38.000 -0.029 0.000 1.251 34 I HN 0.512 nan 8.210 nan 0.000 0.426 35 A N 3.443 126.264 122.820 0.001 0.000 2.387 35 A HA 0.867 5.187 4.320 0.000 0.000 0.303 35 A C 0.632 178.215 177.584 -0.003 0.000 1.145 35 A CA -0.115 51.920 52.037 -0.002 0.000 0.801 35 A CB 1.327 20.326 19.000 -0.001 0.000 1.342 35 A HN 1.257 nan 8.150 nan 0.000 0.440 36 G N 0.064 108.863 108.800 -0.002 0.000 2.143 36 G HA2 -0.202 3.758 3.960 0.000 0.000 0.249 36 G HA3 -0.202 3.758 3.960 0.000 0.000 0.249 36 G C 0.026 174.925 174.900 -0.002 0.000 0.981 36 G CA 0.251 45.350 45.100 -0.001 0.000 0.665 36 G HN 0.793 nan 8.290 nan 0.000 0.528 37 N N 0.309 119.006 118.700 -0.004 0.000 2.413 37 N HA 0.439 5.179 4.740 0.000 0.000 0.266 37 N C 0.522 176.032 175.510 0.000 0.000 1.238 37 N CA -0.070 52.978 53.050 -0.004 0.000 0.972 37 N CB 0.647 39.127 38.487 -0.012 0.000 1.210 37 N HN 0.174 nan 8.380 nan 0.000 0.547 38 S N 1.910 117.612 115.700 0.004 0.000 2.558 38 S HA 0.098 4.568 4.470 0.000 0.000 0.288 38 S C -2.034 172.567 174.600 0.003 0.000 1.318 38 S CA -0.641 57.562 58.200 0.005 0.000 1.056 38 S CB 0.214 63.420 63.200 0.009 0.000 0.853 38 S HN 0.437 nan 8.310 nan 0.000 0.505 39 P HA 0.129 nan 4.420 nan 0.000 0.274 39 P C -0.627 176.675 177.300 0.003 0.000 1.231 39 P CA -0.345 62.756 63.100 0.002 0.000 0.790 39 P CB 0.260 31.962 31.700 0.002 0.000 0.951 40 N N -1.230 117.472 118.700 0.003 0.000 2.688 40 N HA -0.168 4.572 4.740 0.000 0.000 0.258 40 N C -0.164 175.349 175.510 0.005 0.000 1.016 40 N CA 1.336 54.389 53.050 0.004 0.000 0.747 40 N CB -1.563 36.927 38.487 0.004 0.000 0.895 40 N HN 0.687 nan 8.380 nan 0.000 0.543 41 A N -0.046 122.776 122.820 0.004 0.000 2.486 41 A HA 0.735 5.055 4.320 0.000 0.000 0.289 41 A C -0.545 177.040 177.584 0.003 0.000 1.176 41 A CA -0.663 51.377 52.037 0.005 0.000 0.757 41 A CB 1.822 20.826 19.000 0.006 0.000 1.337 41 A HN 0.170 nan 8.150 nan 0.000 0.423 42 E N 0.667 120.871 120.200 0.005 0.000 2.176 42 E HA 0.520 4.870 4.350 0.000 0.000 0.267 42 E C -1.074 175.530 176.600 0.006 0.000 0.893 42 E CA -0.839 55.562 56.400 0.002 0.000 0.761 42 E CB 1.642 31.348 29.700 0.008 0.000 1.133 42 E HN 0.391 nan 8.360 nan 0.000 0.409 43 R N 1.032 121.527 120.500 -0.008 0.000 2.621 43 R HA 0.388 4.728 4.340 0.000 0.000 0.292 43 R C -0.077 176.237 176.300 0.023 0.000 0.969 43 R CA -0.889 55.218 56.100 0.013 0.000 0.887 43 R CB 1.819 32.115 30.300 -0.008 0.000 1.180 43 R HN 0.683 nan 8.270 nan 0.000 0.450 44 G N 1.747 110.588 108.800 0.069 0.000 2.380 44 G HA2 0.229 4.189 3.960 0.000 0.000 0.242 44 G HA3 0.229 4.189 3.960 0.000 0.000 0.242 44 G C -0.992 173.902 174.900 -0.010 0.000 1.298 44 G CA 0.164 45.276 45.100 0.021 0.000 0.878 44 G HN 0.371 nan 8.290 nan 0.000 0.542 45 F N 2.820 122.479 119.950 -0.485 0.000 2.612 45 F HA 0.531 5.058 4.527 0.000 0.000 0.332 45 F C -0.486 175.078 175.800 -0.393 0.000 1.167 45 F CA -1.190 56.597 58.000 -0.356 0.000 0.970 45 F CB 1.117 39.979 39.000 -0.231 0.000 1.234 45 F HN 0.657 nan 8.300 nan 0.000 0.453 46 H N 4.525 123.590 119.070 -0.009 0.000 2.985 46 H HA 0.613 5.169 4.556 0.000 0.000 0.360 46 H C -0.990 174.325 175.328 -0.021 0.000 1.221 46 H CA -1.124 54.867 56.048 -0.095 0.000 1.121 46 H CB 2.154 31.789 29.762 -0.212 0.000 1.854 46 H HN 0.384 nan 8.280 nan 0.000 0.551 47 I N 2.296 122.938 120.570 0.119 0.000 2.331 47 I HA 0.175 4.345 4.170 0.000 0.000 0.292 47 I C 0.038 176.261 176.117 0.177 0.000 0.998 47 I CA -0.253 61.126 61.300 0.131 0.000 1.267 47 I CB 0.539 38.582 38.000 0.072 0.000 1.386 47 I HN 0.455 nan 8.210 nan 0.000 0.476 48 H N 4.463 123.559 119.070 0.042 0.000 2.525 48 H HA 0.158 4.714 4.556 0.000 0.000 0.340 48 H C 0.515 175.787 175.328 -0.094 0.000 1.168 48 H CA -0.464 55.614 56.048 0.050 0.000 1.247 48 H CB 2.301 32.116 29.762 0.088 0.000 1.568 48 H HN 0.644 nan 8.280 nan 0.000 0.536 49 E N 1.686 121.805 120.200 -0.135 0.000 2.077 49 E HA -0.103 4.247 4.350 0.000 0.000 0.193 49 E C -0.434 175.821 176.600 -0.576 0.000 0.989 49 E CA 1.084 57.202 56.400 -0.470 0.000 0.800 49 E CB 0.297 29.481 29.700 -0.861 0.000 0.746 49 E HN 0.229 nan 8.360 nan 0.000 0.452 50 F N -1.104 118.850 119.950 0.007 0.000 2.492 50 F HA 0.445 4.972 4.527 0.000 0.000 0.327 50 F C 0.957 176.738 175.800 -0.033 0.000 1.079 50 F CA -0.843 57.141 58.000 -0.027 0.000 0.967 50 F CB 1.808 40.807 39.000 -0.001 0.000 1.169 50 F HN -0.170 nan 8.300 nan 0.000 0.472 51 G N 0.885 109.774 108.800 0.148 0.000 4.084 51 G HA2 0.110 4.070 3.960 0.000 0.000 0.293 51 G HA3 0.110 4.070 3.960 0.000 0.000 0.293 51 G C -0.885 174.051 174.900 0.060 0.000 1.303 51 G CA -0.158 44.976 45.100 0.058 0.000 1.289 51 G HN 0.481 nan 8.290 nan 0.000 0.609 52 D N 0.780 121.233 120.400 0.089 0.000 2.349 52 D HA 0.483 5.123 4.640 0.000 0.000 0.232 52 D C 0.531 176.850 176.300 0.032 0.000 1.071 52 D CA -0.667 53.357 54.000 0.040 0.000 0.832 52 D CB 1.747 42.556 40.800 0.015 0.000 1.086 52 D HN 0.061 nan 8.370 nan 0.000 0.504 53 A N 2.936 125.764 122.820 0.013 0.000 2.574 53 A HA 0.121 4.441 4.320 0.000 0.000 0.283 53 A C 1.523 179.107 177.584 0.001 0.000 1.270 53 A CA 0.096 52.138 52.037 0.008 0.000 0.945 53 A CB -0.329 18.674 19.000 0.006 0.000 1.127 53 A HN 0.584 nan 8.150 nan 0.000 0.522 54 T N -2.556 111.996 114.554 -0.004 0.000 2.995 54 T HA -0.047 4.303 4.350 0.000 0.000 0.269 54 T C 0.713 175.409 174.700 -0.006 0.000 1.091 54 T CA 1.297 63.392 62.100 -0.009 0.000 1.128 54 T CB -0.379 68.478 68.868 -0.018 0.000 0.891 54 T HN 0.513 nan 8.240 nan 0.000 0.492 55 N N 0.391 119.091 118.700 -0.001 0.000 2.791 55 N HA 0.409 5.149 4.740 0.000 0.000 0.265 55 N C 0.798 176.311 175.510 0.005 0.000 1.580 55 N CA 0.188 53.239 53.050 0.002 0.000 0.809 55 N CB 0.225 38.714 38.487 0.002 0.000 1.178 55 N HN 0.464 nan 8.380 nan 0.000 0.499 56 G N 1.164 109.965 108.800 0.001 0.000 2.596 56 G HA2 -0.371 3.589 3.960 0.000 0.000 0.295 56 G HA3 -0.371 3.589 3.960 0.000 0.000 0.295 56 G C 0.742 175.638 174.900 -0.006 0.000 1.240 56 G CA 0.429 45.528 45.100 -0.002 0.000 0.985 56 G HN 0.534 nan 8.290 nan 0.000 0.555 57 c N 0.378 118.968 118.600 -0.017 0.000 2.697 57 c HA 0.356 4.926 4.570 0.000 0.000 0.267 57 c C 2.878 176.957 174.090 -0.019 0.000 1.278 57 c CA 0.574 56.880 56.329 -0.039 0.000 1.708 57 c CB -1.101 41.361 42.510 -0.081 0.000 1.860 57 c HN 0.524 nan 8.230 nan 0.000 0.589 58 V N 2.068 121.988 119.914 0.011 0.000 2.358 58 V HA -0.159 3.961 4.120 0.000 0.000 0.246 58 V C 2.404 178.540 176.094 0.070 0.000 1.047 58 V CA 2.581 64.906 62.300 0.041 0.000 1.035 58 V CB -0.800 31.043 31.823 0.034 0.000 0.658 58 V HN 0.704 nan 8.190 nan 0.000 0.452 59 S N 0.826 116.560 115.700 0.057 0.000 2.603 59 S HA 0.099 4.569 4.470 0.000 0.000 0.229 59 S C 1.860 176.555 174.600 0.158 0.000 0.972 59 S CA 0.737 58.984 58.200 0.078 0.000 0.935 59 S CB -0.270 62.947 63.200 0.028 0.000 0.769 59 S HN 0.543 nan 8.310 nan 0.000 0.536 60 A N 1.572 124.480 122.820 0.146 0.000 2.121 60 A HA 0.461 4.781 4.320 0.000 0.000 0.218 60 A C 1.632 179.413 177.584 0.327 0.000 1.154 60 A CA 0.788 52.943 52.037 0.197 0.000 0.679 60 A CB -1.300 17.733 19.000 0.055 0.000 0.795 60 A HN 1.412 nan 8.150 nan 0.000 0.458 61 G N -0.899 108.104 108.800 0.337 0.000 2.642 61 G HA2 -0.169 3.791 3.960 0.000 0.000 0.231 61 G HA3 -0.169 3.791 3.960 0.000 0.000 0.231 61 G C -2.401 172.660 174.900 0.270 0.000 1.338 61 G CA -0.201 45.101 45.100 0.336 0.000 0.883 61 G HN 0.539 nan 8.290 nan 0.000 0.570 62 P HA 0.237 nan 4.420 nan 0.000 0.279 62 P C -0.084 177.070 177.300 -0.244 0.000 1.282 62 P CA -0.297 62.743 63.100 -0.100 0.000 0.788 62 P CB 0.304 31.918 31.700 -0.144 0.000 1.139 63 H N -0.904 117.854 119.070 -0.520 0.000 2.897 63 H HA 0.017 4.573 4.556 0.000 0.000 0.347 63 H C 0.069 175.185 175.328 -0.354 0.000 1.068 63 H CA -0.595 55.133 56.048 -0.534 0.000 1.426 63 H CB -0.013 29.476 29.762 -0.455 0.000 1.410 63 H HN 0.297 nan 8.280 nan 0.000 0.597 64 F N 3.408 123.218 119.950 -0.232 0.000 2.541 64 F HA 0.023 4.550 4.527 0.000 0.000 0.378 64 F C 0.172 175.836 175.800 -0.227 0.000 1.068 64 F CA -0.582 57.273 58.000 -0.243 0.000 1.199 64 F CB -0.002 38.887 39.000 -0.185 0.000 1.091 64 F HN 0.488 nan 8.300 nan 0.000 0.555 65 N N 7.940 126.261 118.700 -0.632 0.000 2.673 65 N HA 0.294 5.034 4.740 0.000 0.000 0.265 65 N C -2.118 173.025 175.510 -0.612 0.000 1.709 65 N CA -1.454 51.264 53.050 -0.553 0.000 0.792 65 N CB 0.562 38.785 38.487 -0.439 0.000 1.286 65 N HN 0.266 nan 8.380 nan 0.000 0.506 66 P HA -0.023 nan 4.420 nan 0.000 0.222 66 P C 0.411 177.347 177.300 -0.606 0.000 1.147 66 P CA 0.825 63.438 63.100 -0.813 0.000 0.790 66 P CB 0.010 31.066 31.700 -1.073 0.000 0.780 67 F N 0.086 119.924 119.950 -0.187 0.000 2.693 67 F HA 0.286 4.813 4.527 0.000 0.000 0.303 67 F C 0.954 176.713 175.800 -0.067 0.000 1.097 67 F CA -0.677 57.261 58.000 -0.104 0.000 1.330 67 F CB -0.696 38.250 39.000 -0.090 0.000 1.067 67 F HN -0.186 nan 8.300 nan 0.000 0.565 68 K N 0.889 121.312 120.400 0.037 0.000 3.257 68 K HA -0.229 4.091 4.320 0.000 0.000 0.270 68 K C -0.063 176.583 176.600 0.077 0.000 0.984 68 K CA 0.514 56.823 56.287 0.037 0.000 0.739 68 K CB -1.174 31.341 32.500 0.025 0.000 1.351 68 K HN 0.347 nan 8.250 nan 0.000 0.463 69 K N 0.197 120.671 120.400 0.123 0.000 2.245 69 K HA 0.368 4.688 4.320 0.000 0.000 0.234 69 K C 0.761 177.426 176.600 0.109 0.000 1.021 69 K CA -0.531 55.814 56.287 0.097 0.000 0.898 69 K CB 1.161 33.708 32.500 0.078 0.000 1.163 69 K HN 0.253 nan 8.250 nan 0.000 0.459 70 T N -1.942 112.602 114.554 -0.016 0.000 2.902 70 T HA 0.111 4.461 4.350 0.000 0.000 0.280 70 T C 0.101 174.529 174.700 -0.453 0.000 0.992 70 T CA -0.586 61.455 62.100 -0.099 0.000 1.015 70 T CB 0.745 69.580 68.868 -0.054 0.000 1.044 70 T HN 0.535 nan 8.240 nan 0.000 0.520 71 H N -0.551 118.126 119.070 -0.656 0.000 2.897 71 H HA 0.508 5.064 4.556 0.000 0.000 0.347 71 H C 0.518 175.659 175.328 -0.312 0.000 1.068 71 H CA 1.630 57.265 56.048 -0.689 0.000 1.426 71 H CB -0.167 29.414 29.762 -0.302 0.000 1.410 71 H HN 1.053 nan 8.280 nan 0.000 0.597 72 G N 1.535 109.840 108.800 -0.824 0.000 2.682 72 G HA2 0.583 4.543 3.960 0.000 0.000 0.303 72 G HA3 0.583 4.543 3.960 0.000 0.000 0.303 72 G C -1.371 173.279 174.900 -0.417 0.000 1.341 72 G CA -0.396 44.439 45.100 -0.443 0.000 0.784 72 G HN 0.863 nan 8.290 nan 0.000 0.497 73 A N 0.024 122.720 122.820 -0.207 0.000 2.286 73 A HA 0.746 5.066 4.320 0.000 0.000 0.286 73 A C -1.013 176.498 177.584 -0.121 0.000 1.097 73 A CA -1.121 50.835 52.037 -0.135 0.000 0.821 73 A CB 0.808 19.759 19.000 -0.081 0.000 1.076 73 A HN 0.357 nan 8.150 nan 0.000 0.490 74 P HA -0.126 nan 4.420 nan 0.000 0.221 74 P C 1.107 178.372 177.300 -0.057 0.000 1.145 74 P CA 1.989 65.039 63.100 -0.083 0.000 0.795 74 P CB -0.238 31.380 31.700 -0.136 0.000 0.775 75 T N -5.165 109.353 114.554 -0.060 0.000 3.107 75 T HA 0.085 4.436 4.350 0.000 0.000 0.249 75 T C 0.496 175.171 174.700 -0.041 0.000 1.096 75 T CA -0.238 61.838 62.100 -0.040 0.000 1.012 75 T CB -0.472 68.374 68.868 -0.036 0.000 0.977 75 T HN -0.067 nan 8.240 nan 0.000 0.527 76 D N 1.856 122.222 120.400 -0.058 0.000 2.339 76 D HA 0.228 4.868 4.640 0.000 0.000 0.245 76 D C 1.107 177.376 176.300 -0.052 0.000 1.115 76 D CA -0.382 53.582 54.000 -0.060 0.000 0.917 76 D CB 1.160 41.908 40.800 -0.086 0.000 1.192 76 D HN 0.239 nan 8.370 nan 0.000 0.428 77 E N -0.049 120.123 120.200 -0.046 0.000 2.072 77 E HA -0.039 4.311 4.350 0.000 0.000 0.191 77 E C 0.128 176.698 176.600 -0.049 0.000 0.985 77 E CA 0.681 57.055 56.400 -0.043 0.000 0.801 77 E CB 0.335 30.010 29.700 -0.041 0.000 0.750 77 E HN 0.160 nan 8.360 nan 0.000 0.452 78 V N 2.929 122.808 119.914 -0.058 0.000 2.353 78 V HA 0.233 4.353 4.120 0.000 0.000 0.264 78 V C -0.187 175.843 176.094 -0.106 0.000 1.049 78 V CA -0.090 62.172 62.300 -0.065 0.000 0.896 78 V CB 0.185 31.972 31.823 -0.061 0.000 1.025 78 V HN 0.253 nan 8.190 nan 0.000 0.475 79 R N 2.132 122.571 120.500 -0.101 0.000 2.664 79 R HA 0.512 4.852 4.340 0.000 0.000 0.266 79 R C -1.115 175.149 176.300 -0.060 0.000 1.046 79 R CA -1.032 54.968 56.100 -0.167 0.000 0.885 79 R CB 1.092 31.312 30.300 -0.134 0.000 1.254 79 R HN 0.624 nan 8.270 nan 0.000 0.465 80 H N 0.291 119.326 119.070 -0.059 0.000 2.707 80 H HA 0.057 4.613 4.556 0.000 0.000 0.359 80 H C 1.195 176.492 175.328 -0.051 0.000 1.113 80 H CA -0.458 55.563 56.048 -0.046 0.000 1.422 80 H CB 1.437 31.198 29.762 -0.001 0.000 1.443 80 H HN 0.309 nan 8.280 nan 0.000 0.591 81 V N 2.796 122.724 119.914 0.022 0.000 2.317 81 V HA -0.270 3.850 4.120 0.000 0.000 0.251 81 V C 2.316 178.466 176.094 0.093 0.000 1.065 81 V CA 2.388 64.700 62.300 0.019 0.000 1.049 81 V CB -0.751 30.969 31.823 -0.172 0.000 0.651 81 V HN 1.087 nan 8.190 nan 0.000 0.450 82 G N -0.789 108.071 108.800 0.100 0.000 2.848 82 G HA2 -0.077 3.883 3.960 0.000 0.000 0.208 82 G HA3 -0.077 3.883 3.960 0.000 0.000 0.208 82 G C 0.179 175.117 174.900 0.063 0.000 1.152 82 G CA -0.051 45.120 45.100 0.118 0.000 0.789 82 G HN 0.468 nan 8.290 nan 0.000 0.531 83 D N 0.710 121.142 120.400 0.055 0.000 2.344 83 D HA 0.253 4.893 4.640 0.000 0.000 0.253 83 D C 1.046 177.381 176.300 0.058 0.000 1.255 83 D CA 0.168 54.195 54.000 0.044 0.000 0.894 83 D CB 1.148 41.890 40.800 -0.097 0.000 1.067 83 D HN 0.143 nan 8.370 nan 0.000 0.492 84 M N 1.102 120.761 119.600 0.098 0.000 2.404 84 M HA 0.224 4.704 4.480 0.000 0.000 0.271 84 M C 1.111 177.402 176.300 -0.014 0.000 1.128 84 M CA -0.294 55.012 55.300 0.010 0.000 0.982 84 M CB 0.538 33.170 32.600 0.053 0.000 1.445 84 M HN 0.524 nan 8.290 nan 0.000 0.495 85 G N 1.908 110.747 108.800 0.064 0.000 2.539 85 G HA2 -0.224 3.736 3.960 0.000 0.000 0.256 85 G HA3 -0.224 3.736 3.960 0.000 0.000 0.256 85 G C -0.547 174.394 174.900 0.068 0.000 1.233 85 G CA -0.660 44.467 45.100 0.044 0.000 0.936 85 G HN 0.464 nan 8.290 nan 0.000 0.571 86 N N 0.226 118.939 118.700 0.021 0.000 2.361 86 N HA 0.574 5.314 4.740 0.000 0.000 0.302 86 N C 0.228 175.709 175.510 -0.049 0.000 1.074 86 N CA 0.242 53.295 53.050 0.004 0.000 0.850 86 N CB 2.045 40.537 38.487 0.009 0.000 1.228 86 N HN 1.168 nan 8.380 nan 0.000 0.491 87 V N -0.984 118.856 119.914 -0.122 0.000 2.612 87 V HA 0.556 4.676 4.120 0.000 0.000 0.301 87 V C 0.080 176.135 176.094 -0.064 0.000 1.046 87 V CA -0.772 61.427 62.300 -0.168 0.000 0.946 87 V CB 1.315 32.843 31.823 -0.492 0.000 1.003 87 V HN 0.410 nan 8.190 nan 0.000 0.459 88 K N 2.453 122.853 120.400 0.000 0.000 2.183 88 K HA 0.564 4.884 4.320 0.000 0.000 0.274 88 K C 0.099 176.707 176.600 0.014 0.000 1.009 88 K CA -0.290 56.002 56.287 0.008 0.000 0.888 88 K CB 1.732 34.244 32.500 0.020 0.000 1.078 88 K HN 1.020 nan 8.250 nan 0.000 0.459 89 T N -0.808 113.747 114.554 0.002 0.000 2.907 89 T HA 0.226 4.576 4.350 0.000 0.000 0.284 89 T C 0.084 174.786 174.700 0.005 0.000 1.004 89 T CA -1.014 61.087 62.100 0.003 0.000 1.063 89 T CB 1.125 69.990 68.868 -0.005 0.000 0.992 89 T HN 0.597 nan 8.240 nan 0.000 0.483 90 D N 1.026 121.428 120.400 0.004 0.000 2.453 90 D HA 0.097 4.737 4.640 0.000 0.000 0.282 90 D C 1.374 177.674 176.300 0.001 0.000 1.222 90 D CA -0.583 53.418 54.000 0.002 0.000 1.079 90 D CB 0.256 41.056 40.800 -0.001 0.000 1.128 90 D HN 0.627 nan 8.370 nan 0.000 0.568 91 E N -0.528 119.672 120.200 -0.000 0.000 2.418 91 E HA -0.136 4.214 4.350 0.000 0.000 0.197 91 E C 0.095 176.695 176.600 -0.001 0.000 1.026 91 E CA 0.560 56.960 56.400 0.000 0.000 0.862 91 E CB -0.531 29.169 29.700 -0.000 0.000 0.799 91 E HN 0.357 nan 8.360 nan 0.000 0.518 92 N N 0.649 119.349 118.700 -0.002 0.000 2.230 92 N HA 0.120 4.860 4.740 0.000 0.000 0.202 92 N C 0.720 176.228 175.510 -0.002 0.000 1.119 92 N CA 0.696 53.745 53.050 -0.002 0.000 0.851 92 N CB 1.051 39.536 38.487 -0.003 0.000 0.990 92 N HN 0.384 nan 8.380 nan 0.000 0.497 93 G N 0.421 109.220 108.800 -0.001 0.000 2.160 93 G HA2 -0.255 3.705 3.960 0.000 0.000 0.251 93 G HA3 -0.255 3.705 3.960 0.000 0.000 0.251 93 G C -0.149 174.749 174.900 -0.003 0.000 1.008 93 G CA 0.171 45.270 45.100 -0.002 0.000 0.724 93 G HN 0.190 nan 8.290 nan 0.000 0.514 94 V N 0.361 120.274 119.914 -0.002 0.000 2.472 94 V HA 0.786 4.907 4.120 0.000 0.000 0.290 94 V C 0.633 176.732 176.094 0.007 0.000 1.037 94 V CA -0.085 62.215 62.300 -0.001 0.000 0.908 94 V CB 1.729 33.548 31.823 -0.006 0.000 0.985 94 V HN 1.145 nan 8.190 nan 0.000 0.454 95 A N 5.172 128.005 122.820 0.022 0.000 2.303 95 A HA 0.815 5.135 4.320 0.000 0.000 0.320 95 A C -0.435 177.216 177.584 0.112 0.000 1.192 95 A CA -0.625 51.458 52.037 0.076 0.000 0.821 95 A CB 0.874 19.899 19.000 0.042 0.000 1.188 95 A HN 0.773 nan 8.150 nan 0.000 0.492 96 K N 2.140 122.552 120.400 0.021 0.000 2.513 96 K HA 0.647 4.967 4.320 0.000 0.000 0.251 96 K C -0.305 176.026 176.600 -0.449 0.000 0.939 96 K CA -0.004 56.143 56.287 -0.233 0.000 0.793 96 K CB 2.024 34.441 32.500 -0.140 0.000 1.241 96 K HN 1.338 nan 8.250 nan 0.000 0.431 97 G N 0.657 108.864 108.800 -0.988 0.000 2.340 97 G HA2 0.450 4.410 3.960 0.000 0.000 0.299 97 G HA3 0.450 4.410 3.960 0.000 0.000 0.299 97 G C -1.731 172.777 174.900 -0.654 0.000 1.291 97 G CA -0.404 44.318 45.100 -0.629 0.000 0.841 97 G HN 0.781 nan 8.290 nan 0.000 0.500 98 S N -1.398 114.203 115.700 -0.165 0.000 2.547 98 S HA 0.887 5.357 4.470 0.000 0.000 0.270 98 S C -1.061 173.640 174.600 0.169 0.000 1.150 98 S CA -0.566 57.585 58.200 -0.081 0.000 0.850 98 S CB 1.788 64.905 63.200 -0.139 0.000 1.118 98 S HN 2.146 nan 8.310 nan 0.000 0.461 99 F N -1.478 118.528 119.950 0.094 0.000 2.741 99 F HA 0.795 5.322 4.527 0.000 0.000 0.313 99 F C -1.336 174.514 175.800 0.083 0.000 1.153 99 F CA -1.189 56.867 58.000 0.094 0.000 0.931 99 F CB 1.064 40.144 39.000 0.133 0.000 1.335 99 F HN 0.615 nan 8.300 nan 0.000 0.460 100 K N 0.655 121.237 120.400 0.304 0.000 2.203 100 K HA 0.545 4.865 4.320 0.000 0.000 0.251 100 K C -1.867 174.922 176.600 0.316 0.000 0.944 100 K CA -0.781 55.624 56.287 0.196 0.000 0.829 100 K CB 2.176 34.752 32.500 0.128 0.000 1.125 100 K HN 0.799 nan 8.250 nan 0.000 0.430 101 D N -0.457 120.095 120.400 0.254 0.000 2.934 101 D HA 0.202 4.842 4.640 0.000 0.000 0.230 101 D C -0.330 176.071 176.300 0.168 0.000 1.204 101 D CA -0.363 53.792 54.000 0.257 0.000 0.873 101 D CB 1.821 42.840 40.800 0.366 0.000 1.645 101 D HN 0.282 nan 8.370 nan 0.000 0.502 102 S N 1.836 117.614 115.700 0.130 0.000 2.540 102 S HA 0.094 4.564 4.470 0.000 0.000 0.218 102 S C 1.206 175.869 174.600 0.104 0.000 0.977 102 S CA -0.215 58.045 58.200 0.101 0.000 0.918 102 S CB 0.198 63.441 63.200 0.072 0.000 0.806 102 S HN 0.439 nan 8.310 nan 0.000 0.496 103 L N 1.090 122.386 121.223 0.123 0.000 2.253 103 L HA 0.399 4.739 4.340 0.000 0.000 0.205 103 L C 0.369 177.334 176.870 0.157 0.000 1.078 103 L CA 0.788 55.711 54.840 0.138 0.000 0.805 103 L CB -0.198 41.940 42.059 0.132 0.000 0.963 103 L HN 0.226 nan 8.230 nan 0.000 0.459 104 I N 0.705 121.375 120.570 0.166 0.000 2.533 104 I HA 0.026 4.196 4.170 0.000 0.000 0.284 104 I C 0.056 176.251 176.117 0.129 0.000 1.109 104 I CA 0.457 61.857 61.300 0.166 0.000 1.412 104 I CB 0.163 38.290 38.000 0.212 0.000 1.396 104 I HN 0.074 nan 8.210 nan 0.000 0.543 105 K N 6.225 126.681 120.400 0.093 0.000 2.426 105 K HA 0.485 4.805 4.320 0.000 0.000 0.251 105 K C -0.040 176.558 176.600 -0.004 0.000 0.941 105 K CA -0.766 55.558 56.287 0.061 0.000 0.808 105 K CB 2.511 35.058 32.500 0.077 0.000 1.265 105 K HN 0.490 nan 8.250 nan 0.000 0.432 106 L N 1.847 123.063 121.223 -0.011 0.000 2.616 106 L HA 0.345 4.685 4.340 0.000 0.000 0.229 106 L C 0.105 176.958 176.870 -0.028 0.000 1.110 106 L CA 0.254 55.062 54.840 -0.054 0.000 0.884 106 L CB 0.188 42.224 42.059 -0.039 0.000 1.115 106 L HN 0.432 nan 8.230 nan 0.000 0.481 107 I N -0.439 120.132 120.570 0.001 0.000 2.608 107 I HA 0.669 4.839 4.170 0.000 0.000 0.295 107 I C 0.476 176.606 176.117 0.022 0.000 1.049 107 I CA -0.592 60.714 61.300 0.009 0.000 1.063 107 I CB 1.911 39.921 38.000 0.017 0.000 1.248 107 I HN 0.078 nan 8.210 nan 0.000 0.424 108 G N 6.037 114.849 108.800 0.020 0.000 2.631 108 G HA2 -0.117 3.843 3.960 0.000 0.000 0.504 108 G HA3 -0.117 3.843 3.960 0.000 0.000 0.504 108 G C -2.281 172.642 174.900 0.039 0.000 1.306 108 G CA -0.421 44.699 45.100 0.033 0.000 0.897 108 G HN 0.487 nan 8.290 nan 0.000 0.520 109 P HA -0.019 nan 4.420 nan 0.000 0.225 109 P C 1.384 178.728 177.300 0.074 0.000 1.148 109 P CA 2.247 65.380 63.100 0.054 0.000 0.779 109 P CB -0.141 31.596 31.700 0.060 0.000 0.780 110 T N -4.399 110.215 114.554 0.100 0.000 3.186 110 T HA 0.169 4.519 4.350 0.000 0.000 0.257 110 T C 0.689 175.484 174.700 0.157 0.000 1.029 110 T CA -0.420 61.787 62.100 0.178 0.000 0.916 110 T CB -0.777 68.177 68.868 0.143 0.000 1.041 110 T HN -0.047 nan 8.240 nan 0.000 0.562 111 S N 1.533 117.252 115.700 0.032 0.000 2.558 111 S HA 0.084 4.554 4.470 0.000 0.000 0.293 111 S C 1.423 175.912 174.600 -0.185 0.000 1.292 111 S CA -0.072 58.096 58.200 -0.054 0.000 1.063 111 S CB 0.402 63.563 63.200 -0.066 0.000 0.831 111 S HN 0.639 nan 8.310 nan 0.000 0.499 112 V N 4.055 123.827 119.914 -0.237 0.000 3.649 112 V HA 0.317 4.437 4.120 0.000 0.000 0.275 112 V C 0.575 176.451 176.094 -0.364 0.000 1.281 112 V CA -0.211 61.850 62.300 -0.397 0.000 1.143 112 V CB -0.502 31.090 31.823 -0.385 0.000 0.892 112 V HN 0.557 nan 8.190 nan 0.000 0.441 113 V N 2.694 122.446 119.914 -0.269 0.000 2.599 113 V HA 0.498 4.618 4.120 0.000 0.000 0.300 113 V C 1.697 177.683 176.094 -0.178 0.000 1.034 113 V CA 1.480 63.655 62.300 -0.208 0.000 1.115 113 V CB -0.086 31.654 31.823 -0.137 0.000 0.934 113 V HN 0.926 nan 8.190 nan 0.000 0.485 114 G N 4.267 112.981 108.800 -0.143 0.000 2.176 114 G HA2 -0.217 3.743 3.960 0.000 0.000 0.253 114 G HA3 -0.217 3.743 3.960 0.000 0.000 0.253 114 G C 0.373 175.204 174.900 -0.116 0.000 0.979 114 G CA 0.360 45.398 45.100 -0.103 0.000 0.641 114 G HN 0.628 nan 8.290 nan 0.000 0.530 115 R N -0.271 120.118 120.500 -0.185 0.000 2.740 115 R HA 0.792 5.132 4.340 0.000 0.000 0.223 115 R C -0.212 176.024 176.300 -0.106 0.000 1.362 115 R CA -0.227 55.761 56.100 -0.188 0.000 1.069 115 R CB 0.703 30.773 30.300 -0.382 0.000 1.739 115 R HN 0.167 nan 8.270 nan 0.000 0.533 116 S N -0.091 115.573 115.700 -0.059 0.000 2.542 116 S HA 0.442 4.913 4.470 0.000 0.000 0.293 116 S C -0.875 173.741 174.600 0.025 0.000 1.089 116 S CA -0.803 57.395 58.200 -0.003 0.000 0.961 116 S CB 2.282 65.493 63.200 0.018 0.000 1.062 116 S HN 0.212 nan 8.310 nan 0.000 0.483 117 V N 2.401 122.341 119.914 0.042 0.000 2.483 117 V HA 0.616 4.736 4.120 0.000 0.000 0.295 117 V C -0.522 175.579 176.094 0.011 0.000 1.035 117 V CA -0.541 61.789 62.300 0.051 0.000 0.896 117 V CB 1.626 33.518 31.823 0.114 0.000 0.986 117 V HN 0.660 nan 8.190 nan 0.000 0.447 118 V N 5.368 125.272 119.914 -0.016 0.000 2.588 118 V HA 0.520 4.640 4.120 0.000 0.000 0.304 118 V C -0.695 175.386 176.094 -0.021 0.000 1.042 118 V CA -0.584 61.640 62.300 -0.127 0.000 0.877 118 V CB 1.983 33.534 31.823 -0.453 0.000 0.996 118 V HN 0.730 nan 8.190 nan 0.000 0.425 119 I N 4.417 124.968 120.570 -0.031 0.000 2.354 119 I HA 0.499 4.669 4.170 0.000 0.000 0.292 119 I C 0.019 176.066 176.117 -0.118 0.000 0.989 119 I CA 0.223 61.546 61.300 0.038 0.000 1.188 119 I CB 0.916 38.942 38.000 0.044 0.000 1.342 119 I HN 0.610 nan 8.210 nan 0.000 0.457 120 H N 5.412 124.504 119.070 0.037 0.000 2.495 120 H HA 0.469 5.025 4.556 0.000 0.000 0.350 120 H C 0.330 175.677 175.328 0.031 0.000 1.202 120 H CA 0.032 56.111 56.048 0.050 0.000 1.322 120 H CB 1.782 31.596 29.762 0.088 0.000 1.544 120 H HN 0.716 nan 8.280 nan 0.000 0.565 121 A N 1.530 124.457 122.820 0.178 0.000 2.218 121 A HA 0.234 4.554 4.320 0.000 0.000 0.209 121 A C 1.153 178.793 177.584 0.093 0.000 1.168 121 A CA 0.752 52.849 52.037 0.100 0.000 0.804 121 A CB 0.104 19.149 19.000 0.076 0.000 0.834 121 A HN 0.643 nan 8.150 nan 0.000 0.482 122 G N -1.483 107.389 108.800 0.120 0.000 2.714 122 G HA2 0.489 4.449 3.960 0.000 0.000 0.292 122 G HA3 0.489 4.449 3.960 0.000 0.000 0.292 122 G C -0.850 174.090 174.900 0.066 0.000 1.308 122 G CA -0.554 44.591 45.100 0.074 0.000 0.964 122 G HN 0.219 nan 8.290 nan 0.000 0.484 123 Q N -0.041 119.785 119.800 0.045 0.000 2.314 123 Q HA 0.190 4.530 4.340 0.000 0.000 0.258 123 Q C -0.866 175.162 176.000 0.047 0.000 0.954 123 Q CA -0.459 55.369 55.803 0.042 0.000 0.890 123 Q CB 0.965 29.722 28.738 0.032 0.000 1.210 123 Q HN 0.456 nan 8.270 nan 0.000 0.410 124 D N 2.347 122.790 120.400 0.073 0.000 2.312 124 D HA -0.018 4.622 4.640 0.000 0.000 0.252 124 D C -0.069 176.292 176.300 0.102 0.000 1.150 124 D CA -0.328 53.743 54.000 0.117 0.000 0.870 124 D CB 1.083 42.024 40.800 0.235 0.000 1.153 124 D HN 0.638 nan 8.370 nan 0.000 0.457 125 D N 3.770 124.221 120.400 0.084 0.000 2.349 125 D HA -0.062 4.578 4.640 0.000 0.000 0.224 125 D C 1.144 177.495 176.300 0.084 0.000 1.029 125 D CA -0.103 53.936 54.000 0.065 0.000 0.879 125 D CB -0.557 40.267 40.800 0.039 0.000 0.906 125 D HN 0.554 nan 8.370 nan 0.000 0.528 126 L N -1.093 120.219 121.223 0.149 0.000 3.843 126 L HA -0.230 4.110 4.340 0.000 0.000 0.411 126 L C 1.287 178.198 176.870 0.068 0.000 1.205 126 L CA 0.198 55.100 54.840 0.103 0.000 0.945 126 L CB -2.146 39.928 42.059 0.026 0.000 1.929 126 L HN 0.434 nan 8.230 nan 0.000 0.934 127 G N -0.576 108.337 108.800 0.189 0.000 2.148 127 G HA2 -0.340 3.620 3.960 0.000 0.000 0.254 127 G HA3 -0.340 3.620 3.960 0.000 0.000 0.254 127 G C 0.665 175.590 174.900 0.041 0.000 0.981 127 G CA 0.733 45.910 45.100 0.129 0.000 0.670 127 G HN 0.530 nan 8.290 nan 0.000 0.528 128 K N 0.136 120.556 120.400 0.034 0.000 2.358 128 K HA 0.338 4.658 4.320 0.000 0.000 0.197 128 K C 1.997 178.604 176.600 0.012 0.000 1.025 128 K CA 0.293 56.588 56.287 0.014 0.000 1.104 128 K CB 0.430 32.936 32.500 0.009 0.000 0.855 128 K HN 0.412 nan 8.250 nan 0.000 0.531 129 G N 0.518 109.327 108.800 0.015 0.000 2.486 129 G HA2 -0.099 3.861 3.960 0.000 0.000 0.272 129 G HA3 -0.099 3.861 3.960 0.000 0.000 0.272 129 G C 0.198 175.100 174.900 0.003 0.000 1.426 129 G CA -0.271 44.834 45.100 0.008 0.000 1.058 129 G HN -0.005 nan 8.290 nan 0.000 0.531 130 D N -0.531 119.869 120.400 0.001 0.000 2.107 130 D HA -0.045 4.595 4.640 0.000 0.000 0.204 130 D C 1.759 178.057 176.300 -0.003 0.000 0.978 130 D CA 1.539 55.538 54.000 -0.001 0.000 0.852 130 D CB -0.388 40.411 40.800 -0.001 0.000 1.008 130 D HN 0.486 nan 8.370 nan 0.000 0.458 131 T N -0.170 114.381 114.554 -0.005 0.000 2.785 131 T HA -0.108 4.242 4.350 0.000 0.000 0.341 131 T C 1.115 175.809 174.700 -0.010 0.000 1.093 131 T CA -0.006 62.089 62.100 -0.008 0.000 1.103 131 T CB 0.986 69.847 68.868 -0.011 0.000 1.011 131 T HN 0.130 nan 8.240 nan 0.000 0.549 132 E N 0.158 120.351 120.200 -0.011 0.000 2.118 132 E HA -0.258 4.092 4.350 0.000 0.000 0.195 132 E C 1.982 178.568 176.600 -0.022 0.000 0.992 132 E CA 1.460 57.853 56.400 -0.013 0.000 0.804 132 E CB -0.145 29.548 29.700 -0.011 0.000 0.741 132 E HN 0.797 nan 8.360 nan 0.000 0.458 133 E N 0.332 120.515 120.200 -0.029 0.000 2.160 133 E HA -0.170 4.180 4.350 0.000 0.000 0.195 133 E C 1.899 178.456 176.600 -0.071 0.000 0.991 133 E CA 1.322 57.692 56.400 -0.050 0.000 0.810 133 E CB -0.412 29.264 29.700 -0.041 0.000 0.742 133 E HN 0.181 nan 8.360 nan 0.000 0.466 134 S N -0.849 114.825 115.700 -0.043 0.000 2.399 134 S HA -0.052 4.418 4.470 0.000 0.000 0.231 134 S C 1.651 176.245 174.600 -0.011 0.000 1.022 134 S CA 0.882 59.062 58.200 -0.032 0.000 0.983 134 S CB -0.180 63.019 63.200 -0.002 0.000 0.803 134 S HN 0.386 nan 8.310 nan 0.000 0.480 135 L N 0.002 121.221 121.223 -0.006 0.000 2.599 135 L HA 0.179 4.519 4.340 0.000 0.000 0.230 135 L C 2.240 179.126 176.870 0.026 0.000 1.141 135 L CA 0.465 55.315 54.840 0.017 0.000 0.877 135 L CB -0.094 41.967 42.059 0.003 0.000 1.009 135 L HN 0.242 nan 8.230 nan 0.000 0.447 136 K N -0.638 119.739 120.400 -0.038 0.000 2.273 136 K HA 0.070 4.390 4.320 0.000 0.000 0.206 136 K C 1.786 178.224 176.600 -0.270 0.000 1.072 136 K CA 1.299 57.550 56.287 -0.059 0.000 0.953 136 K CB 0.416 32.857 32.500 -0.097 0.000 1.043 136 K HN 0.211 nan 8.250 nan 0.000 0.477 137 T N -3.624 110.677 114.554 -0.421 0.000 2.975 137 T HA 0.220 4.570 4.350 0.000 0.000 0.261 137 T C 1.226 175.489 174.700 -0.728 0.000 0.984 137 T CA 0.488 62.220 62.100 -0.614 0.000 0.911 137 T CB 1.057 69.725 68.868 -0.334 0.000 1.127 137 T HN 0.305 nan 8.240 nan 0.000 0.514 138 G N 2.645 111.058 108.800 -0.645 0.000 2.148 138 G HA2 -0.321 3.639 3.960 0.000 0.000 0.254 138 G HA3 -0.321 3.639 3.960 0.000 0.000 0.254 138 G C 0.344 175.168 174.900 -0.126 0.000 0.981 138 G CA 0.063 44.981 45.100 -0.303 0.000 0.670 138 G HN 0.636 nan 8.290 nan 0.000 0.528 139 N N -1.874 116.743 118.700 -0.137 0.000 2.721 139 N HA -0.280 4.460 4.740 0.000 0.000 0.249 139 N C 1.435 176.912 175.510 -0.054 0.000 1.072 139 N CA 1.378 54.386 53.050 -0.071 0.000 0.710 139 N CB -1.219 37.247 38.487 -0.034 0.000 0.993 139 N HN 1.509 nan 8.380 nan 0.000 0.547 140 A N -0.233 122.520 122.820 -0.110 0.000 2.206 140 A HA 0.410 4.731 4.320 0.000 0.000 0.211 140 A C 1.541 179.110 177.584 -0.024 0.000 1.158 140 A CA 1.662 53.627 52.037 -0.119 0.000 0.761 140 A CB -0.082 18.717 19.000 -0.335 0.000 0.801 140 A HN 1.151 nan 8.150 nan 0.000 0.473 141 G N -0.957 107.860 108.800 0.029 0.000 2.584 141 G HA2 -0.122 3.838 3.960 0.000 0.000 0.229 141 G HA3 -0.122 3.838 3.960 0.000 0.000 0.229 141 G C -2.685 172.365 174.900 0.250 0.000 1.320 141 G CA -0.398 44.773 45.100 0.117 0.000 0.891 141 G HN 0.360 nan 8.290 nan 0.000 0.573 142 P HA 0.378 nan 4.420 nan 0.000 0.271 142 P C -0.149 177.238 177.300 0.145 0.000 1.238 142 P CA 0.083 63.271 63.100 0.147 0.000 0.794 142 P CB 0.202 31.950 31.700 0.081 0.000 0.959 143 R N 1.585 122.092 120.500 0.012 0.000 2.505 143 R HA 0.216 4.557 4.340 0.000 0.000 0.284 143 R C -1.603 174.648 176.300 -0.082 0.000 1.324 143 R CA -1.244 54.767 56.100 -0.148 0.000 1.432 143 R CB 0.670 30.858 30.300 -0.186 0.000 1.107 143 R HN 0.455 nan 8.270 nan 0.000 0.587 144 P HA -0.087 nan 4.420 nan 0.000 0.220 144 P C -0.067 177.214 177.300 -0.032 0.000 1.148 144 P CA 0.973 64.057 63.100 -0.026 0.000 0.803 144 P CB 0.520 32.215 31.700 -0.008 0.000 0.782 145 A N -1.030 121.760 122.820 -0.050 0.000 2.587 145 A HA 0.669 4.989 4.320 0.000 0.000 0.293 145 A C -0.802 176.754 177.584 -0.046 0.000 1.087 145 A CA -0.231 51.786 52.037 -0.033 0.000 0.692 145 A CB 1.166 20.160 19.000 -0.009 0.000 1.291 145 A HN 0.363 nan 8.150 nan 0.000 0.407 146 c N -1.120 117.465 118.600 -0.026 0.000 3.306 146 c HA 1.029 5.599 4.570 0.000 0.000 0.335 146 c C 0.002 174.096 174.090 0.007 0.000 1.382 146 c CA -0.108 56.206 56.329 -0.025 0.000 1.254 146 c CB 1.204 43.672 42.510 -0.071 0.000 1.555 146 c HN 2.356 nan 8.230 nan 0.000 0.463 147 G N -0.005 108.809 108.800 0.023 0.000 2.720 147 G HA2 0.635 4.595 3.960 0.000 0.000 0.295 147 G HA3 0.635 4.595 3.960 0.000 0.000 0.295 147 G C -1.584 173.336 174.900 0.033 0.000 1.437 147 G CA -0.510 44.610 45.100 0.034 0.000 0.886 147 G HN 1.231 nan 8.290 nan 0.000 0.509 148 V N 1.492 121.420 119.914 0.023 0.000 2.649 148 V HA 0.312 4.432 4.120 0.000 0.000 0.292 148 V C 0.523 176.622 176.094 0.009 0.000 1.055 148 V CA -0.364 61.940 62.300 0.007 0.000 1.023 148 V CB 1.367 33.191 31.823 0.001 0.000 0.992 148 V HN 0.554 nan 8.190 nan 0.000 0.480 149 I N 4.107 124.659 120.570 -0.030 0.000 2.379 149 I HA 0.464 4.634 4.170 0.000 0.000 0.290 149 I C 0.912 176.998 176.117 -0.052 0.000 1.063 149 I CA 0.568 61.839 61.300 -0.048 0.000 1.351 149 I CB 0.674 38.544 38.000 -0.216 0.000 1.410 149 I HN 0.746 nan 8.210 nan 0.000 0.505 150 G N 6.345 115.141 108.800 -0.008 0.000 2.537 150 G HA2 0.689 4.649 3.960 0.000 0.000 0.308 150 G HA3 0.689 4.649 3.960 0.000 0.000 0.308 150 G C -0.750 174.150 174.900 -0.000 0.000 1.237 150 G CA -0.834 44.259 45.100 -0.011 0.000 0.968 150 G HN 0.386 nan 8.290 nan 0.000 0.481 151 L N 0.440 121.659 121.223 -0.007 0.000 2.397 151 L HA 0.516 4.856 4.340 0.000 0.000 0.271 151 L C 0.936 177.814 176.870 0.014 0.000 1.148 151 L CA -0.074 54.766 54.840 0.000 0.000 0.825 151 L CB 1.501 43.556 42.059 -0.007 0.000 1.117 151 L HN 0.569 nan 8.230 nan 0.000 0.456 152 T N 0.977 115.544 114.554 0.022 0.000 2.716 152 T HA 0.476 4.826 4.350 0.000 0.000 0.286 152 T C -1.015 173.697 174.700 0.019 0.000 1.052 152 T CA -0.754 61.359 62.100 0.022 0.000 1.024 152 T CB 1.466 70.354 68.868 0.032 0.000 1.349 152 T HN 0.770 nan 8.240 nan 0.000 0.525 153 N N 0.000 118.710 118.700 0.016 0.000 1.763 153 N HA 0.000 4.740 4.740 0.000 0.000 0.220 153 N CA 0.000 53.058 53.050 0.013 0.000 0.885 153 N CB 0.000 38.493 38.487 0.009 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667