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 3ad7_1_C DATA FIRST_RESID 6 DATA SEQUENCE QLRRSPAAHL AAAMEAAEVA GERAVTLREV AFTTQLGLRA VPGSTGHAAL DATA SEQUENCE AAATGVGLPA AVGEVAGDVS GTAVLWLGPD EFLLAAEENP ALLDTLQGAL DATA SEQUENCE GQEPGQVLDL SANRSVLQLE GPAAALVLRK SCPADLHPRE FGVNRAITTS DATA SEQUENCE LANIPVLLWR TGEQSWRILP RASFTEHTVH WLIDAMSEFS AAEVA 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.976 176.000 -0.040 0.000 1.003 6 Q CA 0.000 55.797 55.803 -0.011 0.000 1.022 6 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 7 L N -2.294 118.914 121.223 -0.025 0.000 3.211 7 L HA -0.269 4.071 4.340 -0.000 0.000 0.417 7 L C 0.252 177.102 176.870 -0.034 0.000 0.707 7 L CA 1.993 56.812 54.840 -0.035 0.000 2.938 7 L CB -1.173 40.854 42.059 -0.053 0.000 0.825 7 L HN 1.001 nan 8.230 nan 0.000 0.704 8 R N 0.304 120.778 120.500 -0.045 0.000 2.799 8 R HA 0.812 5.152 4.340 -0.000 0.000 0.270 8 R C -0.666 175.731 176.300 0.161 0.000 1.010 8 R CA -1.000 55.109 56.100 0.015 0.000 0.916 8 R CB 2.302 32.548 30.300 -0.091 0.000 1.228 8 R HN 0.100 nan 8.270 nan 0.000 0.469 9 R N 1.310 121.971 120.500 0.269 0.000 2.514 9 R HA 0.224 4.564 4.340 -0.000 0.000 0.296 9 R C -0.895 175.565 176.300 0.267 0.000 1.012 9 R CA -0.420 55.848 56.100 0.281 0.000 0.897 9 R CB 1.931 32.313 30.300 0.137 0.000 1.184 9 R HN 0.946 nan 8.270 nan 0.000 0.440 10 S N 4.144 119.920 115.700 0.127 0.000 2.572 10 S HA 0.165 4.635 4.470 -0.000 0.000 0.279 10 S C -1.448 173.136 174.600 -0.027 0.000 1.341 10 S CA -0.929 57.143 58.200 -0.212 0.000 1.043 10 S CB 1.056 63.902 63.200 -0.590 0.000 0.887 10 S HN 0.583 nan 8.310 nan 0.000 0.516 11 P HA 0.043 nan 4.420 nan 0.000 0.226 11 P C 0.691 178.070 177.300 0.131 0.000 1.153 11 P CA 1.205 64.342 63.100 0.061 0.000 0.777 11 P CB -0.159 31.571 31.700 0.050 0.000 0.794 12 A N -0.878 121.970 122.820 0.047 0.000 2.465 12 A HA 0.557 4.877 4.320 -0.000 0.000 0.255 12 A C 2.085 179.653 177.584 -0.028 0.000 1.274 12 A CA 0.497 52.526 52.037 -0.014 0.000 0.920 12 A CB -0.606 18.355 19.000 -0.066 0.000 1.033 12 A HN 0.123 nan 8.150 nan 0.000 0.516 13 A N 1.077 123.947 122.820 0.083 0.000 1.892 13 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 13 A C 1.952 179.589 177.584 0.089 0.000 1.188 13 A CA 1.803 53.882 52.037 0.071 0.000 0.631 13 A CB -1.029 18.032 19.000 0.101 0.000 0.822 13 A HN 0.866 nan 8.150 nan 0.000 0.447 14 H N -0.767 118.306 119.070 0.005 0.000 2.567 14 H HA 0.124 4.680 4.556 0.000 0.000 0.276 14 H C 1.046 176.383 175.328 0.015 0.000 1.016 14 H CA 1.204 57.260 56.048 0.013 0.000 1.186 14 H CB -0.489 29.283 29.762 0.016 0.000 1.351 14 H HN 0.467 nan 8.280 nan 0.000 0.605 15 L N -0.055 120.938 121.223 -0.383 0.000 2.906 15 L HA 0.370 4.710 4.340 -0.000 0.000 0.255 15 L C 2.395 179.185 176.870 -0.134 0.000 1.166 15 L CA 0.326 54.978 54.840 -0.313 0.000 0.977 15 L CB 0.306 42.105 42.059 -0.433 0.000 1.313 15 L HN 0.217 nan 8.230 nan 0.000 0.549 16 A N 0.754 123.524 122.820 -0.083 0.000 1.902 16 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 16 A C 2.496 180.064 177.584 -0.026 0.000 1.181 16 A CA 1.978 53.989 52.037 -0.043 0.000 0.623 16 A CB -0.380 18.610 19.000 -0.017 0.000 0.818 16 A HN 0.374 nan 8.150 nan 0.000 0.443 17 A N -0.337 122.472 122.820 -0.018 0.000 1.897 17 A HA 0.261 4.581 4.320 -0.000 0.000 0.215 17 A C 2.494 180.072 177.584 -0.009 0.000 1.181 17 A CA 1.791 53.824 52.037 -0.007 0.000 0.620 17 A CB -0.979 18.023 19.000 0.003 0.000 0.821 17 A HN 1.036 nan 8.150 nan 0.000 0.443 18 A N -0.261 122.552 122.820 -0.013 0.000 1.908 18 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 18 A C 2.265 179.845 177.584 -0.006 0.000 1.181 18 A CA 1.932 53.967 52.037 -0.004 0.000 0.627 18 A CB -0.561 18.446 19.000 0.012 0.000 0.818 18 A HN 0.543 nan 8.150 nan 0.000 0.445 19 M N -1.409 118.180 119.600 -0.018 0.000 2.156 19 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 19 M C 2.229 178.524 176.300 -0.009 0.000 1.067 19 M CA 1.781 57.073 55.300 -0.014 0.000 1.131 19 M CB -0.381 32.204 32.600 -0.024 0.000 1.368 19 M HN 0.636 nan 8.290 nan 0.000 0.416 20 E N 0.832 121.026 120.200 -0.010 0.000 2.077 20 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 20 E C 1.870 178.468 176.600 -0.004 0.000 0.989 20 E CA 1.305 57.702 56.400 -0.006 0.000 0.800 20 E CB 0.046 29.743 29.700 -0.005 0.000 0.746 20 E HN 0.468 nan 8.360 nan 0.000 0.452 21 A N 0.611 123.428 122.820 -0.005 0.000 2.119 21 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 21 A C 2.148 179.729 177.584 -0.006 0.000 1.153 21 A CA 1.147 53.180 52.037 -0.005 0.000 0.692 21 A CB -0.320 18.677 19.000 -0.006 0.000 0.799 21 A HN 0.363 nan 8.150 nan 0.000 0.458 22 A N -0.103 122.714 122.820 -0.005 0.000 2.206 22 A HA 0.112 4.432 4.320 -0.000 0.000 0.211 22 A C 0.966 178.552 177.584 0.004 0.000 1.158 22 A CA 0.525 52.559 52.037 -0.004 0.000 0.761 22 A CB -0.419 18.579 19.000 -0.004 0.000 0.801 22 A HN 0.666 nan 8.150 nan 0.000 0.473 23 E N 0.449 120.650 120.200 0.003 0.000 2.502 23 E HA 0.200 4.550 4.350 -0.000 0.000 0.261 23 E C -1.003 175.604 176.600 0.012 0.000 0.974 23 E CA 0.040 56.444 56.400 0.006 0.000 0.936 23 E CB 0.434 30.135 29.700 0.001 0.000 0.926 23 E HN 0.106 nan 8.360 nan 0.000 0.459 24 V N 3.559 123.485 119.914 0.019 0.000 2.555 24 V HA 0.651 4.771 4.120 -0.000 0.000 0.302 24 V C 0.188 176.293 176.094 0.018 0.000 1.038 24 V CA -0.304 62.015 62.300 0.031 0.000 0.887 24 V CB 1.305 33.171 31.823 0.071 0.000 0.991 24 V HN 0.878 nan 8.190 nan 0.000 0.434 25 A N 2.828 125.659 122.820 0.017 0.000 2.288 25 A HA 1.032 5.352 4.320 -0.000 0.000 0.328 25 A C 0.541 178.132 177.584 0.012 0.000 1.123 25 A CA 0.092 52.135 52.037 0.009 0.000 0.861 25 A CB 1.108 20.111 19.000 0.006 0.000 1.272 25 A HN 2.217 nan 8.150 nan 0.000 0.490 26 G N -0.503 108.301 108.800 0.005 0.000 2.587 26 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.212 26 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.212 26 G C 0.407 175.309 174.900 0.002 0.000 1.327 26 G CA 0.337 45.441 45.100 0.006 0.000 0.898 26 G HN 0.760 nan 8.290 nan 0.000 0.551 27 E N 0.273 120.476 120.200 0.005 0.000 2.153 27 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 27 E C 2.012 178.604 176.600 -0.012 0.000 0.988 27 E CA 1.117 57.516 56.400 -0.002 0.000 0.811 27 E CB -0.021 29.682 29.700 0.005 0.000 0.746 27 E HN 0.389 nan 8.360 nan 0.000 0.466 28 R N 0.527 121.028 120.500 0.002 0.000 2.893 28 R HA 0.290 4.630 4.340 -0.000 0.000 0.317 28 R C -0.293 175.982 176.300 -0.041 0.000 1.239 28 R CA -0.437 55.646 56.100 -0.027 0.000 1.128 28 R CB 0.867 31.213 30.300 0.078 0.000 1.377 28 R HN -0.035 nan 8.270 nan 0.000 0.583 29 A N 0.767 123.566 122.820 -0.035 0.000 2.483 29 A HA 0.312 4.632 4.320 -0.000 0.000 0.238 29 A C -0.041 177.508 177.584 -0.059 0.000 1.070 29 A CA 0.085 52.105 52.037 -0.027 0.000 0.770 29 A CB 0.747 19.735 19.000 -0.020 0.000 1.008 29 A HN 0.207 nan 8.150 nan 0.000 0.497 30 V N 2.003 121.897 119.914 -0.034 0.000 3.000 30 V HA 0.716 4.836 4.120 -0.000 0.000 0.300 30 V C -0.287 175.801 176.094 -0.010 0.000 1.251 30 V CA 0.346 62.621 62.300 -0.041 0.000 0.972 30 V CB 2.408 34.179 31.823 -0.086 0.000 1.065 30 V HN 1.704 nan 8.190 nan 0.000 0.431 31 T N 3.871 118.421 114.554 -0.007 0.000 2.916 31 T HA 0.873 5.223 4.350 -0.000 0.000 0.292 31 T C -1.361 173.341 174.700 0.005 0.000 1.064 31 T CA -0.785 61.314 62.100 -0.001 0.000 1.011 31 T CB 1.777 70.643 68.868 -0.005 0.000 1.152 31 T HN 1.256 nan 8.240 nan 0.000 0.510 32 L N 1.521 122.746 121.223 0.004 0.000 2.505 32 L HA 0.798 5.138 4.340 -0.000 0.000 0.266 32 L C -0.845 176.023 176.870 -0.002 0.000 0.954 32 L CA -0.507 54.337 54.840 0.007 0.000 0.852 32 L CB 1.807 43.873 42.059 0.012 0.000 1.282 32 L HN 1.133 nan 8.230 nan 0.000 0.403 33 R N 2.282 122.780 120.500 -0.005 0.000 2.764 33 R HA 0.610 4.950 4.340 -0.000 0.000 0.270 33 R C -1.245 175.044 176.300 -0.019 0.000 1.014 33 R CA -0.938 55.153 56.100 -0.015 0.000 0.904 33 R CB 1.544 31.834 30.300 -0.016 0.000 1.236 33 R HN 0.576 nan 8.270 nan 0.000 0.466 34 E N 1.183 121.363 120.200 -0.033 0.000 2.343 34 E HA 0.272 4.622 4.350 -0.000 0.000 0.269 34 E C -1.004 175.568 176.600 -0.047 0.000 1.047 34 E CA -0.789 55.585 56.400 -0.044 0.000 0.874 34 E CB 1.521 31.178 29.700 -0.071 0.000 1.033 34 E HN 0.367 nan 8.360 nan 0.000 0.409 35 V N 3.486 123.375 119.914 -0.042 0.000 2.328 35 V HA 0.502 4.622 4.120 -0.000 0.000 0.278 35 V C 0.019 176.067 176.094 -0.077 0.000 1.021 35 V CA -0.495 61.781 62.300 -0.039 0.000 0.838 35 V CB 0.679 32.493 31.823 -0.014 0.000 0.999 35 V HN 0.741 nan 8.190 nan 0.000 0.447 36 A N 3.648 126.389 122.820 -0.131 0.000 2.320 36 A HA 0.865 5.185 4.320 -0.000 0.000 0.334 36 A C -0.024 177.439 177.584 -0.202 0.000 1.147 36 A CA -0.487 51.337 52.037 -0.356 0.000 0.820 36 A CB 0.242 18.863 19.000 -0.631 0.000 1.218 36 A HN 0.940 nan 8.150 nan 0.000 0.482 37 F N -0.282 119.694 119.950 0.044 0.000 3.084 37 F HA -0.238 4.289 4.527 -0.000 0.000 0.286 37 F C 1.409 177.235 175.800 0.043 0.000 0.855 37 F CA 0.917 58.941 58.000 0.041 0.000 1.091 37 F CB -2.783 36.237 39.000 0.033 0.000 1.177 37 F HN 0.812 nan 8.300 nan 0.000 0.542 38 T N -3.110 111.543 114.554 0.163 0.000 2.726 38 T HA 0.469 4.819 4.350 -0.000 0.000 0.294 38 T C 0.622 175.400 174.700 0.130 0.000 1.013 38 T CA -0.188 61.993 62.100 0.135 0.000 0.996 38 T CB 1.332 70.269 68.868 0.114 0.000 1.016 38 T HN 0.155 nan 8.240 nan 0.000 0.529 39 T N 2.423 117.042 114.554 0.108 0.000 2.771 39 T HA 0.374 4.724 4.350 -0.000 0.000 0.291 39 T C -0.306 174.446 174.700 0.086 0.000 0.954 39 T CA -0.465 61.689 62.100 0.089 0.000 1.045 39 T CB 0.592 69.502 68.868 0.071 0.000 0.917 39 T HN 0.596 nan 8.240 nan 0.000 0.484 40 Q N 3.173 123.018 119.800 0.076 0.000 2.290 40 Q HA 0.525 4.865 4.340 -0.000 0.000 0.269 40 Q C -1.196 174.834 176.000 0.050 0.000 1.016 40 Q CA -0.579 55.264 55.803 0.067 0.000 0.754 40 Q CB 2.165 30.946 28.738 0.073 0.000 1.247 40 Q HN 0.527 nan 8.270 nan 0.000 0.451 41 L N 1.182 122.429 121.223 0.040 0.000 2.333 41 L HA 0.659 4.999 4.340 -0.000 0.000 0.280 41 L C 0.458 177.345 176.870 0.029 0.000 1.004 41 L CA -1.083 53.776 54.840 0.032 0.000 0.820 41 L CB 1.752 43.827 42.059 0.027 0.000 1.247 41 L HN 0.659 nan 8.230 nan 0.000 0.416 42 G N 4.174 112.988 108.800 0.023 0.000 2.355 42 G HA2 0.593 4.553 3.960 -0.000 0.000 0.276 42 G HA3 0.593 4.553 3.960 -0.000 0.000 0.276 42 G C -0.608 174.309 174.900 0.028 0.000 1.198 42 G CA -0.320 44.788 45.100 0.015 0.000 0.876 42 G HN 0.416 nan 8.290 nan 0.000 0.478 43 L N 3.256 124.514 121.223 0.059 0.000 2.362 43 L HA 0.612 4.952 4.340 -0.000 0.000 0.275 43 L C -0.242 176.699 176.870 0.118 0.000 0.998 43 L CA -1.095 53.813 54.840 0.113 0.000 0.820 43 L CB 2.096 44.263 42.059 0.179 0.000 1.270 43 L HN 0.291 nan 8.230 nan 0.000 0.415 44 R N 2.898 123.445 120.500 0.078 0.000 2.480 44 R HA 0.901 5.241 4.340 -0.000 0.000 0.306 44 R C -1.023 175.355 176.300 0.130 0.000 0.958 44 R CA -0.738 55.382 56.100 0.033 0.000 0.861 44 R CB 2.107 32.387 30.300 -0.034 0.000 1.171 44 R HN 0.796 nan 8.270 nan 0.000 0.445 45 A N 1.806 124.771 122.820 0.242 0.000 2.599 45 A HA 0.443 4.763 4.320 -0.000 0.000 0.294 45 A C -1.166 176.617 177.584 0.331 0.000 1.055 45 A CA -0.647 51.541 52.037 0.252 0.000 0.683 45 A CB 1.448 20.596 19.000 0.247 0.000 1.278 45 A HN 0.278 nan 8.150 nan 0.000 0.412 46 V N 2.464 122.487 119.914 0.182 0.000 2.530 46 V HA 0.344 4.464 4.120 -0.000 0.000 0.282 46 V C -2.137 173.919 176.094 -0.063 0.000 1.048 46 V CA -1.302 61.046 62.300 0.081 0.000 0.997 46 V CB 0.972 32.809 31.823 0.024 0.000 0.987 46 V HN 0.738 nan 8.190 nan 0.000 0.477 47 P HA 0.175 nan 4.420 nan 0.000 0.262 47 P C 0.966 178.085 177.300 -0.301 0.000 1.182 47 P CA 1.412 64.089 63.100 -0.705 0.000 0.761 47 P CB 0.504 32.009 31.700 -0.325 0.000 0.795 48 G N 1.657 110.313 108.800 -0.241 0.000 2.195 48 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.246 48 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.246 48 G C 0.369 175.261 174.900 -0.012 0.000 0.984 48 G CA 0.290 45.347 45.100 -0.071 0.000 0.633 48 G HN 0.785 nan 8.290 nan 0.000 0.525 49 S N -0.554 115.154 115.700 0.014 0.000 2.669 49 S HA 0.640 5.110 4.470 -0.000 0.000 0.270 49 S C 1.579 176.221 174.600 0.071 0.000 1.225 49 S CA 0.883 59.111 58.200 0.047 0.000 0.991 49 S CB 1.577 64.815 63.200 0.063 0.000 0.987 49 S HN 1.341 nan 8.310 nan 0.000 0.552 50 T N -1.381 113.205 114.554 0.053 0.000 2.857 50 T HA 0.067 4.417 4.350 -0.000 0.000 0.266 50 T C 1.985 176.717 174.700 0.054 0.000 1.048 50 T CA 1.247 63.375 62.100 0.046 0.000 1.139 50 T CB -1.396 67.489 68.868 0.028 0.000 0.874 50 T HN 0.809 nan 8.240 nan 0.000 0.455 51 G N 0.846 109.683 108.800 0.062 0.000 2.476 51 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 51 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 51 G C 1.619 176.564 174.900 0.075 0.000 1.164 51 G CA 1.068 46.205 45.100 0.061 0.000 0.768 51 G HN 0.683 nan 8.290 nan 0.000 0.560 52 H N 1.367 120.447 119.070 0.018 0.000 2.319 52 H HA -0.037 4.519 4.556 -0.000 0.000 0.299 52 H C 2.801 178.110 175.328 -0.032 0.000 1.092 52 H CA 1.713 57.765 56.048 0.006 0.000 1.302 52 H CB -0.299 29.484 29.762 0.035 0.000 1.373 52 H HN 0.295 nan 8.280 nan 0.000 0.497 53 A N 1.184 124.082 122.820 0.130 0.000 1.883 53 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 53 A C 2.741 180.312 177.584 -0.022 0.000 1.186 53 A CA 2.300 54.370 52.037 0.056 0.000 0.624 53 A CB -1.178 17.859 19.000 0.061 0.000 0.822 53 A HN 0.582 nan 8.150 nan 0.000 0.444 54 A N -0.589 122.221 122.820 -0.017 0.000 1.930 54 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 54 A C 2.177 179.723 177.584 -0.063 0.000 1.175 54 A CA 1.340 53.359 52.037 -0.029 0.000 0.627 54 A CB -0.538 18.456 19.000 -0.011 0.000 0.815 54 A HN 0.469 nan 8.150 nan 0.000 0.443 55 L N -0.760 120.405 121.223 -0.097 0.000 2.046 55 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 55 L C 3.092 179.849 176.870 -0.188 0.000 1.077 55 L CA 1.136 55.892 54.840 -0.139 0.000 0.747 55 L CB -0.608 41.352 42.059 -0.165 0.000 0.896 55 L HN 0.448 nan 8.230 nan 0.000 0.432 56 A N -0.029 122.638 122.820 -0.256 0.000 1.972 56 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 56 A C 2.490 179.996 177.584 -0.129 0.000 1.169 56 A CA 1.668 53.562 52.037 -0.239 0.000 0.635 56 A CB -0.534 18.322 19.000 -0.240 0.000 0.810 56 A HN 0.423 nan 8.150 nan 0.000 0.446 57 A N -0.518 122.246 122.820 -0.092 0.000 1.929 57 A HA 0.297 4.617 4.320 -0.000 0.000 0.216 57 A C 2.307 179.861 177.584 -0.050 0.000 1.176 57 A CA 1.689 53.692 52.037 -0.056 0.000 0.628 57 A CB -0.633 18.345 19.000 -0.038 0.000 0.816 57 A HN 1.015 nan 8.150 nan 0.000 0.444 58 A N -0.548 122.237 122.820 -0.057 0.000 2.178 58 A HA 0.138 4.458 4.320 -0.000 0.000 0.211 58 A C 2.172 179.730 177.584 -0.044 0.000 1.157 58 A CA 1.609 53.620 52.037 -0.043 0.000 0.780 58 A CB -0.935 18.043 19.000 -0.037 0.000 0.828 58 A HN 0.662 nan 8.150 nan 0.000 0.476 59 T N -4.083 110.433 114.554 -0.064 0.000 2.915 59 T HA 0.266 4.616 4.350 -0.000 0.000 0.269 59 T C 1.678 176.357 174.700 -0.035 0.000 1.071 59 T CA 1.508 63.575 62.100 -0.055 0.000 1.132 59 T CB -0.272 68.545 68.868 -0.085 0.000 0.878 59 T HN 1.580 nan 8.240 nan 0.000 0.479 60 G N 0.294 109.072 108.800 -0.036 0.000 2.241 60 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.244 60 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.244 60 G C 0.850 175.736 174.900 -0.023 0.000 0.998 60 G CA 0.439 45.526 45.100 -0.023 0.000 0.621 60 G HN 1.626 nan 8.290 nan 0.000 0.519 61 V N -2.908 116.984 119.914 -0.036 0.000 3.372 61 V HA 0.684 4.804 4.120 -0.000 0.000 0.304 61 V C 1.401 177.464 176.094 -0.052 0.000 1.530 61 V CA 0.907 63.189 62.300 -0.031 0.000 1.080 61 V CB -0.047 31.766 31.823 -0.016 0.000 0.929 61 V HN 2.303 nan 8.190 nan 0.000 0.455 62 G N 1.193 109.947 108.800 -0.077 0.000 2.642 62 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.231 62 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.231 62 G C -0.869 173.929 174.900 -0.169 0.000 1.338 62 G CA 0.047 45.082 45.100 -0.108 0.000 0.883 62 G HN 0.664 nan 8.290 nan 0.000 0.570 63 L N 1.364 122.463 121.223 -0.205 0.000 2.388 63 L HA 0.562 4.902 4.340 -0.000 0.000 0.264 63 L C -1.867 174.927 176.870 -0.127 0.000 0.998 63 L CA -1.990 52.660 54.840 -0.316 0.000 0.817 63 L CB 2.571 44.207 42.059 -0.705 0.000 1.338 63 L HN 0.592 nan 8.230 nan 0.000 0.414 64 P HA 0.131 nan 4.420 nan 0.000 0.274 64 P C -0.388 177.083 177.300 0.286 0.000 1.231 64 P CA -0.303 62.879 63.100 0.136 0.000 0.790 64 P CB 1.583 33.428 31.700 0.242 0.000 0.951 65 A N 1.149 124.046 122.820 0.128 0.000 2.382 65 A HA 0.603 4.923 4.320 -0.000 0.000 0.228 65 A C 0.717 178.276 177.584 -0.042 0.000 1.217 65 A CA 0.591 52.714 52.037 0.143 0.000 0.923 65 A CB 0.015 19.050 19.000 0.059 0.000 0.979 65 A HN 0.749 nan 8.150 nan 0.000 0.515 66 A N -1.493 121.034 122.820 -0.488 0.000 2.610 66 A HA 0.562 4.882 4.320 -0.000 0.000 0.291 66 A C -0.388 176.281 177.584 -1.524 0.000 1.086 66 A CA -0.194 51.319 52.037 -0.874 0.000 0.677 66 A CB 0.219 18.959 19.000 -0.434 0.000 1.278 66 A HN 1.028 nan 8.150 nan 0.000 0.414 67 V N 1.567 120.482 119.914 -1.666 0.000 2.681 67 V HA 0.355 4.475 4.120 -0.000 0.000 0.306 67 V C 1.502 177.279 176.094 -0.529 0.000 1.077 67 V CA 2.829 64.444 62.300 -1.142 0.000 1.224 67 V CB 0.389 31.863 31.823 -0.582 0.000 0.879 67 V HN 2.776 nan 8.190 nan 0.000 0.494 68 G N 3.633 112.266 108.800 -0.277 0.000 2.284 68 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.247 68 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.247 68 G C 0.361 175.161 174.900 -0.166 0.000 1.012 68 G CA 0.459 45.434 45.100 -0.208 0.000 0.618 68 G HN 1.018 nan 8.290 nan 0.000 0.521 69 E N 0.423 120.506 120.200 -0.196 0.000 2.373 69 E HA 0.471 4.821 4.350 -0.000 0.000 0.267 69 E C -0.338 176.236 176.600 -0.044 0.000 1.032 69 E CA -0.280 56.049 56.400 -0.118 0.000 0.889 69 E CB 0.939 30.551 29.700 -0.147 0.000 0.984 69 E HN 0.187 nan 8.360 nan 0.000 0.425 70 V N 3.035 122.922 119.914 -0.044 0.000 2.540 70 V HA 0.477 4.597 4.120 -0.000 0.000 0.302 70 V C -0.139 175.938 176.094 -0.029 0.000 1.035 70 V CA -0.807 61.450 62.300 -0.072 0.000 0.873 70 V CB 1.443 33.188 31.823 -0.130 0.000 0.992 70 V HN 0.824 nan 8.190 nan 0.000 0.428 71 A N 3.616 126.415 122.820 -0.035 0.000 2.363 71 A HA 0.814 5.134 4.320 -0.000 0.000 0.270 71 A C 0.961 178.541 177.584 -0.006 0.000 1.121 71 A CA 0.625 52.647 52.037 -0.025 0.000 0.800 71 A CB 0.160 19.129 19.000 -0.052 0.000 1.052 71 A HN 2.133 nan 8.150 nan 0.000 0.493 72 G N 1.467 110.278 108.800 0.018 0.000 2.528 72 G HA2 0.016 3.976 3.960 -0.000 0.000 0.262 72 G HA3 0.016 3.976 3.960 -0.000 0.000 0.262 72 G C -0.322 174.642 174.900 0.107 0.000 1.200 72 G CA 0.587 45.717 45.100 0.049 0.000 0.951 72 G HN 2.074 nan 8.290 nan 0.000 0.566 73 D N -3.059 117.437 120.400 0.160 0.000 2.725 73 D HA 0.299 4.939 4.640 -0.000 0.000 0.292 73 D C 0.823 177.298 176.300 0.291 0.000 1.288 73 D CA 0.085 54.237 54.000 0.253 0.000 0.784 73 D CB 1.183 42.070 40.800 0.145 0.000 1.308 73 D HN 1.174 nan 8.370 nan 0.000 0.429 74 V N 1.195 121.262 119.914 0.254 0.000 2.490 74 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 74 V C 2.386 178.512 176.094 0.052 0.000 1.061 74 V CA 3.323 65.674 62.300 0.085 0.000 1.064 74 V CB -0.687 30.930 31.823 -0.345 0.000 0.670 74 V HN 0.699 nan 8.190 nan 0.000 0.461 75 S N -1.039 114.684 115.700 0.037 0.000 2.481 75 S HA 0.180 4.650 4.470 -0.000 0.000 0.231 75 S C 1.176 175.802 174.600 0.044 0.000 0.996 75 S CA 0.987 59.201 58.200 0.023 0.000 0.942 75 S CB -0.030 63.176 63.200 0.010 0.000 0.768 75 S HN 0.751 nan 8.310 nan 0.000 0.520 76 G N 0.185 109.027 108.800 0.071 0.000 3.377 76 G HA2 0.495 4.455 3.960 -0.000 0.000 0.182 76 G HA3 0.495 4.455 3.960 -0.000 0.000 0.182 76 G C -0.975 173.980 174.900 0.092 0.000 1.166 76 G CA -0.243 44.897 45.100 0.067 0.000 0.771 76 G HN 0.275 nan 8.290 nan 0.000 0.701 77 T N 1.041 115.641 114.554 0.077 0.000 2.845 77 T HA 0.649 4.999 4.350 -0.000 0.000 0.288 77 T C -0.081 174.672 174.700 0.088 0.000 0.980 77 T CA 0.346 62.491 62.100 0.075 0.000 1.071 77 T CB 1.306 70.197 68.868 0.038 0.000 0.941 77 T HN 0.856 nan 8.240 nan 0.000 0.487 78 A N 2.457 125.332 122.820 0.093 0.000 2.469 78 A HA 0.848 5.168 4.320 -0.000 0.000 0.299 78 A C -1.200 176.346 177.584 -0.063 0.000 1.098 78 A CA -0.704 51.356 52.037 0.039 0.000 0.737 78 A CB 1.589 20.660 19.000 0.119 0.000 1.312 78 A HN 0.646 nan 8.150 nan 0.000 0.414 79 V N 2.018 121.864 119.914 -0.114 0.000 2.569 79 V HA 0.408 4.528 4.120 -0.000 0.000 0.301 79 V C -0.489 175.532 176.094 -0.121 0.000 1.044 79 V CA -0.327 61.912 62.300 -0.101 0.000 0.874 79 V CB 1.340 33.122 31.823 -0.069 0.000 1.002 79 V HN 0.779 nan 8.190 nan 0.000 0.424 80 L N 2.774 123.919 121.223 -0.130 0.000 2.360 80 L HA 0.531 4.871 4.340 -0.000 0.000 0.271 80 L C -0.800 176.151 176.870 0.135 0.000 1.057 80 L CA -0.372 54.402 54.840 -0.109 0.000 0.803 80 L CB 1.658 43.589 42.059 -0.214 0.000 1.207 80 L HN 0.731 nan 8.230 nan 0.000 0.445 81 W N 2.622 123.916 121.300 -0.010 0.000 2.349 81 W HA 0.425 5.085 4.660 0.000 0.000 0.309 81 W C -0.182 176.321 176.519 -0.027 0.000 1.083 81 W CA -0.426 56.962 57.345 0.072 0.000 1.224 81 W CB 1.028 30.534 29.460 0.077 0.000 1.256 81 W HN 0.333 nan 8.180 nan 0.000 0.461 82 L N 5.219 126.233 121.223 -0.347 0.000 2.537 82 L HA 0.555 4.895 4.340 -0.000 0.000 0.224 82 L C 1.138 177.598 176.870 -0.684 0.000 1.065 82 L CA 0.779 55.417 54.840 -0.335 0.000 0.860 82 L CB -0.321 41.572 42.059 -0.276 0.000 1.086 82 L HN 0.554 nan 8.230 nan 0.000 0.482 83 G N -2.245 105.691 108.800 -1.439 0.000 2.548 83 G HA2 0.370 4.330 3.960 -0.000 0.000 0.301 83 G HA3 0.370 4.330 3.960 -0.000 0.000 0.301 83 G C -2.456 171.389 174.900 -1.759 0.000 1.349 83 G CA -0.265 43.930 45.100 -1.508 0.000 0.792 83 G HN -0.335 nan 8.290 nan 0.000 0.481 84 P HA 0.017 nan 4.420 nan 0.000 0.218 84 P C 0.442 177.578 177.300 -0.275 0.000 1.149 84 P CA 1.735 64.747 63.100 -0.146 0.000 0.817 84 P CB 0.168 31.910 31.700 0.070 0.000 0.785 85 D N -1.567 118.546 120.400 -0.478 0.000 2.696 85 D HA 0.134 4.774 4.640 -0.000 0.000 0.269 85 D C -0.232 175.572 176.300 -0.827 0.000 1.319 85 D CA -0.419 53.325 54.000 -0.427 0.000 0.826 85 D CB -0.207 40.511 40.800 -0.137 0.000 1.086 85 D HN 0.155 nan 8.370 nan 0.000 0.481 86 E N 0.252 119.575 120.200 -1.462 0.000 2.278 86 E HA 0.489 4.838 4.350 -0.000 0.000 0.272 86 E C -1.631 174.150 176.600 -1.364 0.000 0.890 86 E CA -0.663 55.056 56.400 -1.135 0.000 0.770 86 E CB 1.249 30.569 29.700 -0.632 0.000 1.212 86 E HN -0.057 nan 8.360 nan 0.000 0.415 87 F N 2.535 122.368 119.950 -0.195 0.000 2.613 87 F HA 0.557 5.084 4.527 -0.000 0.000 0.314 87 F C -0.935 174.800 175.800 -0.109 0.000 1.075 87 F CA -1.044 56.863 58.000 -0.155 0.000 0.945 87 F CB 1.411 40.345 39.000 -0.110 0.000 1.310 87 F HN 0.308 nan 8.300 nan 0.000 0.467 88 L N 2.871 124.146 121.223 0.086 0.000 2.406 88 L HA 0.576 4.916 4.340 -0.000 0.000 0.270 88 L C -1.271 175.602 176.870 0.005 0.000 0.982 88 L CA -0.500 54.355 54.840 0.025 0.000 0.843 88 L CB 1.412 43.466 42.059 -0.009 0.000 1.225 88 L HN 0.696 nan 8.230 nan 0.000 0.412 89 L N 4.950 126.183 121.223 0.018 0.000 2.380 89 L HA 0.804 5.144 4.340 -0.000 0.000 0.273 89 L C -0.340 176.543 176.870 0.022 0.000 1.138 89 L CA 0.101 54.944 54.840 0.004 0.000 0.832 89 L CB 1.051 43.115 42.059 0.008 0.000 1.124 89 L HN 0.830 nan 8.230 nan 0.000 0.454 90 A N 4.582 127.422 122.820 0.034 0.000 2.381 90 A HA 0.905 5.225 4.320 -0.000 0.000 0.299 90 A C -0.996 176.674 177.584 0.144 0.000 1.049 90 A CA 0.056 52.158 52.037 0.109 0.000 0.715 90 A CB 1.512 20.617 19.000 0.175 0.000 1.222 90 A HN 1.076 nan 8.150 nan 0.000 0.428 91 A N 1.490 124.388 122.820 0.130 0.000 2.606 91 A HA 0.703 5.023 4.320 -0.000 0.000 0.293 91 A C -0.478 177.168 177.584 0.103 0.000 1.082 91 A CA -0.537 51.569 52.037 0.115 0.000 0.685 91 A CB 0.733 19.781 19.000 0.080 0.000 1.284 91 A HN 0.873 nan 8.150 nan 0.000 0.408 92 E N 0.939 121.192 120.200 0.089 0.000 2.502 92 E HA 0.002 4.352 4.350 -0.000 0.000 0.261 92 E C 0.103 176.747 176.600 0.074 0.000 0.974 92 E CA 0.233 56.680 56.400 0.078 0.000 0.936 92 E CB 0.351 30.087 29.700 0.060 0.000 0.926 92 E HN 0.607 nan 8.360 nan 0.000 0.459 93 E N 3.220 123.470 120.200 0.084 0.000 2.820 93 E HA -0.195 4.155 4.350 -0.000 0.000 0.251 93 E C -0.696 175.936 176.600 0.053 0.000 0.944 93 E CA 0.495 56.941 56.400 0.078 0.000 0.955 93 E CB 0.240 29.994 29.700 0.089 0.000 0.904 93 E HN 0.281 nan 8.360 nan 0.000 0.513 94 N N 5.552 124.279 118.700 0.047 0.000 2.701 94 N HA 0.206 4.946 4.740 -0.000 0.000 0.258 94 N C -2.537 172.990 175.510 0.028 0.000 1.262 94 N CA -1.655 51.415 53.050 0.033 0.000 0.780 94 N CB 1.353 39.860 38.487 0.033 0.000 1.380 94 N HN 0.198 nan 8.380 nan 0.000 0.548 95 P HA 0.116 nan 4.420 nan 0.000 0.237 95 P C 0.847 178.155 177.300 0.014 0.000 1.178 95 P CA 0.413 63.523 63.100 0.018 0.000 0.766 95 P CB 0.383 32.090 31.700 0.011 0.000 0.876 96 A N -0.406 122.422 122.820 0.013 0.000 2.016 96 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 96 A C 1.929 179.519 177.584 0.009 0.000 1.162 96 A CA 0.780 52.822 52.037 0.009 0.000 0.662 96 A CB -1.306 17.698 19.000 0.008 0.000 0.812 96 A HN 0.036 nan 8.150 nan 0.000 0.450 97 L N -0.099 121.131 121.223 0.012 0.000 2.043 97 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 97 L C 2.392 179.266 176.870 0.008 0.000 1.075 97 L CA 1.487 56.333 54.840 0.010 0.000 0.752 97 L CB -1.052 41.016 42.059 0.015 0.000 0.891 97 L HN 0.478 nan 8.230 nan 0.000 0.432 98 L N -0.689 120.541 121.223 0.011 0.000 1.976 98 L HA -0.269 4.071 4.340 -0.000 0.000 0.209 98 L C 2.249 179.123 176.870 0.006 0.000 1.071 98 L CA 2.327 57.173 54.840 0.011 0.000 0.746 98 L CB -0.392 41.675 42.059 0.014 0.000 0.890 98 L HN 0.314 nan 8.230 nan 0.000 0.432 99 D N -1.031 119.373 120.400 0.006 0.000 2.144 99 D HA -0.175 4.465 4.640 -0.000 0.000 0.199 99 D C 1.914 178.215 176.300 0.001 0.000 0.984 99 D CA 1.647 55.649 54.000 0.004 0.000 0.834 99 D CB 0.221 41.023 40.800 0.003 0.000 0.955 99 D HN 0.263 nan 8.370 nan 0.000 0.465 100 T N 0.159 114.713 114.554 0.000 0.000 2.652 100 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 100 T C 2.050 176.746 174.700 -0.007 0.000 1.039 100 T CA 1.227 63.325 62.100 -0.003 0.000 1.153 100 T CB -0.403 68.463 68.868 -0.004 0.000 0.863 100 T HN 0.157 nan 8.240 nan 0.000 0.428 101 L N 0.621 121.840 121.223 -0.007 0.000 2.046 101 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 101 L C 2.942 179.808 176.870 -0.006 0.000 1.077 101 L CA 1.352 56.186 54.840 -0.011 0.000 0.747 101 L CB -0.570 41.483 42.059 -0.011 0.000 0.896 101 L HN 0.302 nan 8.230 nan 0.000 0.432 102 Q N -0.361 119.438 119.800 -0.001 0.000 2.079 102 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 102 Q C 2.357 178.358 176.000 0.001 0.000 0.974 102 Q CA 1.410 57.214 55.803 0.002 0.000 0.840 102 Q CB -0.439 28.302 28.738 0.004 0.000 0.898 102 Q HN 0.621 nan 8.270 nan 0.000 0.430 103 G N 0.961 109.760 108.800 -0.001 0.000 2.446 103 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 103 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 103 G C 1.513 176.412 174.900 -0.003 0.000 1.168 103 G CA 0.982 46.081 45.100 -0.001 0.000 0.771 103 G HN 0.426 nan 8.290 nan 0.000 0.551 104 A N 0.232 123.048 122.820 -0.006 0.000 1.902 104 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 104 A C 2.361 179.942 177.584 -0.006 0.000 1.181 104 A CA 1.675 53.706 52.037 -0.010 0.000 0.623 104 A CB -0.425 18.564 19.000 -0.019 0.000 0.818 104 A HN 0.413 nan 8.150 nan 0.000 0.443 105 L N -0.994 120.227 121.223 -0.003 0.000 2.093 105 L HA 0.151 4.491 4.340 -0.000 0.000 0.208 105 L C 1.792 178.666 176.870 0.007 0.000 1.085 105 L CA 1.759 56.601 54.840 0.004 0.000 0.755 105 L CB -1.046 41.018 42.059 0.008 0.000 0.904 105 L HN 0.717 nan 8.230 nan 0.000 0.435 106 G N -0.989 107.813 108.800 0.004 0.000 2.622 106 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.307 106 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.307 106 G C 0.575 175.479 174.900 0.007 0.000 1.226 106 G CA 0.548 45.651 45.100 0.005 0.000 0.997 106 G HN 0.350 nan 8.290 nan 0.000 0.551 107 Q N 1.491 121.296 119.800 0.007 0.000 2.280 107 Q HA 0.247 4.587 4.340 -0.000 0.000 0.201 107 Q C 0.771 176.777 176.000 0.010 0.000 0.890 107 Q CA 0.252 56.059 55.803 0.007 0.000 0.947 107 Q CB 0.318 29.059 28.738 0.006 0.000 1.081 107 Q HN 0.644 nan 8.270 nan 0.000 0.502 108 E N 1.842 122.049 120.200 0.013 0.000 2.418 108 E HA 0.124 4.474 4.350 -0.000 0.000 0.261 108 E C -2.000 174.611 176.600 0.019 0.000 1.070 108 E CA -1.711 54.700 56.400 0.018 0.000 0.931 108 E CB -0.201 29.513 29.700 0.023 0.000 0.954 108 E HN 0.057 nan 8.360 nan 0.000 0.439 109 P HA 0.275 nan 4.420 nan 0.000 0.270 109 P C 0.171 177.488 177.300 0.028 0.000 1.223 109 P CA 0.223 63.335 63.100 0.020 0.000 0.785 109 P CB 0.528 32.240 31.700 0.019 0.000 0.923 110 G N 0.108 108.921 108.800 0.022 0.000 2.352 110 G HA2 0.073 4.033 3.960 -0.000 0.000 0.324 110 G HA3 0.073 4.033 3.960 -0.000 0.000 0.324 110 G C -1.824 173.086 174.900 0.018 0.000 1.249 110 G CA -0.725 44.391 45.100 0.027 0.000 1.053 110 G HN 0.598 nan 8.290 nan 0.000 0.492 111 Q N -1.590 118.223 119.800 0.022 0.000 2.386 111 Q HA 0.563 4.903 4.340 -0.000 0.000 0.274 111 Q C -1.488 174.524 176.000 0.021 0.000 1.011 111 Q CA -0.848 54.964 55.803 0.014 0.000 0.867 111 Q CB 3.138 31.878 28.738 0.002 0.000 1.409 111 Q HN 0.792 nan 8.270 nan 0.000 0.395 112 V N 3.454 123.377 119.914 0.015 0.000 2.482 112 V HA 0.565 4.685 4.120 -0.000 0.000 0.295 112 V C -0.869 175.233 176.094 0.013 0.000 1.026 112 V CA -0.463 61.847 62.300 0.016 0.000 0.856 112 V CB 1.444 33.275 31.823 0.012 0.000 1.001 112 V HN 0.585 nan 8.190 nan 0.000 0.424 113 L N 2.929 124.161 121.223 0.014 0.000 2.401 113 L HA 0.595 4.935 4.340 -0.000 0.000 0.266 113 L C -0.633 176.249 176.870 0.019 0.000 0.991 113 L CA -0.697 54.151 54.840 0.014 0.000 0.818 113 L CB 2.487 44.552 42.059 0.010 0.000 1.321 113 L HN 0.488 nan 8.230 nan 0.000 0.413 114 D N 2.757 123.170 120.400 0.021 0.000 2.371 114 D HA 0.240 4.880 4.640 -0.000 0.000 0.256 114 D C -0.095 176.223 176.300 0.031 0.000 1.193 114 D CA 0.344 54.361 54.000 0.028 0.000 0.881 114 D CB 1.059 41.876 40.800 0.029 0.000 1.143 114 D HN 0.382 nan 8.370 nan 0.000 0.473 115 L N 2.955 124.200 121.223 0.038 0.000 3.288 115 L HA 0.118 4.458 4.340 -0.000 0.000 0.293 115 L C 1.694 178.597 176.870 0.055 0.000 1.294 115 L CA -0.247 54.618 54.840 0.041 0.000 1.006 115 L CB 0.392 42.470 42.059 0.032 0.000 1.407 115 L HN 0.208 nan 8.230 nan 0.000 0.592 116 S N 1.023 116.762 115.700 0.064 0.000 2.419 116 S HA -0.115 4.355 4.470 -0.000 0.000 0.233 116 S C 1.927 176.584 174.600 0.094 0.000 1.016 116 S CA 1.481 59.732 58.200 0.084 0.000 0.974 116 S CB 0.114 63.371 63.200 0.096 0.000 0.786 116 S HN 0.560 nan 8.310 nan 0.000 0.492 117 A N 1.025 123.896 122.820 0.085 0.000 2.308 117 A HA 0.205 4.525 4.320 -0.000 0.000 0.217 117 A C 1.692 179.319 177.584 0.072 0.000 1.216 117 A CA -0.061 52.028 52.037 0.087 0.000 0.864 117 A CB -0.355 18.696 19.000 0.085 0.000 0.902 117 A HN 0.508 nan 8.150 nan 0.000 0.499 118 N N -0.032 118.708 118.700 0.066 0.000 2.376 118 N HA -0.010 4.730 4.740 -0.000 0.000 0.177 118 N C 0.242 175.797 175.510 0.075 0.000 1.024 118 N CA 0.451 53.539 53.050 0.064 0.000 0.893 118 N CB 0.171 38.688 38.487 0.051 0.000 0.980 118 N HN 0.447 nan 8.380 nan 0.000 0.439 119 R N 0.120 120.664 120.500 0.074 0.000 2.795 119 R HA 0.280 4.620 4.340 -0.000 0.000 0.275 119 R C -0.456 175.887 176.300 0.072 0.000 0.981 119 R CA -0.728 55.420 56.100 0.079 0.000 0.917 119 R CB 2.000 32.343 30.300 0.073 0.000 1.202 119 R HN 0.034 nan 8.270 nan 0.000 0.469 120 S N 0.038 115.781 115.700 0.072 0.000 2.681 120 S HA 0.593 5.063 4.470 -0.000 0.000 0.270 120 S C -0.130 174.505 174.600 0.060 0.000 1.209 120 S CA -0.721 57.508 58.200 0.049 0.000 0.988 120 S CB 1.345 64.571 63.200 0.043 0.000 1.006 120 S HN 0.234 nan 8.310 nan 0.000 0.558 121 V N 1.332 121.271 119.914 0.041 0.000 2.482 121 V HA 0.416 4.536 4.120 -0.000 0.000 0.295 121 V C -0.839 175.276 176.094 0.036 0.000 1.026 121 V CA -0.568 61.769 62.300 0.061 0.000 0.856 121 V CB 0.970 32.834 31.823 0.068 0.000 1.001 121 V HN 0.778 nan 8.190 nan 0.000 0.424 122 L N 4.310 125.564 121.223 0.051 0.000 2.329 122 L HA 0.642 4.982 4.340 -0.000 0.000 0.279 122 L C -0.120 176.776 176.870 0.043 0.000 1.014 122 L CA -0.387 54.475 54.840 0.037 0.000 0.814 122 L CB 1.792 43.878 42.059 0.045 0.000 1.257 122 L HN 0.662 nan 8.230 nan 0.000 0.424 123 Q N 3.651 123.463 119.800 0.021 0.000 2.347 123 Q HA 0.497 4.837 4.340 -0.000 0.000 0.262 123 Q C -1.707 174.313 176.000 0.034 0.000 0.980 123 Q CA -0.791 55.022 55.803 0.017 0.000 0.867 123 Q CB 1.959 30.683 28.738 -0.022 0.000 1.242 123 Q HN 0.561 nan 8.270 nan 0.000 0.453 124 L N 3.803 125.070 121.223 0.073 0.000 2.313 124 L HA 0.564 4.904 4.340 -0.000 0.000 0.283 124 L C -1.286 175.654 176.870 0.116 0.000 1.013 124 L CA 0.065 54.950 54.840 0.076 0.000 0.816 124 L CB 1.776 43.872 42.059 0.063 0.000 1.236 124 L HN 0.815 nan 8.230 nan 0.000 0.419 125 E N 3.556 123.794 120.200 0.062 0.000 2.343 125 E HA 0.711 5.061 4.350 -0.000 0.000 0.278 125 E C -0.976 175.634 176.600 0.016 0.000 0.910 125 E CA -0.351 56.080 56.400 0.053 0.000 0.757 125 E CB 1.890 31.594 29.700 0.007 0.000 1.218 125 E HN 0.962 nan 8.360 nan 0.000 0.435 126 G N 3.099 111.906 108.800 0.012 0.000 2.340 126 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.527 126 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.527 126 G C -2.585 172.293 174.900 -0.036 0.000 1.381 126 G CA -0.476 44.611 45.100 -0.022 0.000 1.001 126 G HN 0.371 nan 8.290 nan 0.000 0.626 127 P HA 0.013 nan 4.420 nan 0.000 0.221 127 P C 1.452 178.672 177.300 -0.133 0.000 1.145 127 P CA 2.055 65.113 63.100 -0.070 0.000 0.795 127 P CB 0.159 31.822 31.700 -0.062 0.000 0.775 128 A N -0.994 121.693 122.820 -0.221 0.000 2.345 128 A HA 0.492 4.812 4.320 -0.000 0.000 0.225 128 A C 2.087 179.427 177.584 -0.407 0.000 1.243 128 A CA 0.556 52.319 52.037 -0.456 0.000 0.875 128 A CB -0.709 17.808 19.000 -0.804 0.000 0.929 128 A HN 0.137 nan 8.150 nan 0.000 0.502 129 A N 0.282 122.986 122.820 -0.193 0.000 1.902 129 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 129 A C 2.385 179.798 177.584 -0.285 0.000 1.181 129 A CA 1.840 53.783 52.037 -0.155 0.000 0.623 129 A CB -0.756 18.282 19.000 0.062 0.000 0.818 129 A HN 1.020 nan 8.150 nan 0.000 0.443 130 A N -0.312 122.373 122.820 -0.225 0.000 1.969 130 A HA 0.048 4.368 4.320 -0.000 0.000 0.218 130 A C 2.066 179.526 177.584 -0.207 0.000 1.169 130 A CA 1.278 53.139 52.037 -0.293 0.000 0.635 130 A CB -0.555 18.387 19.000 -0.097 0.000 0.810 130 A HN 0.476 nan 8.150 nan 0.000 0.445 131 L N -0.567 120.532 121.223 -0.207 0.000 2.201 131 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 131 L C 2.326 179.197 176.870 0.002 0.000 1.105 131 L CA 0.636 55.396 54.840 -0.133 0.000 0.775 131 L CB -0.504 41.377 42.059 -0.296 0.000 0.913 131 L HN 0.238 nan 8.230 nan 0.000 0.440 132 V N -0.049 119.806 119.914 -0.098 0.000 2.346 132 V HA -0.206 3.914 4.120 -0.000 0.000 0.244 132 V C 2.295 178.460 176.094 0.117 0.000 1.037 132 V CA 1.345 63.688 62.300 0.072 0.000 1.029 132 V CB -0.217 31.612 31.823 0.009 0.000 0.663 132 V HN 0.314 nan 8.190 nan 0.000 0.454 133 L N 0.620 121.811 121.223 -0.054 0.000 2.141 133 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 133 L C 2.643 179.507 176.870 -0.011 0.000 1.094 133 L CA 1.568 56.362 54.840 -0.077 0.000 0.763 133 L CB -0.646 41.150 42.059 -0.437 0.000 0.908 133 L HN 0.415 nan 8.230 nan 0.000 0.437 134 R N 0.603 121.092 120.500 -0.017 0.000 2.316 134 R HA -0.115 4.225 4.340 -0.000 0.000 0.202 134 R C 1.618 177.979 176.300 0.101 0.000 1.029 134 R CA 0.826 56.936 56.100 0.017 0.000 1.018 134 R CB -0.306 30.003 30.300 0.015 0.000 0.888 134 R HN 0.269 nan 8.270 nan 0.000 0.471 135 K N 0.703 121.230 120.400 0.212 0.000 2.439 135 K HA -0.003 4.317 4.320 -0.000 0.000 0.197 135 K C 0.973 177.801 176.600 0.380 0.000 1.041 135 K CA 1.249 57.716 56.287 0.300 0.000 0.970 135 K CB 0.385 33.065 32.500 0.302 0.000 0.773 135 K HN 0.430 nan 8.250 nan 0.000 0.479 136 S N -2.066 113.756 115.700 0.202 0.000 2.648 136 S HA 0.052 4.522 4.470 -0.000 0.000 0.270 136 S C 0.024 174.549 174.600 -0.124 0.000 1.034 136 S CA -0.760 57.418 58.200 -0.037 0.000 1.376 136 S CB -0.194 62.783 63.200 -0.371 0.000 1.227 136 S HN 0.204 nan 8.310 nan 0.000 0.676 137 C N 5.148 124.389 119.300 -0.098 0.000 2.415 137 C HA 0.680 5.140 4.460 -0.000 0.000 0.369 137 C C -0.971 174.000 174.990 -0.031 0.000 1.279 137 C CA -1.551 57.410 59.018 -0.095 0.000 1.886 137 C CB 0.974 28.638 27.740 -0.127 0.000 2.468 137 C HN 0.473 nan 8.230 nan 0.000 0.553 138 P HA 0.103 nan 4.420 nan 0.000 0.236 138 P C 0.436 177.764 177.300 0.047 0.000 1.177 138 P CA 0.568 63.678 63.100 0.016 0.000 0.773 138 P CB -0.019 31.686 31.700 0.010 0.000 0.878 139 A N 0.816 123.679 122.820 0.071 0.000 2.366 139 A HA 0.172 4.492 4.320 -0.000 0.000 0.249 139 A C 0.088 177.760 177.584 0.148 0.000 1.084 139 A CA -0.164 51.957 52.037 0.140 0.000 0.794 139 A CB -0.280 18.870 19.000 0.250 0.000 1.034 139 A HN -0.029 nan 8.150 nan 0.000 0.491 140 D N 0.914 121.430 120.400 0.192 0.000 2.339 140 D HA 0.321 4.961 4.640 -0.000 0.000 0.241 140 D C 0.387 176.878 176.300 0.319 0.000 1.183 140 D CA 0.056 54.175 54.000 0.199 0.000 0.859 140 D CB 0.333 41.231 40.800 0.164 0.000 1.067 140 D HN 0.365 nan 8.370 nan 0.000 0.484 141 L N 3.297 124.662 121.223 0.235 0.000 2.628 141 L HA 0.113 4.453 4.340 -0.000 0.000 0.229 141 L C 1.309 178.344 176.870 0.275 0.000 1.137 141 L CA -0.386 54.592 54.840 0.230 0.000 0.909 141 L CB -0.295 41.735 42.059 -0.048 0.000 1.137 141 L HN 0.465 nan 8.230 nan 0.000 0.470 142 H N 3.394 122.571 119.070 0.179 0.000 2.972 142 H HA 0.004 4.560 4.556 -0.000 0.000 0.343 142 H C -1.458 173.976 175.328 0.177 0.000 1.054 142 H CA -0.808 55.326 56.048 0.144 0.000 1.412 142 H CB 1.595 31.421 29.762 0.106 0.000 1.385 142 H HN -0.061 nan 8.280 nan 0.000 0.600 143 P HA -0.125 nan 4.420 nan 0.000 0.219 143 P C 1.098 178.511 177.300 0.189 0.000 1.146 143 P CA 1.212 64.344 63.100 0.054 0.000 0.808 143 P CB 0.111 31.766 31.700 -0.075 0.000 0.779 144 R N -0.399 120.346 120.500 0.410 0.000 2.241 144 R HA -0.068 4.272 4.340 -0.000 0.000 0.224 144 R C 1.823 178.237 176.300 0.189 0.000 1.101 144 R CA 0.903 57.169 56.100 0.277 0.000 0.995 144 R CB -0.069 30.374 30.300 0.237 0.000 0.870 144 R HN 0.275 nan 8.270 nan 0.000 0.463 145 E N -1.281 119.062 120.200 0.238 0.000 2.399 145 E HA 0.073 4.423 4.350 -0.000 0.000 0.206 145 E C -0.338 176.370 176.600 0.180 0.000 0.812 145 E CA 0.145 56.648 56.400 0.171 0.000 1.138 145 E CB 0.382 30.185 29.700 0.171 0.000 1.140 145 E HN 0.106 nan 8.360 nan 0.000 0.536 146 F N 2.122 122.152 119.950 0.133 0.000 2.293 146 F HA 0.491 5.018 4.527 -0.000 0.000 0.370 146 F C 0.621 176.463 175.800 0.071 0.000 1.090 146 F CA -0.715 57.366 58.000 0.136 0.000 1.133 146 F CB 0.825 39.975 39.000 0.250 0.000 1.360 146 F HN -0.137 nan 8.300 nan 0.000 0.489 147 G N 3.553 112.482 108.800 0.216 0.000 2.572 147 G HA2 0.374 4.334 3.960 -0.000 0.000 0.261 147 G HA3 0.374 4.334 3.960 -0.000 0.000 0.261 147 G C -0.634 174.352 174.900 0.144 0.000 1.197 147 G CA -0.606 44.576 45.100 0.137 0.000 0.870 147 G HN 0.410 nan 8.290 nan 0.000 0.548 148 V N 1.710 121.650 119.914 0.044 0.000 2.655 148 V HA 0.066 4.186 4.120 -0.000 0.000 0.300 148 V C 0.991 177.119 176.094 0.057 0.000 1.044 148 V CA 0.494 62.786 62.300 -0.014 0.000 1.095 148 V CB 0.897 32.686 31.823 -0.057 0.000 0.952 148 V HN 1.004 nan 8.190 nan 0.000 0.485 149 N N 2.895 121.660 118.700 0.109 0.000 2.780 149 N HA -0.157 4.583 4.740 -0.000 0.000 0.247 149 N C -0.390 175.271 175.510 0.252 0.000 1.076 149 N CA 0.631 53.839 53.050 0.263 0.000 0.688 149 N CB -0.455 38.145 38.487 0.187 0.000 0.957 149 N HN 0.707 nan 8.380 nan 0.000 0.551 150 R N -0.259 120.426 120.500 0.309 0.000 2.795 150 R HA 0.903 5.243 4.340 -0.000 0.000 0.275 150 R C -0.716 175.778 176.300 0.323 0.000 0.981 150 R CA -0.360 55.829 56.100 0.147 0.000 0.917 150 R CB 1.916 32.159 30.300 -0.096 0.000 1.202 150 R HN 0.210 nan 8.270 nan 0.000 0.469 151 A N 2.558 125.446 122.820 0.114 0.000 2.488 151 A HA 0.728 5.048 4.320 -0.000 0.000 0.298 151 A C -0.693 176.976 177.584 0.141 0.000 1.044 151 A CA -0.785 51.382 52.037 0.216 0.000 0.693 151 A CB 1.293 20.259 19.000 -0.057 0.000 1.272 151 A HN 0.741 nan 8.150 nan 0.000 0.402 152 I N -1.087 119.632 120.570 0.249 0.000 3.074 152 I HA 0.820 4.990 4.170 -0.000 0.000 0.310 152 I C 0.116 176.338 176.117 0.174 0.000 1.153 152 I CA -0.865 60.542 61.300 0.178 0.000 0.993 152 I CB 2.301 40.390 38.000 0.148 0.000 1.237 152 I HN 0.593 nan 8.210 nan 0.000 0.443 153 T N 0.244 114.877 114.554 0.132 0.000 2.884 153 T HA 0.574 4.924 4.350 -0.000 0.000 0.298 153 T C -0.048 174.702 174.700 0.084 0.000 0.998 153 T CA -0.173 61.977 62.100 0.085 0.000 1.124 153 T CB 1.487 70.386 68.868 0.052 0.000 0.931 153 T HN 0.972 nan 8.240 nan 0.000 0.531 154 T N 0.333 114.919 114.554 0.053 0.000 2.663 154 T HA 0.573 4.923 4.350 -0.000 0.000 0.302 154 T C -1.596 173.092 174.700 -0.020 0.000 1.523 154 T CA -0.359 61.763 62.100 0.037 0.000 1.011 154 T CB 1.067 69.986 68.868 0.085 0.000 1.841 154 T HN 1.003 nan 8.240 nan 0.000 0.462 155 S N 0.641 116.313 115.700 -0.047 0.000 2.569 155 S HA 0.862 5.332 4.470 -0.000 0.000 0.280 155 S C -2.018 172.484 174.600 -0.163 0.000 1.111 155 S CA -0.644 57.494 58.200 -0.104 0.000 0.887 155 S CB 1.335 64.478 63.200 -0.096 0.000 1.095 155 S HN 0.730 nan 8.310 nan 0.000 0.476 156 L N 3.027 124.106 121.223 -0.239 0.000 2.565 156 L HA 0.575 4.915 4.340 -0.000 0.000 0.261 156 L C 0.150 176.701 176.870 -0.532 0.000 0.932 156 L CA 0.379 54.972 54.840 -0.412 0.000 0.878 156 L CB 1.455 43.321 42.059 -0.320 0.000 1.333 156 L HN 1.492 nan 8.230 nan 0.000 0.409 157 A N 3.906 126.108 122.820 -1.029 0.000 2.832 157 A HA -0.238 4.082 4.320 -0.000 0.000 0.280 157 A C 0.862 178.297 177.584 -0.248 0.000 1.464 157 A CA 1.301 52.724 52.037 -1.025 0.000 0.804 157 A CB -1.881 16.718 19.000 -0.669 0.000 1.020 157 A HN 1.156 nan 8.150 nan 0.000 0.563 158 N N -2.933 115.622 118.700 -0.242 0.000 2.800 158 N HA -0.227 4.513 4.740 -0.000 0.000 0.250 158 N C 0.068 175.511 175.510 -0.112 0.000 1.078 158 N CA 2.043 55.029 53.050 -0.106 0.000 0.804 158 N CB -2.032 36.446 38.487 -0.015 0.000 1.135 158 N HN 1.767 nan 8.380 nan 0.000 0.565 159 I N -4.078 116.398 120.570 -0.156 0.000 2.892 159 I HA 0.686 4.856 4.170 -0.000 0.000 0.306 159 I C -2.686 173.295 176.117 -0.227 0.000 1.078 159 I CA -2.524 58.639 61.300 -0.229 0.000 1.032 159 I CB 2.400 40.204 38.000 -0.327 0.000 1.229 159 I HN -0.352 nan 8.210 nan 0.000 0.435 160 P HA 0.177 nan 4.420 nan 0.000 0.271 160 P C -0.605 176.587 177.300 -0.180 0.000 1.233 160 P CA -0.048 62.937 63.100 -0.192 0.000 0.764 160 P CB 0.794 32.377 31.700 -0.194 0.000 0.825 161 V N 1.914 121.769 119.914 -0.099 0.000 3.102 161 V HA 0.562 4.682 4.120 -0.000 0.000 0.312 161 V C -0.742 175.362 176.094 0.015 0.000 1.135 161 V CA -1.286 60.988 62.300 -0.044 0.000 1.022 161 V CB 1.879 33.684 31.823 -0.029 0.000 1.056 161 V HN 0.165 nan 8.190 nan 0.000 0.436 162 L N 2.653 123.911 121.223 0.057 0.000 2.312 162 L HA 0.622 4.962 4.340 -0.000 0.000 0.281 162 L C -0.596 176.386 176.870 0.186 0.000 1.070 162 L CA -0.450 54.459 54.840 0.116 0.000 0.805 162 L CB 1.413 43.538 42.059 0.111 0.000 1.174 162 L HN 0.623 nan 8.230 nan 0.000 0.434 163 L N 3.437 124.817 121.223 0.261 0.000 2.356 163 L HA 0.562 4.902 4.340 -0.000 0.000 0.277 163 L C -1.580 175.631 176.870 0.569 0.000 0.996 163 L CA -0.068 54.987 54.840 0.358 0.000 0.822 163 L CB 1.682 43.908 42.059 0.278 0.000 1.256 163 L HN 0.565 nan 8.230 nan 0.000 0.413 164 W N 6.655 128.149 121.300 0.322 0.000 2.554 164 W HA 0.487 5.147 4.660 -0.000 0.000 0.324 164 W C -0.837 175.773 176.519 0.152 0.000 1.018 164 W CA -1.207 56.298 57.345 0.267 0.000 1.243 164 W CB 1.059 30.617 29.460 0.164 0.000 1.345 164 W HN 0.618 nan 8.180 nan 0.000 0.441 165 R N 3.673 124.327 120.500 0.257 0.000 2.242 165 R HA 0.179 4.519 4.340 -0.000 0.000 0.334 165 R C 1.119 177.212 176.300 -0.346 0.000 1.071 165 R CA 0.973 56.742 56.100 -0.552 0.000 0.922 165 R CB 0.760 30.517 30.300 -0.904 0.000 1.023 165 R HN 0.621 nan 8.270 nan 0.000 0.458 166 T N 0.024 114.229 114.554 -0.583 0.000 3.014 166 T HA 0.285 4.635 4.350 -0.000 0.000 0.250 166 T C 0.751 175.242 174.700 -0.348 0.000 1.060 166 T CA 0.245 62.011 62.100 -0.557 0.000 1.040 166 T CB 0.741 69.135 68.868 -0.791 0.000 0.971 166 T HN 0.540 nan 8.240 nan 0.000 0.497 167 G N -0.181 108.392 108.800 -0.378 0.000 2.687 167 G HA2 0.439 4.399 3.960 -0.000 0.000 0.291 167 G HA3 0.439 4.399 3.960 -0.000 0.000 0.291 167 G C 0.041 174.767 174.900 -0.291 0.000 1.420 167 G CA -0.198 44.744 45.100 -0.263 0.000 0.796 167 G HN -0.001 nan 8.290 nan 0.000 0.485 168 E N -1.179 118.911 120.200 -0.184 0.000 2.136 168 E HA -0.238 4.112 4.350 -0.000 0.000 0.202 168 E C 0.806 177.312 176.600 -0.157 0.000 1.019 168 E CA 1.773 58.086 56.400 -0.146 0.000 0.819 168 E CB 0.168 29.816 29.700 -0.087 0.000 0.739 168 E HN 0.230 nan 8.360 nan 0.000 0.458 169 Q N 0.084 119.794 119.800 -0.150 0.000 2.458 169 Q HA 0.189 4.529 4.340 -0.000 0.000 0.332 169 Q C -1.815 174.144 176.000 -0.069 0.000 0.825 169 Q CA -0.210 55.558 55.803 -0.059 0.000 1.076 169 Q CB 1.320 30.082 28.738 0.041 0.000 1.394 169 Q HN 0.046 nan 8.270 nan 0.000 0.393 170 S N -0.569 114.957 115.700 -0.290 0.000 2.503 170 S HA 0.830 5.300 4.470 -0.000 0.000 0.301 170 S C -0.974 173.364 174.600 -0.437 0.000 1.087 170 S CA -0.676 57.400 58.200 -0.207 0.000 1.042 170 S CB 1.252 64.336 63.200 -0.192 0.000 1.043 170 S HN 0.301 nan 8.310 nan 0.000 0.489 171 W N 0.768 121.980 121.300 -0.147 0.000 3.022 171 W HA 0.572 5.232 4.660 -0.000 0.000 0.335 171 W C -0.104 176.346 176.519 -0.115 0.000 1.133 171 W CA -0.825 56.441 57.345 -0.133 0.000 1.219 171 W CB 1.528 30.925 29.460 -0.105 0.000 1.409 171 W HN 0.395 nan 8.180 nan 0.000 0.507 172 R N 2.332 122.913 120.500 0.135 0.000 2.514 172 R HA 0.736 5.076 4.340 -0.000 0.000 0.301 172 R C -0.972 175.471 176.300 0.239 0.000 0.962 172 R CA -1.027 55.156 56.100 0.137 0.000 0.882 172 R CB 1.817 32.161 30.300 0.073 0.000 1.143 172 R HN 0.432 nan 8.270 nan 0.000 0.452 173 I N 3.704 124.376 120.570 0.170 0.000 2.406 173 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 173 I C -0.967 175.226 176.117 0.126 0.000 0.999 173 I CA -0.827 60.559 61.300 0.142 0.000 1.124 173 I CB 1.644 39.698 38.000 0.090 0.000 1.289 173 I HN 0.261 nan 8.210 nan 0.000 0.441 174 L N 8.689 129.986 121.223 0.123 0.000 2.417 174 L HA 0.487 4.827 4.340 -0.000 0.000 0.259 174 L C -2.427 174.479 176.870 0.061 0.000 1.023 174 L CA -1.280 53.621 54.840 0.103 0.000 0.901 174 L CB 0.903 43.038 42.059 0.128 0.000 1.227 174 L HN 0.309 nan 8.230 nan 0.000 0.454 175 P HA 0.363 nan 4.420 nan 0.000 0.281 175 P C -0.362 176.983 177.300 0.075 0.000 1.264 175 P CA -0.845 62.269 63.100 0.023 0.000 0.824 175 P CB 0.978 32.714 31.700 0.060 0.000 1.092 176 R N 0.389 120.934 120.500 0.075 0.000 2.698 176 R HA 0.183 4.523 4.340 -0.000 0.000 0.266 176 R C 1.699 178.161 176.300 0.270 0.000 1.026 176 R CA 0.249 56.460 56.100 0.184 0.000 1.102 176 R CB -0.102 30.349 30.300 0.251 0.000 0.978 176 R HN 0.515 nan 8.270 nan 0.000 0.436 177 A N 1.612 124.537 122.820 0.176 0.000 1.902 177 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 177 A C 2.067 179.719 177.584 0.114 0.000 1.181 177 A CA 1.984 54.097 52.037 0.126 0.000 0.623 177 A CB -0.727 18.323 19.000 0.082 0.000 0.818 177 A HN 0.840 nan 8.150 nan 0.000 0.443 178 S N -1.171 114.569 115.700 0.067 0.000 2.469 178 S HA -0.066 4.404 4.470 -0.000 0.000 0.238 178 S C 1.139 175.652 174.600 -0.144 0.000 0.998 178 S CA 1.075 59.228 58.200 -0.078 0.000 0.957 178 S CB -0.717 62.362 63.200 -0.203 0.000 0.764 178 S HN 0.399 nan 8.310 nan 0.000 0.514 179 F N 1.890 121.859 119.950 0.032 0.000 2.692 179 F HA 0.274 4.801 4.527 -0.000 0.000 0.303 179 F C 2.222 178.072 175.800 0.083 0.000 1.114 179 F CA -0.002 58.029 58.000 0.050 0.000 1.361 179 F CB -0.430 38.587 39.000 0.027 0.000 1.063 179 F HN 0.146 nan 8.300 nan 0.000 0.550 180 T N -0.515 114.157 114.554 0.197 0.000 2.737 180 T HA -0.224 4.126 4.350 -0.000 0.000 0.265 180 T C 1.948 176.683 174.700 0.059 0.000 1.038 180 T CA 1.639 63.815 62.100 0.128 0.000 1.144 180 T CB -0.146 68.779 68.868 0.095 0.000 0.866 180 T HN 0.383 nan 8.240 nan 0.000 0.434 181 E N 0.380 120.595 120.200 0.025 0.000 2.051 181 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 181 E C 2.135 178.605 176.600 -0.217 0.000 0.991 181 E CA 1.065 57.358 56.400 -0.178 0.000 0.799 181 E CB -0.217 29.442 29.700 -0.069 0.000 0.748 181 E HN 0.598 nan 8.360 nan 0.000 0.449 182 H N -0.112 118.949 119.070 -0.014 0.000 2.289 182 H HA -0.146 4.410 4.556 -0.000 0.000 0.294 182 H C 1.806 177.232 175.328 0.164 0.000 1.095 182 H CA 2.313 58.436 56.048 0.125 0.000 1.256 182 H CB -0.128 29.746 29.762 0.187 0.000 1.359 182 H HN 0.235 nan 8.280 nan 0.000 0.487 183 T N 0.565 115.213 114.554 0.157 0.000 2.777 183 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 183 T C 2.386 177.154 174.700 0.114 0.000 1.040 183 T CA 1.138 63.314 62.100 0.127 0.000 1.141 183 T CB -0.400 68.556 68.868 0.145 0.000 0.868 183 T HN 0.132 nan 8.240 nan 0.000 0.444 184 V N 1.299 121.231 119.914 0.031 0.000 2.295 184 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 184 V C 2.498 178.634 176.094 0.070 0.000 1.049 184 V CA 1.636 63.941 62.300 0.009 0.000 1.024 184 V CB -0.666 31.100 31.823 -0.096 0.000 0.648 184 V HN 0.506 nan 8.190 nan 0.000 0.447 185 H N -1.839 117.240 119.070 0.016 0.000 2.319 185 H HA -0.238 4.318 4.556 -0.000 0.000 0.299 185 H C 1.902 177.209 175.328 -0.035 0.000 1.092 185 H CA 1.853 57.891 56.048 -0.017 0.000 1.302 185 H CB -0.646 29.108 29.762 -0.014 0.000 1.373 185 H HN 0.634 nan 8.280 nan 0.000 0.497 186 W N 1.348 122.616 121.300 -0.053 0.000 2.335 186 W HA -0.204 4.456 4.660 -0.000 0.000 0.311 186 W C 2.256 178.749 176.519 -0.042 0.000 1.213 186 W CA 1.533 58.819 57.345 -0.098 0.000 1.274 186 W CB -0.583 28.763 29.460 -0.190 0.000 1.148 186 W HN 0.081 nan 8.180 nan 0.000 0.498 187 L N -0.000 121.357 121.223 0.225 0.000 2.017 187 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 187 L C 2.446 179.263 176.870 -0.088 0.000 1.073 187 L CA 1.574 56.470 54.840 0.092 0.000 0.745 187 L CB -0.868 41.301 42.059 0.183 0.000 0.894 187 L HN 0.033 nan 8.230 nan 0.000 0.432 188 I N -0.156 120.391 120.570 -0.040 0.000 2.226 188 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 188 I C 2.183 178.219 176.117 -0.135 0.000 1.100 188 I CA 1.651 62.918 61.300 -0.055 0.000 1.374 188 I CB -0.356 37.642 38.000 -0.002 0.000 1.057 188 I HN 0.322 nan 8.210 nan 0.000 0.413 189 D N 1.014 121.291 120.400 -0.205 0.000 2.123 189 D HA -0.199 4.441 4.640 -0.000 0.000 0.196 189 D C 2.147 178.225 176.300 -0.370 0.000 0.992 189 D CA 1.510 55.342 54.000 -0.281 0.000 0.833 189 D CB 0.087 40.690 40.800 -0.328 0.000 0.954 189 D HN 0.315 nan 8.370 nan 0.000 0.455 190 A N -0.401 122.088 122.820 -0.551 0.000 2.015 190 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 190 A C 2.179 179.662 177.584 -0.168 0.000 1.163 190 A CA 0.998 52.724 52.037 -0.519 0.000 0.646 190 A CB -0.511 17.936 19.000 -0.922 0.000 0.806 190 A HN 0.316 nan 8.150 nan 0.000 0.448 191 M N 0.277 119.828 119.600 -0.082 0.000 2.349 191 M HA -0.105 4.375 4.480 -0.000 0.000 0.266 191 M C 2.363 178.688 176.300 0.041 0.000 1.076 191 M CA 1.386 56.752 55.300 0.110 0.000 1.126 191 M CB -0.239 32.392 32.600 0.051 0.000 1.392 191 M HN 0.592 nan 8.290 nan 0.000 0.440 192 S N 0.388 116.024 115.700 -0.106 0.000 2.383 192 S HA -0.238 4.232 4.470 -0.000 0.000 0.229 192 S C 1.713 176.186 174.600 -0.211 0.000 1.030 192 S CA 1.610 59.734 58.200 -0.127 0.000 1.002 192 S CB -0.689 62.432 63.200 -0.133 0.000 0.829 192 S HN 0.601 nan 8.310 nan 0.000 0.467 193 E N 0.967 120.924 120.200 -0.406 0.000 2.114 193 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 193 E C 1.391 177.679 176.600 -0.520 0.000 1.008 193 E CA 1.656 57.710 56.400 -0.577 0.000 0.810 193 E CB -0.357 28.762 29.700 -0.968 0.000 0.739 193 E HN 0.751 nan 8.360 nan 0.000 0.456 194 F N 0.596 120.510 119.950 -0.059 0.000 2.502 194 F HA -0.047 4.480 4.527 -0.000 0.000 0.298 194 F C 2.671 178.449 175.800 -0.037 0.000 1.111 194 F CA 0.772 58.745 58.000 -0.044 0.000 1.445 194 F CB -0.043 38.931 39.000 -0.043 0.000 1.081 194 F HN 0.079 nan 8.300 nan 0.000 0.558 195 S N 0.038 115.769 115.700 0.051 0.000 2.461 195 S HA 0.211 4.681 4.470 -0.000 0.000 0.228 195 S C 1.233 175.827 174.600 -0.010 0.000 1.005 195 S CA 0.084 58.296 58.200 0.020 0.000 0.942 195 S CB -0.617 62.585 63.200 0.003 0.000 0.776 195 S HN 0.156 nan 8.310 nan 0.000 0.514 196 A N 1.817 124.609 122.820 -0.046 0.000 2.366 196 A HA 0.731 5.051 4.320 -0.000 0.000 0.249 196 A C 0.705 178.270 177.584 -0.032 0.000 1.084 196 A CA -0.165 51.841 52.037 -0.052 0.000 0.794 196 A CB -0.320 18.628 19.000 -0.087 0.000 1.034 196 A HN 0.824 nan 8.150 nan 0.000 0.491 197 A N 0.669 123.472 122.820 -0.027 0.000 2.466 197 A HA 0.367 4.687 4.320 -0.000 0.000 0.238 197 A C 0.417 177.988 177.584 -0.021 0.000 1.074 197 A CA -0.041 51.986 52.037 -0.016 0.000 0.774 197 A CB -0.127 18.864 19.000 -0.015 0.000 1.015 197 A HN 0.839 nan 8.150 nan 0.000 0.498 198 E N 0.153 120.349 120.200 -0.007 0.000 2.390 198 E HA 0.278 4.628 4.350 -0.000 0.000 0.261 198 E C -0.427 176.165 176.600 -0.014 0.000 1.076 198 E CA -0.472 55.924 56.400 -0.007 0.000 0.905 198 E CB 0.819 30.526 29.700 0.012 0.000 0.984 198 E HN 0.424 nan 8.360 nan 0.000 0.427 199 V N 2.063 121.965 119.914 -0.019 0.000 2.557 199 V HA 0.254 4.374 4.120 -0.000 0.000 0.301 199 V C 0.406 176.494 176.094 -0.010 0.000 1.026 199 V CA 0.869 63.157 62.300 -0.019 0.000 1.137 199 V CB 0.023 31.834 31.823 -0.021 0.000 0.917 199 V HN 0.809 nan 8.190 nan 0.000 0.484 200 A N 0.000 122.814 122.820 -0.011 0.000 2.254 200 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 200 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 200 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 200 A HN 0.000 nan 8.150 nan 0.000 0.486