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 3fmv_1_D DATA FIRST_RESID 6 DATA SEQUENCE KLAVAVVCSS NXNRSXEAHN FLAKKGFNVR SYGTGERVKL PGXAFDKPNV DATA SEQUENCE YEFGTKYEDI YRDLESKDKE FYTQNGLLHX LDRNRRIKKC PERFQDTKEQ DATA SEQUENCE FDIIVTVEER VYDLVVXHXE SXESVDNRPV HVLNVDVVDN AEDALXGAFV DATA SEQUENCE ITDXINXXAK STDLDNDIDE LIQEFEERRK RVILHSVLFY 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 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.660 176.600 0.100 0.000 0.988 6 K CA 0.000 56.332 56.287 0.075 0.000 0.838 6 K CB 0.000 32.531 32.500 0.052 0.000 1.064 7 L N -1.224 120.080 121.223 0.134 0.000 2.611 7 L HA 0.781 5.121 4.340 -0.000 0.000 0.260 7 L C -1.022 175.956 176.870 0.180 0.000 0.924 7 L CA -1.105 53.823 54.840 0.146 0.000 0.901 7 L CB 1.744 43.886 42.059 0.139 0.000 1.369 7 L HN 0.131 nan 8.230 nan 0.000 0.415 8 A N 3.052 125.998 122.820 0.210 0.000 2.396 8 A HA 0.696 5.016 4.320 -0.000 0.000 0.279 8 A C -0.196 177.612 177.584 0.375 0.000 1.165 8 A CA -0.235 52.006 52.037 0.341 0.000 0.824 8 A CB 0.523 19.724 19.000 0.336 0.000 1.100 8 A HN 0.569 nan 8.150 nan 0.000 0.516 9 V N 1.432 121.474 119.914 0.212 0.000 2.769 9 V HA 0.868 4.988 4.120 -0.000 0.000 0.312 9 V C 0.208 176.031 176.094 -0.452 0.000 1.061 9 V CA -0.026 62.224 62.300 -0.084 0.000 0.931 9 V CB 1.831 33.559 31.823 -0.157 0.000 1.010 9 V HN 1.374 nan 8.190 nan 0.000 0.433 10 A N 3.060 125.506 122.820 -0.624 0.000 2.517 10 A HA 0.849 5.169 4.320 -0.000 0.000 0.297 10 A C -1.319 176.030 177.584 -0.392 0.000 1.050 10 A CA -0.463 51.124 52.037 -0.749 0.000 0.694 10 A CB 1.793 19.865 19.000 -1.547 0.000 1.277 10 A HN 0.650 nan 8.150 nan 0.000 0.400 11 V N 0.966 120.713 119.914 -0.279 0.000 2.850 11 V HA 0.806 4.925 4.120 -0.000 0.000 0.315 11 V C -0.339 175.705 176.094 -0.083 0.000 1.064 11 V CA -0.572 61.631 62.300 -0.162 0.000 0.979 11 V CB 1.744 33.493 31.823 -0.123 0.000 1.039 11 V HN 0.852 nan 8.190 nan 0.000 0.452 12 V N 1.724 121.605 119.914 -0.055 0.000 2.817 12 V HA 0.519 4.639 4.120 -0.000 0.000 0.303 12 V C -0.150 175.956 176.094 0.021 0.000 1.151 12 V CA -0.510 61.792 62.300 0.004 0.000 0.929 12 V CB 1.534 33.309 31.823 -0.079 0.000 1.030 12 V HN 1.257 nan 8.190 nan 0.000 0.427 13 C N 1.835 121.181 119.300 0.077 0.000 3.363 13 C HA 0.767 5.227 4.460 -0.000 0.000 0.364 13 C C 2.021 177.084 174.990 0.121 0.000 2.827 13 C CA 0.430 59.495 59.018 0.079 0.000 1.656 13 C CB 1.207 28.989 27.740 0.069 0.000 3.126 13 C HN 0.808 nan 8.230 nan 0.000 0.506 14 S N 0.167 115.938 115.700 0.118 0.000 2.336 14 S HA -0.001 4.469 4.470 -0.000 0.000 0.216 14 S C 1.555 176.284 174.600 0.216 0.000 1.032 14 S CA 1.848 60.136 58.200 0.147 0.000 0.973 14 S CB -0.529 62.736 63.200 0.107 0.000 0.888 14 S HN 0.840 nan 8.310 nan 0.000 0.455 15 S N 1.499 117.288 115.700 0.149 0.000 2.575 15 S HA 0.297 4.767 4.470 -0.000 0.000 0.237 15 S C 0.213 174.877 174.600 0.105 0.000 0.975 15 S CA -0.382 57.864 58.200 0.077 0.000 0.960 15 S CB -0.731 62.453 63.200 -0.026 0.000 0.822 15 S HN 0.701 nan 8.310 nan 0.000 0.472 19 R N 1.397 121.908 120.500 0.018 0.000 2.223 19 R HA -0.127 4.213 4.340 -0.000 0.000 0.229 19 R C 1.190 177.500 176.300 0.016 0.000 1.105 19 R CA 2.009 58.118 56.100 0.015 0.000 0.880 19 R CB -1.158 29.154 30.300 0.019 0.000 0.853 19 R HN 0.287 nan 8.270 nan 0.000 0.429 23 A N 1.289 124.142 122.820 0.054 0.000 1.865 23 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 23 A C 2.094 179.754 177.584 0.126 0.000 1.191 23 A CA 2.039 54.101 52.037 0.042 0.000 0.623 23 A CB -1.178 17.808 19.000 -0.023 0.000 0.826 23 A HN 0.501 nan 8.150 nan 0.000 0.444 24 H N 0.603 119.666 119.070 -0.011 0.000 2.362 24 H HA -0.204 4.352 4.556 -0.000 0.000 0.294 24 H C 1.900 177.237 175.328 0.014 0.000 1.113 24 H CA 2.037 58.073 56.048 -0.020 0.000 1.253 24 H CB -0.677 29.056 29.762 -0.048 0.000 1.363 24 H HN 0.720 nan 8.280 nan 0.000 0.494 25 N N -1.151 117.660 118.700 0.186 0.000 2.006 25 N HA -0.186 4.554 4.740 -0.000 0.000 0.196 25 N C 1.879 177.452 175.510 0.104 0.000 1.070 25 N CA 1.343 54.441 53.050 0.080 0.000 0.859 25 N CB -0.206 38.296 38.487 0.024 0.000 1.060 25 N HN 0.106 nan 8.380 nan 0.000 0.424 26 F N 1.422 121.345 119.950 -0.045 0.000 2.063 26 F HA -0.288 4.239 4.527 -0.001 0.000 0.297 26 F C 2.362 178.177 175.800 0.024 0.000 1.099 26 F CA 1.371 59.332 58.000 -0.064 0.000 1.220 26 F CB -0.808 38.099 39.000 -0.155 0.000 0.972 26 F HN 0.173 nan 8.300 nan 0.000 0.487 27 L N -0.650 120.727 121.223 0.256 0.000 1.978 27 L HA -0.335 4.005 4.340 -0.000 0.000 0.218 27 L C 2.760 179.801 176.870 0.286 0.000 1.075 27 L CA 1.534 56.526 54.840 0.253 0.000 0.767 27 L CB -1.318 40.785 42.059 0.074 0.000 0.890 27 L HN 0.208 nan 8.230 nan 0.000 0.434 28 A N 0.009 122.949 122.820 0.199 0.000 1.884 28 A HA -0.282 4.037 4.320 -0.000 0.000 0.219 28 A C 2.246 179.878 177.584 0.080 0.000 1.197 28 A CA 2.191 54.321 52.037 0.156 0.000 0.637 28 A CB -0.599 18.507 19.000 0.178 0.000 0.827 28 A HN 0.390 nan 8.150 nan 0.000 0.450 29 K N -1.115 119.300 120.400 0.025 0.000 2.519 29 K HA -0.084 4.236 4.320 -0.000 0.000 0.196 29 K C 0.867 177.449 176.600 -0.031 0.000 1.041 29 K CA 1.128 57.386 56.287 -0.048 0.000 0.954 29 K CB -0.019 32.383 32.500 -0.162 0.000 0.774 29 K HN 0.152 nan 8.250 nan 0.000 0.480 30 K N -0.456 119.965 120.400 0.036 0.000 2.437 30 K HA 0.095 4.415 4.320 -0.000 0.000 0.205 30 K C 0.537 176.996 176.600 -0.236 0.000 1.026 30 K CA 0.254 56.524 56.287 -0.029 0.000 1.153 30 K CB 0.590 33.187 32.500 0.162 0.000 0.863 30 K HN 0.234 nan 8.250 nan 0.000 0.502 31 G N 0.122 108.848 108.800 -0.123 0.000 2.184 31 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.264 31 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.264 31 G C 0.014 174.840 174.900 -0.123 0.000 0.975 31 G CA 0.032 45.044 45.100 -0.147 0.000 0.642 31 G HN 0.246 nan 8.290 nan 0.000 0.536 32 F N 1.434 121.388 119.950 0.007 0.000 2.529 32 F HA 0.220 4.747 4.527 -0.001 0.000 0.365 32 F C 1.210 177.011 175.800 0.003 0.000 1.102 32 F CA -0.379 57.623 58.000 0.004 0.000 1.271 32 F CB 0.520 39.516 39.000 -0.007 0.000 1.120 32 F HN 0.141 nan 8.300 nan 0.000 0.579 33 N N 3.411 122.263 118.700 0.254 0.000 2.549 33 N HA 0.181 4.921 4.740 -0.000 0.000 0.267 33 N C -1.130 174.439 175.510 0.098 0.000 1.182 33 N CA -0.187 52.956 53.050 0.155 0.000 1.019 33 N CB 0.340 38.922 38.487 0.159 0.000 1.380 33 N HN 0.433 nan 8.380 nan 0.000 0.505 34 V N 3.764 123.672 119.914 -0.009 0.000 2.547 34 V HA 0.589 4.709 4.120 -0.000 0.000 0.299 34 V C -0.640 175.185 176.094 -0.449 0.000 1.040 34 V CA -0.612 61.549 62.300 -0.231 0.000 0.913 34 V CB 1.571 33.213 31.823 -0.302 0.000 0.992 34 V HN 0.564 nan 8.190 nan 0.000 0.449 35 R N 3.223 123.449 120.500 -0.457 0.000 2.888 35 R HA 0.773 5.113 4.340 -0.000 0.000 0.266 35 R C -1.039 174.936 176.300 -0.541 0.000 1.020 35 R CA -0.397 55.451 56.100 -0.420 0.000 0.963 35 R CB 2.225 32.558 30.300 0.054 0.000 1.197 35 R HN 0.954 nan 8.270 nan 0.000 0.481 36 S N 0.066 115.416 115.700 -0.584 0.000 2.556 36 S HA 0.772 5.242 4.470 -0.000 0.000 0.271 36 S C -1.367 172.821 174.600 -0.687 0.000 1.135 36 S CA -0.653 57.314 58.200 -0.388 0.000 0.858 36 S CB 1.645 64.846 63.200 0.001 0.000 1.114 36 S HN 0.553 nan 8.310 nan 0.000 0.468 37 Y N 0.132 120.536 120.300 0.174 0.000 3.141 37 Y HA 0.865 5.415 4.550 -0.000 0.000 0.290 37 Y C 0.515 176.548 175.900 0.222 0.000 1.817 37 Y CA -0.545 57.688 58.100 0.221 0.000 1.067 37 Y CB 0.854 39.478 38.460 0.272 0.000 1.645 37 Y HN 1.159 nan 8.280 nan 0.000 0.470 38 G N -0.763 108.295 108.800 0.430 0.000 2.746 38 G HA2 0.458 4.418 3.960 -0.000 0.000 0.297 38 G HA3 0.458 4.418 3.960 -0.000 0.000 0.297 38 G C -0.302 174.725 174.900 0.210 0.000 1.426 38 G CA -0.202 45.123 45.100 0.375 0.000 0.989 38 G HN 0.728 nan 8.290 nan 0.000 0.520 39 T N -1.009 113.654 114.554 0.183 0.000 3.022 39 T HA 0.344 4.694 4.350 -0.000 0.000 0.250 39 T C 1.382 176.161 174.700 0.132 0.000 1.060 39 T CA 0.795 62.960 62.100 0.108 0.000 1.013 39 T CB 0.268 69.180 68.868 0.074 0.000 0.982 39 T HN 0.939 nan 8.240 nan 0.000 0.508 40 G N 1.045 109.982 108.800 0.228 0.000 2.699 40 G HA2 0.237 4.197 3.960 -0.000 0.000 0.246 40 G HA3 0.237 4.197 3.960 -0.000 0.000 0.246 40 G C 0.707 175.785 174.900 0.297 0.000 1.219 40 G CA -0.415 44.828 45.100 0.239 0.000 0.866 40 G HN 0.112 nan 8.290 nan 0.000 0.572 41 E N 0.407 120.743 120.200 0.226 0.000 2.047 41 E HA -0.033 4.316 4.350 -0.000 0.000 0.191 41 E C 1.246 178.062 176.600 0.360 0.000 0.987 41 E CA 1.084 57.613 56.400 0.215 0.000 0.799 41 E CB 0.085 29.866 29.700 0.136 0.000 0.752 41 E HN 0.511 nan 8.360 nan 0.000 0.449 42 R N -1.421 119.251 120.500 0.286 0.000 2.885 42 R HA 0.497 4.836 4.340 -0.000 0.000 0.260 42 R C -0.810 175.391 176.300 -0.165 0.000 1.107 42 R CA -0.807 55.374 56.100 0.135 0.000 0.978 42 R CB 1.346 31.688 30.300 0.070 0.000 1.227 42 R HN -0.214 nan 8.270 nan 0.000 0.473 43 V N 1.727 121.385 119.914 -0.426 0.000 2.546 43 V HA 0.324 4.444 4.120 -0.000 0.000 0.284 43 V C -0.487 175.555 176.094 -0.086 0.000 1.050 43 V CA -0.198 61.866 62.300 -0.394 0.000 0.981 43 V CB 0.878 32.425 31.823 -0.460 0.000 0.990 43 V HN 0.719 nan 8.190 nan 0.000 0.474 44 K N 4.387 124.768 120.400 -0.032 0.000 2.535 44 K HA 0.773 5.093 4.320 -0.000 0.000 0.250 44 K C -1.961 174.671 176.600 0.052 0.000 0.948 44 K CA -0.830 55.485 56.287 0.047 0.000 0.796 44 K CB 1.721 34.250 32.500 0.048 0.000 1.216 44 K HN 0.292 nan 8.250 nan 0.000 0.432 45 L N 3.341 124.617 121.223 0.088 0.000 2.330 45 L HA 0.622 4.962 4.340 -0.000 0.000 0.271 45 L C -2.078 174.867 176.870 0.125 0.000 1.013 45 L CA -2.034 52.856 54.840 0.083 0.000 0.816 45 L CB 1.014 43.103 42.059 0.051 0.000 1.287 45 L HN 0.698 nan 8.230 nan 0.000 0.435 46 P HA 0.302 nan 4.420 nan 0.000 0.278 46 P C -0.457 177.001 177.300 0.263 0.000 1.270 46 P CA -0.125 63.083 63.100 0.179 0.000 0.800 46 P CB 0.653 32.459 31.700 0.176 0.000 1.142 50 F N 0.399 120.358 119.950 0.015 0.000 2.373 50 F HA 0.048 4.575 4.527 -0.001 0.000 0.300 50 F C 0.940 176.758 175.800 0.030 0.000 1.080 50 F CA 1.567 59.583 58.000 0.027 0.000 1.417 50 F CB 0.019 39.031 39.000 0.020 0.000 1.070 50 F HN 0.435 nan 8.300 nan 0.000 0.546 51 D N -0.614 119.458 120.400 -0.547 0.000 2.673 51 D HA 0.169 4.809 4.640 -0.000 0.000 0.278 51 D C -0.480 175.678 176.300 -0.237 0.000 1.393 51 D CA -0.246 53.547 54.000 -0.346 0.000 0.805 51 D CB 0.031 40.541 40.800 -0.484 0.000 1.110 51 D HN 0.085 nan 8.370 nan 0.000 0.476 52 K N 2.371 122.671 120.400 -0.166 0.000 2.646 52 K HA 0.383 4.703 4.320 -0.000 0.000 0.210 52 K C -2.747 173.849 176.600 -0.007 0.000 1.020 52 K CA -1.475 54.755 56.287 -0.095 0.000 1.040 52 K CB 1.948 34.375 32.500 -0.121 0.000 1.253 52 K HN 0.046 nan 8.250 nan 0.000 0.532 53 P HA 0.431 nan 4.420 nan 0.000 0.304 53 P C -1.117 176.218 177.300 0.057 0.000 1.310 53 P CA -0.859 62.281 63.100 0.067 0.000 0.796 53 P CB 1.184 32.921 31.700 0.061 0.000 1.297 54 N N -0.798 117.961 118.700 0.098 0.000 2.524 54 N HA 0.382 5.122 4.740 -0.000 0.000 0.261 54 N C -0.970 174.639 175.510 0.165 0.000 0.998 54 N CA -0.479 52.629 53.050 0.096 0.000 0.915 54 N CB 1.223 39.845 38.487 0.224 0.000 1.187 54 N HN 0.051 nan 8.380 nan 0.000 0.507 55 V N 2.492 122.407 119.914 0.002 0.000 2.547 55 V HA 0.527 4.647 4.120 -0.000 0.000 0.299 55 V C -0.727 175.345 176.094 -0.037 0.000 1.040 55 V CA -0.531 61.809 62.300 0.067 0.000 0.913 55 V CB 0.480 32.307 31.823 0.007 0.000 0.992 55 V HN 0.480 nan 8.190 nan 0.000 0.449 56 Y N 0.334 120.579 120.300 -0.091 0.000 2.605 56 Y HA 0.450 5.000 4.550 -0.000 0.000 0.343 56 Y C 0.319 176.158 175.900 -0.103 0.000 1.036 56 Y CA -1.434 56.612 58.100 -0.090 0.000 1.065 56 Y CB 1.114 39.510 38.460 -0.105 0.000 1.288 56 Y HN 0.667 nan 8.280 nan 0.000 0.481 57 E N 0.488 120.758 120.200 0.117 0.000 2.392 57 E HA 0.006 4.356 4.350 -0.000 0.000 0.264 57 E C -0.096 176.543 176.600 0.065 0.000 1.024 57 E CA -0.001 56.453 56.400 0.089 0.000 0.903 57 E CB 0.384 30.133 29.700 0.082 0.000 0.963 57 E HN 0.640 nan 8.360 nan 0.000 0.432 58 F N 2.821 122.794 119.950 0.039 0.000 2.722 58 F HA 0.090 4.617 4.527 -0.000 0.000 0.298 58 F C 1.610 177.401 175.800 -0.015 0.000 1.175 58 F CA 1.192 59.202 58.000 0.016 0.000 1.462 58 F CB 0.264 39.284 39.000 0.033 0.000 1.111 58 F HN 0.606 nan 8.300 nan 0.000 0.592 59 G N -1.450 107.438 108.800 0.147 0.000 2.743 59 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.206 59 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.206 59 G C 0.618 175.516 174.900 -0.003 0.000 1.115 59 G CA 0.475 45.622 45.100 0.079 0.000 0.782 59 G HN 0.314 nan 8.290 nan 0.000 0.524 60 T N 0.592 115.138 114.554 -0.013 0.000 2.923 60 T HA 0.133 4.483 4.350 -0.000 0.000 0.309 60 T C 0.284 174.897 174.700 -0.145 0.000 1.059 60 T CA 0.092 62.167 62.100 -0.042 0.000 1.133 60 T CB 0.743 69.624 68.868 0.020 0.000 1.053 60 T HN 0.255 nan 8.240 nan 0.000 0.530 61 K N 2.222 122.562 120.400 -0.100 0.000 2.219 61 K HA 0.158 4.477 4.320 -0.000 0.000 0.258 61 K C 0.552 177.062 176.600 -0.151 0.000 1.008 61 K CA -0.476 55.737 56.287 -0.123 0.000 0.928 61 K CB 0.303 32.793 32.500 -0.017 0.000 0.983 61 K HN 0.608 nan 8.250 nan 0.000 0.484 62 Y N 0.753 121.025 120.300 -0.047 0.000 2.220 62 Y HA -0.175 4.375 4.550 -0.000 0.000 0.291 62 Y C 2.433 178.312 175.900 -0.034 0.000 1.129 62 Y CA 1.217 59.268 58.100 -0.082 0.000 1.161 62 Y CB -0.101 38.311 38.460 -0.081 0.000 0.997 62 Y HN 0.729 nan 8.280 nan 0.000 0.522 63 E N 0.410 120.716 120.200 0.176 0.000 2.118 63 E HA -0.232 4.117 4.350 -0.000 0.000 0.195 63 E C 1.213 177.894 176.600 0.135 0.000 0.992 63 E CA 1.556 58.056 56.400 0.167 0.000 0.804 63 E CB -0.053 29.716 29.700 0.115 0.000 0.741 63 E HN 0.486 nan 8.360 nan 0.000 0.458 64 D N 0.284 120.726 120.400 0.069 0.000 2.149 64 D HA -0.094 4.545 4.640 -0.000 0.000 0.201 64 D C 2.098 178.429 176.300 0.053 0.000 0.972 64 D CA 0.662 54.691 54.000 0.050 0.000 0.835 64 D CB -0.097 40.722 40.800 0.033 0.000 0.966 64 D HN 0.322 nan 8.370 nan 0.000 0.476 65 I N 0.602 121.160 120.570 -0.020 0.000 2.361 65 I HA -0.278 3.892 4.170 -0.000 0.000 0.251 65 I C 2.395 178.518 176.117 0.009 0.000 1.133 65 I CA 0.676 61.881 61.300 -0.158 0.000 1.413 65 I CB -0.227 37.487 38.000 -0.475 0.000 1.073 65 I HN 0.002 nan 8.210 nan 0.000 0.424 66 Y N 2.218 122.470 120.300 -0.080 0.000 2.097 66 Y HA -0.280 4.270 4.550 -0.001 0.000 0.282 66 Y C 2.721 178.606 175.900 -0.024 0.000 1.152 66 Y CA 1.681 59.751 58.100 -0.049 0.000 1.136 66 Y CB -0.774 37.671 38.460 -0.024 0.000 0.975 66 Y HN 0.066 nan 8.280 nan 0.000 0.498 67 R N 0.259 120.815 120.500 0.094 0.000 2.096 67 R HA -0.200 4.140 4.340 -0.000 0.000 0.240 67 R C 2.173 178.491 176.300 0.029 0.000 1.139 67 R CA 1.994 58.077 56.100 -0.029 0.000 0.952 67 R CB -0.568 29.722 30.300 -0.017 0.000 0.854 67 R HN 0.352 nan 8.270 nan 0.000 0.436 68 D N -0.048 120.400 120.400 0.081 0.000 2.087 68 D HA -0.162 4.477 4.640 -0.000 0.000 0.192 68 D C 1.858 178.199 176.300 0.068 0.000 0.993 68 D CA 1.135 55.194 54.000 0.097 0.000 0.828 68 D CB 0.076 41.002 40.800 0.210 0.000 0.968 68 D HN 0.161 nan 8.370 nan 0.000 0.448 69 L N 1.195 122.443 121.223 0.042 0.000 2.141 69 L HA -0.083 4.256 4.340 -0.000 0.000 0.209 69 L C 2.357 179.292 176.870 0.109 0.000 1.094 69 L CA 1.159 55.958 54.840 -0.069 0.000 0.763 69 L CB -1.265 40.621 42.059 -0.287 0.000 0.908 69 L HN 0.198 nan 8.230 nan 0.000 0.437 70 E N 0.424 120.707 120.200 0.139 0.000 2.072 70 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 70 E C 1.926 178.571 176.600 0.075 0.000 0.985 70 E CA 1.343 57.807 56.400 0.107 0.000 0.801 70 E CB 0.234 29.872 29.700 -0.103 0.000 0.750 70 E HN 0.516 nan 8.360 nan 0.000 0.452 71 S N -0.134 115.593 115.700 0.045 0.000 2.723 71 S HA 0.017 4.487 4.470 -0.000 0.000 0.231 71 S C 0.910 175.553 174.600 0.073 0.000 0.967 71 S CA 0.307 58.532 58.200 0.041 0.000 0.958 71 S CB 0.128 63.342 63.200 0.023 0.000 0.778 71 S HN 0.081 nan 8.310 nan 0.000 0.537 72 K N 0.730 121.204 120.400 0.123 0.000 2.673 72 K HA 0.270 4.589 4.320 -0.000 0.000 0.299 72 K C -0.936 175.789 176.600 0.207 0.000 0.969 72 K CA -0.674 55.708 56.287 0.158 0.000 1.151 72 K CB -0.238 32.377 32.500 0.192 0.000 3.456 72 K HN -0.089 nan 8.250 nan 0.000 1.144 73 D N 2.528 123.109 120.400 0.301 0.000 2.821 73 D HA -0.058 4.582 4.640 -0.000 0.000 0.224 73 D C 0.738 177.213 176.300 0.292 0.000 1.071 73 D CA 0.615 54.765 54.000 0.250 0.000 1.182 73 D CB -0.010 40.880 40.800 0.150 0.000 1.161 73 D HN 0.250 nan 8.370 nan 0.000 0.449 74 K N 1.154 121.685 120.400 0.219 0.000 2.097 74 K HA -0.321 3.999 4.320 -0.000 0.000 0.214 74 K C 1.680 178.385 176.600 0.175 0.000 1.052 74 K CA 1.699 58.101 56.287 0.192 0.000 0.932 74 K CB -0.037 32.535 32.500 0.120 0.000 0.716 74 K HN 0.194 nan 8.250 nan 0.000 0.455 75 E N -0.657 119.628 120.200 0.142 0.000 2.047 75 E HA -0.132 4.217 4.350 -0.000 0.000 0.191 75 E C 1.878 178.541 176.600 0.104 0.000 0.987 75 E CA 1.515 57.981 56.400 0.110 0.000 0.799 75 E CB -0.530 29.226 29.700 0.093 0.000 0.752 75 E HN 0.416 nan 8.360 nan 0.000 0.449 76 F N -0.551 119.371 119.950 -0.048 0.000 2.128 76 F HA -0.116 4.411 4.527 -0.000 0.000 0.295 76 F C 1.510 177.202 175.800 -0.181 0.000 1.100 76 F CA 1.241 59.145 58.000 -0.159 0.000 1.260 76 F CB -0.266 38.555 39.000 -0.299 0.000 1.009 76 F HN 0.049 nan 8.300 nan 0.000 0.476 77 Y N 0.613 121.001 120.300 0.148 0.000 2.574 77 Y HA -0.115 4.435 4.550 -0.000 0.000 0.294 77 Y C 2.654 178.542 175.900 -0.020 0.000 1.142 77 Y CA 1.296 59.429 58.100 0.054 0.000 1.314 77 Y CB -1.125 37.441 38.460 0.176 0.000 0.991 77 Y HN 0.240 nan 8.280 nan 0.000 0.555 78 T N -4.122 110.487 114.554 0.092 0.000 2.953 78 T HA -0.083 4.267 4.350 -0.000 0.000 0.247 78 T C 1.737 176.415 174.700 -0.037 0.000 1.029 78 T CA 0.649 62.788 62.100 0.067 0.000 1.144 78 T CB -0.266 68.656 68.868 0.091 0.000 0.870 78 T HN -0.014 nan 8.240 nan 0.000 0.446 79 Q N 2.756 122.488 119.800 -0.113 0.000 2.508 79 Q HA -0.007 4.333 4.340 -0.000 0.000 0.214 79 Q C 1.565 177.412 176.000 -0.254 0.000 0.979 79 Q CA 1.392 57.094 55.803 -0.168 0.000 0.911 79 Q CB -0.542 28.095 28.738 -0.168 0.000 0.969 79 Q HN 0.909 nan 8.270 nan 0.000 0.504 80 N N -2.987 115.519 118.700 -0.324 0.000 2.250 80 N HA 0.175 4.914 4.740 -0.000 0.000 0.190 80 N C 1.031 176.458 175.510 -0.138 0.000 1.116 80 N CA 0.838 53.712 53.050 -0.295 0.000 0.881 80 N CB 0.602 38.812 38.487 -0.463 0.000 1.006 80 N HN 0.099 nan 8.380 nan 0.000 0.491 81 G N 0.207 108.952 108.800 -0.091 0.000 2.376 81 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.208 81 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.208 81 G C 0.683 175.581 174.900 -0.003 0.000 1.032 81 G CA 0.169 45.235 45.100 -0.057 0.000 0.641 81 G HN 0.134 nan 8.290 nan 0.000 0.503 82 L N 1.025 122.264 121.223 0.026 0.000 2.059 82 L HA -0.253 4.086 4.340 -0.000 0.000 0.242 82 L C 3.130 179.976 176.870 -0.040 0.000 1.107 82 L CA 2.975 57.840 54.840 0.042 0.000 0.836 82 L CB -1.478 40.690 42.059 0.183 0.000 0.933 82 L HN 0.488 nan 8.230 nan 0.000 0.446 83 L N -1.368 119.832 121.223 -0.037 0.000 2.010 83 L HA -0.259 4.081 4.340 -0.000 0.000 0.219 83 L C 1.955 178.621 176.870 -0.341 0.000 1.077 83 L CA 1.141 55.823 54.840 -0.263 0.000 0.773 83 L CB -0.940 41.095 42.059 -0.041 0.000 0.892 83 L HN 0.507 nan 8.230 nan 0.000 0.436 87 D N 1.278 121.432 120.400 -0.410 0.000 2.178 87 D HA -0.178 4.462 4.640 -0.000 0.000 0.202 87 D C 2.029 178.168 176.300 -0.268 0.000 0.974 87 D CA 1.483 55.288 54.000 -0.325 0.000 0.841 87 D CB 0.247 40.827 40.800 -0.367 0.000 0.953 87 D HN 0.167 nan 8.370 nan 0.000 0.478 88 R N -0.041 120.298 120.500 -0.268 0.000 2.092 88 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 88 R C 1.556 177.694 176.300 -0.271 0.000 1.119 88 R CA 1.156 57.129 56.100 -0.213 0.000 0.970 88 R CB -0.170 30.069 30.300 -0.103 0.000 0.864 88 R HN 0.207 nan 8.270 nan 0.000 0.440 89 N N 1.517 119.980 118.700 -0.395 0.000 2.142 89 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 89 N C 1.771 176.956 175.510 -0.542 0.000 1.023 89 N CA 1.638 54.293 53.050 -0.658 0.000 0.852 89 N CB -0.360 37.367 38.487 -1.267 0.000 0.998 89 N HN 0.421 nan 8.380 nan 0.000 0.424 90 R N 1.086 121.381 120.500 -0.341 0.000 2.211 90 R HA -0.009 4.331 4.340 -0.000 0.000 0.240 90 R C 1.652 177.899 176.300 -0.089 0.000 1.144 90 R CA 1.069 57.112 56.100 -0.094 0.000 0.992 90 R CB -0.396 29.899 30.300 -0.007 0.000 0.869 90 R HN 0.163 nan 8.270 nan 0.000 0.462 91 R N 0.168 120.582 120.500 -0.143 0.000 2.307 91 R HA 0.112 4.452 4.340 -0.000 0.000 0.199 91 R C 1.183 177.410 176.300 -0.121 0.000 1.000 91 R CA 0.463 56.495 56.100 -0.114 0.000 1.023 91 R CB 0.130 30.356 30.300 -0.123 0.000 0.908 91 R HN 0.266 nan 8.270 nan 0.000 0.473 92 I N -0.307 120.159 120.570 -0.174 0.000 4.049 92 I HA 0.103 4.272 4.170 -0.000 0.000 0.237 92 I C 0.740 176.790 176.117 -0.112 0.000 1.076 92 I CA 0.176 61.353 61.300 -0.205 0.000 1.610 92 I CB -0.838 36.898 38.000 -0.440 0.000 1.544 92 I HN -0.095 nan 8.210 nan 0.000 0.458 93 K N 1.073 121.411 120.400 -0.104 0.000 2.087 93 K HA 0.135 4.455 4.320 -0.000 0.000 0.255 93 K C 0.652 177.360 176.600 0.180 0.000 0.988 93 K CA -0.278 56.054 56.287 0.075 0.000 0.915 93 K CB 2.159 34.758 32.500 0.164 0.000 1.043 93 K HN -0.155 nan 8.250 nan 0.000 0.457 94 K N 0.501 121.008 120.400 0.178 0.000 2.098 94 K HA 0.029 4.349 4.320 -0.000 0.000 0.203 94 K C -0.113 176.590 176.600 0.171 0.000 1.051 94 K CA 0.947 57.329 56.287 0.159 0.000 0.957 94 K CB 0.015 32.567 32.500 0.086 0.000 0.738 94 K HN 0.702 nan 8.250 nan 0.000 0.447 95 C N -1.064 118.268 119.300 0.054 0.000 3.170 95 C HA 0.597 5.056 4.460 -0.000 0.000 0.319 95 C C -2.876 171.937 174.990 -0.296 0.000 1.260 95 C CA -2.511 56.292 59.018 -0.359 0.000 1.374 95 C CB 1.630 29.263 27.740 -0.178 0.000 1.739 95 C HN 0.168 nan 8.230 nan 0.000 0.479 96 P HA 0.247 nan 4.420 nan 0.000 0.265 96 P C -0.798 176.671 177.300 0.281 0.000 1.193 96 P CA 0.991 64.077 63.100 -0.024 0.000 0.765 96 P CB 0.467 32.081 31.700 -0.145 0.000 0.823 97 E N 2.522 122.941 120.200 0.366 0.000 2.199 97 E HA 0.410 4.760 4.350 -0.000 0.000 0.265 97 E C -0.232 176.545 176.600 0.294 0.000 0.882 97 E CA -1.147 55.460 56.400 0.346 0.000 0.759 97 E CB 1.850 31.775 29.700 0.375 0.000 1.148 97 E HN 0.341 nan 8.360 nan 0.000 0.412 98 R N 2.946 123.297 120.500 -0.247 0.000 2.370 98 R HA 0.024 4.364 4.340 -0.000 0.000 0.309 98 R C 0.186 176.360 176.300 -0.210 0.000 1.059 98 R CA -0.156 55.583 56.100 -0.601 0.000 0.981 98 R CB 0.199 29.860 30.300 -1.064 0.000 0.972 98 R HN 0.730 nan 8.270 nan 0.000 0.437 99 F N 4.006 123.827 119.950 -0.215 0.000 2.120 99 F HA -0.274 4.253 4.527 -0.000 0.000 0.300 99 F C 1.641 177.122 175.800 -0.532 0.000 1.095 99 F CA 1.945 59.702 58.000 -0.405 0.000 1.249 99 F CB 0.077 38.934 39.000 -0.238 0.000 0.995 99 F HN 0.669 nan 8.300 nan 0.000 0.480 100 Q N 0.206 119.677 119.800 -0.548 0.000 2.197 100 Q HA -0.170 4.170 4.340 -0.000 0.000 0.207 100 Q C 0.072 175.786 176.000 -0.477 0.000 0.984 100 Q CA 1.757 57.085 55.803 -0.792 0.000 0.869 100 Q CB -0.389 28.166 28.738 -0.306 0.000 0.906 100 Q HN 0.449 nan 8.270 nan 0.000 0.426 101 D N 0.010 120.187 120.400 -0.371 0.000 2.514 101 D HA 0.174 4.814 4.640 -0.000 0.000 0.267 101 D C -0.699 175.442 176.300 -0.264 0.000 1.165 101 D CA 0.087 53.949 54.000 -0.231 0.000 0.958 101 D CB 0.847 41.554 40.800 -0.156 0.000 0.992 101 D HN -0.109 nan 8.370 nan 0.000 0.506 102 T N 0.486 114.836 114.554 -0.340 0.000 3.578 102 T HA 0.041 4.391 4.350 -0.000 0.000 0.343 102 T C 0.562 175.094 174.700 -0.280 0.000 1.126 102 T CA -0.650 61.260 62.100 -0.317 0.000 1.092 102 T CB 0.997 69.552 68.868 -0.523 0.000 1.160 102 T HN -0.141 nan 8.240 nan 0.000 0.469 103 K N 2.098 122.393 120.400 -0.176 0.000 2.365 103 K HA 0.106 4.426 4.320 -0.000 0.000 0.199 103 K C 0.838 177.305 176.600 -0.221 0.000 1.045 103 K CA 0.449 56.639 56.287 -0.163 0.000 0.962 103 K CB 0.075 32.506 32.500 -0.116 0.000 0.759 103 K HN 0.653 nan 8.250 nan 0.000 0.469 104 E N 2.111 122.169 120.200 -0.236 0.000 2.438 104 E HA -0.061 4.289 4.350 -0.000 0.000 0.261 104 E C 0.317 176.585 176.600 -0.553 0.000 1.103 104 E CA 0.367 56.548 56.400 -0.366 0.000 0.959 104 E CB 0.300 29.828 29.700 -0.286 0.000 0.958 104 E HN 0.271 nan 8.360 nan 0.000 0.447 105 Q N 0.634 119.952 119.800 -0.804 0.000 2.268 105 Q HA 0.560 4.899 4.340 -0.000 0.000 0.266 105 Q C -1.363 174.239 176.000 -0.663 0.000 1.006 105 Q CA -0.622 54.674 55.803 -0.845 0.000 0.824 105 Q CB 0.899 28.718 28.738 -1.531 0.000 1.306 105 Q HN 0.279 nan 8.270 nan 0.000 0.424 106 F N 0.590 120.718 119.950 0.296 0.000 2.631 106 F HA 0.468 4.995 4.527 -0.000 0.000 0.350 106 F C 0.716 176.708 175.800 0.319 0.000 1.080 106 F CA -0.863 57.295 58.000 0.264 0.000 1.026 106 F CB 0.957 40.094 39.000 0.228 0.000 1.347 106 F HN 0.492 nan 8.300 nan 0.000 0.501 107 D N 0.006 120.662 120.400 0.427 0.000 2.324 107 D HA 0.207 4.847 4.640 -0.000 0.000 0.212 107 D C 0.176 176.647 176.300 0.285 0.000 0.984 107 D CA 1.203 55.389 54.000 0.309 0.000 0.885 107 D CB 0.744 41.684 40.800 0.234 0.000 0.996 107 D HN 0.198 nan 8.370 nan 0.000 0.505 108 I N 1.249 121.946 120.570 0.213 0.000 2.534 108 I HA 0.322 4.492 4.170 -0.000 0.000 0.288 108 I C -0.711 175.412 176.117 0.010 0.000 1.077 108 I CA -0.599 60.754 61.300 0.089 0.000 1.051 108 I CB 2.744 40.725 38.000 -0.032 0.000 1.234 108 I HN -0.321 nan 8.210 nan 0.000 0.425 109 I N 5.983 126.548 120.570 -0.009 0.000 2.603 109 I HA 0.562 4.731 4.170 -0.000 0.000 0.300 109 I C -0.829 175.221 176.117 -0.111 0.000 1.017 109 I CA -1.079 60.161 61.300 -0.100 0.000 1.098 109 I CB 2.512 40.464 38.000 -0.081 0.000 1.279 109 I HN 0.155 nan 8.210 nan 0.000 0.437 110 V N 2.924 122.751 119.914 -0.146 0.000 2.462 110 V HA 0.228 4.348 4.120 -0.000 0.000 0.288 110 V C 0.023 176.072 176.094 -0.075 0.000 1.020 110 V CA -0.686 61.553 62.300 -0.101 0.000 0.857 110 V CB 1.633 33.377 31.823 -0.130 0.000 1.013 110 V HN 0.878 nan 8.190 nan 0.000 0.431 111 T N 0.977 115.521 114.554 -0.016 0.000 2.869 111 T HA 0.416 4.765 4.350 -0.000 0.000 0.295 111 T C 0.707 175.417 174.700 0.017 0.000 0.987 111 T CA -0.133 61.974 62.100 0.012 0.000 1.109 111 T CB 1.625 70.553 68.868 0.101 0.000 0.932 111 T HN 0.870 nan 8.240 nan 0.000 0.518 112 V N -1.162 118.759 119.914 0.011 0.000 3.249 112 V HA 0.515 4.634 4.120 -0.000 0.000 0.338 112 V C 0.046 176.149 176.094 0.015 0.000 1.363 112 V CA -0.219 62.085 62.300 0.006 0.000 1.205 112 V CB -1.478 30.347 31.823 0.003 0.000 1.164 112 V HN 1.101 nan 8.190 nan 0.000 0.458 113 E N -0.242 119.974 120.200 0.028 0.000 2.649 113 E HA 0.128 4.478 4.350 -0.000 0.000 0.308 113 E C 0.411 177.042 176.600 0.052 0.000 1.017 113 E CA -0.126 56.292 56.400 0.029 0.000 0.848 113 E CB 1.466 31.187 29.700 0.036 0.000 1.240 113 E HN 0.221 nan 8.360 nan 0.000 0.421 114 E N 2.653 122.871 120.200 0.030 0.000 2.068 114 E HA -0.346 4.004 4.350 -0.000 0.000 0.207 114 E C 1.527 178.204 176.600 0.128 0.000 1.032 114 E CA 1.964 58.399 56.400 0.058 0.000 0.839 114 E CB 0.123 29.835 29.700 0.020 0.000 0.758 114 E HN 0.442 nan 8.360 nan 0.000 0.457 115 R N 0.010 120.560 120.500 0.085 0.000 2.159 115 R HA -0.202 4.138 4.340 -0.000 0.000 0.249 115 R C 2.329 178.681 176.300 0.086 0.000 1.136 115 R CA 1.827 57.975 56.100 0.080 0.000 0.951 115 R CB -0.965 29.373 30.300 0.063 0.000 0.876 115 R HN 0.205 nan 8.270 nan 0.000 0.440 116 V N -0.320 119.643 119.914 0.083 0.000 2.515 116 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 116 V C 1.836 177.964 176.094 0.057 0.000 1.058 116 V CA 1.735 64.070 62.300 0.059 0.000 1.064 116 V CB -0.706 31.144 31.823 0.045 0.000 0.675 116 V HN 0.368 nan 8.190 nan 0.000 0.461 117 Y N 1.614 121.897 120.300 -0.028 0.000 2.165 117 Y HA -0.249 4.301 4.550 -0.000 0.000 0.286 117 Y C 2.360 178.246 175.900 -0.023 0.000 1.155 117 Y CA 2.065 60.144 58.100 -0.036 0.000 1.164 117 Y CB -0.246 38.202 38.460 -0.020 0.000 0.978 117 Y HN 0.323 nan 8.280 nan 0.000 0.513 118 D N -0.070 120.371 120.400 0.069 0.000 2.117 118 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 118 D C 2.158 178.431 176.300 -0.046 0.000 0.982 118 D CA 1.230 55.221 54.000 -0.015 0.000 0.828 118 D CB -0.348 40.494 40.800 0.069 0.000 0.967 118 D HN 0.329 nan 8.370 nan 0.000 0.464 119 L N 0.649 121.869 121.223 -0.004 0.000 2.083 119 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 119 L C 2.505 179.381 176.870 0.009 0.000 1.083 119 L CA 0.903 55.753 54.840 0.017 0.000 0.752 119 L CB -0.488 41.594 42.059 0.038 0.000 0.899 119 L HN -0.080 nan 8.230 nan 0.000 0.433 120 V N -1.562 118.300 119.914 -0.086 0.000 2.358 120 V HA -0.160 3.959 4.120 -0.000 0.000 0.246 120 V C 1.523 177.578 176.094 -0.065 0.000 1.047 120 V CA 0.458 62.671 62.300 -0.145 0.000 1.035 120 V CB -0.317 31.287 31.823 -0.365 0.000 0.658 120 V HN 0.066 nan 8.190 nan 0.000 0.452 129 S N 1.040 116.773 115.700 0.055 0.000 2.689 129 S HA 0.418 4.888 4.470 -0.000 0.000 0.306 129 S C 1.479 176.096 174.600 0.029 0.000 1.104 129 S CA -0.103 58.118 58.200 0.035 0.000 0.973 129 S CB 1.659 64.882 63.200 0.039 0.000 1.121 129 S HN 0.452 nan 8.310 nan 0.000 0.523 130 V N -0.069 119.849 119.914 0.007 0.000 2.343 130 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 130 V C 1.480 177.576 176.094 0.002 0.000 1.051 130 V CA 1.939 64.236 62.300 -0.006 0.000 1.036 130 V CB -1.059 30.756 31.823 -0.014 0.000 0.654 130 V HN 0.788 nan 8.190 nan 0.000 0.451 131 D N 0.745 121.156 120.400 0.018 0.000 2.218 131 D HA -0.318 4.322 4.640 -0.000 0.000 0.194 131 D C 1.398 177.734 176.300 0.061 0.000 1.007 131 D CA 1.936 55.957 54.000 0.034 0.000 0.879 131 D CB -0.922 39.900 40.800 0.036 0.000 0.918 131 D HN 0.688 nan 8.370 nan 0.000 0.449 132 N N 0.664 119.409 118.700 0.076 0.000 2.696 132 N HA -0.245 4.495 4.740 -0.000 0.000 0.254 132 N C -0.598 174.996 175.510 0.141 0.000 0.988 132 N CA 0.577 53.653 53.050 0.044 0.000 0.775 132 N CB -0.706 37.694 38.487 -0.144 0.000 0.933 132 N HN 0.474 nan 8.380 nan 0.000 0.539 133 R N -0.448 120.226 120.500 0.290 0.000 2.404 133 R HA 0.575 4.915 4.340 -0.000 0.000 0.291 133 R C -2.587 173.977 176.300 0.440 0.000 1.025 133 R CA -1.701 54.597 56.100 0.331 0.000 0.991 133 R CB 1.048 31.484 30.300 0.227 0.000 1.053 133 R HN 0.044 nan 8.270 nan 0.000 0.479 134 P HA 0.059 nan 4.420 nan 0.000 0.275 134 P C -0.967 176.240 177.300 -0.156 0.000 1.227 134 P CA -0.358 62.670 63.100 -0.120 0.000 0.781 134 P CB 1.643 33.247 31.700 -0.160 0.000 0.906 135 V N 4.188 123.880 119.914 -0.369 0.000 2.888 135 V HA 0.432 4.552 4.120 -0.000 0.000 0.309 135 V C -1.466 174.424 176.094 -0.340 0.000 1.114 135 V CA -0.631 61.543 62.300 -0.210 0.000 0.940 135 V CB 1.899 33.638 31.823 -0.140 0.000 1.021 135 V HN 0.591 nan 8.190 nan 0.000 0.426 136 H N 4.181 123.252 119.070 0.003 0.000 2.466 136 H HA 0.692 5.247 4.556 -0.000 0.000 0.338 136 H C -0.537 174.804 175.328 0.021 0.000 1.091 136 H CA -0.673 55.406 56.048 0.051 0.000 1.207 136 H CB 1.967 31.768 29.762 0.065 0.000 1.466 136 H HN 0.460 nan 8.280 nan 0.000 0.493 137 V N 5.474 125.490 119.914 0.170 0.000 2.275 137 V HA 0.212 4.332 4.120 -0.000 0.000 0.272 137 V C -0.148 176.100 176.094 0.257 0.000 1.028 137 V CA -0.462 61.894 62.300 0.093 0.000 0.810 137 V CB -0.060 31.722 31.823 -0.068 0.000 1.043 137 V HN 0.550 nan 8.190 nan 0.000 0.453 138 L N 3.398 124.710 121.223 0.147 0.000 2.400 138 L HA 0.636 4.975 4.340 -0.000 0.000 0.264 138 L C 0.010 176.949 176.870 0.115 0.000 1.061 138 L CA -0.576 54.328 54.840 0.107 0.000 0.799 138 L CB 1.137 43.149 42.059 -0.079 0.000 1.240 138 L HN 0.568 nan 8.230 nan 0.000 0.461 139 N N -0.425 118.271 118.700 -0.007 0.000 2.258 139 N HA 0.572 5.312 4.740 -0.000 0.000 0.299 139 N C -1.702 173.774 175.510 -0.057 0.000 1.047 139 N CA -0.476 52.542 53.050 -0.054 0.000 0.814 139 N CB 2.114 40.428 38.487 -0.289 0.000 1.413 139 N HN 0.293 nan 8.380 nan 0.000 0.478 140 V N 2.428 122.325 119.914 -0.029 0.000 2.398 140 V HA 0.231 4.351 4.120 -0.000 0.000 0.282 140 V C -0.807 175.282 176.094 -0.008 0.000 1.014 140 V CA -0.811 61.486 62.300 -0.004 0.000 0.838 140 V CB 0.982 32.812 31.823 0.012 0.000 1.018 140 V HN 0.744 nan 8.190 nan 0.000 0.432 141 D N 2.997 123.387 120.400 -0.016 0.000 2.426 141 D HA 0.222 4.862 4.640 -0.000 0.000 0.261 141 D C -0.317 175.979 176.300 -0.007 0.000 1.245 141 D CA 1.064 55.055 54.000 -0.015 0.000 0.917 141 D CB 1.144 41.929 40.800 -0.024 0.000 1.123 141 D HN 0.391 nan 8.370 nan 0.000 0.508 142 V N 4.661 124.574 119.914 -0.002 0.000 2.612 142 V HA 0.313 4.432 4.120 -0.000 0.000 0.301 142 V C -0.418 175.678 176.094 0.004 0.000 1.059 142 V CA -0.767 61.532 62.300 -0.001 0.000 0.886 142 V CB 1.753 33.575 31.823 -0.001 0.000 1.007 142 V HN 0.259 nan 8.190 nan 0.000 0.426 143 V N 4.756 124.672 119.914 0.003 0.000 2.901 143 V HA 0.085 4.205 4.120 -0.000 0.000 0.307 143 V C 0.893 176.995 176.094 0.013 0.000 1.084 143 V CA 0.412 62.717 62.300 0.008 0.000 1.184 143 V CB 0.738 32.564 31.823 0.005 0.000 0.941 143 V HN 1.036 nan 8.190 nan 0.000 0.493 144 D N 2.759 123.171 120.400 0.020 0.000 3.168 144 D HA 0.112 4.752 4.640 -0.000 0.000 0.255 144 D C 0.014 176.329 176.300 0.024 0.000 1.314 144 D CA -0.128 53.886 54.000 0.025 0.000 0.900 144 D CB -0.555 40.265 40.800 0.034 0.000 1.072 144 D HN 0.666 nan 8.370 nan 0.000 0.487 145 N N -0.755 117.955 118.700 0.016 0.000 2.443 145 N HA 0.369 5.109 4.740 -0.000 0.000 0.269 145 N C 1.029 176.543 175.510 0.006 0.000 0.985 145 N CA -0.434 52.624 53.050 0.013 0.000 0.921 145 N CB 1.551 40.044 38.487 0.010 0.000 1.195 145 N HN -0.074 nan 8.380 nan 0.000 0.492 146 A N 3.066 125.888 122.820 0.003 0.000 2.001 146 A HA -0.308 4.011 4.320 -0.000 0.000 0.224 146 A C 1.832 179.412 177.584 -0.007 0.000 1.203 146 A CA 2.226 54.259 52.037 -0.007 0.000 0.667 146 A CB -0.792 18.195 19.000 -0.021 0.000 0.823 146 A HN 0.899 nan 8.150 nan 0.000 0.473 147 E N -0.960 119.237 120.200 -0.006 0.000 2.076 147 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 147 E C 1.212 177.817 176.600 0.008 0.000 0.979 147 E CA 1.099 57.499 56.400 -0.001 0.000 0.807 147 E CB -0.125 29.570 29.700 -0.008 0.000 0.761 147 E HN 0.562 nan 8.360 nan 0.000 0.454 148 D N -0.065 120.337 120.400 0.003 0.000 2.347 148 D HA 0.024 4.664 4.640 -0.000 0.000 0.215 148 D C 1.507 177.812 176.300 0.007 0.000 0.976 148 D CA 0.798 54.799 54.000 0.002 0.000 0.884 148 D CB 0.186 40.985 40.800 -0.001 0.000 0.915 148 D HN 0.295 nan 8.370 nan 0.000 0.526 149 A N 0.076 122.901 122.820 0.008 0.000 1.968 149 A HA 0.010 4.329 4.320 -0.000 0.000 0.217 149 A C 1.155 178.739 177.584 0.001 0.000 1.169 149 A CA 0.492 52.532 52.037 0.004 0.000 0.638 149 A CB -0.245 18.759 19.000 0.005 0.000 0.812 149 A HN 0.138 nan 8.150 nan 0.000 0.446 153 A N 0.885 123.602 122.820 -0.172 0.000 1.884 153 A HA 0.041 4.361 4.320 -0.000 0.000 0.219 153 A C 2.090 179.359 177.584 -0.524 0.000 1.197 153 A CA 2.251 54.044 52.037 -0.407 0.000 0.637 153 A CB -0.796 17.776 19.000 -0.713 0.000 0.827 153 A HN 0.431 nan 8.150 nan 0.000 0.450 154 F N -0.116 119.518 119.950 -0.526 0.000 2.031 154 F HA -0.186 4.340 4.527 -0.000 0.000 0.295 154 F C 2.565 178.291 175.800 -0.122 0.000 1.133 154 F CA 1.866 59.659 58.000 -0.346 0.000 1.188 154 F CB -0.933 37.922 39.000 -0.241 0.000 0.974 154 F HN 0.043 nan 8.300 nan 0.000 0.473 155 V N 0.743 120.748 119.914 0.152 0.000 2.250 155 V HA -0.353 3.767 4.120 -0.000 0.000 0.250 155 V C 2.281 178.477 176.094 0.170 0.000 1.060 155 V CA 2.144 64.560 62.300 0.194 0.000 1.030 155 V CB -0.860 31.053 31.823 0.152 0.000 0.643 155 V HN 0.320 nan 8.190 nan 0.000 0.445 156 I N -0.026 120.561 120.570 0.029 0.000 2.127 156 I HA -0.274 3.895 4.170 -0.000 0.000 0.241 156 I C 2.636 178.675 176.117 -0.131 0.000 1.075 156 I CA 2.159 63.414 61.300 -0.076 0.000 1.334 156 I CB -0.755 37.185 38.000 -0.101 0.000 1.040 156 I HN 0.335 nan 8.210 nan 0.000 0.405 157 T N -0.290 114.208 114.554 -0.093 0.000 2.684 157 T HA -0.183 4.166 4.350 -0.000 0.000 0.267 157 T C 0.796 175.496 174.700 0.001 0.000 1.036 157 T CA 1.144 63.208 62.100 -0.060 0.000 1.148 157 T CB -0.453 68.439 68.868 0.040 0.000 0.863 157 T HN 0.389 nan 8.240 nan 0.000 0.436 165 K N 0.871 121.312 120.400 0.069 0.000 2.708 165 K HA 0.366 4.686 4.320 -0.000 0.000 0.219 165 K C 0.150 176.769 176.600 0.032 0.000 1.068 165 K CA 0.632 56.947 56.287 0.048 0.000 1.212 165 K CB 0.146 32.672 32.500 0.043 0.000 0.978 165 K HN 0.204 nan 8.250 nan 0.000 0.475 166 S N 1.210 116.925 115.700 0.026 0.000 2.434 166 S HA 0.014 4.484 4.470 -0.000 0.000 0.318 166 S C 1.173 175.788 174.600 0.025 0.000 1.062 166 S CA -0.537 57.673 58.200 0.017 0.000 1.116 166 S CB 1.115 64.314 63.200 -0.001 0.000 0.977 166 S HN 0.414 nan 8.310 nan 0.000 0.480 167 T N 2.381 116.951 114.554 0.026 0.000 2.751 167 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 167 T C 0.403 175.124 174.700 0.035 0.000 1.045 167 T CA 1.949 64.067 62.100 0.030 0.000 1.142 167 T CB -0.293 68.591 68.868 0.026 0.000 0.851 167 T HN 0.715 nan 8.240 nan 0.000 0.474 168 D N 0.534 120.954 120.400 0.034 0.000 2.358 168 D HA 0.126 4.766 4.640 -0.000 0.000 0.253 168 D C 0.882 177.206 176.300 0.040 0.000 1.288 168 D CA -0.459 53.567 54.000 0.043 0.000 0.950 168 D CB 0.836 41.661 40.800 0.042 0.000 1.197 168 D HN 0.117 nan 8.370 nan 0.000 0.550 169 L N 3.244 124.495 121.223 0.046 0.000 1.973 169 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 169 L C 1.176 178.068 176.870 0.037 0.000 1.073 169 L CA 1.778 56.630 54.840 0.021 0.000 0.746 169 L CB -0.462 41.610 42.059 0.022 0.000 0.891 169 L HN 0.397 nan 8.230 nan 0.000 0.433 170 D N 0.105 120.587 120.400 0.137 0.000 2.172 170 D HA -0.212 4.428 4.640 -0.000 0.000 0.196 170 D C 1.820 178.211 176.300 0.150 0.000 0.999 170 D CA 1.221 55.355 54.000 0.223 0.000 0.856 170 D CB -0.108 40.822 40.800 0.216 0.000 0.934 170 D HN 0.460 nan 8.370 nan 0.000 0.453 171 N N 0.980 119.737 118.700 0.096 0.000 2.187 171 N HA -0.101 4.639 4.740 -0.000 0.000 0.190 171 N C 1.025 176.566 175.510 0.052 0.000 1.052 171 N CA 1.230 54.324 53.050 0.074 0.000 0.863 171 N CB -0.590 37.933 38.487 0.060 0.000 1.041 171 N HN 0.299 nan 8.380 nan 0.000 0.447 172 D N 0.711 121.130 120.400 0.033 0.000 2.348 172 D HA -0.009 4.631 4.640 -0.000 0.000 0.248 172 D C 1.527 177.823 176.300 -0.008 0.000 1.142 172 D CA -0.009 54.001 54.000 0.017 0.000 0.904 172 D CB -0.479 40.330 40.800 0.014 0.000 0.901 172 D HN 0.395 nan 8.370 nan 0.000 0.523 173 I N -0.089 120.467 120.570 -0.022 0.000 2.235 173 I HA -0.209 3.961 4.170 -0.000 0.000 0.241 173 I C 1.371 177.453 176.117 -0.060 0.000 1.085 173 I CA 1.053 62.296 61.300 -0.095 0.000 1.378 173 I CB 0.063 37.933 38.000 -0.217 0.000 1.076 173 I HN -0.127 nan 8.210 nan 0.000 0.415 174 D N 0.613 121.027 120.400 0.024 0.000 2.149 174 D HA -0.304 4.336 4.640 -0.000 0.000 0.194 174 D C 1.859 178.180 176.300 0.036 0.000 1.001 174 D CA 1.861 55.902 54.000 0.069 0.000 0.849 174 D CB -0.062 40.800 40.800 0.103 0.000 0.939 174 D HN 0.422 nan 8.370 nan 0.000 0.449 175 E N 0.224 120.439 120.200 0.025 0.000 2.274 175 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 175 E C 2.163 178.774 176.600 0.017 0.000 0.996 175 E CA 0.175 56.589 56.400 0.023 0.000 0.840 175 E CB -0.044 29.669 29.700 0.023 0.000 0.772 175 E HN 0.280 nan 8.360 nan 0.000 0.491 176 L N -0.235 120.986 121.223 -0.003 0.000 2.341 176 L HA 0.032 4.372 4.340 -0.000 0.000 0.214 176 L C 1.964 178.842 176.870 0.014 0.000 1.115 176 L CA 0.429 55.267 54.840 -0.004 0.000 0.820 176 L CB -0.127 41.904 42.059 -0.047 0.000 0.944 176 L HN 0.192 nan 8.230 nan 0.000 0.452 177 I N -0.711 119.854 120.570 -0.007 0.000 2.400 177 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 177 I C 2.491 178.655 176.117 0.079 0.000 1.109 177 I CA 0.779 62.093 61.300 0.022 0.000 1.425 177 I CB -0.106 37.877 38.000 -0.029 0.000 1.094 177 I HN 0.230 nan 8.210 nan 0.000 0.425 178 Q N 1.055 120.885 119.800 0.050 0.000 2.248 178 Q HA -0.242 4.098 4.340 -0.000 0.000 0.208 178 Q C 1.915 177.943 176.000 0.046 0.000 0.984 178 Q CA 1.691 57.520 55.803 0.044 0.000 0.875 178 Q CB 0.110 28.869 28.738 0.034 0.000 0.910 178 Q HN 0.474 nan 8.270 nan 0.000 0.433 179 E N -1.360 118.878 120.200 0.063 0.000 2.102 179 E HA -0.078 4.271 4.350 -0.000 0.000 0.190 179 E C 1.436 178.091 176.600 0.093 0.000 0.971 179 E CA 0.360 56.797 56.400 0.062 0.000 0.821 179 E CB -0.091 29.646 29.700 0.062 0.000 0.777 179 E HN 0.328 nan 8.360 nan 0.000 0.460 180 F N 2.497 122.428 119.950 -0.032 0.000 2.202 180 F HA -0.178 4.349 4.527 -0.000 0.000 0.301 180 F C 1.740 177.519 175.800 -0.035 0.000 1.082 180 F CA 1.487 59.466 58.000 -0.036 0.000 1.313 180 F CB 0.148 39.119 39.000 -0.049 0.000 1.024 180 F HN -0.038 nan 8.300 nan 0.000 0.495 181 E N -0.792 119.422 120.200 0.025 0.000 2.285 181 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 181 E C 1.743 178.285 176.600 -0.097 0.000 0.997 181 E CA 0.879 57.241 56.400 -0.064 0.000 0.845 181 E CB -0.026 29.677 29.700 0.004 0.000 0.782 181 E HN 0.348 nan 8.360 nan 0.000 0.491 182 E N 0.599 120.759 120.200 -0.067 0.000 2.340 182 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 182 E C 1.810 178.355 176.600 -0.091 0.000 0.996 182 E CA 0.374 56.737 56.400 -0.062 0.000 0.869 182 E CB 0.244 29.927 29.700 -0.028 0.000 0.835 182 E HN 0.000 nan 8.360 nan 0.000 0.493 183 R N -0.393 120.029 120.500 -0.129 0.000 2.080 183 R HA 0.079 4.419 4.340 -0.000 0.000 0.222 183 R C 1.192 177.356 176.300 -0.227 0.000 1.107 183 R CA 0.767 56.778 56.100 -0.149 0.000 0.980 183 R CB 0.264 30.493 30.300 -0.119 0.000 0.879 183 R HN -0.041 nan 8.270 nan 0.000 0.439 184 R N 0.295 120.568 120.500 -0.378 0.000 2.335 184 R HA 0.136 4.475 4.340 -0.000 0.000 0.210 184 R C -0.239 175.907 176.300 -0.257 0.000 0.892 184 R CA -0.091 55.785 56.100 -0.373 0.000 1.048 184 R CB 0.329 30.253 30.300 -0.627 0.000 1.067 184 R HN -0.055 nan 8.270 nan 0.000 0.524 185 K N 1.348 121.618 120.400 -0.217 0.000 4.361 185 K HA -0.181 4.138 4.320 -0.000 0.000 0.294 185 K C -0.721 175.804 176.600 -0.125 0.000 0.970 185 K CA 0.643 56.847 56.287 -0.138 0.000 0.913 185 K CB -0.957 31.480 32.500 -0.105 0.000 1.583 185 K HN 0.300 nan 8.250 nan 0.000 0.438 186 R N -1.044 119.384 120.500 -0.121 0.000 2.752 186 R HA 0.649 4.989 4.340 -0.000 0.000 0.271 186 R C -1.012 175.261 176.300 -0.045 0.000 1.026 186 R CA -1.258 54.794 56.100 -0.080 0.000 0.901 186 R CB 1.701 31.952 30.300 -0.082 0.000 1.243 186 R HN -0.027 nan 8.270 nan 0.000 0.463 187 V N 2.504 122.399 119.914 -0.032 0.000 2.293 187 V HA 0.330 4.449 4.120 -0.000 0.000 0.275 187 V C -0.511 175.564 176.094 -0.031 0.000 1.021 187 V CA -0.577 61.706 62.300 -0.028 0.000 0.815 187 V CB 0.892 32.690 31.823 -0.041 0.000 1.025 187 V HN 0.469 nan 8.190 nan 0.000 0.448 188 I N 5.891 126.463 120.570 0.003 0.000 2.291 188 I HA 0.242 4.411 4.170 -0.000 0.000 0.292 188 I C 0.371 176.457 176.117 -0.052 0.000 1.064 188 I CA 0.343 61.636 61.300 -0.011 0.000 1.269 188 I CB 0.655 38.686 38.000 0.051 0.000 1.418 188 I HN 0.399 nan 8.210 nan 0.000 0.485 189 L N 6.050 127.175 121.223 -0.164 0.000 2.467 189 L HA 0.237 4.577 4.340 -0.000 0.000 0.270 189 L C -0.130 176.746 176.870 0.010 0.000 1.205 189 L CA 0.067 54.766 54.840 -0.237 0.000 0.828 189 L CB 0.239 41.808 42.059 -0.816 0.000 1.101 189 L HN 0.565 nan 8.230 nan 0.000 0.479 190 H N 1.181 120.269 119.070 0.030 0.000 3.046 190 H HA 0.583 5.138 4.556 -0.000 0.000 0.363 190 H C -1.464 173.974 175.328 0.183 0.000 1.203 190 H CA -1.095 55.037 56.048 0.140 0.000 1.169 190 H CB 1.918 31.718 29.762 0.063 0.000 1.851 190 H HN 0.551 nan 8.280 nan 0.000 0.546 191 S N 2.666 118.436 115.700 0.116 0.000 2.563 191 S HA 0.463 4.933 4.470 -0.000 0.000 0.279 191 S C -1.164 173.317 174.600 -0.198 0.000 1.155 191 S CA -0.503 57.612 58.200 -0.141 0.000 0.928 191 S CB 0.467 63.668 63.200 0.002 0.000 1.107 191 S HN 0.963 nan 8.310 nan 0.000 0.462 192 V N 1.625 121.350 119.914 -0.314 0.000 2.350 192 V HA 0.871 4.991 4.120 -0.000 0.000 0.276 192 V C -0.706 175.135 176.094 -0.421 0.000 1.028 192 V CA -0.506 61.577 62.300 -0.361 0.000 0.860 192 V CB 0.796 32.392 31.823 -0.379 0.000 0.990 192 V HN 0.858 nan 8.190 nan 0.000 0.453 193 L N 5.109 126.033 121.223 -0.499 0.000 2.466 193 L HA 0.677 5.017 4.340 -0.000 0.000 0.258 193 L C -0.460 176.063 176.870 -0.578 0.000 0.973 193 L CA -0.423 54.139 54.840 -0.463 0.000 0.826 193 L CB 2.331 44.272 42.059 -0.196 0.000 1.372 193 L HN 0.729 nan 8.230 nan 0.000 0.409 194 F N 0.988 120.865 119.950 -0.121 0.000 2.362 194 F HA 0.427 4.954 4.527 -0.000 0.000 0.311 194 F C 0.223 175.966 175.800 -0.095 0.000 1.161 194 F CA -0.228 57.717 58.000 -0.093 0.000 1.085 194 F CB 0.349 39.334 39.000 -0.024 0.000 1.311 194 F HN 0.240 nan 8.300 nan 0.000 0.524 195 Y N 0.000 120.419 120.300 0.198 0.000 2.660 195 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 195 Y CA 0.000 58.158 58.100 0.097 0.000 1.940 195 Y CB 0.000 38.499 38.460 0.066 0.000 1.050 195 Y HN 0.000 nan 8.280 nan 0.000 0.758