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 3e8l_1_C DATA FIRST_RESID 2 DATA SEQUENCE PVVDSDGDAV QLNLGGNYPL YTIQSAAIGF RGGLSTLRKD AcKSYVYEAP DATA SEQUENCE ETDRGLPVGF SASATSQPVM QLGSRYKFSF SMPVPLIcDT AWSIGKSETN DATA SEQUENCE GGISFQPITA GDYFYLNNFS WFEARSTEET GVYKLAAcSC EFCKIAcPEV DATA SEQUENCE GSFNVNGRTL LGIGGEHFTV QFQKFD 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.261 177.300 -0.065 0.000 1.155 2 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 2 P CB 0.000 31.669 31.700 -0.052 0.000 0.726 3 V N 1.032 120.825 119.914 -0.203 0.000 2.508 3 V HA 0.405 4.523 4.120 -0.004 0.000 0.281 3 V C 0.811 176.766 176.094 -0.232 0.000 1.041 3 V CA -0.272 61.817 62.300 -0.353 0.000 1.016 3 V CB 0.878 32.248 31.823 -0.756 0.000 0.984 3 V HN 0.475 nan 8.190 nan 0.000 0.478 4 V N 2.177 122.111 119.914 0.034 0.000 2.713 4 V HA 0.721 4.839 4.120 -0.004 0.000 0.307 4 V C -0.081 176.091 176.094 0.129 0.000 1.052 4 V CA -0.997 61.340 62.300 0.062 0.000 0.967 4 V CB 1.723 33.613 31.823 0.111 0.000 1.019 4 V HN 0.860 nan 8.190 nan 0.000 0.459 5 D N 1.857 122.320 120.400 0.104 0.000 2.433 5 D HA 0.225 4.863 4.640 -0.004 0.000 0.255 5 D C 1.431 177.858 176.300 0.211 0.000 1.226 5 D CA 0.097 54.225 54.000 0.214 0.000 1.015 5 D CB 0.643 41.620 40.800 0.296 0.000 1.091 5 D HN 0.743 nan 8.370 nan 0.000 0.527 6 S N -1.120 114.708 115.700 0.214 0.000 2.440 6 S HA -0.207 4.260 4.470 -0.004 0.000 0.238 6 S C 0.848 175.509 174.600 0.103 0.000 1.010 6 S CA 1.050 59.334 58.200 0.140 0.000 0.972 6 S CB -0.432 62.842 63.200 0.124 0.000 0.774 6 S HN 0.490 nan 8.310 nan 0.000 0.501 7 D N 0.904 121.372 120.400 0.114 0.000 2.350 7 D HA 0.250 4.888 4.640 -0.004 0.000 0.213 7 D C 1.518 177.860 176.300 0.071 0.000 1.031 7 D CA 0.839 54.887 54.000 0.081 0.000 0.861 7 D CB 0.138 40.986 40.800 0.081 0.000 0.926 7 D HN 0.626 nan 8.370 nan 0.000 0.520 8 G N 1.174 110.024 108.800 0.083 0.000 2.157 8 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.239 8 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.239 8 G C -0.264 174.673 174.900 0.061 0.000 0.982 8 G CA -0.265 44.875 45.100 0.067 0.000 0.650 8 G HN 0.186 nan 8.290 nan 0.000 0.527 9 D N 0.923 121.367 120.400 0.074 0.000 2.210 9 D HA 0.600 5.238 4.640 -0.004 0.000 0.249 9 D C 0.860 177.185 176.300 0.042 0.000 1.062 9 D CA 0.571 54.609 54.000 0.063 0.000 0.891 9 D CB 1.473 42.323 40.800 0.083 0.000 1.186 9 D HN 0.630 nan 8.370 nan 0.000 0.432 10 A N 1.657 124.483 122.820 0.009 0.000 2.540 10 A HA 0.147 4.465 4.320 -0.004 0.000 0.239 10 A C 0.329 177.858 177.584 -0.091 0.000 1.061 10 A CA -0.279 51.726 52.037 -0.053 0.000 0.758 10 A CB 0.225 19.196 19.000 -0.049 0.000 0.991 10 A HN 0.394 nan 8.150 nan 0.000 0.502 11 V N 4.424 124.168 119.914 -0.282 0.000 2.479 11 V HA 0.042 4.160 4.120 -0.004 0.000 0.281 11 V C 0.638 176.543 176.094 -0.315 0.000 1.031 11 V CA 0.320 62.311 62.300 -0.515 0.000 1.038 11 V CB 0.263 31.462 31.823 -1.040 0.000 0.981 11 V HN 0.969 nan 8.190 nan 0.000 0.478 12 Q N 4.029 123.815 119.800 -0.024 0.000 2.259 12 Q HA 0.412 4.749 4.340 -0.004 0.000 0.249 12 Q C -0.687 175.337 176.000 0.039 0.000 0.914 12 Q CA -0.796 55.031 55.803 0.040 0.000 0.904 12 Q CB 1.318 30.138 28.738 0.135 0.000 1.213 12 Q HN 0.427 nan 8.270 nan 0.000 0.428 13 L N 2.129 123.332 121.223 -0.033 0.000 2.439 13 L HA 0.178 4.516 4.340 -0.004 0.000 0.261 13 L C 0.267 177.158 176.870 0.034 0.000 1.153 13 L CA -0.223 54.600 54.840 -0.029 0.000 0.808 13 L CB 0.355 42.377 42.059 -0.062 0.000 1.126 13 L HN 0.631 nan 8.230 nan 0.000 0.460 14 N N 1.872 120.579 118.700 0.011 0.000 2.415 14 N HA 0.133 4.871 4.740 -0.004 0.000 0.250 14 N C -0.278 175.272 175.510 0.067 0.000 1.127 14 N CA 0.054 53.131 53.050 0.044 0.000 0.945 14 N CB 0.219 38.651 38.487 -0.092 0.000 1.196 14 N HN 0.402 nan 8.380 nan 0.000 0.499 15 L N 2.772 124.047 121.223 0.086 0.000 3.110 15 L HA 0.546 4.883 4.340 -0.004 0.000 0.266 15 L C 0.869 177.785 176.870 0.078 0.000 1.257 15 L CA 0.141 55.027 54.840 0.077 0.000 1.038 15 L CB -0.039 42.058 42.059 0.064 0.000 1.395 15 L HN 0.849 nan 8.230 nan 0.000 0.566 16 G N -2.123 106.739 108.800 0.103 0.000 2.525 16 G HA2 0.396 4.354 3.960 -0.004 0.000 0.685 16 G HA3 0.396 4.354 3.960 -0.004 0.000 0.685 16 G C 0.218 175.151 174.900 0.054 0.000 1.290 16 G CA -0.484 44.665 45.100 0.082 0.000 0.915 16 G HN 0.730 nan 8.290 nan 0.000 0.548 17 G N -0.130 108.675 108.800 0.009 0.000 2.578 17 G HA2 -0.180 3.778 3.960 -0.004 0.000 0.275 17 G HA3 -0.180 3.778 3.960 -0.004 0.000 0.275 17 G C 0.216 175.043 174.900 -0.120 0.000 1.271 17 G CA 0.443 45.519 45.100 -0.040 0.000 0.941 17 G HN 1.721 nan 8.290 nan 0.000 0.564 18 N N 1.771 120.387 118.700 -0.140 0.000 2.402 18 N HA 0.292 5.030 4.740 -0.004 0.000 0.259 18 N C 0.275 175.700 175.510 -0.141 0.000 1.167 18 N CA 0.608 53.515 53.050 -0.238 0.000 0.949 18 N CB -0.014 38.380 38.487 -0.155 0.000 1.212 18 N HN 0.558 nan 8.380 nan 0.000 0.493 19 Y N 0.899 121.181 120.300 -0.030 0.000 2.397 19 Y HA 0.454 5.002 4.550 -0.003 0.000 0.335 19 Y C -2.069 173.802 175.900 -0.048 0.000 1.213 19 Y CA -2.433 55.645 58.100 -0.037 0.000 1.391 19 Y CB -0.536 37.891 38.460 -0.055 0.000 1.293 19 Y HN 0.347 nan 8.280 nan 0.000 0.557 20 P HA 0.317 nan 4.420 nan 0.000 0.275 20 P C -1.064 176.241 177.300 0.009 0.000 1.228 20 P CA -0.298 62.843 63.100 0.069 0.000 0.786 20 P CB 0.992 32.766 31.700 0.123 0.000 0.927 21 L N 2.748 123.857 121.223 -0.191 0.000 2.381 21 L HA 0.546 4.884 4.340 -0.004 0.000 0.268 21 L C -0.920 175.687 176.870 -0.440 0.000 0.997 21 L CA -0.807 53.913 54.840 -0.199 0.000 0.818 21 L CB 1.586 43.605 42.059 -0.067 0.000 1.310 21 L HN 0.360 nan 8.230 nan 0.000 0.416 22 Y N -0.596 119.688 120.300 -0.026 0.000 2.492 22 Y HA 0.457 5.005 4.550 -0.004 0.000 0.346 22 Y C 0.417 176.385 175.900 0.113 0.000 0.997 22 Y CA -0.986 57.201 58.100 0.146 0.000 1.025 22 Y CB 2.357 41.017 38.460 0.333 0.000 1.263 22 Y HN 0.554 nan 8.280 nan 0.000 0.454 23 T N 0.016 114.765 114.554 0.324 0.000 2.899 23 T HA 0.698 5.046 4.350 -0.004 0.000 0.284 23 T C -0.362 174.502 174.700 0.274 0.000 1.004 23 T CA -0.635 61.627 62.100 0.269 0.000 1.043 23 T CB 0.844 69.860 68.868 0.247 0.000 1.013 23 T HN 0.475 nan 8.240 nan 0.000 0.518 24 I N 1.954 122.661 120.570 0.229 0.000 2.359 24 I HA 0.291 4.458 4.170 -0.004 0.000 0.284 24 I C -0.177 175.997 176.117 0.095 0.000 1.018 24 I CA -0.756 60.602 61.300 0.098 0.000 1.173 24 I CB 1.412 39.507 38.000 0.159 0.000 1.326 24 I HN 0.543 nan 8.210 nan 0.000 0.462 25 Q N 3.623 123.432 119.800 0.015 0.000 2.256 25 Q HA 0.326 4.664 4.340 -0.004 0.000 0.257 25 Q C -0.054 175.900 176.000 -0.077 0.000 0.936 25 Q CA -0.197 55.617 55.803 0.018 0.000 0.903 25 Q CB 1.944 30.700 28.738 0.030 0.000 1.263 25 Q HN 0.629 nan 8.270 nan 0.000 0.440 26 S N 1.463 117.115 115.700 -0.079 0.000 2.533 26 S HA 0.297 4.764 4.470 -0.004 0.000 0.282 26 S C 0.288 174.770 174.600 -0.196 0.000 1.304 26 S CA 0.141 58.176 58.200 -0.275 0.000 1.063 26 S CB 0.355 63.452 63.200 -0.172 0.000 0.881 26 S HN 0.676 nan 8.310 nan 0.000 0.493 27 A N 4.289 126.954 122.820 -0.258 0.000 2.462 27 A HA 0.611 4.929 4.320 -0.004 0.000 0.261 27 A C 0.886 178.393 177.584 -0.128 0.000 1.323 27 A CA 0.086 52.026 52.037 -0.162 0.000 0.913 27 A CB -0.670 18.234 19.000 -0.160 0.000 1.028 27 A HN 1.148 nan 8.150 nan 0.000 0.511 28 A N 0.531 123.279 122.820 -0.121 0.000 2.425 28 A HA 0.477 4.795 4.320 -0.004 0.000 0.249 28 A C 1.495 179.052 177.584 -0.045 0.000 1.084 28 A CA -0.018 51.984 52.037 -0.058 0.000 0.781 28 A CB -0.161 18.826 19.000 -0.022 0.000 1.019 28 A HN 0.900 nan 8.150 nan 0.000 0.490 29 I N 1.090 121.636 120.570 -0.040 0.000 2.074 29 I HA -0.241 3.927 4.170 -0.004 0.000 0.238 29 I C 1.736 177.786 176.117 -0.112 0.000 1.037 29 I CA 2.463 63.724 61.300 -0.063 0.000 1.301 29 I CB -0.976 37.002 38.000 -0.037 0.000 1.016 29 I HN 0.523 nan 8.210 nan 0.000 0.400 30 G N -0.717 108.038 108.800 -0.075 0.000 2.453 30 G HA2 0.258 4.216 3.960 -0.004 0.000 0.215 30 G HA3 0.258 4.216 3.960 -0.004 0.000 0.215 30 G C 0.255 174.904 174.900 -0.417 0.000 1.147 30 G CA 0.236 45.263 45.100 -0.122 0.000 0.802 30 G HN 0.454 nan 8.290 nan 0.000 0.535 31 F N -2.118 117.834 119.950 0.002 0.000 2.765 31 F HA 0.358 4.883 4.527 -0.004 0.000 0.313 31 F C 0.479 176.281 175.800 0.003 0.000 1.136 31 F CA -1.259 56.743 58.000 0.005 0.000 0.952 31 F CB 1.074 40.081 39.000 0.011 0.000 1.268 31 F HN -0.066 nan 8.300 nan 0.000 0.441 32 R N 1.708 122.325 120.500 0.195 0.000 2.171 32 R HA 0.786 5.124 4.340 -0.004 0.000 0.171 32 R C 0.485 176.854 176.300 0.115 0.000 1.662 32 R CA 0.583 56.748 56.100 0.108 0.000 1.323 32 R CB -0.508 29.815 30.300 0.039 0.000 1.180 32 R HN 1.555 nan 8.270 nan 0.000 0.474 33 G N -0.024 108.838 108.800 0.103 0.000 2.719 33 G HA2 0.160 4.118 3.960 -0.004 0.000 0.686 33 G HA3 0.160 4.118 3.960 -0.004 0.000 0.686 33 G C -0.155 174.778 174.900 0.055 0.000 1.201 33 G CA -0.409 44.730 45.100 0.064 0.000 0.768 33 G HN 0.617 nan 8.290 nan 0.000 0.629 34 G N -0.161 108.665 108.800 0.042 0.000 2.476 34 G HA2 0.693 4.651 3.960 -0.004 0.000 0.286 34 G HA3 0.693 4.651 3.960 -0.004 0.000 0.286 34 G C 0.226 175.147 174.900 0.034 0.000 1.177 34 G CA -0.759 44.384 45.100 0.072 0.000 0.870 34 G HN 0.927 nan 8.290 nan 0.000 0.528 35 L N 0.693 122.000 121.223 0.140 0.000 2.456 35 L HA 0.468 4.806 4.340 -0.004 0.000 0.272 35 L C 0.892 177.818 176.870 0.094 0.000 1.189 35 L CA 0.665 55.603 54.840 0.164 0.000 0.846 35 L CB 1.147 43.452 42.059 0.411 0.000 1.111 35 L HN 0.607 nan 8.230 nan 0.000 0.475 36 S N -0.009 115.653 115.700 -0.064 0.000 2.757 36 S HA 0.754 5.221 4.470 -0.004 0.000 0.285 36 S C -1.014 173.552 174.600 -0.058 0.000 1.196 36 S CA -0.054 58.009 58.200 -0.228 0.000 0.856 36 S CB 1.360 64.454 63.200 -0.177 0.000 1.212 36 S HN 0.748 nan 8.310 nan 0.000 0.516 37 T N 0.791 115.327 114.554 -0.030 0.000 2.856 37 T HA 0.742 5.090 4.350 -0.004 0.000 0.283 37 T C -0.925 173.831 174.700 0.093 0.000 1.008 37 T CA -0.683 61.445 62.100 0.047 0.000 0.997 37 T CB 0.885 69.679 68.868 -0.123 0.000 0.992 37 T HN 0.452 nan 8.240 nan 0.000 0.454 38 L N 2.804 124.028 121.223 0.002 0.000 2.325 38 L HA 0.478 4.816 4.340 -0.004 0.000 0.281 38 L C 0.741 177.618 176.870 0.011 0.000 1.004 38 L CA -1.088 53.680 54.840 -0.120 0.000 0.823 38 L CB 1.554 43.459 42.059 -0.257 0.000 1.236 38 L HN 0.617 nan 8.230 nan 0.000 0.415 39 R N 2.587 123.072 120.500 -0.026 0.000 2.523 39 R HA -0.098 4.240 4.340 -0.004 0.000 0.281 39 R C 0.563 176.867 176.300 0.006 0.000 0.969 39 R CA 0.436 56.517 56.100 -0.030 0.000 1.093 39 R CB 0.890 31.169 30.300 -0.035 0.000 0.917 39 R HN 0.584 nan 8.270 nan 0.000 0.408 40 K N 1.099 121.432 120.400 -0.112 0.000 2.274 40 K HA 0.004 4.321 4.320 -0.004 0.000 0.219 40 K C -0.243 176.291 176.600 -0.110 0.000 1.058 40 K CA 0.418 56.604 56.287 -0.167 0.000 0.920 40 K CB 0.573 32.709 32.500 -0.606 0.000 1.124 40 K HN 0.528 nan 8.250 nan 0.000 0.464 41 D N -1.988 118.325 120.400 -0.146 0.000 2.722 41 D HA 0.396 5.034 4.640 -0.004 0.000 0.231 41 D C -0.726 175.490 176.300 -0.140 0.000 1.218 41 D CA 0.510 54.445 54.000 -0.108 0.000 0.753 41 D CB 1.613 42.357 40.800 -0.093 0.000 1.471 41 D HN 0.460 nan 8.370 nan 0.000 0.455 42 A N 0.942 123.696 122.820 -0.109 0.000 5.395 42 A HA -0.341 3.977 4.320 -0.004 0.000 0.324 42 A C 1.640 179.092 177.584 -0.220 0.000 1.813 42 A CA 1.654 53.593 52.037 -0.162 0.000 0.714 42 A CB -1.992 16.844 19.000 -0.273 0.000 1.374 42 A HN 1.162 nan 8.150 nan 0.000 0.390 43 c N 0.876 119.242 118.600 -0.390 0.000 2.578 43 c HA 0.498 5.066 4.570 -0.004 0.000 0.285 43 c C 0.995 174.953 174.090 -0.221 0.000 1.297 43 c CA 0.622 56.777 56.329 -0.290 0.000 1.690 43 c CB -1.930 40.361 42.510 -0.365 0.000 1.773 43 c HN 0.589 nan 8.230 nan 0.000 0.594 44 K N 1.180 121.446 120.400 -0.224 0.000 2.164 44 K HA 0.536 4.854 4.320 -0.004 0.000 0.258 44 K C -0.550 175.924 176.600 -0.209 0.000 0.951 44 K CA 0.069 56.232 56.287 -0.207 0.000 0.844 44 K CB 1.006 33.362 32.500 -0.239 0.000 1.099 44 K HN 0.166 nan 8.250 nan 0.000 0.435 45 S N 1.427 117.007 115.700 -0.199 0.000 2.599 45 S HA 0.421 4.888 4.470 -0.004 0.000 0.287 45 S C -1.582 172.872 174.600 -0.243 0.000 1.105 45 S CA -0.633 57.460 58.200 -0.178 0.000 0.899 45 S CB 0.622 63.786 63.200 -0.060 0.000 1.100 45 S HN 0.429 nan 8.310 nan 0.000 0.482 46 Y N 0.931 121.194 120.300 -0.061 0.000 2.316 46 Y HA 0.331 4.879 4.550 -0.003 0.000 0.331 46 Y C 0.293 176.190 175.900 -0.006 0.000 1.083 46 Y CA -0.665 57.407 58.100 -0.047 0.000 1.206 46 Y CB 0.451 38.895 38.460 -0.028 0.000 1.195 46 Y HN 0.239 nan 8.280 nan 0.000 0.497 47 V N 5.924 125.881 119.914 0.071 0.000 2.446 47 V HA 0.062 4.180 4.120 -0.004 0.000 0.276 47 V C -0.421 175.760 176.094 0.144 0.000 1.030 47 V CA -0.198 62.097 62.300 -0.007 0.000 1.033 47 V CB -1.327 30.215 31.823 -0.470 0.000 0.993 47 V HN 0.739 nan 8.190 nan 0.000 0.477 48 Y N 1.775 122.069 120.300 -0.009 0.000 2.638 48 Y HA 0.679 5.226 4.550 -0.004 0.000 0.339 48 Y C -0.319 175.598 175.900 0.028 0.000 1.084 48 Y CA -1.400 56.695 58.100 -0.008 0.000 1.068 48 Y CB 1.632 40.091 38.460 -0.001 0.000 1.294 48 Y HN 0.496 nan 8.280 nan 0.000 0.480 49 E N 2.332 122.329 120.200 -0.338 0.000 2.152 49 E HA 0.505 4.853 4.350 -0.004 0.000 0.285 49 E C -0.459 175.718 176.600 -0.705 0.000 1.043 49 E CA -0.531 55.660 56.400 -0.350 0.000 0.839 49 E CB 0.928 30.625 29.700 -0.006 0.000 1.069 49 E HN 0.851 nan 8.360 nan 0.000 0.399 50 A N 6.182 128.582 122.820 -0.699 0.000 2.466 50 A HA 0.247 4.565 4.320 -0.004 0.000 0.238 50 A C -2.103 175.398 177.584 -0.138 0.000 1.074 50 A CA -1.100 50.657 52.037 -0.467 0.000 0.774 50 A CB -0.166 18.697 19.000 -0.230 0.000 1.015 50 A HN 0.544 nan 8.150 nan 0.000 0.498 51 P HA 0.088 nan 4.420 nan 0.000 0.269 51 P C -0.477 176.820 177.300 -0.004 0.000 1.217 51 P CA 0.062 63.167 63.100 0.008 0.000 0.783 51 P CB 0.232 31.948 31.700 0.026 0.000 0.898 52 E N -0.094 120.092 120.200 -0.025 0.000 2.414 52 E HA 0.129 4.477 4.350 -0.004 0.000 0.263 52 E C 1.018 177.616 176.600 -0.004 0.000 1.000 52 E CA 0.974 57.367 56.400 -0.012 0.000 0.914 52 E CB -0.391 29.212 29.700 -0.161 0.000 0.948 52 E HN 0.635 nan 8.360 nan 0.000 0.444 53 T N 0.769 115.354 114.554 0.051 0.000 6.412 53 T HA -0.234 4.114 4.350 -0.004 0.000 0.279 53 T C -0.137 174.584 174.700 0.036 0.000 2.177 53 T CA 1.240 63.367 62.100 0.045 0.000 3.599 53 T CB -1.025 67.854 68.868 0.018 0.000 1.259 53 T HN 0.640 nan 8.240 nan 0.000 1.146 54 D N 1.794 122.212 120.400 0.030 0.000 2.264 54 D HA 0.293 4.931 4.640 -0.004 0.000 0.250 54 D C 0.610 176.934 176.300 0.040 0.000 1.113 54 D CA -0.564 53.454 54.000 0.029 0.000 0.871 54 D CB 0.809 41.620 40.800 0.018 0.000 1.167 54 D HN 0.523 nan 8.370 nan 0.000 0.447 55 R N 2.398 122.929 120.500 0.053 0.000 2.543 55 R HA 0.472 4.810 4.340 -0.004 0.000 0.277 55 R C 0.704 177.043 176.300 0.064 0.000 1.074 55 R CA -0.697 55.452 56.100 0.082 0.000 1.076 55 R CB -0.182 30.185 30.300 0.112 0.000 0.993 55 R HN 0.370 nan 8.270 nan 0.000 0.459 56 G N 1.731 110.584 108.800 0.088 0.000 2.580 56 G HA2 0.419 4.377 3.960 -0.004 0.000 0.278 56 G HA3 0.419 4.377 3.960 -0.004 0.000 0.278 56 G C -0.209 174.722 174.900 0.052 0.000 1.212 56 G CA -0.963 44.175 45.100 0.064 0.000 0.939 56 G HN 0.409 nan 8.290 nan 0.000 0.513 57 L N 1.018 122.236 121.223 -0.008 0.000 2.375 57 L HA 0.301 4.639 4.340 -0.004 0.000 0.271 57 L C -1.923 174.971 176.870 0.039 0.000 1.107 57 L CA -1.704 53.089 54.840 -0.078 0.000 0.806 57 L CB 1.815 43.651 42.059 -0.373 0.000 1.146 57 L HN 0.273 nan 8.230 nan 0.000 0.447 58 P HA 0.138 nan 4.420 nan 0.000 0.276 58 P C -1.125 176.130 177.300 -0.074 0.000 1.230 58 P CA -0.161 62.735 63.100 -0.341 0.000 0.776 58 P CB 0.957 32.130 31.700 -0.878 0.000 0.888 59 V N 2.806 122.600 119.914 -0.201 0.000 2.540 59 V HA 0.702 4.820 4.120 -0.004 0.000 0.302 59 V C 0.664 176.227 176.094 -0.884 0.000 1.035 59 V CA -0.626 61.374 62.300 -0.500 0.000 0.873 59 V CB 1.904 33.337 31.823 -0.649 0.000 0.992 59 V HN 0.692 nan 8.190 nan 0.000 0.428 60 G N 2.526 110.786 108.800 -0.901 0.000 2.389 60 G HA2 0.702 4.659 3.960 -0.004 0.000 0.328 60 G HA3 0.702 4.659 3.960 -0.004 0.000 0.328 60 G C -1.345 172.929 174.900 -1.044 0.000 1.133 60 G CA -0.302 44.227 45.100 -0.951 0.000 0.891 60 G HN 0.369 nan 8.290 nan 0.000 0.485 61 F N 1.223 120.928 119.950 -0.409 0.000 2.467 61 F HA 0.646 5.171 4.527 -0.004 0.000 0.336 61 F C 0.669 176.326 175.800 -0.240 0.000 1.123 61 F CA -1.006 56.747 58.000 -0.412 0.000 0.964 61 F CB 2.298 40.940 39.000 -0.598 0.000 1.136 61 F HN 0.564 nan 8.300 nan 0.000 0.447 62 S N 1.635 117.393 115.700 0.096 0.000 2.627 62 S HA 1.014 5.481 4.470 -0.004 0.000 0.283 62 S C -1.017 173.794 174.600 0.352 0.000 1.127 62 S CA -0.597 57.675 58.200 0.120 0.000 0.863 62 S CB 2.211 65.395 63.200 -0.027 0.000 1.121 62 S HN 1.105 nan 8.310 nan 0.000 0.479 63 A N 0.749 123.768 122.820 0.332 0.000 2.588 63 A HA 0.852 5.170 4.320 -0.004 0.000 0.290 63 A C -0.244 177.522 177.584 0.305 0.000 1.136 63 A CA -0.801 51.488 52.037 0.420 0.000 0.681 63 A CB 0.924 20.200 19.000 0.459 0.000 1.282 63 A HN 0.902 nan 8.150 nan 0.000 0.421 64 S N 0.337 116.205 115.700 0.280 0.000 2.579 64 S HA 0.481 4.949 4.470 -0.004 0.000 0.275 64 S C 0.964 175.695 174.600 0.219 0.000 1.345 64 S CA 0.179 58.536 58.200 0.261 0.000 1.031 64 S CB 0.655 64.030 63.200 0.292 0.000 0.892 64 S HN 1.723 nan 8.310 nan 0.000 0.529 65 A N 1.880 124.803 122.820 0.172 0.000 2.614 65 A HA 0.339 4.657 4.320 -0.004 0.000 0.231 65 A C 1.470 179.128 177.584 0.122 0.000 1.076 65 A CA 0.816 52.930 52.037 0.129 0.000 0.767 65 A CB -0.798 18.263 19.000 0.102 0.000 1.012 65 A HN 2.053 nan 8.150 nan 0.000 0.512 66 T N -2.314 112.295 114.554 0.091 0.000 7.058 66 T HA -0.235 4.113 4.350 -0.004 0.000 0.289 66 T C 0.609 175.357 174.700 0.080 0.000 2.142 66 T CA 1.499 63.640 62.100 0.067 0.000 3.531 66 T CB -2.442 66.450 68.868 0.039 0.000 1.423 66 T HN 2.286 nan 8.240 nan 0.000 1.040 67 S N 2.258 118.033 115.700 0.124 0.000 2.562 67 S HA 0.459 4.927 4.470 -0.004 0.000 0.281 67 S C 0.538 175.200 174.600 0.104 0.000 1.333 67 S CA 0.050 58.336 58.200 0.144 0.000 1.052 67 S CB 0.656 63.984 63.200 0.215 0.000 0.884 67 S HN 0.910 nan 8.310 nan 0.000 0.506 68 Q N 4.373 124.227 119.800 0.091 0.000 2.417 68 Q HA 0.344 4.682 4.340 -0.004 0.000 0.241 68 Q C -2.250 173.783 176.000 0.056 0.000 1.008 68 Q CA -1.365 54.475 55.803 0.061 0.000 0.901 68 Q CB -0.675 28.090 28.738 0.046 0.000 1.259 68 Q HN 0.327 nan 8.270 nan 0.000 0.489 69 P HA 0.049 nan 4.420 nan 0.000 0.247 69 P C -0.729 176.559 177.300 -0.020 0.000 1.225 69 P CA 0.351 63.463 63.100 0.020 0.000 0.768 69 P CB 0.381 32.094 31.700 0.023 0.000 1.020 70 V N 0.346 120.236 119.914 -0.040 0.000 2.735 70 V HA 0.374 4.492 4.120 -0.004 0.000 0.310 70 V C -0.175 175.809 176.094 -0.182 0.000 1.061 70 V CA -1.380 60.856 62.300 -0.107 0.000 0.913 70 V CB 2.299 34.080 31.823 -0.071 0.000 1.005 70 V HN -0.067 nan 8.190 nan 0.000 0.428 71 M N 4.869 124.244 119.600 -0.373 0.000 2.217 71 M HA 0.317 4.795 4.480 -0.004 0.000 0.352 71 M C -0.395 175.763 176.300 -0.236 0.000 1.376 71 M CA 0.441 55.410 55.300 -0.552 0.000 1.107 71 M CB 0.270 32.304 32.600 -0.943 0.000 1.723 71 M HN 0.684 nan 8.290 nan 0.000 0.461 72 Q N 3.557 123.379 119.800 0.037 0.000 2.282 72 Q HA 0.411 4.748 4.340 -0.004 0.000 0.260 72 Q C -1.100 174.934 176.000 0.057 0.000 0.964 72 Q CA -1.039 54.792 55.803 0.047 0.000 0.880 72 Q CB 1.791 30.582 28.738 0.088 0.000 1.286 72 Q HN 0.611 nan 8.270 nan 0.000 0.445 73 L N 1.919 123.144 121.223 0.003 0.000 2.578 73 L HA -0.012 4.325 4.340 -0.004 0.000 0.279 73 L C 1.422 178.317 176.870 0.042 0.000 1.227 73 L CA 2.230 57.082 54.840 0.020 0.000 0.900 73 L CB -0.356 41.734 42.059 0.052 0.000 1.144 73 L HN 1.016 nan 8.230 nan 0.000 0.496 74 G N 2.405 111.232 108.800 0.046 0.000 2.234 74 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.260 74 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.260 74 G C 0.708 175.599 174.900 -0.015 0.000 0.987 74 G CA 0.418 45.534 45.100 0.027 0.000 0.625 74 G HN 0.667 nan 8.290 nan 0.000 0.532 75 S N -0.297 115.390 115.700 -0.021 0.000 2.655 75 S HA 0.759 5.227 4.470 -0.004 0.000 0.265 75 S C 0.430 174.802 174.600 -0.379 0.000 1.240 75 S CA -0.245 57.843 58.200 -0.187 0.000 0.986 75 S CB 1.031 64.132 63.200 -0.166 0.000 0.985 75 S HN 0.473 nan 8.310 nan 0.000 0.562 76 R N 0.320 120.395 120.500 -0.708 0.000 2.494 76 R HA 0.601 4.939 4.340 -0.004 0.000 0.305 76 R C -1.726 174.175 176.300 -0.665 0.000 0.959 76 R CA -0.274 55.514 56.100 -0.521 0.000 0.864 76 R CB 0.936 30.998 30.300 -0.396 0.000 1.159 76 R HN 0.522 nan 8.270 nan 0.000 0.446 77 Y N 0.114 120.683 120.300 0.448 0.000 2.553 77 Y HA 0.388 4.936 4.550 -0.003 0.000 0.347 77 Y C -0.176 176.059 175.900 0.560 0.000 1.019 77 Y CA -1.178 57.249 58.100 0.545 0.000 1.032 77 Y CB 1.691 40.382 38.460 0.385 0.000 1.284 77 Y HN 0.322 nan 8.280 nan 0.000 0.466 78 K N 1.990 122.659 120.400 0.448 0.000 2.339 78 K HA 0.384 4.701 4.320 -0.004 0.000 0.286 78 K C -1.612 175.167 176.600 0.298 0.000 1.050 78 K CA -0.116 56.232 56.287 0.102 0.000 0.956 78 K CB 0.301 32.559 32.500 -0.404 0.000 0.990 78 K HN 0.440 nan 8.250 nan 0.000 0.475 79 F N 1.937 121.743 119.950 -0.241 0.000 2.420 79 F HA 0.333 4.858 4.527 -0.003 0.000 0.342 79 F C -0.040 175.325 175.800 -0.725 0.000 1.113 79 F CA -0.717 56.869 58.000 -0.690 0.000 1.059 79 F CB 1.913 39.947 39.000 -1.609 0.000 1.128 79 F HN 0.366 nan 8.300 nan 0.000 0.475 80 S N 3.736 119.104 115.700 -0.554 0.000 2.677 80 S HA 0.498 4.966 4.470 -0.004 0.000 0.283 80 S C -0.932 173.470 174.600 -0.330 0.000 1.159 80 S CA -0.575 57.414 58.200 -0.353 0.000 1.001 80 S CB 0.716 63.735 63.200 -0.301 0.000 1.032 80 S HN 0.222 nan 8.310 nan 0.000 0.487 81 F N 2.146 122.088 119.950 -0.012 0.000 2.518 81 F HA 0.252 4.777 4.527 -0.004 0.000 0.359 81 F C 1.366 177.105 175.800 -0.102 0.000 1.118 81 F CA -0.198 57.785 58.000 -0.029 0.000 1.287 81 F CB 0.721 39.768 39.000 0.079 0.000 1.132 81 F HN 0.433 nan 8.300 nan 0.000 0.587 82 S N 6.095 121.846 115.700 0.084 0.000 2.464 82 S HA 0.656 5.124 4.470 -0.004 0.000 0.313 82 S C -0.576 174.024 174.600 0.000 0.000 1.078 82 S CA -0.657 57.552 58.200 0.016 0.000 1.096 82 S CB -0.698 62.481 63.200 -0.035 0.000 1.032 82 S HN 0.590 nan 8.310 nan 0.000 0.498 83 M N 3.135 122.754 119.600 0.032 0.000 2.465 83 M HA 0.651 5.128 4.480 -0.004 0.000 0.284 83 M C -3.110 173.198 176.300 0.014 0.000 1.212 83 M CA -1.958 53.343 55.300 0.002 0.000 0.910 83 M CB 0.958 33.545 32.600 -0.022 0.000 1.725 83 M HN 0.136 nan 8.290 nan 0.000 0.477 84 P HA 0.461 nan 4.420 nan 0.000 0.268 84 P C -1.322 175.983 177.300 0.008 0.000 1.205 84 P CA -0.417 62.689 63.100 0.009 0.000 0.771 84 P CB 1.057 32.760 31.700 0.005 0.000 0.858 85 V N 3.814 123.735 119.914 0.012 0.000 3.077 85 V HA 0.381 4.498 4.120 -0.004 0.000 0.299 85 V C -2.409 173.693 176.094 0.014 0.000 1.276 85 V CA -1.558 60.749 62.300 0.012 0.000 0.993 85 V CB 2.444 34.279 31.823 0.020 0.000 1.076 85 V HN 0.605 nan 8.190 nan 0.000 0.434 86 P HA 0.274 nan 4.420 nan 0.000 0.271 86 P C 0.773 178.094 177.300 0.034 0.000 1.216 86 P CA -0.161 62.956 63.100 0.030 0.000 0.776 86 P CB 0.901 32.628 31.700 0.045 0.000 0.881 87 L N 2.014 123.247 121.223 0.017 0.000 2.456 87 L HA -0.041 4.296 4.340 -0.004 0.000 0.224 87 L C 2.258 179.113 176.870 -0.025 0.000 1.148 87 L CA 0.565 55.388 54.840 -0.030 0.000 0.825 87 L CB -0.431 41.584 42.059 -0.074 0.000 0.937 87 L HN 0.470 nan 8.230 nan 0.000 0.450 88 I N -0.596 120.046 120.570 0.119 0.000 2.916 88 I HA -0.155 4.013 4.170 -0.004 0.000 0.267 88 I C 0.436 176.790 176.117 0.394 0.000 1.263 88 I CA 0.243 61.762 61.300 0.364 0.000 1.471 88 I CB 0.224 38.483 38.000 0.431 0.000 1.089 88 I HN 0.286 nan 8.210 nan 0.000 0.468 89 c N 1.502 120.207 118.600 0.176 0.000 2.355 89 c HA 0.363 4.931 4.570 -0.004 0.000 0.332 89 c C 0.102 174.241 174.090 0.082 0.000 1.255 89 c CA -1.021 55.363 56.329 0.091 0.000 1.792 89 c CB 0.917 43.426 42.510 -0.002 0.000 2.300 89 c HN 0.480 nan 8.230 nan 0.000 0.515 90 D N 0.437 120.884 120.400 0.079 0.000 2.539 90 D HA 0.502 5.139 4.640 -0.004 0.000 0.276 90 D C 0.560 176.890 176.300 0.049 0.000 1.206 90 D CA -0.269 53.768 54.000 0.061 0.000 1.081 90 D CB 0.431 41.273 40.800 0.070 0.000 1.142 90 D HN 0.554 nan 8.370 nan 0.000 0.595 91 T N -4.831 109.760 114.554 0.061 0.000 3.332 91 T HA 0.565 4.913 4.350 -0.004 0.000 0.304 91 T C 0.384 175.172 174.700 0.147 0.000 0.971 91 T CA -0.310 61.866 62.100 0.127 0.000 0.954 91 T CB -0.444 68.520 68.868 0.160 0.000 1.175 91 T HN 0.638 nan 8.240 nan 0.000 0.519 92 A N 1.108 123.981 122.820 0.087 0.000 2.407 92 A HA 0.541 4.859 4.320 -0.004 0.000 0.248 92 A C -0.181 177.570 177.584 0.278 0.000 1.082 92 A CA -0.513 51.584 52.037 0.101 0.000 0.785 92 A CB 0.027 19.033 19.000 0.010 0.000 1.020 92 A HN 0.505 nan 8.150 nan 0.000 0.489 93 W N 1.140 122.415 121.300 -0.042 0.000 2.184 93 W HA 0.500 5.157 4.660 -0.005 0.000 0.338 93 W C 0.710 177.341 176.519 0.187 0.000 1.257 93 W CA 0.173 57.491 57.345 -0.045 0.000 1.243 93 W CB 0.697 29.906 29.460 -0.419 0.000 1.122 93 W HN 0.949 nan 8.180 nan 0.000 0.585 94 S N 0.482 116.410 115.700 0.380 0.000 2.615 94 S HA 0.608 5.076 4.470 -0.004 0.000 0.269 94 S C -1.038 173.705 174.600 0.240 0.000 1.161 94 S CA -1.124 57.285 58.200 0.349 0.000 0.817 94 S CB 0.907 64.192 63.200 0.142 0.000 1.131 94 S HN 0.276 nan 8.310 nan 0.000 0.467 95 I N 2.105 122.751 120.570 0.127 0.000 2.517 95 I HA 0.412 4.580 4.170 -0.004 0.000 0.285 95 I C 1.160 177.265 176.117 -0.020 0.000 1.106 95 I CA 0.130 61.456 61.300 0.044 0.000 1.402 95 I CB 0.006 37.991 38.000 -0.025 0.000 1.399 95 I HN 0.846 nan 8.210 nan 0.000 0.535 96 G N 4.718 113.483 108.800 -0.058 0.000 2.451 96 G HA2 0.372 4.330 3.960 -0.004 0.000 0.303 96 G HA3 0.372 4.330 3.960 -0.004 0.000 0.303 96 G C -0.452 174.371 174.900 -0.128 0.000 1.166 96 G CA -0.621 44.412 45.100 -0.112 0.000 0.884 96 G HN 0.483 nan 8.290 nan 0.000 0.514 97 K N 0.713 121.042 120.400 -0.119 0.000 2.401 97 K HA 0.230 4.548 4.320 -0.004 0.000 0.278 97 K C 1.045 177.556 176.600 -0.149 0.000 1.018 97 K CA -0.093 56.129 56.287 -0.107 0.000 0.981 97 K CB 0.363 32.813 32.500 -0.082 0.000 0.933 97 K HN 0.583 nan 8.250 nan 0.000 0.477 98 S N 2.808 118.427 115.700 -0.135 0.000 2.563 98 S HA 0.148 4.616 4.470 -0.004 0.000 0.284 98 S C -0.332 174.183 174.600 -0.141 0.000 1.331 98 S CA -0.109 57.991 58.200 -0.167 0.000 1.047 98 S CB 0.127 63.270 63.200 -0.096 0.000 0.859 98 S HN 0.658 nan 8.310 nan 0.000 0.514 99 E N 0.377 120.476 120.200 -0.168 0.000 2.449 99 E HA 0.590 4.938 4.350 -0.004 0.000 0.278 99 E C -1.577 175.026 176.600 0.005 0.000 0.992 99 E CA -1.219 55.131 56.400 -0.083 0.000 0.807 99 E CB 1.211 30.857 29.700 -0.089 0.000 1.350 99 E HN 0.466 nan 8.360 nan 0.000 0.462 100 T N 1.132 115.708 114.554 0.036 0.000 2.797 100 T HA 0.520 4.868 4.350 -0.004 0.000 0.279 100 T C -0.959 173.782 174.700 0.069 0.000 0.991 100 T CA -0.758 61.382 62.100 0.067 0.000 0.979 100 T CB 0.478 69.366 68.868 0.033 0.000 0.943 100 T HN 0.556 nan 8.240 nan 0.000 0.444 101 N N 1.016 119.764 118.700 0.079 0.000 2.578 101 N HA 0.434 5.171 4.740 -0.004 0.000 0.282 101 N C 0.410 175.903 175.510 -0.028 0.000 1.119 101 N CA -0.055 53.018 53.050 0.038 0.000 0.948 101 N CB 0.842 39.379 38.487 0.084 0.000 1.546 101 N HN 0.910 nan 8.380 nan 0.000 0.525 102 G N 2.265 111.042 108.800 -0.039 0.000 2.147 102 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.244 102 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.244 102 G C 0.855 175.728 174.900 -0.045 0.000 1.005 102 G CA 0.341 45.408 45.100 -0.055 0.000 0.713 102 G HN 1.585 nan 8.290 nan 0.000 0.515 103 G N -1.508 107.276 108.800 -0.026 0.000 2.155 103 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.257 103 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.257 103 G C 0.226 175.113 174.900 -0.021 0.000 0.983 103 G CA 0.567 45.657 45.100 -0.017 0.000 0.676 103 G HN 1.297 nan 8.290 nan 0.000 0.528 104 I N 1.201 121.745 120.570 -0.043 0.000 2.378 104 I HA 0.433 4.601 4.170 -0.004 0.000 0.291 104 I C 0.182 176.304 176.117 0.009 0.000 0.992 104 I CA -0.493 60.760 61.300 -0.079 0.000 1.154 104 I CB 1.679 39.518 38.000 -0.268 0.000 1.315 104 I HN 0.012 nan 8.210 nan 0.000 0.448 105 S N 7.675 123.397 115.700 0.036 0.000 2.429 105 S HA 0.765 5.233 4.470 -0.004 0.000 0.302 105 S C -0.479 174.194 174.600 0.122 0.000 1.115 105 S CA -0.503 57.755 58.200 0.098 0.000 1.095 105 S CB 0.582 63.815 63.200 0.055 0.000 0.987 105 S HN 0.528 nan 8.310 nan 0.000 0.474 106 F N 0.274 120.043 119.950 -0.302 0.000 2.741 106 F HA 0.512 5.038 4.527 -0.002 0.000 0.313 106 F C -1.282 174.368 175.800 -0.250 0.000 1.153 106 F CA -1.470 56.272 58.000 -0.430 0.000 0.931 106 F CB 1.156 39.430 39.000 -1.210 0.000 1.335 106 F HN 0.204 nan 8.300 nan 0.000 0.460 107 Q N 3.348 122.974 119.800 -0.289 0.000 2.377 107 Q HA 0.356 4.694 4.340 -0.004 0.000 0.249 107 Q C -2.549 173.196 176.000 -0.426 0.000 1.005 107 Q CA -1.994 53.607 55.803 -0.337 0.000 0.912 107 Q CB 1.290 29.963 28.738 -0.109 0.000 1.223 107 Q HN 0.253 nan 8.270 nan 0.000 0.459 108 P HA 0.145 nan 4.420 nan 0.000 0.276 108 P C -0.482 176.766 177.300 -0.087 0.000 1.252 108 P CA -0.433 62.433 63.100 -0.390 0.000 0.802 108 P CB 0.989 32.476 31.700 -0.355 0.000 1.035 109 I N 1.503 122.091 120.570 0.029 0.000 2.371 109 I HA 0.196 4.364 4.170 -0.004 0.000 0.290 109 I C 1.359 177.419 176.117 -0.096 0.000 1.028 109 I CA 0.103 61.407 61.300 0.007 0.000 1.345 109 I CB 0.071 38.050 38.000 -0.034 0.000 1.407 109 I HN 0.412 nan 8.210 nan 0.000 0.501 110 T N 2.616 117.108 114.554 -0.103 0.000 2.938 110 T HA 0.916 5.264 4.350 -0.004 0.000 0.285 110 T C -0.388 174.220 174.700 -0.153 0.000 1.028 110 T CA -0.885 61.121 62.100 -0.158 0.000 1.005 110 T CB 2.367 71.120 68.868 -0.190 0.000 1.157 110 T HN 0.732 nan 8.240 nan 0.000 0.550 111 A N -0.214 122.546 122.820 -0.100 0.000 2.408 111 A HA 0.875 5.193 4.320 -0.004 0.000 0.295 111 A C 0.274 177.882 177.584 0.040 0.000 1.040 111 A CA -0.175 51.876 52.037 0.024 0.000 0.707 111 A CB 0.728 19.821 19.000 0.155 0.000 1.235 111 A HN 2.387 nan 8.150 nan 0.000 0.418 112 G N 1.183 110.018 108.800 0.059 0.000 2.712 112 G HA2 0.444 4.402 3.960 -0.004 0.000 0.686 112 G HA3 0.444 4.402 3.960 -0.004 0.000 0.686 112 G C -1.242 173.614 174.900 -0.073 0.000 1.181 112 G CA 0.037 45.141 45.100 0.007 0.000 0.762 112 G HN 1.322 nan 8.290 nan 0.000 0.641 113 D N -0.786 119.552 120.400 -0.104 0.000 2.710 113 D HA 0.406 5.044 4.640 -0.004 0.000 0.276 113 D C -0.530 175.635 176.300 -0.225 0.000 1.267 113 D CA -0.559 53.317 54.000 -0.207 0.000 0.772 113 D CB 0.546 41.274 40.800 -0.120 0.000 1.299 113 D HN 0.414 nan 8.370 nan 0.000 0.421 114 Y N 2.022 122.173 120.300 -0.248 0.000 2.805 114 Y HA -0.020 4.527 4.550 -0.004 0.000 0.331 114 Y C 1.832 177.400 175.900 -0.553 0.000 1.241 114 Y CA 0.238 58.049 58.100 -0.482 0.000 1.546 114 Y CB -0.185 37.682 38.460 -0.988 0.000 1.248 114 Y HN 0.316 nan 8.280 nan 0.000 0.559 115 F N 1.985 121.836 119.950 -0.166 0.000 2.192 115 F HA -0.298 4.228 4.527 -0.001 0.000 0.301 115 F C 1.618 177.396 175.800 -0.038 0.000 1.079 115 F CA 1.135 59.100 58.000 -0.059 0.000 1.303 115 F CB -1.494 37.529 39.000 0.038 0.000 1.024 115 F HN 0.517 nan 8.300 nan 0.000 0.494 116 Y N -0.159 119.528 120.300 -1.021 0.000 2.571 116 Y HA 0.226 4.772 4.550 -0.006 0.000 0.294 116 Y C 1.650 177.388 175.900 -0.271 0.000 1.141 116 Y CA 0.179 57.796 58.100 -0.805 0.000 1.308 116 Y CB -1.369 36.525 38.460 -0.944 0.000 1.002 116 Y HN 0.207 nan 8.280 nan 0.000 0.551 117 L N 0.548 121.614 121.223 -0.263 0.000 2.418 117 L HA -0.029 4.309 4.340 -0.004 0.000 0.218 117 L C 0.767 177.635 176.870 -0.003 0.000 1.125 117 L CA 0.870 55.676 54.840 -0.056 0.000 0.835 117 L CB -0.580 41.426 42.059 -0.089 0.000 0.953 117 L HN 0.316 nan 8.230 nan 0.000 0.454 118 N N 1.018 119.725 118.700 0.011 0.000 2.721 118 N HA -0.199 4.539 4.740 -0.004 0.000 0.249 118 N C -0.540 175.076 175.510 0.176 0.000 1.072 118 N CA 0.258 53.387 53.050 0.132 0.000 0.710 118 N CB -1.019 37.559 38.487 0.152 0.000 0.993 118 N HN 0.275 nan 8.380 nan 0.000 0.547 119 N N 0.825 119.589 118.700 0.107 0.000 2.488 119 N HA 0.532 5.269 4.740 -0.004 0.000 0.274 119 N C -0.372 175.256 175.510 0.197 0.000 1.111 119 N CA 0.303 53.383 53.050 0.049 0.000 0.974 119 N CB 0.282 38.768 38.487 -0.002 0.000 1.089 119 N HN 0.361 nan 8.380 nan 0.000 0.465 120 F N -2.009 117.877 119.950 -0.106 0.000 2.744 120 F HA 0.547 5.074 4.527 -0.001 0.000 0.311 120 F C -0.738 174.934 175.800 -0.214 0.000 1.144 120 F CA -1.071 56.851 58.000 -0.130 0.000 0.938 120 F CB 0.516 39.392 39.000 -0.207 0.000 1.292 120 F HN 0.123 nan 8.300 nan 0.000 0.444 121 S N -0.418 115.267 115.700 -0.025 0.000 2.767 121 S HA 0.618 5.086 4.470 -0.004 0.000 0.300 121 S C -1.886 172.539 174.600 -0.292 0.000 1.123 121 S CA -0.651 57.385 58.200 -0.274 0.000 0.992 121 S CB 1.240 64.267 63.200 -0.288 0.000 1.138 121 S HN 0.633 nan 8.310 nan 0.000 0.550 122 W N 1.127 122.215 121.300 -0.353 0.000 2.471 122 W HA 0.592 5.248 4.660 -0.006 0.000 0.318 122 W C -1.259 174.954 176.519 -0.510 0.000 1.034 122 W CA -0.452 56.766 57.345 -0.212 0.000 1.224 122 W CB 0.612 29.945 29.460 -0.213 0.000 1.335 122 W HN 0.408 nan 8.180 nan 0.000 0.452 123 F N 1.851 121.789 119.950 -0.020 0.000 2.458 123 F HA 0.417 4.942 4.527 -0.003 0.000 0.330 123 F C 0.295 176.069 175.800 -0.043 0.000 1.082 123 F CA -1.131 56.718 58.000 -0.251 0.000 0.995 123 F CB 1.718 40.111 39.000 -1.011 0.000 1.170 123 F HN 0.184 nan 8.300 nan 0.000 0.478 124 E N 1.461 121.755 120.200 0.155 0.000 2.210 124 E HA 0.690 5.038 4.350 -0.004 0.000 0.266 124 E C -1.457 175.264 176.600 0.202 0.000 0.883 124 E CA -0.979 55.508 56.400 0.145 0.000 0.761 124 E CB 1.666 31.400 29.700 0.057 0.000 1.156 124 E HN 0.733 nan 8.360 nan 0.000 0.412 125 A N 4.950 127.877 122.820 0.177 0.000 2.289 125 A HA 0.501 4.819 4.320 -0.004 0.000 0.298 125 A C -0.336 177.326 177.584 0.131 0.000 1.208 125 A CA -0.419 51.700 52.037 0.136 0.000 0.845 125 A CB 0.503 19.429 19.000 -0.123 0.000 1.125 125 A HN 0.669 nan 8.150 nan 0.000 0.517 126 R N 1.445 122.078 120.500 0.222 0.000 2.664 126 R HA 0.511 4.849 4.340 -0.004 0.000 0.286 126 R C 0.301 176.799 176.300 0.330 0.000 0.967 126 R CA -0.372 55.857 56.100 0.215 0.000 0.933 126 R CB 1.906 32.303 30.300 0.162 0.000 1.146 126 R HN 0.905 nan 8.270 nan 0.000 0.468 127 S N 0.554 116.411 115.700 0.262 0.000 2.593 127 S HA 0.276 4.744 4.470 -0.004 0.000 0.269 127 S C 0.124 174.786 174.600 0.103 0.000 1.334 127 S CA -0.278 58.055 58.200 0.222 0.000 1.015 127 S CB 1.449 64.740 63.200 0.152 0.000 0.912 127 S HN 0.484 nan 8.310 nan 0.000 0.541 128 T N 0.814 115.367 114.554 -0.001 0.000 2.888 128 T HA 0.384 4.732 4.350 -0.004 0.000 0.288 128 T C 0.806 175.487 174.700 -0.032 0.000 1.063 128 T CA -0.727 61.364 62.100 -0.015 0.000 1.010 128 T CB 1.561 70.392 68.868 -0.062 0.000 1.214 128 T HN 0.674 nan 8.240 nan 0.000 0.533 129 E N 1.116 121.306 120.200 -0.016 0.000 2.209 129 E HA -0.109 4.239 4.350 -0.004 0.000 0.196 129 E C 0.591 177.167 176.600 -0.041 0.000 0.993 129 E CA 1.088 57.476 56.400 -0.019 0.000 0.819 129 E CB 0.070 29.763 29.700 -0.012 0.000 0.745 129 E HN 0.717 nan 8.360 nan 0.000 0.477 130 E N 0.619 120.776 120.200 -0.071 0.000 2.171 130 E HA 0.318 4.666 4.350 -0.004 0.000 0.271 130 E C -0.202 176.308 176.600 -0.150 0.000 0.916 130 E CA -0.643 55.704 56.400 -0.089 0.000 0.774 130 E CB 1.283 30.936 29.700 -0.078 0.000 1.128 130 E HN -0.166 nan 8.360 nan 0.000 0.403 131 T N 0.609 115.096 114.554 -0.112 0.000 2.930 131 T HA 0.371 4.719 4.350 -0.004 0.000 0.306 131 T C 1.152 175.750 174.700 -0.171 0.000 1.045 131 T CA 0.476 62.500 62.100 -0.126 0.000 1.134 131 T CB 0.587 69.432 68.868 -0.039 0.000 0.961 131 T HN 1.113 nan 8.240 nan 0.000 0.545 132 G N 1.643 110.299 108.800 -0.240 0.000 2.155 132 G HA2 -0.169 3.788 3.960 -0.004 0.000 0.257 132 G HA3 -0.169 3.788 3.960 -0.004 0.000 0.257 132 G C 0.014 174.698 174.900 -0.360 0.000 0.983 132 G CA 0.105 45.116 45.100 -0.149 0.000 0.676 132 G HN 1.274 nan 8.290 nan 0.000 0.528 133 V N 0.167 119.628 119.914 -0.756 0.000 2.531 133 V HA 0.758 4.876 4.120 -0.004 0.000 0.301 133 V C -0.526 175.147 176.094 -0.700 0.000 1.034 133 V CA -1.052 60.944 62.300 -0.505 0.000 0.865 133 V CB 1.453 33.121 31.823 -0.258 0.000 0.995 133 V HN 0.278 nan 8.190 nan 0.000 0.424 134 Y N 1.934 122.237 120.300 0.005 0.000 2.576 134 Y HA 0.610 5.158 4.550 -0.003 0.000 0.346 134 Y C 0.078 175.989 175.900 0.018 0.000 1.018 134 Y CA -1.151 56.981 58.100 0.052 0.000 1.050 134 Y CB 2.050 40.606 38.460 0.160 0.000 1.280 134 Y HN 0.401 nan 8.280 nan 0.000 0.474 135 K N 1.917 122.458 120.400 0.236 0.000 2.159 135 K HA 0.583 4.901 4.320 -0.004 0.000 0.266 135 K C -1.179 175.568 176.600 0.245 0.000 0.975 135 K CA -0.513 55.879 56.287 0.176 0.000 0.865 135 K CB 1.156 33.739 32.500 0.137 0.000 1.087 135 K HN 0.489 nan 8.250 nan 0.000 0.446 136 L N 2.106 123.491 121.223 0.270 0.000 2.375 136 L HA 0.581 4.918 4.340 -0.004 0.000 0.271 136 L C 0.001 177.023 176.870 0.254 0.000 1.107 136 L CA -0.605 54.418 54.840 0.305 0.000 0.806 136 L CB 1.429 43.721 42.059 0.388 0.000 1.146 136 L HN 0.666 nan 8.230 nan 0.000 0.447 137 A N 1.751 124.704 122.820 0.222 0.000 2.454 137 A HA 0.887 5.205 4.320 -0.004 0.000 0.302 137 A C -0.980 176.638 177.584 0.057 0.000 1.079 137 A CA -0.551 51.570 52.037 0.139 0.000 0.731 137 A CB 1.802 20.854 19.000 0.087 0.000 1.299 137 A HN 0.731 nan 8.150 nan 0.000 0.413 138 A N 0.609 123.398 122.820 -0.050 0.000 2.304 138 A HA 0.637 4.955 4.320 -0.004 0.000 0.314 138 A C -0.431 176.984 177.584 -0.282 0.000 1.187 138 A CA -0.361 51.458 52.037 -0.363 0.000 0.810 138 A CB 0.137 19.003 19.000 -0.223 0.000 1.183 138 A HN 1.112 nan 8.150 nan 0.000 0.487 139 c N 1.029 119.424 118.600 -0.341 0.000 2.667 139 c HA 0.666 5.234 4.570 -0.004 0.000 0.323 139 c C 1.447 175.479 174.090 -0.097 0.000 1.214 139 c CA -0.091 56.143 56.329 -0.159 0.000 1.721 139 c CB 1.933 44.377 42.510 -0.110 0.000 2.275 139 c HN 0.944 nan 8.230 nan 0.000 0.491 140 S N -0.975 114.695 115.700 -0.050 0.000 2.582 140 S HA 0.322 4.790 4.470 -0.004 0.000 0.234 140 S C -0.004 174.634 174.600 0.064 0.000 0.961 140 S CA -0.290 57.907 58.200 -0.005 0.000 0.953 140 S CB -0.578 62.593 63.200 -0.048 0.000 0.800 140 S HN 1.097 nan 8.310 nan 0.000 0.471 141 C N -1.279 118.029 119.300 0.013 0.000 3.171 141 C HA 0.595 5.053 4.460 -0.004 0.000 0.336 141 C C 0.874 175.372 174.990 -0.820 0.000 1.198 141 C CA -0.622 58.236 59.018 -0.267 0.000 1.319 141 C CB 1.103 28.729 27.740 -0.190 0.000 1.682 141 C HN 0.401 nan 8.230 nan 0.000 0.497 142 E N 0.329 119.685 120.200 -1.407 0.000 2.033 142 E HA 0.067 4.415 4.350 -0.004 0.000 0.189 142 E C 0.627 176.529 176.600 -1.163 0.000 0.979 142 E CA 1.464 56.728 56.400 -1.893 0.000 0.802 142 E CB 0.037 28.262 29.700 -2.458 0.000 0.763 142 E HN 0.774 nan 8.360 nan 0.000 0.449 143 F N 0.029 119.700 119.950 -0.465 0.000 2.682 143 F HA 0.179 4.703 4.527 -0.004 0.000 0.308 143 F C 0.765 176.442 175.800 -0.205 0.000 1.093 143 F CA -0.750 57.073 58.000 -0.295 0.000 1.244 143 F CB -0.021 38.839 39.000 -0.235 0.000 1.052 143 F HN 0.097 nan 8.300 nan 0.000 0.573 144 C N 0.561 119.822 119.300 -0.065 0.000 2.534 144 C HA 0.343 4.801 4.460 -0.004 0.000 0.385 144 C C 1.143 176.103 174.990 -0.050 0.000 1.264 144 C CA -0.766 58.224 59.018 -0.046 0.000 2.342 144 C CB 0.600 28.302 27.740 -0.064 0.000 2.564 144 C HN 0.432 nan 8.230 nan 0.000 0.603 145 K N 2.130 122.510 120.400 -0.032 0.000 2.596 145 K HA 0.235 4.552 4.320 -0.004 0.000 0.211 145 K C 0.459 177.042 176.600 -0.028 0.000 1.046 145 K CA -0.099 56.172 56.287 -0.028 0.000 1.202 145 K CB -0.048 32.441 32.500 -0.018 0.000 0.925 145 K HN 0.760 nan 8.250 nan 0.000 0.486 146 I N 1.421 121.969 120.570 -0.037 0.000 2.892 146 I HA -0.073 4.094 4.170 -0.004 0.000 0.287 146 I C -0.102 175.998 176.117 -0.029 0.000 1.205 146 I CA -0.011 61.270 61.300 -0.032 0.000 1.409 146 I CB 0.578 38.554 38.000 -0.039 0.000 1.367 146 I HN 0.152 nan 8.210 nan 0.000 0.597 147 A N 7.317 130.127 122.820 -0.016 0.000 2.269 147 A HA 0.397 4.715 4.320 -0.004 0.000 0.302 147 A C -0.290 177.289 177.584 -0.008 0.000 1.266 147 A CA -0.560 51.472 52.037 -0.007 0.000 0.894 147 A CB -0.143 18.859 19.000 0.004 0.000 1.147 147 A HN 0.811 nan 8.150 nan 0.000 0.537 148 c N 3.882 122.475 118.600 -0.012 0.000 2.604 148 c HA 0.487 5.055 4.570 -0.004 0.000 0.396 148 c C -1.797 172.300 174.090 0.012 0.000 1.282 148 c CA -0.709 55.611 56.329 -0.016 0.000 2.292 148 c CB 0.070 42.556 42.510 -0.039 0.000 2.633 148 c HN 0.727 nan 8.230 nan 0.000 0.620 149 P HA 0.197 nan 4.420 nan 0.000 0.271 149 P C -0.362 176.980 177.300 0.069 0.000 1.216 149 P CA 0.017 63.144 63.100 0.046 0.000 0.776 149 P CB 0.357 32.086 31.700 0.048 0.000 0.881 150 E N 1.441 121.695 120.200 0.091 0.000 2.418 150 E HA 0.138 4.486 4.350 -0.004 0.000 0.261 150 E C -0.734 175.957 176.600 0.150 0.000 1.070 150 E CA -0.391 56.082 56.400 0.121 0.000 0.931 150 E CB 0.499 30.270 29.700 0.117 0.000 0.954 150 E HN 0.107 nan 8.360 nan 0.000 0.439 151 V N 3.287 123.315 119.914 0.190 0.000 2.439 151 V HA 0.572 4.690 4.120 -0.004 0.000 0.282 151 V C 0.687 176.886 176.094 0.175 0.000 1.039 151 V CA 0.266 62.695 62.300 0.216 0.000 0.913 151 V CB 1.178 33.174 31.823 0.288 0.000 0.983 151 V HN 0.793 nan 8.190 nan 0.000 0.460 152 G N 2.945 111.806 108.800 0.101 0.000 3.105 152 G HA2 0.702 4.659 3.960 -0.004 0.000 0.277 152 G HA3 0.702 4.659 3.960 -0.004 0.000 0.277 152 G C -0.643 174.124 174.900 -0.222 0.000 1.375 152 G CA -0.292 44.792 45.100 -0.027 0.000 0.962 152 G HN 0.816 nan 8.290 nan 0.000 0.541 153 S N -1.168 114.324 115.700 -0.347 0.000 2.549 153 S HA 0.805 5.273 4.470 -0.004 0.000 0.297 153 S C -1.305 172.959 174.600 -0.560 0.000 1.115 153 S CA -0.645 57.322 58.200 -0.388 0.000 1.059 153 S CB 1.432 64.464 63.200 -0.280 0.000 1.046 153 S HN 0.351 nan 8.310 nan 0.000 0.506 154 F N 1.226 121.056 119.950 -0.199 0.000 2.518 154 F HA 0.424 4.949 4.527 -0.003 0.000 0.323 154 F C 0.438 176.090 175.800 -0.247 0.000 1.129 154 F CA -0.852 56.979 58.000 -0.281 0.000 0.920 154 F CB 1.741 40.377 39.000 -0.606 0.000 1.160 154 F HN 0.756 nan 8.300 nan 0.000 0.440 155 N N 2.807 121.489 118.700 -0.031 0.000 2.402 155 N HA 0.370 5.107 4.740 -0.004 0.000 0.259 155 N C -1.521 173.941 175.510 -0.080 0.000 1.167 155 N CA -0.110 52.915 53.050 -0.042 0.000 0.949 155 N CB 0.519 38.991 38.487 -0.026 0.000 1.212 155 N HN 0.356 nan 8.380 nan 0.000 0.493 156 V N 4.311 124.159 119.914 -0.110 0.000 2.326 156 V HA 0.219 4.337 4.120 -0.004 0.000 0.281 156 V C 0.029 176.057 176.094 -0.109 0.000 1.015 156 V CA -0.880 61.328 62.300 -0.152 0.000 0.823 156 V CB 0.656 32.335 31.823 -0.240 0.000 1.009 156 V HN 0.891 nan 8.190 nan 0.000 0.436 157 N N 4.371 123.021 118.700 -0.084 0.000 2.705 157 N HA -0.242 4.496 4.740 -0.004 0.000 0.255 157 N C 1.242 176.722 175.510 -0.050 0.000 1.008 157 N CA 0.682 53.694 53.050 -0.064 0.000 0.742 157 N CB -0.768 37.675 38.487 -0.074 0.000 0.906 157 N HN 1.323 nan 8.380 nan 0.000 0.541 158 G N -0.964 107.815 108.800 -0.035 0.000 2.284 158 G HA2 -0.404 3.554 3.960 -0.004 0.000 0.261 158 G HA3 -0.404 3.554 3.960 -0.004 0.000 0.261 158 G C 0.234 175.136 174.900 0.003 0.000 0.997 158 G CA 0.704 45.794 45.100 -0.015 0.000 0.621 158 G HN 0.520 nan 8.290 nan 0.000 0.534 159 R N 0.672 121.169 120.500 -0.006 0.000 2.428 159 R HA 0.528 4.866 4.340 -0.004 0.000 0.294 159 R C -0.501 175.834 176.300 0.059 0.000 1.000 159 R CA -0.196 55.936 56.100 0.053 0.000 0.960 159 R CB 1.009 31.316 30.300 0.012 0.000 1.076 159 R HN 0.121 nan 8.270 nan 0.000 0.475 160 T N 4.374 119.000 114.554 0.121 0.000 2.723 160 T HA 0.273 4.621 4.350 -0.004 0.000 0.297 160 T C -0.294 174.457 174.700 0.084 0.000 0.925 160 T CA -0.332 61.807 62.100 0.065 0.000 1.030 160 T CB 0.169 69.070 68.868 0.055 0.000 0.905 160 T HN 0.093 nan 8.240 nan 0.000 0.502 161 L N 3.595 124.845 121.223 0.045 0.000 2.330 161 L HA 0.572 4.910 4.340 -0.004 0.000 0.271 161 L C -0.073 176.852 176.870 0.092 0.000 1.013 161 L CA -0.615 54.286 54.840 0.102 0.000 0.816 161 L CB 1.297 43.427 42.059 0.117 0.000 1.287 161 L HN 0.452 nan 8.230 nan 0.000 0.435 162 L N 1.198 122.472 121.223 0.085 0.000 2.325 162 L HA 0.850 5.188 4.340 -0.004 0.000 0.279 162 L C 0.399 177.472 176.870 0.339 0.000 1.054 162 L CA -0.288 54.583 54.840 0.052 0.000 0.804 162 L CB 1.385 43.371 42.059 -0.122 0.000 1.200 162 L HN 0.751 nan 8.230 nan 0.000 0.436 163 G N 2.172 111.263 108.800 0.485 0.000 2.663 163 G HA2 0.438 4.396 3.960 -0.004 0.000 0.299 163 G HA3 0.438 4.396 3.960 -0.004 0.000 0.299 163 G C -1.195 174.000 174.900 0.492 0.000 1.372 163 G CA -0.729 44.694 45.100 0.539 0.000 0.781 163 G HN 0.202 nan 8.290 nan 0.000 0.491 164 I N 1.813 122.602 120.570 0.365 0.000 2.533 164 I HA 0.422 4.590 4.170 -0.004 0.000 0.284 164 I C 1.466 177.814 176.117 0.385 0.000 1.109 164 I CA 1.651 63.120 61.300 0.282 0.000 1.412 164 I CB -0.221 37.878 38.000 0.164 0.000 1.396 164 I HN 1.405 nan 8.210 nan 0.000 0.543 165 G N 4.784 113.738 108.800 0.256 0.000 2.498 165 G HA2 0.137 4.094 3.960 -0.004 0.000 0.251 165 G HA3 0.137 4.094 3.960 -0.004 0.000 0.251 165 G C 0.379 175.289 174.900 0.016 0.000 1.170 165 G CA -0.012 45.201 45.100 0.189 0.000 0.944 165 G HN 1.704 nan 8.290 nan 0.000 0.567 166 G N -0.633 108.070 108.800 -0.163 0.000 2.525 166 G HA2 0.187 4.145 3.960 -0.004 0.000 0.248 166 G HA3 0.187 4.145 3.960 -0.004 0.000 0.248 166 G C -0.020 174.649 174.900 -0.385 0.000 1.238 166 G CA 1.446 46.051 45.100 -0.826 0.000 0.926 166 G HN 1.736 nan 8.290 nan 0.000 0.574 167 E N -0.070 119.886 120.200 -0.407 0.000 2.248 167 E HA 0.484 4.832 4.350 -0.004 0.000 0.272 167 E C 0.679 177.286 176.600 0.012 0.000 1.008 167 E CA -0.581 55.739 56.400 -0.133 0.000 0.856 167 E CB 0.505 30.137 29.700 -0.114 0.000 1.120 167 E HN 0.640 nan 8.360 nan 0.000 0.397 168 H N 3.746 122.819 119.070 0.006 0.000 3.125 168 H HA -0.040 4.514 4.556 -0.004 0.000 0.310 168 H C -1.308 174.116 175.328 0.161 0.000 0.980 168 H CA 0.832 56.920 56.048 0.066 0.000 1.422 168 H CB 0.131 29.914 29.762 0.034 0.000 1.432 168 H HN 0.349 nan 8.280 nan 0.000 0.577 169 F N 4.660 124.367 119.950 -0.405 0.000 2.585 169 F HA 0.246 4.771 4.527 -0.003 0.000 0.319 169 F C -1.048 174.574 175.800 -0.297 0.000 1.165 169 F CA -0.347 57.493 58.000 -0.267 0.000 0.949 169 F CB 1.719 40.660 39.000 -0.099 0.000 1.218 169 F HN 0.568 nan 8.300 nan 0.000 0.453 170 T N 3.722 117.853 114.554 -0.705 0.000 2.907 170 T HA 0.837 5.185 4.350 -0.004 0.000 0.292 170 T C -0.921 173.445 174.700 -0.556 0.000 1.043 170 T CA -0.483 61.332 62.100 -0.475 0.000 1.003 170 T CB 1.497 70.176 68.868 -0.314 0.000 1.084 170 T HN 1.003 nan 8.240 nan 0.000 0.483 171 V N -0.262 119.468 119.914 -0.307 0.000 3.102 171 V HA 0.761 4.879 4.120 -0.004 0.000 0.312 171 V C -1.124 174.870 176.094 -0.165 0.000 1.135 171 V CA -1.130 60.996 62.300 -0.289 0.000 1.022 171 V CB 1.803 33.465 31.823 -0.268 0.000 1.056 171 V HN 1.083 nan 8.190 nan 0.000 0.436 172 Q N 0.767 120.464 119.800 -0.172 0.000 2.387 172 Q HA 0.631 4.969 4.340 -0.004 0.000 0.273 172 Q C -1.878 174.024 176.000 -0.163 0.000 1.089 172 Q CA -0.515 55.260 55.803 -0.047 0.000 0.824 172 Q CB 2.937 31.687 28.738 0.019 0.000 1.367 172 Q HN 0.749 nan 8.270 nan 0.000 0.443 173 F N 1.206 121.244 119.950 0.146 0.000 2.408 173 F HA 0.347 4.871 4.527 -0.004 0.000 0.344 173 F C 0.219 176.159 175.800 0.233 0.000 1.112 173 F CA -0.529 57.559 58.000 0.148 0.000 1.096 173 F CB 1.443 40.406 39.000 -0.061 0.000 1.129 173 F HN 0.330 nan 8.300 nan 0.000 0.486 174 Q N 3.542 123.624 119.800 0.470 0.000 2.337 174 Q HA 0.352 4.689 4.340 -0.004 0.000 0.270 174 Q C -1.050 175.178 176.000 0.380 0.000 1.043 174 Q CA -0.972 55.041 55.803 0.351 0.000 0.794 174 Q CB 1.478 30.352 28.738 0.226 0.000 1.281 174 Q HN 0.565 nan 8.270 nan 0.000 0.446 175 K N 2.108 122.654 120.400 0.244 0.000 2.319 175 K HA 0.261 4.579 4.320 -0.004 0.000 0.265 175 K C -0.708 175.916 176.600 0.040 0.000 1.000 175 K CA -0.295 55.978 56.287 -0.024 0.000 0.943 175 K CB 0.619 33.058 32.500 -0.102 0.000 0.950 175 K HN 0.468 nan 8.250 nan 0.000 0.485 176 F N 1.568 121.405 119.950 -0.187 0.000 2.467 176 F HA 0.301 4.826 4.527 -0.003 0.000 0.336 176 F C -0.758 174.989 175.800 -0.087 0.000 1.123 176 F CA 0.313 58.258 58.000 -0.092 0.000 0.964 176 F CB 1.244 40.201 39.000 -0.072 0.000 1.136 176 F HN 1.023 nan 8.300 nan 0.000 0.447 177 D N 0.000 119.963 120.400 -0.729 0.000 6.856 177 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 177 D CA 0.000 53.631 54.000 -0.616 0.000 0.868 177 D CB 0.000 40.667 40.800 -0.222 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683