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 3k3l_1_C DATA FIRST_RESID 3 DATA SEQUENCE STSDLIPAPP LSKVPLQQNF QDNQFQGKWY VVGLAGNAIL REDKDPQKMY DATA SEQUENCE ATIYELKEDK SYNVTSVLFR KKKcDYWIRT FVPGSQPGEF TLGNIKSYPG DATA SEQUENCE LTSYLVRVVS TNYNQHAMVF FKKVSQNREY FKITLYGRTK ELTSELKENF DATA SEQUENCE IRFSKSLGLP ENHIVFPVPI DQcID 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.635 174.600 0.058 0.000 1.055 3 S CA 0.000 58.227 58.200 0.044 0.000 1.107 3 S CB 0.000 63.214 63.200 0.023 0.000 0.593 4 T N 1.011 115.589 114.554 0.039 0.000 3.132 4 T HA 0.510 4.860 4.350 -0.000 0.000 0.274 4 T C 0.667 175.380 174.700 0.022 0.000 1.011 4 T CA 0.490 62.608 62.100 0.030 0.000 0.899 4 T CB -0.233 68.646 68.868 0.019 0.000 1.089 4 T HN 0.978 nan 8.240 nan 0.000 0.543 5 S N 1.291 117.009 115.700 0.031 0.000 2.608 5 S HA 0.338 4.808 4.470 -0.000 0.000 0.261 5 S C -0.339 174.270 174.600 0.015 0.000 1.314 5 S CA -0.706 57.508 58.200 0.025 0.000 0.992 5 S CB 0.295 63.516 63.200 0.035 0.000 0.935 5 S HN 0.270 nan 8.310 nan 0.000 0.564 6 D N 0.459 120.865 120.400 0.010 0.000 2.362 6 D HA 0.413 5.053 4.640 -0.000 0.000 0.242 6 D C -0.327 175.971 176.300 -0.003 0.000 1.132 6 D CA 0.122 54.120 54.000 -0.003 0.000 0.907 6 D CB 0.304 41.103 40.800 -0.001 0.000 1.195 6 D HN 0.439 nan 8.370 nan 0.000 0.429 7 L N 1.533 122.740 121.223 -0.026 0.000 2.362 7 L HA 0.425 4.765 4.340 -0.000 0.000 0.271 7 L C 0.166 177.022 176.870 -0.022 0.000 1.002 7 L CA -0.977 53.843 54.840 -0.033 0.000 0.818 7 L CB 1.830 43.837 42.059 -0.086 0.000 1.298 7 L HN 0.187 nan 8.230 nan 0.000 0.420 8 I N 4.905 125.457 120.570 -0.031 0.000 2.668 8 I HA 0.049 4.218 4.170 -0.000 0.000 0.285 8 I C -1.720 174.468 176.117 0.119 0.000 1.168 8 I CA -1.333 59.971 61.300 0.006 0.000 1.424 8 I CB 0.407 38.378 38.000 -0.049 0.000 1.377 8 I HN 0.289 nan 8.210 nan 0.000 0.560 9 P HA 0.061 nan 4.420 nan 0.000 0.269 9 P C -0.539 176.722 177.300 -0.064 0.000 1.209 9 P CA -0.374 62.729 63.100 0.005 0.000 0.776 9 P CB 0.597 32.269 31.700 -0.048 0.000 0.876 10 A N 4.849 127.579 122.820 -0.149 0.000 2.462 10 A HA 0.366 4.686 4.320 -0.000 0.000 0.243 10 A C -1.706 175.598 177.584 -0.467 0.000 1.076 10 A CA -0.924 50.804 52.037 -0.515 0.000 0.773 10 A CB -1.251 17.630 19.000 -0.199 0.000 1.010 10 A HN 0.462 nan 8.150 nan 0.000 0.493 11 P HA 0.263 nan 4.420 nan 0.000 0.274 11 P C -2.679 174.452 177.300 -0.282 0.000 1.237 11 P CA -1.211 61.650 63.100 -0.398 0.000 0.793 11 P CB -0.269 31.160 31.700 -0.452 0.000 0.977 12 P HA 0.121 nan 4.420 nan 0.000 0.268 12 P C 1.230 178.401 177.300 -0.214 0.000 1.204 12 P CA -0.041 62.956 63.100 -0.173 0.000 0.768 12 P CB 0.755 32.376 31.700 -0.133 0.000 0.842 13 L N 1.946 123.055 121.223 -0.190 0.000 2.187 13 L HA -0.221 4.119 4.340 -0.000 0.000 0.213 13 L C 2.543 179.292 176.870 -0.202 0.000 1.100 13 L CA 1.935 56.636 54.840 -0.231 0.000 0.765 13 L CB -0.910 41.056 42.059 -0.155 0.000 0.904 13 L HN 0.471 nan 8.230 nan 0.000 0.437 14 S N -0.230 115.381 115.700 -0.148 0.000 2.419 14 S HA -0.227 4.243 4.470 -0.000 0.000 0.235 14 S C 1.744 176.274 174.600 -0.116 0.000 1.019 14 S CA 1.063 59.194 58.200 -0.115 0.000 0.982 14 S CB -0.307 62.839 63.200 -0.090 0.000 0.789 14 S HN 0.463 nan 8.310 nan 0.000 0.490 15 K N 0.727 121.037 120.400 -0.151 0.000 2.444 15 K HA 0.237 4.557 4.320 -0.000 0.000 0.193 15 K C -0.629 175.900 176.600 -0.119 0.000 1.024 15 K CA 0.055 56.264 56.287 -0.131 0.000 1.077 15 K CB 0.416 32.816 32.500 -0.166 0.000 0.833 15 K HN 0.238 nan 8.250 nan 0.000 0.517 16 V N 3.574 123.365 119.914 -0.204 0.000 2.293 16 V HA 0.195 4.315 4.120 -0.000 0.000 0.275 16 V C -2.390 173.623 176.094 -0.134 0.000 1.021 16 V CA -2.188 59.992 62.300 -0.200 0.000 0.815 16 V CB 0.754 32.164 31.823 -0.688 0.000 1.025 16 V HN -0.002 nan 8.190 nan 0.000 0.448 17 P HA 0.154 nan 4.420 nan 0.000 0.269 17 P C -0.669 176.558 177.300 -0.122 0.000 1.215 17 P CA -0.286 62.755 63.100 -0.097 0.000 0.780 17 P CB 0.658 32.291 31.700 -0.111 0.000 0.898 18 L N 2.480 123.640 121.223 -0.104 0.000 2.296 18 L HA 0.363 4.703 4.340 -0.000 0.000 0.286 18 L C -0.122 176.704 176.870 -0.073 0.000 1.023 18 L CA -0.869 53.906 54.840 -0.108 0.000 0.812 18 L CB 1.141 43.139 42.059 -0.102 0.000 1.223 18 L HN 0.203 nan 8.230 nan 0.000 0.421 19 Q N 3.273 123.031 119.800 -0.071 0.000 2.269 19 Q HA -0.015 4.325 4.340 -0.000 0.000 0.300 19 Q C -0.375 175.665 176.000 0.067 0.000 1.070 19 Q CA 0.895 56.702 55.803 0.007 0.000 0.957 19 Q CB 0.318 29.093 28.738 0.061 0.000 1.131 19 Q HN 0.724 nan 8.270 nan 0.000 0.377 20 Q N 3.896 123.736 119.800 0.065 0.000 2.364 20 Q HA 0.013 4.353 4.340 -0.000 0.000 0.267 20 Q C -0.328 175.749 176.000 0.130 0.000 0.999 20 Q CA 0.210 56.058 55.803 0.074 0.000 0.886 20 Q CB 0.465 29.233 28.738 0.050 0.000 1.243 20 Q HN 0.878 nan 8.270 nan 0.000 0.415 21 N N 2.709 121.477 118.700 0.114 0.000 2.705 21 N HA -0.269 4.471 4.740 -0.000 0.000 0.255 21 N C -1.315 174.303 175.510 0.179 0.000 1.008 21 N CA 0.556 53.676 53.050 0.117 0.000 0.742 21 N CB -1.333 37.200 38.487 0.076 0.000 0.906 21 N HN 0.596 nan 8.380 nan 0.000 0.541 22 F N 0.850 120.852 119.950 0.087 0.000 2.608 22 F HA 0.058 4.585 4.527 -0.000 0.000 0.380 22 F C 0.882 176.777 175.800 0.158 0.000 1.083 22 F CA 0.326 58.421 58.000 0.158 0.000 1.266 22 F CB 0.472 39.521 39.000 0.081 0.000 1.076 22 F HN 0.252 nan 8.300 nan 0.000 0.574 23 Q N 5.620 125.038 119.800 -0.636 0.000 2.425 23 Q HA 0.097 4.437 4.340 -0.000 0.000 0.254 23 Q C 0.500 176.077 176.000 -0.706 0.000 1.032 23 Q CA -0.637 54.828 55.803 -0.564 0.000 0.798 23 Q CB 1.034 29.416 28.738 -0.594 0.000 1.210 23 Q HN 0.740 nan 8.270 nan 0.000 0.491 24 D N 1.958 122.150 120.400 -0.346 0.000 2.178 24 D HA -0.241 4.399 4.640 -0.000 0.000 0.201 24 D C 0.888 177.329 176.300 0.235 0.000 0.980 24 D CA 1.674 55.753 54.000 0.131 0.000 0.842 24 D CB 0.002 40.984 40.800 0.305 0.000 0.948 24 D HN 0.494 nan 8.370 nan 0.000 0.472 25 N N 0.522 119.253 118.700 0.053 0.000 2.171 25 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 25 N C 1.652 177.193 175.510 0.051 0.000 1.021 25 N CA 1.005 54.094 53.050 0.066 0.000 0.854 25 N CB -0.587 37.897 38.487 -0.005 0.000 0.994 25 N HN 0.098 nan 8.380 nan 0.000 0.426 26 Q N -0.488 119.264 119.800 -0.082 0.000 2.224 26 Q HA 0.011 4.351 4.340 -0.000 0.000 0.203 26 Q C 1.329 177.466 176.000 0.228 0.000 0.970 26 Q CA 0.644 56.380 55.803 -0.111 0.000 0.865 26 Q CB -0.334 28.044 28.738 -0.600 0.000 0.922 26 Q HN 0.507 nan 8.270 nan 0.000 0.445 27 F N 2.043 122.143 119.950 0.250 0.000 2.615 27 F HA -0.043 4.484 4.527 0.000 0.000 0.297 27 F C 1.404 177.435 175.800 0.384 0.000 1.124 27 F CA -0.123 58.178 58.000 0.502 0.000 1.451 27 F CB 0.382 39.693 39.000 0.519 0.000 1.103 27 F HN 0.043 nan 8.300 nan 0.000 0.569 28 Q N 0.602 120.597 119.800 0.325 0.000 2.443 28 Q HA 0.494 4.834 4.340 -0.000 0.000 0.232 28 Q C 0.414 176.388 176.000 -0.043 0.000 1.026 28 Q CA 0.195 56.140 55.803 0.237 0.000 0.924 28 Q CB 1.161 30.116 28.738 0.362 0.000 1.256 28 Q HN 0.305 nan 8.270 nan 0.000 0.519 29 G N 0.592 109.356 108.800 -0.059 0.000 2.396 29 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.254 29 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.254 29 G C -1.460 173.237 174.900 -0.338 0.000 1.248 29 G CA -0.372 44.594 45.100 -0.224 0.000 1.033 29 G HN 0.769 nan 8.290 nan 0.000 0.502 30 K N -0.481 119.644 120.400 -0.459 0.000 2.205 30 K HA 0.526 4.846 4.320 -0.000 0.000 0.279 30 K C -1.115 175.036 176.600 -0.748 0.000 1.027 30 K CA -0.521 55.476 56.287 -0.483 0.000 0.932 30 K CB 0.624 32.858 32.500 -0.443 0.000 1.032 30 K HN 0.438 nan 8.250 nan 0.000 0.466 31 W N 3.467 124.478 121.300 -0.482 0.000 2.739 31 W HA 0.290 4.950 4.660 -0.000 0.000 0.331 31 W C -0.995 175.251 176.519 -0.456 0.000 1.049 31 W CA -0.747 56.288 57.345 -0.517 0.000 1.234 31 W CB 0.976 29.882 29.460 -0.923 0.000 1.404 31 W HN 0.439 nan 8.180 nan 0.000 0.477 32 Y N 1.865 122.232 120.300 0.111 0.000 2.304 32 Y HA 0.344 4.894 4.550 -0.000 0.000 0.328 32 Y C 0.535 176.496 175.900 0.101 0.000 1.123 32 Y CA -0.818 57.314 58.100 0.053 0.000 1.218 32 Y CB 0.756 39.240 38.460 0.039 0.000 1.207 32 Y HN 0.012 nan 8.280 nan 0.000 0.495 33 V N 5.478 125.436 119.914 0.073 0.000 2.313 33 V HA 0.002 4.122 4.120 -0.000 0.000 0.252 33 V C 0.815 176.893 176.094 -0.028 0.000 1.112 33 V CA -0.066 62.206 62.300 -0.046 0.000 0.984 33 V CB -0.044 31.444 31.823 -0.558 0.000 1.157 33 V HN 0.841 nan 8.190 nan 0.000 0.493 34 V N 2.071 122.004 119.914 0.032 0.000 3.608 34 V HA 0.562 4.682 4.120 -0.000 0.000 0.269 34 V C 0.800 176.901 176.094 0.011 0.000 1.245 34 V CA 0.887 63.221 62.300 0.056 0.000 1.138 34 V CB 0.091 31.977 31.823 0.105 0.000 0.841 34 V HN 0.705 nan 8.190 nan 0.000 0.451 35 G N 0.181 108.830 108.800 -0.253 0.000 2.731 35 G HA2 0.628 4.588 3.960 -0.000 0.000 0.298 35 G HA3 0.628 4.588 3.960 -0.000 0.000 0.298 35 G C -1.927 172.683 174.900 -0.484 0.000 1.424 35 G CA -0.498 44.233 45.100 -0.614 0.000 1.029 35 G HN 0.218 nan 8.290 nan 0.000 0.518 36 L N 1.520 122.629 121.223 -0.190 0.000 2.438 36 L HA 0.828 5.168 4.340 -0.000 0.000 0.270 36 L C -0.451 176.511 176.870 0.154 0.000 0.972 36 L CA -0.816 54.058 54.840 0.057 0.000 0.831 36 L CB 1.885 43.974 42.059 0.049 0.000 1.273 36 L HN 0.833 nan 8.230 nan 0.000 0.405 37 A N 2.930 125.887 122.820 0.227 0.000 2.539 37 A HA 1.004 5.324 4.320 -0.000 0.000 0.296 37 A C -0.593 176.974 177.584 -0.029 0.000 1.073 37 A CA 0.057 52.126 52.037 0.054 0.000 0.700 37 A CB 2.102 21.044 19.000 -0.097 0.000 1.296 37 A HN 0.958 nan 8.150 nan 0.000 0.405 38 G N 0.138 108.860 108.800 -0.130 0.000 2.328 38 G HA2 0.402 4.362 3.960 -0.000 0.000 0.299 38 G HA3 0.402 4.362 3.960 -0.000 0.000 0.299 38 G C -0.084 174.600 174.900 -0.361 0.000 1.435 38 G CA 0.106 44.966 45.100 -0.400 0.000 0.865 38 G HN 1.295 nan 8.290 nan 0.000 0.601 39 N N -0.678 117.594 118.700 -0.713 0.000 2.459 39 N HA 0.146 4.886 4.740 -0.000 0.000 0.181 39 N C 1.497 177.010 175.510 0.006 0.000 1.046 39 N CA 1.581 54.392 53.050 -0.399 0.000 0.904 39 N CB 0.115 38.389 38.487 -0.356 0.000 0.964 39 N HN 1.020 nan 8.380 nan 0.000 0.444 40 A N 0.026 122.870 122.820 0.039 0.000 2.465 40 A HA 0.363 4.682 4.320 -0.000 0.000 0.255 40 A C 0.143 177.736 177.584 0.015 0.000 1.274 40 A CA -0.440 51.653 52.037 0.094 0.000 0.920 40 A CB 0.114 19.150 19.000 0.060 0.000 1.033 40 A HN 0.134 nan 8.150 nan 0.000 0.516 41 I N 0.970 121.563 120.570 0.037 0.000 2.359 41 I HA 0.462 4.632 4.170 -0.000 0.000 0.294 41 I C -0.462 175.559 176.117 -0.161 0.000 0.987 41 I CA -0.319 60.960 61.300 -0.035 0.000 1.225 41 I CB 1.048 39.036 38.000 -0.021 0.000 1.366 41 I HN 0.083 nan 8.210 nan 0.000 0.466 42 L N 5.379 126.490 121.223 -0.188 0.000 2.422 42 L HA 0.490 4.830 4.340 -0.000 0.000 0.264 42 L C 0.233 177.020 176.870 -0.139 0.000 0.984 42 L CA -0.795 53.881 54.840 -0.273 0.000 0.819 42 L CB 2.766 44.672 42.059 -0.255 0.000 1.330 42 L HN 0.561 nan 8.230 nan 0.000 0.410 43 R N 2.252 122.681 120.500 -0.119 0.000 2.590 43 R HA 0.179 4.518 4.340 -0.000 0.000 0.274 43 R C -1.015 175.262 176.300 -0.038 0.000 1.061 43 R CA -0.029 56.044 56.100 -0.044 0.000 1.081 43 R CB 0.624 30.915 30.300 -0.014 0.000 0.984 43 R HN 0.475 nan 8.270 nan 0.000 0.448 44 E N 3.590 123.782 120.200 -0.013 0.000 2.373 44 E HA 0.068 4.418 4.350 -0.000 0.000 0.251 44 E C -0.733 175.869 176.600 0.003 0.000 0.923 44 E CA -0.443 55.949 56.400 -0.013 0.000 0.798 44 E CB 1.735 31.423 29.700 -0.019 0.000 1.303 44 E HN 0.608 nan 8.360 nan 0.000 0.412 45 D N 2.237 122.639 120.400 0.003 0.000 2.097 45 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 45 D C 2.100 178.404 176.300 0.006 0.000 0.989 45 D CA 2.068 56.074 54.000 0.009 0.000 0.827 45 D CB 0.317 41.122 40.800 0.008 0.000 0.966 45 D HN 0.495 nan 8.370 nan 0.000 0.456 46 K N 0.287 120.687 120.400 -0.001 0.000 2.147 46 K HA 0.049 4.369 4.320 -0.000 0.000 0.205 46 K C 0.991 177.589 176.600 -0.003 0.000 1.049 46 K CA 1.943 58.228 56.287 -0.003 0.000 0.936 46 K CB -0.875 31.620 32.500 -0.008 0.000 0.722 46 K HN 0.457 nan 8.250 nan 0.000 0.446 47 D N 1.386 121.783 120.400 -0.004 0.000 2.472 47 D HA 0.488 5.128 4.640 -0.000 0.000 0.248 47 D C -3.084 173.218 176.300 0.004 0.000 1.271 47 D CA -1.268 52.729 54.000 -0.005 0.000 0.888 47 D CB 0.858 41.646 40.800 -0.019 0.000 1.337 47 D HN 0.228 nan 8.370 nan 0.000 0.526 48 P HA 0.272 nan 4.420 nan 0.000 0.265 48 P C 0.198 177.522 177.300 0.041 0.000 1.193 48 P CA -0.148 62.972 63.100 0.034 0.000 0.765 48 P CB 0.908 32.636 31.700 0.047 0.000 0.823 49 Q N 2.930 122.759 119.800 0.048 0.000 2.269 49 Q HA -0.048 4.292 4.340 -0.000 0.000 0.300 49 Q C -0.423 175.635 176.000 0.096 0.000 1.070 49 Q CA 1.024 56.866 55.803 0.064 0.000 0.957 49 Q CB 0.111 28.894 28.738 0.074 0.000 1.131 49 Q HN 0.221 nan 8.270 nan 0.000 0.377 50 K N 3.899 124.364 120.400 0.108 0.000 2.174 50 K HA 0.209 4.529 4.320 -0.000 0.000 0.275 50 K C -0.071 176.653 176.600 0.206 0.000 1.015 50 K CA -0.502 55.872 56.287 0.145 0.000 0.933 50 K CB 0.918 33.511 32.500 0.155 0.000 1.025 50 K HN 0.700 nan 8.250 nan 0.000 0.463 51 M N 4.529 124.237 119.600 0.180 0.000 2.238 51 M HA 0.039 4.519 4.480 -0.000 0.000 0.350 51 M C -0.932 175.529 176.300 0.268 0.000 1.321 51 M CA 0.146 55.552 55.300 0.177 0.000 1.097 51 M CB 0.159 32.822 32.600 0.104 0.000 1.713 51 M HN 0.567 nan 8.290 nan 0.000 0.455 52 Y N 3.514 123.911 120.300 0.161 0.000 2.675 52 Y HA 0.942 5.492 4.550 -0.000 0.000 0.328 52 Y C -1.112 174.910 175.900 0.203 0.000 1.092 52 Y CA -1.250 56.944 58.100 0.157 0.000 1.190 52 Y CB 0.663 39.188 38.460 0.107 0.000 1.350 52 Y HN 0.700 nan 8.280 nan 0.000 0.525 53 A N 0.121 123.066 122.820 0.209 0.000 2.469 53 A HA 0.820 5.140 4.320 -0.000 0.000 0.299 53 A C -1.243 176.393 177.584 0.087 0.000 1.098 53 A CA -0.792 51.248 52.037 0.006 0.000 0.737 53 A CB 1.421 20.325 19.000 -0.159 0.000 1.312 53 A HN 0.776 nan 8.150 nan 0.000 0.414 54 T N 1.434 115.979 114.554 -0.015 0.000 2.881 54 T HA 0.555 4.905 4.350 -0.000 0.000 0.290 54 T C -0.728 173.935 174.700 -0.061 0.000 1.000 54 T CA -0.002 62.097 62.100 -0.002 0.000 0.978 54 T CB 0.708 69.639 68.868 0.107 0.000 0.997 54 T HN 0.444 nan 8.240 nan 0.000 0.443 55 I N 3.284 123.775 120.570 -0.133 0.000 2.362 55 I HA 0.375 4.545 4.170 -0.000 0.000 0.289 55 I C -0.956 175.061 176.117 -0.166 0.000 0.994 55 I CA -0.886 60.349 61.300 -0.108 0.000 1.158 55 I CB 1.058 38.991 38.000 -0.111 0.000 1.315 55 I HN 0.612 nan 8.210 nan 0.000 0.451 56 Y N 4.789 125.008 120.300 -0.134 0.000 2.335 56 Y HA 0.378 4.928 4.550 0.000 0.000 0.339 56 Y C 0.115 176.037 175.900 0.037 0.000 0.987 56 Y CA -0.509 57.510 58.100 -0.136 0.000 1.140 56 Y CB 1.181 39.472 38.460 -0.282 0.000 1.173 56 Y HN 0.490 nan 8.280 nan 0.000 0.486 57 E N 3.942 124.286 120.200 0.241 0.000 2.155 57 E HA 0.285 4.635 4.350 -0.000 0.000 0.264 57 E C -1.122 175.681 176.600 0.339 0.000 0.886 57 E CA -0.685 55.853 56.400 0.231 0.000 0.752 57 E CB 1.816 31.560 29.700 0.074 0.000 1.133 57 E HN 0.520 nan 8.360 nan 0.000 0.414 58 L N 4.164 125.564 121.223 0.295 0.000 2.369 58 L HA 0.213 4.553 4.340 -0.000 0.000 0.279 58 L C -0.067 176.830 176.870 0.044 0.000 1.108 58 L CA 0.022 54.928 54.840 0.110 0.000 0.852 58 L CB 0.235 42.347 42.059 0.088 0.000 1.169 58 L HN 0.382 nan 8.230 nan 0.000 0.452 59 K N 2.826 123.231 120.400 0.009 0.000 2.126 59 K HA 0.167 4.487 4.320 -0.000 0.000 0.257 59 K C 1.109 177.710 176.600 0.003 0.000 1.007 59 K CA 0.338 56.632 56.287 0.013 0.000 0.928 59 K CB 1.101 33.612 32.500 0.019 0.000 1.013 59 K HN 0.694 nan 8.250 nan 0.000 0.473 60 E N 1.624 121.830 120.200 0.009 0.000 2.204 60 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 60 E C 1.041 177.647 176.600 0.010 0.000 0.990 60 E CA 1.901 58.306 56.400 0.008 0.000 0.821 60 E CB -0.712 28.992 29.700 0.008 0.000 0.750 60 E HN 0.746 nan 8.360 nan 0.000 0.477 61 D N -0.635 119.773 120.400 0.015 0.000 2.336 61 D HA -0.053 4.587 4.640 -0.000 0.000 0.229 61 D C 0.348 176.663 176.300 0.026 0.000 1.061 61 D CA 0.510 54.523 54.000 0.022 0.000 0.875 61 D CB 0.242 41.059 40.800 0.030 0.000 0.904 61 D HN 0.131 nan 8.370 nan 0.000 0.525 62 K N -1.109 119.296 120.400 0.009 0.000 3.341 62 K HA -0.128 4.192 4.320 -0.000 0.000 0.305 62 K C -0.325 176.276 176.600 0.001 0.000 1.270 62 K CA 0.459 56.743 56.287 -0.005 0.000 0.897 62 K CB -2.699 29.815 32.500 0.023 0.000 1.264 62 K HN 0.304 nan 8.250 nan 0.000 0.468 63 S N -0.520 115.191 115.700 0.019 0.000 2.687 63 S HA 0.642 5.112 4.470 -0.000 0.000 0.283 63 S C -0.115 174.481 174.600 -0.007 0.000 1.170 63 S CA -0.620 57.630 58.200 0.083 0.000 1.008 63 S CB 0.886 64.166 63.200 0.134 0.000 1.026 63 S HN 0.192 nan 8.310 nan 0.000 0.541 64 Y N 1.173 121.576 120.300 0.172 0.000 2.341 64 Y HA 0.331 4.881 4.550 -0.000 0.000 0.337 64 Y C 0.533 176.380 175.900 -0.087 0.000 1.014 64 Y CA -0.882 57.256 58.100 0.063 0.000 1.111 64 Y CB 0.985 39.483 38.460 0.063 0.000 1.194 64 Y HN 0.483 nan 8.280 nan 0.000 0.462 65 N N 2.691 121.431 118.700 0.067 0.000 2.408 65 N HA 0.240 4.979 4.740 -0.000 0.000 0.257 65 N C -1.208 174.144 175.510 -0.263 0.000 1.064 65 N CA -0.063 52.921 53.050 -0.111 0.000 0.952 65 N CB 1.455 39.898 38.487 -0.075 0.000 1.093 65 N HN 0.272 nan 8.380 nan 0.000 0.490 66 V N 2.426 122.016 119.914 -0.539 0.000 2.384 66 V HA 0.411 4.530 4.120 -0.000 0.000 0.287 66 V C 0.159 175.866 176.094 -0.645 0.000 1.020 66 V CA -0.521 61.291 62.300 -0.813 0.000 0.850 66 V CB 1.630 32.593 31.823 -1.433 0.000 0.987 66 V HN 0.518 nan 8.190 nan 0.000 0.436 67 T N 3.343 117.620 114.554 -0.462 0.000 2.809 67 T HA 0.424 4.774 4.350 -0.000 0.000 0.284 67 T C -0.137 174.462 174.700 -0.169 0.000 0.992 67 T CA -0.383 61.545 62.100 -0.287 0.000 0.957 67 T CB 1.428 70.214 68.868 -0.137 0.000 0.942 67 T HN 0.582 nan 8.240 nan 0.000 0.439 68 S N 2.127 117.767 115.700 -0.100 0.000 2.489 68 S HA 0.656 5.126 4.470 -0.000 0.000 0.291 68 S C -0.268 174.407 174.600 0.125 0.000 1.151 68 S CA -0.725 57.531 58.200 0.094 0.000 1.082 68 S CB 1.220 64.545 63.200 0.209 0.000 1.019 68 S HN 0.512 nan 8.310 nan 0.000 0.492 69 V N 4.570 124.562 119.914 0.130 0.000 2.407 69 V HA 0.511 4.631 4.120 -0.000 0.000 0.291 69 V C -1.043 175.084 176.094 0.056 0.000 1.018 69 V CA -0.665 61.621 62.300 -0.024 0.000 0.842 69 V CB 0.931 32.755 31.823 0.002 0.000 0.996 69 V HN 0.627 nan 8.190 nan 0.000 0.426 70 L N 4.136 125.333 121.223 -0.043 0.000 2.323 70 L HA 0.609 4.949 4.340 -0.000 0.000 0.265 70 L C -0.660 176.259 176.870 0.081 0.000 1.012 70 L CA -0.436 54.436 54.840 0.054 0.000 0.820 70 L CB 1.757 43.786 42.059 -0.050 0.000 1.334 70 L HN 0.583 nan 8.230 nan 0.000 0.427 71 F N 1.556 121.490 119.950 -0.027 0.000 2.308 71 F HA 0.687 5.214 4.527 -0.000 0.000 0.370 71 F C -0.143 175.639 175.800 -0.030 0.000 1.100 71 F CA -0.419 57.562 58.000 -0.032 0.000 1.108 71 F CB 0.540 39.541 39.000 0.001 0.000 1.293 71 F HN 0.409 nan 8.300 nan 0.000 0.478 72 R N 4.179 124.496 120.500 -0.304 0.000 2.651 72 R HA 0.574 4.914 4.340 -0.000 0.000 0.278 72 R C -0.036 176.076 176.300 -0.313 0.000 1.010 72 R CA -0.095 55.810 56.100 -0.324 0.000 0.896 72 R CB 1.156 31.351 30.300 -0.175 0.000 1.211 72 R HN 1.066 nan 8.270 nan 0.000 0.456 73 K N 0.205 120.426 120.400 -0.298 0.000 3.156 73 K HA -0.213 4.107 4.320 -0.000 0.000 0.266 73 K C 0.949 177.429 176.600 -0.201 0.000 0.966 73 K CA 2.749 58.911 56.287 -0.208 0.000 0.719 73 K CB -3.086 29.340 32.500 -0.123 0.000 1.333 73 K HN 2.670 nan 8.250 nan 0.000 0.468 74 K N -1.900 118.281 120.400 -0.365 0.000 3.529 74 K HA -0.246 4.074 4.320 -0.000 0.000 0.313 74 K C 0.485 177.165 176.600 0.134 0.000 1.316 74 K CA 2.493 58.690 56.287 -0.151 0.000 0.988 74 K CB -2.211 30.282 32.500 -0.011 0.000 1.252 74 K HN 1.387 nan 8.250 nan 0.000 0.438 75 K N -1.379 119.047 120.400 0.044 0.000 2.306 75 K HA 0.674 4.994 4.320 -0.000 0.000 0.236 75 K C -0.399 176.326 176.600 0.209 0.000 1.013 75 K CA -0.360 56.020 56.287 0.154 0.000 0.857 75 K CB 2.194 34.734 32.500 0.068 0.000 1.214 75 K HN 0.285 nan 8.250 nan 0.000 0.449 76 c N 2.049 120.745 118.600 0.160 0.000 2.303 76 c HA 0.265 4.835 4.570 -0.000 0.000 0.341 76 c C -0.284 173.697 174.090 -0.182 0.000 1.244 76 c CA -0.765 55.558 56.329 -0.010 0.000 1.765 76 c CB -0.757 41.734 42.510 -0.031 0.000 2.379 76 c HN 0.581 nan 8.230 nan 0.000 0.530 77 D N 1.567 121.820 120.400 -0.246 0.000 2.175 77 D HA 0.448 5.088 4.640 -0.000 0.000 0.248 77 D C -0.808 175.268 176.300 -0.373 0.000 1.047 77 D CA 0.132 54.023 54.000 -0.182 0.000 0.883 77 D CB 0.737 41.487 40.800 -0.084 0.000 1.180 77 D HN 0.499 nan 8.370 nan 0.000 0.438 78 Y N 1.151 121.510 120.300 0.099 0.000 2.338 78 Y HA 0.306 4.856 4.550 -0.000 0.000 0.333 78 Y C -0.513 175.497 175.900 0.182 0.000 0.968 78 Y CA -1.112 57.051 58.100 0.104 0.000 1.123 78 Y CB 1.636 40.130 38.460 0.057 0.000 1.165 78 Y HN 0.396 nan 8.280 nan 0.000 0.452 79 W N 6.482 127.830 121.300 0.079 0.000 2.424 79 W HA 0.764 5.424 4.660 -0.000 0.000 0.318 79 W C -2.222 174.298 176.519 0.001 0.000 1.016 79 W CA -1.023 56.336 57.345 0.023 0.000 1.268 79 W CB 1.071 30.512 29.460 -0.032 0.000 1.297 79 W HN 0.274 nan 8.180 nan 0.000 0.428 80 I N 7.125 127.515 120.570 -0.301 0.000 2.433 80 I HA 0.620 4.790 4.170 -0.000 0.000 0.292 80 I C 0.147 175.818 176.117 -0.743 0.000 1.001 80 I CA -0.679 60.305 61.300 -0.526 0.000 1.119 80 I CB 1.278 39.154 38.000 -0.207 0.000 1.289 80 I HN 0.617 nan 8.210 nan 0.000 0.438 81 R N 1.777 121.799 120.500 -0.797 0.000 2.795 81 R HA 0.623 4.963 4.340 -0.000 0.000 0.268 81 R C -1.283 174.771 176.300 -0.409 0.000 1.041 81 R CA -0.673 55.103 56.100 -0.540 0.000 0.927 81 R CB 1.069 30.957 30.300 -0.685 0.000 1.235 81 R HN 0.512 nan 8.270 nan 0.000 0.463 82 T N 1.505 115.963 114.554 -0.160 0.000 2.779 82 T HA 0.512 4.862 4.350 -0.000 0.000 0.280 82 T C -0.646 174.179 174.700 0.209 0.000 0.987 82 T CA -0.324 61.753 62.100 -0.038 0.000 0.966 82 T CB 0.355 69.258 68.868 0.059 0.000 0.933 82 T HN 0.310 nan 8.240 nan 0.000 0.442 83 F N 2.766 122.776 119.950 0.100 0.000 2.371 83 F HA 0.401 4.928 4.527 0.000 0.000 0.363 83 F C 0.421 176.428 175.800 0.344 0.000 1.122 83 F CA -1.109 57.017 58.000 0.210 0.000 1.129 83 F CB 0.957 40.014 39.000 0.094 0.000 1.173 83 F HN 0.155 nan 8.300 nan 0.000 0.489 84 V N 5.306 125.529 119.914 0.515 0.000 2.607 84 V HA 0.202 4.322 4.120 -0.000 0.000 0.289 84 V C -2.065 174.288 176.094 0.432 0.000 1.053 84 V CA -2.137 60.397 62.300 0.390 0.000 0.996 84 V CB 1.255 33.224 31.823 0.243 0.000 0.995 84 V HN 0.484 nan 8.190 nan 0.000 0.476 85 P HA 0.158 nan 4.420 nan 0.000 0.264 85 P C 0.336 177.598 177.300 -0.064 0.000 1.193 85 P CA 0.495 63.599 63.100 0.006 0.000 0.763 85 P CB 0.568 32.275 31.700 0.012 0.000 0.810 86 G N 1.257 109.925 108.800 -0.222 0.000 2.630 86 G HA2 0.133 4.093 3.960 -0.000 0.000 0.223 86 G HA3 0.133 4.093 3.960 -0.000 0.000 0.223 86 G C 1.078 175.911 174.900 -0.111 0.000 1.434 86 G CA -0.258 44.767 45.100 -0.124 0.000 1.057 86 G HN 0.353 nan 8.290 nan 0.000 0.570 87 S N -0.104 115.542 115.700 -0.091 0.000 2.387 87 S HA 0.037 4.507 4.470 -0.000 0.000 0.226 87 S C 0.717 175.268 174.600 -0.081 0.000 1.026 87 S CA 0.931 59.092 58.200 -0.067 0.000 0.972 87 S CB -0.072 63.099 63.200 -0.049 0.000 0.814 87 S HN 0.448 nan 8.310 nan 0.000 0.477 88 Q N 0.470 120.199 119.800 -0.119 0.000 2.377 88 Q HA 0.467 4.807 4.340 -0.000 0.000 0.271 88 Q C -3.041 172.854 176.000 -0.175 0.000 1.077 88 Q CA -2.907 52.828 55.803 -0.114 0.000 0.820 88 Q CB 0.473 29.152 28.738 -0.098 0.000 1.347 88 Q HN 0.007 nan 8.270 nan 0.000 0.444 89 P HA 0.119 nan 4.420 nan 0.000 0.264 89 P C 0.670 177.858 177.300 -0.187 0.000 1.193 89 P CA 1.024 64.071 63.100 -0.088 0.000 0.763 89 P CB 0.362 32.108 31.700 0.077 0.000 0.810 90 G N 1.893 110.370 108.800 -0.539 0.000 2.232 90 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.226 90 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.226 90 G C -0.017 174.422 174.900 -0.769 0.000 0.996 90 G CA -0.353 44.117 45.100 -1.049 0.000 0.626 90 G HN 0.544 nan 8.290 nan 0.000 0.509 91 E N -0.567 119.212 120.200 -0.701 0.000 2.248 91 E HA 0.711 5.061 4.350 -0.000 0.000 0.272 91 E C -0.920 175.182 176.600 -0.830 0.000 1.008 91 E CA -0.551 55.544 56.400 -0.509 0.000 0.856 91 E CB 1.050 30.579 29.700 -0.285 0.000 1.120 91 E HN 0.185 nan 8.360 nan 0.000 0.397 92 F N -0.147 119.742 119.950 -0.102 0.000 2.601 92 F HA 0.279 4.806 4.527 0.000 0.000 0.309 92 F C 0.207 176.010 175.800 0.005 0.000 1.089 92 F CA -0.882 57.110 58.000 -0.013 0.000 0.940 92 F CB 2.014 41.026 39.000 0.019 0.000 1.273 92 F HN 0.295 nan 8.300 nan 0.000 0.450 93 T N -0.319 114.393 114.554 0.263 0.000 2.952 93 T HA 0.687 5.037 4.350 -0.000 0.000 0.286 93 T C -0.964 173.914 174.700 0.297 0.000 1.024 93 T CA -0.827 61.421 62.100 0.247 0.000 1.029 93 T CB 1.788 70.764 68.868 0.180 0.000 1.094 93 T HN 0.498 nan 8.240 nan 0.000 0.515 94 L N 2.181 123.562 121.223 0.263 0.000 2.319 94 L HA 0.581 4.921 4.340 -0.000 0.000 0.280 94 L C 0.796 177.787 176.870 0.201 0.000 1.099 94 L CA 0.205 55.141 54.840 0.160 0.000 0.828 94 L CB 0.127 42.093 42.059 -0.155 0.000 1.150 94 L HN 1.006 nan 8.230 nan 0.000 0.442 95 G N 3.120 112.055 108.800 0.225 0.000 2.442 95 G HA2 0.153 4.113 3.960 -0.000 0.000 0.249 95 G HA3 0.153 4.113 3.960 -0.000 0.000 0.249 95 G C 0.308 175.344 174.900 0.226 0.000 1.263 95 G CA -0.143 45.076 45.100 0.198 0.000 0.846 95 G HN 0.964 nan 8.290 nan 0.000 0.555 96 N N 0.363 119.167 118.700 0.174 0.000 2.714 96 N HA -0.199 4.541 4.740 -0.000 0.000 0.253 96 N C 1.104 176.751 175.510 0.228 0.000 1.024 96 N CA 0.743 53.880 53.050 0.145 0.000 0.726 96 N CB -1.130 37.404 38.487 0.080 0.000 0.908 96 N HN 0.579 nan 8.380 nan 0.000 0.542 97 I N -0.226 120.500 120.570 0.260 0.000 2.361 97 I HA -0.275 3.895 4.170 -0.000 0.000 0.251 97 I C 2.239 178.526 176.117 0.284 0.000 1.133 97 I CA 2.135 63.644 61.300 0.348 0.000 1.413 97 I CB -0.170 37.970 38.000 0.233 0.000 1.073 97 I HN 0.529 nan 8.210 nan 0.000 0.424 98 K N 0.330 120.821 120.400 0.151 0.000 2.209 98 K HA -0.165 4.155 4.320 -0.000 0.000 0.204 98 K C 1.911 178.532 176.600 0.036 0.000 1.048 98 K CA 1.609 57.951 56.287 0.091 0.000 0.940 98 K CB -1.443 31.093 32.500 0.060 0.000 0.729 98 K HN 0.685 nan 8.250 nan 0.000 0.451 99 S N -0.922 114.747 115.700 -0.051 0.000 2.607 99 S HA 0.083 4.553 4.470 -0.000 0.000 0.224 99 S C 0.129 174.520 174.600 -0.348 0.000 0.969 99 S CA -0.251 57.821 58.200 -0.213 0.000 0.927 99 S CB -0.680 62.329 63.200 -0.318 0.000 0.772 99 S HN 0.524 nan 8.310 nan 0.000 0.533 100 Y N 2.437 122.774 120.300 0.061 0.000 2.356 100 Y HA 0.501 5.051 4.550 -0.000 0.000 0.334 100 Y C -2.634 173.295 175.900 0.047 0.000 0.958 100 Y CA -2.809 55.326 58.100 0.057 0.000 1.196 100 Y CB 1.056 39.563 38.460 0.078 0.000 1.137 100 Y HN 0.116 nan 8.280 nan 0.000 0.485 101 P HA 0.161 nan 4.420 nan 0.000 0.271 101 P C 0.842 178.205 177.300 0.104 0.000 1.226 101 P CA 0.532 63.688 63.100 0.093 0.000 0.765 101 P CB 1.012 32.743 31.700 0.053 0.000 0.835 102 G N 2.051 110.909 108.800 0.096 0.000 2.179 102 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 102 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 102 G C -0.241 174.730 174.900 0.119 0.000 0.977 102 G CA -0.191 44.965 45.100 0.094 0.000 0.641 102 G HN 0.573 nan 8.290 nan 0.000 0.533 103 L N 2.672 123.984 121.223 0.150 0.000 2.282 103 L HA 0.654 4.994 4.340 -0.000 0.000 0.287 103 L C 1.661 178.629 176.870 0.162 0.000 1.075 103 L CA 0.868 55.812 54.840 0.173 0.000 0.839 103 L CB 0.922 43.106 42.059 0.207 0.000 1.219 103 L HN 0.318 nan 8.230 nan 0.000 0.434 104 T N -0.556 114.083 114.554 0.141 0.000 3.044 104 T HA 0.262 4.612 4.350 -0.000 0.000 0.250 104 T C 0.675 175.452 174.700 0.128 0.000 1.081 104 T CA 0.350 62.522 62.100 0.120 0.000 1.040 104 T CB 0.008 68.930 68.868 0.090 0.000 0.962 104 T HN 0.478 nan 8.240 nan 0.000 0.506 105 S N -0.440 115.355 115.700 0.157 0.000 2.543 105 S HA 0.606 5.076 4.470 -0.000 0.000 0.274 105 S C -2.488 172.254 174.600 0.238 0.000 1.149 105 S CA -0.811 57.487 58.200 0.163 0.000 0.866 105 S CB 1.723 64.987 63.200 0.107 0.000 1.111 105 S HN 0.380 nan 8.310 nan 0.000 0.457 106 Y N 2.816 123.164 120.300 0.081 0.000 2.390 106 Y HA 0.674 5.224 4.550 0.000 0.000 0.324 106 Y C -1.988 173.948 175.900 0.061 0.000 1.151 106 Y CA -0.704 57.442 58.100 0.077 0.000 1.053 106 Y CB 1.394 39.901 38.460 0.078 0.000 1.277 106 Y HN 0.753 nan 8.280 nan 0.000 0.432 107 L N 6.476 127.599 121.223 -0.166 0.000 2.436 107 L HA 0.863 5.203 4.340 -0.000 0.000 0.268 107 L C -1.845 174.914 176.870 -0.186 0.000 0.974 107 L CA -0.774 54.030 54.840 -0.060 0.000 0.826 107 L CB 2.058 44.114 42.059 -0.005 0.000 1.291 107 L HN 0.390 nan 8.230 nan 0.000 0.406 108 V N 4.929 124.773 119.914 -0.118 0.000 2.555 108 V HA 0.680 4.800 4.120 -0.000 0.000 0.302 108 V C -0.432 175.573 176.094 -0.148 0.000 1.038 108 V CA -0.687 61.446 62.300 -0.279 0.000 0.887 108 V CB 1.817 33.410 31.823 -0.385 0.000 0.991 108 V HN 0.794 nan 8.190 nan 0.000 0.434 109 R N 3.036 123.422 120.500 -0.191 0.000 2.502 109 R HA 0.597 4.937 4.340 -0.000 0.000 0.298 109 R C -1.703 174.464 176.300 -0.221 0.000 1.018 109 R CA -0.492 55.517 56.100 -0.150 0.000 0.899 109 R CB 2.025 32.297 30.300 -0.047 0.000 1.181 109 R HN 0.552 nan 8.270 nan 0.000 0.444 110 V N 5.816 125.530 119.914 -0.332 0.000 2.439 110 V HA 0.024 4.144 4.120 -0.000 0.000 0.271 110 V C 1.301 177.252 176.094 -0.239 0.000 1.040 110 V CA -0.038 62.043 62.300 -0.365 0.000 1.002 110 V CB 1.162 32.609 31.823 -0.627 0.000 1.000 110 V HN 0.706 nan 8.190 nan 0.000 0.477 111 V N 3.868 123.673 119.914 -0.183 0.000 2.331 111 V HA 0.029 4.149 4.120 -0.000 0.000 0.242 111 V C 0.942 176.928 176.094 -0.181 0.000 1.034 111 V CA 1.644 63.828 62.300 -0.193 0.000 1.027 111 V CB 0.258 31.910 31.823 -0.284 0.000 0.667 111 V HN 0.974 nan 8.190 nan 0.000 0.457 112 S N -1.704 113.900 115.700 -0.162 0.000 2.537 112 S HA 0.661 5.131 4.470 -0.000 0.000 0.270 112 S C -0.747 173.798 174.600 -0.092 0.000 1.142 112 S CA -0.307 57.829 58.200 -0.108 0.000 0.870 112 S CB 2.477 65.620 63.200 -0.095 0.000 1.112 112 S HN 0.281 nan 8.310 nan 0.000 0.466 113 T N 0.726 115.191 114.554 -0.147 0.000 3.047 113 T HA 0.439 4.789 4.350 -0.000 0.000 0.340 113 T C -0.687 173.765 174.700 -0.413 0.000 1.421 113 T CA -0.427 61.512 62.100 -0.270 0.000 1.090 113 T CB 1.112 69.808 68.868 -0.287 0.000 1.292 113 T HN 0.840 nan 8.240 nan 0.000 0.480 114 N N 2.494 120.953 118.700 -0.402 0.000 2.236 114 N HA 0.120 4.860 4.740 -0.000 0.000 0.196 114 N C 0.729 176.275 175.510 0.058 0.000 1.114 114 N CA 0.262 53.195 53.050 -0.194 0.000 0.859 114 N CB -0.618 37.731 38.487 -0.230 0.000 0.982 114 N HN 0.803 nan 8.380 nan 0.000 0.493 115 Y N -0.704 119.697 120.300 0.169 0.000 2.884 115 Y HA -0.394 4.156 4.550 -0.000 0.000 0.483 115 Y C 1.242 177.220 175.900 0.129 0.000 1.209 115 Y CA 1.746 60.008 58.100 0.269 0.000 2.681 115 Y CB -1.942 36.608 38.460 0.149 0.000 0.894 115 Y HN 0.278 nan 8.280 nan 0.000 0.529 116 N N -0.314 118.489 118.700 0.171 0.000 2.395 116 N HA 0.010 4.749 4.740 -0.000 0.000 0.175 116 N C 1.403 176.921 175.510 0.014 0.000 1.029 116 N CA 1.087 54.158 53.050 0.035 0.000 0.897 116 N CB 0.010 38.520 38.487 0.039 0.000 0.991 116 N HN 0.585 nan 8.380 nan 0.000 0.441 117 Q N -0.840 119.003 119.800 0.072 0.000 2.644 117 Q HA 0.123 4.463 4.340 -0.000 0.000 0.220 117 Q C -0.257 175.957 176.000 0.356 0.000 0.866 117 Q CA 0.387 56.284 55.803 0.156 0.000 0.915 117 Q CB 0.604 29.462 28.738 0.200 0.000 1.191 117 Q HN 0.474 nan 8.270 nan 0.000 0.641 118 H N -1.673 117.612 119.070 0.358 0.000 2.977 118 H HA 0.858 5.414 4.556 -0.000 0.000 0.350 118 H C -1.513 173.871 175.328 0.093 0.000 1.238 118 H CA -1.072 55.155 56.048 0.298 0.000 1.124 118 H CB 1.850 31.702 29.762 0.150 0.000 1.866 118 H HN 0.153 nan 8.280 nan 0.000 0.550 119 A N 1.366 124.220 122.820 0.057 0.000 2.594 119 A HA 0.566 4.886 4.320 -0.000 0.000 0.296 119 A C -1.463 176.069 177.584 -0.086 0.000 1.061 119 A CA -0.882 51.082 52.037 -0.121 0.000 0.689 119 A CB 1.492 20.203 19.000 -0.481 0.000 1.280 119 A HN 0.648 nan 8.150 nan 0.000 0.406 120 M N 1.896 121.450 119.600 -0.076 0.000 2.321 120 M HA 0.560 5.040 4.480 -0.000 0.000 0.315 120 M C -1.336 174.897 176.300 -0.111 0.000 1.052 120 M CA -0.712 54.542 55.300 -0.078 0.000 0.936 120 M CB 2.021 34.608 32.600 -0.021 0.000 1.639 120 M HN 0.456 nan 8.290 nan 0.000 0.433 121 V N 3.558 123.397 119.914 -0.126 0.000 2.638 121 V HA 0.459 4.579 4.120 -0.000 0.000 0.306 121 V C -1.166 174.875 176.094 -0.087 0.000 1.052 121 V CA -0.774 61.414 62.300 -0.188 0.000 0.885 121 V CB 2.144 33.796 31.823 -0.285 0.000 0.999 121 V HN 0.718 nan 8.190 nan 0.000 0.424 122 F N 5.109 124.888 119.950 -0.284 0.000 2.408 122 F HA 0.770 5.297 4.527 0.000 0.000 0.344 122 F C -0.972 174.585 175.800 -0.405 0.000 1.112 122 F CA -0.448 57.479 58.000 -0.121 0.000 1.096 122 F CB 0.817 39.813 39.000 -0.007 0.000 1.129 122 F HN 0.363 nan 8.300 nan 0.000 0.486 123 F N 5.034 124.608 119.950 -0.627 0.000 2.520 123 F HA 0.524 5.051 4.527 0.000 0.000 0.322 123 F C -0.456 174.861 175.800 -0.805 0.000 1.103 123 F CA -0.913 56.748 58.000 -0.565 0.000 0.926 123 F CB 2.087 40.903 39.000 -0.307 0.000 1.154 123 F HN 0.316 nan 8.300 nan 0.000 0.453 124 K N 3.385 123.515 120.400 -0.450 0.000 2.513 124 K HA 0.551 4.871 4.320 -0.000 0.000 0.251 124 K C -1.619 174.811 176.600 -0.284 0.000 0.939 124 K CA -0.833 55.288 56.287 -0.276 0.000 0.793 124 K CB 2.085 34.530 32.500 -0.092 0.000 1.241 124 K HN 0.786 nan 8.250 nan 0.000 0.431 125 K N 0.691 121.031 120.400 -0.099 0.000 2.508 125 K HA 0.479 4.799 4.320 -0.000 0.000 0.260 125 K C -1.474 175.201 176.600 0.124 0.000 0.949 125 K CA -1.008 55.284 56.287 0.008 0.000 0.834 125 K CB 2.131 34.685 32.500 0.089 0.000 1.365 125 K HN 0.159 nan 8.250 nan 0.000 0.437 126 V N 1.695 121.690 119.914 0.134 0.000 2.313 126 V HA 0.335 4.455 4.120 -0.000 0.000 0.278 126 V C -0.844 175.345 176.094 0.159 0.000 1.017 126 V CA -0.503 61.867 62.300 0.118 0.000 0.823 126 V CB 1.021 32.888 31.823 0.072 0.000 1.010 126 V HN 0.826 nan 8.190 nan 0.000 0.443 127 S N 4.335 120.164 115.700 0.214 0.000 2.519 127 S HA 0.458 4.928 4.470 -0.000 0.000 0.309 127 S C 0.044 174.753 174.600 0.181 0.000 1.100 127 S CA -0.492 57.836 58.200 0.213 0.000 1.059 127 S CB 0.940 64.291 63.200 0.251 0.000 1.008 127 S HN 0.754 nan 8.310 nan 0.000 0.478 128 Q N 2.716 122.589 119.800 0.121 0.000 2.453 128 Q HA -0.244 4.096 4.340 -0.000 0.000 0.294 128 Q C 0.121 176.155 176.000 0.056 0.000 1.295 128 Q CA 1.128 56.982 55.803 0.085 0.000 0.853 128 Q CB -2.698 26.095 28.738 0.092 0.000 1.193 128 Q HN 1.012 nan 8.270 nan 0.000 0.461 129 N N -1.261 117.468 118.700 0.048 0.000 2.678 129 N HA -0.251 4.489 4.740 -0.000 0.000 0.250 129 N C -0.419 175.077 175.510 -0.023 0.000 1.136 129 N CA 1.542 54.602 53.050 0.018 0.000 0.757 129 N CB -0.461 38.034 38.487 0.013 0.000 1.135 129 N HN 0.450 nan 8.380 nan 0.000 0.565 130 R N 0.789 121.259 120.500 -0.050 0.000 2.393 130 R HA 0.298 4.638 4.340 -0.000 0.000 0.310 130 R C -0.349 175.773 176.300 -0.296 0.000 0.968 130 R CA -0.590 55.381 56.100 -0.215 0.000 0.867 130 R CB 1.307 31.409 30.300 -0.330 0.000 1.124 130 R HN 0.197 nan 8.270 nan 0.000 0.450 131 E N 3.576 123.612 120.200 -0.272 0.000 2.001 131 E HA 0.106 4.456 4.350 -0.000 0.000 0.279 131 E C -1.133 175.360 176.600 -0.178 0.000 1.045 131 E CA -0.323 55.992 56.400 -0.142 0.000 0.833 131 E CB 0.442 30.113 29.700 -0.049 0.000 1.077 131 E HN 0.414 nan 8.360 nan 0.000 0.397 132 Y N 4.008 124.347 120.300 0.065 0.000 2.334 132 Y HA 0.386 4.936 4.550 0.000 0.000 0.328 132 Y C -0.089 175.865 175.900 0.090 0.000 1.130 132 Y CA -0.809 57.317 58.100 0.044 0.000 1.163 132 Y CB 0.873 39.317 38.460 -0.026 0.000 1.207 132 Y HN 0.398 nan 8.280 nan 0.000 0.471 133 F N 0.502 120.472 119.950 0.035 0.000 2.599 133 F HA 0.839 5.366 4.527 0.000 0.000 0.311 133 F C -1.496 174.246 175.800 -0.097 0.000 1.076 133 F CA -1.597 56.316 58.000 -0.145 0.000 0.937 133 F CB 1.761 40.655 39.000 -0.176 0.000 1.282 133 F HN 0.436 nan 8.300 nan 0.000 0.460 134 K N 1.900 122.209 120.400 -0.152 0.000 2.512 134 K HA 0.830 5.150 4.320 -0.000 0.000 0.263 134 K C -2.149 174.532 176.600 0.134 0.000 0.966 134 K CA -0.950 55.286 56.287 -0.085 0.000 0.851 134 K CB 2.644 35.107 32.500 -0.062 0.000 1.395 134 K HN 0.639 nan 8.250 nan 0.000 0.440 135 I N 1.312 122.022 120.570 0.232 0.000 2.436 135 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 135 I C -0.409 175.947 176.117 0.399 0.000 1.010 135 I CA -0.397 61.146 61.300 0.406 0.000 1.098 135 I CB 2.139 40.440 38.000 0.502 0.000 1.266 135 I HN 0.769 nan 8.210 nan 0.000 0.434 136 T N 4.370 119.076 114.554 0.253 0.000 2.795 136 T HA 0.583 4.933 4.350 -0.000 0.000 0.282 136 T C -0.362 174.149 174.700 -0.315 0.000 0.980 136 T CA -0.711 61.343 62.100 -0.077 0.000 1.012 136 T CB 1.269 69.968 68.868 -0.282 0.000 0.936 136 T HN 0.492 nan 8.240 nan 0.000 0.457 137 L N 4.260 125.124 121.223 -0.599 0.000 2.255 137 L HA 0.394 4.734 4.340 -0.000 0.000 0.289 137 L C -1.120 175.600 176.870 -0.250 0.000 1.046 137 L CA -0.930 53.540 54.840 -0.617 0.000 0.816 137 L CB 0.164 41.525 42.059 -1.163 0.000 1.197 137 L HN 0.719 nan 8.230 nan 0.000 0.427 138 Y N 2.782 123.009 120.300 -0.121 0.000 2.310 138 Y HA 0.577 5.127 4.550 -0.000 0.000 0.326 138 Y C 0.801 176.820 175.900 0.198 0.000 1.151 138 Y CA -1.181 56.906 58.100 -0.022 0.000 1.195 138 Y CB 1.957 40.187 38.460 -0.383 0.000 1.210 138 Y HN 0.527 nan 8.280 nan 0.000 0.483 139 G N 2.170 111.293 108.800 0.537 0.000 2.566 139 G HA2 0.437 4.397 3.960 -0.000 0.000 0.311 139 G HA3 0.437 4.397 3.960 -0.000 0.000 0.311 139 G C 0.209 175.385 174.900 0.460 0.000 1.322 139 G CA -0.758 44.624 45.100 0.470 0.000 0.969 139 G HN 0.562 nan 8.290 nan 0.000 0.490 140 R N -0.049 120.621 120.500 0.284 0.000 2.189 140 R HA 0.087 4.427 4.340 -0.000 0.000 0.218 140 R C 1.794 178.187 176.300 0.155 0.000 1.074 140 R CA 1.497 57.588 56.100 -0.014 0.000 0.991 140 R CB -0.035 30.176 30.300 -0.148 0.000 0.883 140 R HN 0.694 nan 8.270 nan 0.000 0.457 141 T N -3.827 110.851 114.554 0.207 0.000 2.905 141 T HA 0.315 4.665 4.350 -0.000 0.000 0.283 141 T C 0.597 175.330 174.700 0.056 0.000 1.031 141 T CA -0.891 61.297 62.100 0.146 0.000 1.002 141 T CB 1.629 70.524 68.868 0.045 0.000 1.200 141 T HN -0.066 nan 8.240 nan 0.000 0.560 142 K N 0.006 120.256 120.400 -0.250 0.000 2.439 142 K HA 0.110 4.430 4.320 -0.000 0.000 0.197 142 K C -0.103 176.448 176.600 -0.081 0.000 1.041 142 K CA 0.737 56.843 56.287 -0.302 0.000 0.970 142 K CB 0.041 32.282 32.500 -0.431 0.000 0.773 142 K HN 0.556 nan 8.250 nan 0.000 0.479 143 E N 0.348 120.530 120.200 -0.029 0.000 2.207 143 E HA 0.513 4.863 4.350 -0.000 0.000 0.270 143 E C -0.875 175.753 176.600 0.047 0.000 0.927 143 E CA -0.461 55.943 56.400 0.006 0.000 0.799 143 E CB 2.002 31.697 29.700 -0.008 0.000 1.172 143 E HN -0.059 nan 8.360 nan 0.000 0.404 144 L N 0.519 121.771 121.223 0.048 0.000 2.415 144 L HA 0.521 4.861 4.340 -0.000 0.000 0.256 144 L C -0.143 176.742 176.870 0.025 0.000 1.010 144 L CA -1.260 53.614 54.840 0.056 0.000 0.826 144 L CB 2.396 44.502 42.059 0.079 0.000 1.405 144 L HN 0.674 nan 8.230 nan 0.000 0.410 145 T N -2.443 112.123 114.554 0.019 0.000 2.856 145 T HA 0.065 4.415 4.350 -0.000 0.000 0.306 145 T C 1.098 175.793 174.700 -0.009 0.000 1.062 145 T CA -0.318 61.784 62.100 0.003 0.000 1.083 145 T CB 1.083 69.954 68.868 0.006 0.000 0.984 145 T HN 0.565 nan 8.240 nan 0.000 0.542 146 S N 0.472 116.160 115.700 -0.019 0.000 2.387 146 S HA -0.145 4.325 4.470 -0.000 0.000 0.230 146 S C 1.983 176.582 174.600 -0.002 0.000 1.035 146 S CA 1.083 59.266 58.200 -0.027 0.000 1.014 146 S CB -0.456 62.728 63.200 -0.027 0.000 0.836 146 S HN 0.791 nan 8.310 nan 0.000 0.466 147 E N 1.097 121.297 120.200 -0.000 0.000 2.033 147 E HA -0.152 4.198 4.350 -0.000 0.000 0.199 147 E C 2.064 178.670 176.600 0.009 0.000 1.011 147 E CA 1.187 57.590 56.400 0.004 0.000 0.815 147 E CB -0.324 29.374 29.700 -0.004 0.000 0.755 147 E HN 0.454 nan 8.360 nan 0.000 0.451 148 L N 0.583 121.795 121.223 -0.018 0.000 2.093 148 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 148 L C 2.753 179.688 176.870 0.108 0.000 1.085 148 L CA 1.244 56.066 54.840 -0.030 0.000 0.755 148 L CB -0.362 41.617 42.059 -0.133 0.000 0.904 148 L HN 0.087 nan 8.230 nan 0.000 0.435 149 K N 0.275 120.747 120.400 0.119 0.000 2.009 149 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 149 K C 2.116 178.886 176.600 0.284 0.000 1.049 149 K CA 1.969 58.394 56.287 0.230 0.000 0.929 149 K CB -0.046 32.446 32.500 -0.013 0.000 0.714 149 K HN 0.061 nan 8.250 nan 0.000 0.440 150 E N 0.067 120.352 120.200 0.142 0.000 2.153 150 E HA -0.149 4.200 4.350 -0.000 0.000 0.194 150 E C 1.735 178.427 176.600 0.153 0.000 0.988 150 E CA 1.369 57.847 56.400 0.129 0.000 0.811 150 E CB -0.612 29.127 29.700 0.065 0.000 0.746 150 E HN 0.526 nan 8.360 nan 0.000 0.466 151 N N -0.589 118.201 118.700 0.150 0.000 2.188 151 N HA -0.063 4.677 4.740 -0.000 0.000 0.184 151 N C 1.439 177.090 175.510 0.236 0.000 1.018 151 N CA 1.263 54.400 53.050 0.145 0.000 0.858 151 N CB -0.272 38.265 38.487 0.084 0.000 0.989 151 N HN 0.385 nan 8.380 nan 0.000 0.426 152 F N 0.464 120.504 119.950 0.149 0.000 2.163 152 F HA 0.082 4.609 4.527 0.000 0.000 0.297 152 F C 1.818 177.752 175.800 0.223 0.000 1.094 152 F CA 0.929 59.048 58.000 0.199 0.000 1.290 152 F CB -0.073 39.040 39.000 0.188 0.000 1.017 152 F HN 0.011 nan 8.300 nan 0.000 0.483 153 I N 0.364 121.020 120.570 0.143 0.000 2.226 153 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 153 I C 2.555 178.662 176.117 -0.016 0.000 1.100 153 I CA 1.521 62.836 61.300 0.024 0.000 1.374 153 I CB -0.479 37.635 38.000 0.190 0.000 1.057 153 I HN 0.109 nan 8.210 nan 0.000 0.413 154 R N 0.526 121.064 120.500 0.062 0.000 2.092 154 R HA -0.204 4.136 4.340 -0.000 0.000 0.231 154 R C 2.296 178.638 176.300 0.069 0.000 1.119 154 R CA 1.525 57.662 56.100 0.061 0.000 0.970 154 R CB -0.346 30.006 30.300 0.086 0.000 0.864 154 R HN 0.265 nan 8.270 nan 0.000 0.440 155 F N 0.675 120.588 119.950 -0.061 0.000 2.163 155 F HA -0.030 4.497 4.527 -0.000 0.000 0.297 155 F C 2.022 177.763 175.800 -0.099 0.000 1.094 155 F CA 1.524 59.487 58.000 -0.063 0.000 1.290 155 F CB -0.425 38.561 39.000 -0.024 0.000 1.017 155 F HN -0.046 nan 8.300 nan 0.000 0.483 156 S N 0.642 116.153 115.700 -0.315 0.000 2.359 156 S HA -0.237 4.233 4.470 -0.000 0.000 0.224 156 S C 1.943 176.393 174.600 -0.249 0.000 1.035 156 S CA 1.711 59.681 58.200 -0.382 0.000 1.018 156 S CB -0.406 62.510 63.200 -0.473 0.000 0.876 156 S HN 0.396 nan 8.310 nan 0.000 0.448 157 K N 1.347 121.646 120.400 -0.169 0.000 2.097 157 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 157 K C 2.485 179.014 176.600 -0.118 0.000 1.049 157 K CA 1.395 57.620 56.287 -0.103 0.000 0.933 157 K CB -0.276 32.193 32.500 -0.052 0.000 0.717 157 K HN 0.485 nan 8.250 nan 0.000 0.442 158 S N 0.813 116.420 115.700 -0.156 0.000 2.507 158 S HA -0.047 4.423 4.470 -0.000 0.000 0.235 158 S C 1.563 176.029 174.600 -0.222 0.000 0.988 158 S CA 0.693 58.801 58.200 -0.153 0.000 0.944 158 S CB -0.244 62.894 63.200 -0.104 0.000 0.762 158 S HN 0.223 nan 8.310 nan 0.000 0.526 159 L N 0.681 121.730 121.223 -0.290 0.000 2.628 159 L HA 0.395 4.735 4.340 -0.000 0.000 0.229 159 L C 1.629 178.433 176.870 -0.110 0.000 1.137 159 L CA 0.239 54.927 54.840 -0.252 0.000 0.909 159 L CB -0.429 41.462 42.059 -0.279 0.000 1.137 159 L HN 0.559 nan 8.230 nan 0.000 0.470 160 G N 0.745 109.495 108.800 -0.085 0.000 2.132 160 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.234 160 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.234 160 G C 0.018 174.908 174.900 -0.017 0.000 0.989 160 G CA -0.359 44.715 45.100 -0.043 0.000 0.676 160 G HN 0.215 nan 8.290 nan 0.000 0.522 161 L N 2.176 123.387 121.223 -0.019 0.000 2.276 161 L HA 0.466 4.806 4.340 -0.000 0.000 0.286 161 L C -1.216 175.640 176.870 -0.024 0.000 1.061 161 L CA -2.100 52.714 54.840 -0.045 0.000 0.807 161 L CB 1.244 43.274 42.059 -0.049 0.000 1.177 161 L HN 0.010 nan 8.230 nan 0.000 0.429 162 P HA 0.113 nan 4.420 nan 0.000 0.279 162 P C 0.177 177.524 177.300 0.078 0.000 1.276 162 P CA -0.459 62.670 63.100 0.048 0.000 0.801 162 P CB 1.143 32.888 31.700 0.076 0.000 1.127 163 E N 0.860 121.099 120.200 0.066 0.000 2.130 163 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 163 E C 1.466 178.112 176.600 0.077 0.000 0.998 163 E CA 1.354 57.798 56.400 0.073 0.000 0.806 163 E CB -0.518 29.223 29.700 0.069 0.000 0.738 163 E HN 0.538 nan 8.360 nan 0.000 0.459 164 N N 0.024 118.763 118.700 0.066 0.000 2.550 164 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 164 N C 0.859 176.315 175.510 -0.091 0.000 1.110 164 N CA 0.706 53.757 53.050 0.002 0.000 0.912 164 N CB -0.437 38.038 38.487 -0.019 0.000 0.968 164 N HN 0.274 nan 8.380 nan 0.000 0.448 165 H N 0.024 119.082 119.070 -0.019 0.000 2.537 165 H HA 0.359 4.915 4.556 -0.000 0.000 0.295 165 H C -0.216 175.075 175.328 -0.062 0.000 1.054 165 H CA -0.088 55.931 56.048 -0.048 0.000 1.156 165 H CB 0.634 30.354 29.762 -0.071 0.000 1.468 165 H HN 0.190 nan 8.280 nan 0.000 0.551 166 I N 1.516 122.105 120.570 0.030 0.000 2.468 166 I HA 0.192 4.362 4.170 -0.000 0.000 0.284 166 I C -0.506 175.595 176.117 -0.026 0.000 1.038 166 I CA -0.566 60.725 61.300 -0.016 0.000 1.083 166 I CB 2.279 40.274 38.000 -0.007 0.000 1.223 166 I HN -0.240 nan 8.210 nan 0.000 0.443 167 V N 6.134 125.986 119.914 -0.104 0.000 2.667 167 V HA 0.460 4.580 4.120 -0.000 0.000 0.308 167 V C -0.759 175.160 176.094 -0.291 0.000 1.048 167 V CA -0.537 61.723 62.300 -0.067 0.000 0.928 167 V CB 2.244 34.064 31.823 -0.005 0.000 1.004 167 V HN 0.390 nan 8.190 nan 0.000 0.444 168 F N 3.673 123.684 119.950 0.102 0.000 2.443 168 F HA 0.456 4.982 4.527 -0.000 0.000 0.369 168 F C -2.154 173.681 175.800 0.057 0.000 1.090 168 F CA -2.207 55.839 58.000 0.076 0.000 1.129 168 F CB 1.124 40.167 39.000 0.072 0.000 1.367 168 F HN 0.311 nan 8.300 nan 0.000 0.465 169 P HA -0.035 nan 4.420 nan 0.000 0.262 169 P C -0.336 177.039 177.300 0.125 0.000 1.182 169 P CA -0.085 63.094 63.100 0.130 0.000 0.761 169 P CB 0.457 32.228 31.700 0.118 0.000 0.795 170 V N 2.453 122.432 119.914 0.107 0.000 2.572 170 V HA 0.292 4.411 4.120 -0.000 0.000 0.291 170 V C -2.309 173.823 176.094 0.063 0.000 1.039 170 V CA -2.095 60.254 62.300 0.080 0.000 1.055 170 V CB -0.158 31.708 31.823 0.070 0.000 0.969 170 V HN 0.382 nan 8.190 nan 0.000 0.482 171 P HA 0.358 nan 4.420 nan 0.000 0.266 171 P C -0.231 177.073 177.300 0.006 0.000 1.195 171 P CA 0.261 63.356 63.100 -0.010 0.000 0.768 171 P CB 0.371 32.041 31.700 -0.049 0.000 0.838 172 I N -1.208 119.364 120.570 0.003 0.000 3.174 172 I HA 0.524 4.693 4.170 -0.000 0.000 0.313 172 I C -0.210 175.886 176.117 -0.035 0.000 1.155 172 I CA -0.823 60.482 61.300 0.008 0.000 0.977 172 I CB 2.501 40.543 38.000 0.070 0.000 1.248 172 I HN -0.013 nan 8.210 nan 0.000 0.453 173 D N 0.063 120.425 120.400 -0.064 0.000 2.380 173 D HA 0.031 4.671 4.640 -0.000 0.000 0.212 173 D C 0.254 176.486 176.300 -0.114 0.000 1.021 173 D CA 0.597 54.553 54.000 -0.074 0.000 0.884 173 D CB 0.289 41.046 40.800 -0.071 0.000 1.001 173 D HN 0.452 nan 8.370 nan 0.000 0.506 174 Q N 0.354 120.010 119.800 -0.241 0.000 2.274 174 Q HA 0.058 4.398 4.340 -0.000 0.000 0.280 174 Q C 0.971 176.821 176.000 -0.251 0.000 1.047 174 Q CA 0.192 55.736 55.803 -0.431 0.000 0.907 174 Q CB 1.305 29.336 28.738 -1.178 0.000 1.171 174 Q HN 0.321 nan 8.270 nan 0.000 0.381 175 c N 0.365 118.880 118.600 -0.141 0.000 5.885 175 c HA -0.296 4.274 4.570 -0.000 0.000 0.327 175 c C 1.693 175.813 174.090 0.051 0.000 2.426 175 c CA 0.905 57.221 56.329 -0.021 0.000 2.190 175 c CB -1.971 40.529 42.510 -0.016 0.000 3.229 175 c HN 0.962 nan 8.230 nan 0.000 0.266 176 I N -0.579 120.040 120.570 0.081 0.000 3.793 176 I HA 0.287 4.457 4.170 -0.000 0.000 0.315 176 I C 0.294 176.539 176.117 0.214 0.000 1.275 176 I CA 0.761 62.163 61.300 0.170 0.000 1.214 176 I CB -0.243 37.930 38.000 0.288 0.000 1.018 176 I HN 0.326 nan 8.210 nan 0.000 0.439 177 D N 0.000 120.480 120.400 0.134 0.000 6.856 177 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 177 D CA 0.000 54.072 54.000 0.121 0.000 0.868 177 D CB 0.000 40.841 40.800 0.068 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683