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 6q21_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQHKLRK L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.264 176.300 -0.060 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 T N 2.821 117.329 114.554 -0.076 0.000 2.823 2 T HA 0.412 4.762 4.350 -0.000 0.000 0.279 2 T C -0.821 173.700 174.700 -0.297 0.000 0.998 2 T CA -0.586 61.374 62.100 -0.233 0.000 0.994 2 T CB 1.767 70.408 68.868 -0.377 0.000 0.960 2 T HN 0.576 nan 8.240 nan 0.000 0.448 3 E N 1.620 121.626 120.200 -0.324 0.000 2.259 3 E HA 0.298 4.647 4.350 -0.000 0.000 0.281 3 E C -1.268 175.107 176.600 -0.375 0.000 1.027 3 E CA -0.348 55.916 56.400 -0.227 0.000 0.838 3 E CB 0.769 30.399 29.700 -0.117 0.000 1.066 3 E HN 0.543 nan 8.360 nan 0.000 0.401 4 Y N 1.831 122.130 120.300 -0.001 0.000 2.338 4 Y HA 0.268 4.818 4.550 -0.000 0.000 0.333 4 Y C -0.256 175.642 175.900 -0.004 0.000 0.968 4 Y CA -0.887 57.215 58.100 0.002 0.000 1.123 4 Y CB 1.537 40.003 38.460 0.011 0.000 1.165 4 Y HN 0.218 nan 8.280 nan 0.000 0.452 5 K N 4.831 125.305 120.400 0.123 0.000 2.268 5 K HA 0.489 4.809 4.320 -0.000 0.000 0.276 5 K C -1.075 175.514 176.600 -0.018 0.000 1.080 5 K CA -0.125 56.189 56.287 0.044 0.000 0.910 5 K CB 0.638 33.146 32.500 0.014 0.000 1.163 5 K HN 0.532 nan 8.250 nan 0.000 0.465 6 L N 3.306 124.526 121.223 -0.005 0.000 2.309 6 L HA 0.547 4.886 4.340 -0.000 0.000 0.282 6 L C -0.472 176.348 176.870 -0.084 0.000 1.036 6 L CA -1.291 53.515 54.840 -0.056 0.000 0.806 6 L CB 1.604 43.715 42.059 0.087 0.000 1.220 6 L HN 0.227 nan 8.230 nan 0.000 0.429 7 V N 3.493 123.283 119.914 -0.206 0.000 2.483 7 V HA 0.321 4.441 4.120 -0.000 0.000 0.297 7 V C -0.053 176.060 176.094 0.030 0.000 1.027 7 V CA -0.663 61.601 62.300 -0.059 0.000 0.855 7 V CB 2.275 34.075 31.823 -0.039 0.000 0.995 7 V HN 0.426 nan 8.190 nan 0.000 0.424 8 V N 6.169 126.122 119.914 0.064 0.000 2.406 8 V HA 0.598 4.718 4.120 -0.000 0.000 0.272 8 V C 0.052 176.176 176.094 0.049 0.000 1.043 8 V CA -0.286 62.035 62.300 0.035 0.000 0.915 8 V CB 1.426 33.258 31.823 0.016 0.000 0.988 8 V HN 0.762 nan 8.190 nan 0.000 0.466 9 V N 2.154 122.074 119.914 0.009 0.000 2.962 9 V HA 1.157 5.277 4.120 -0.000 0.000 0.313 9 V C -0.062 175.845 176.094 -0.312 0.000 1.099 9 V CA -0.007 62.231 62.300 -0.104 0.000 0.971 9 V CB 1.707 33.492 31.823 -0.063 0.000 1.028 9 V HN 1.271 nan 8.190 nan 0.000 0.430 10 G N 0.524 109.008 108.800 -0.526 0.000 2.316 10 G HA2 0.723 4.683 3.960 -0.000 0.000 0.296 10 G HA3 0.723 4.683 3.960 -0.000 0.000 0.296 10 G C -0.575 174.180 174.900 -0.242 0.000 1.399 10 G CA -0.158 44.655 45.100 -0.477 0.000 0.833 10 G HN 1.814 nan 8.290 nan 0.000 0.565 11 A N -0.715 122.117 122.820 0.019 0.000 2.327 11 A HA 0.736 5.056 4.320 -0.000 0.000 0.255 11 A C 1.268 178.893 177.584 0.069 0.000 1.099 11 A CA 0.675 52.800 52.037 0.146 0.000 0.801 11 A CB -0.079 19.053 19.000 0.221 0.000 1.062 11 A HN 2.256 nan 8.150 nan 0.000 0.496 12 G N -1.322 107.515 108.800 0.062 0.000 2.414 12 G HA2 0.498 4.457 3.960 -0.000 0.000 0.236 12 G HA3 0.498 4.457 3.960 -0.000 0.000 0.236 12 G C 1.191 176.121 174.900 0.050 0.000 1.293 12 G CA 0.521 45.645 45.100 0.039 0.000 0.869 12 G HN 2.317 nan 8.290 nan 0.000 0.556 13 G N -0.175 108.649 108.800 0.040 0.000 2.168 13 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.257 13 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.257 13 G C 1.176 176.103 174.900 0.045 0.000 0.997 13 G CA 1.052 46.177 45.100 0.042 0.000 0.708 13 G HN 1.938 nan 8.290 nan 0.000 0.520 14 V N -2.949 116.989 119.914 0.040 0.000 3.041 14 V HA 0.514 4.634 4.120 -0.000 0.000 0.260 14 V C 1.949 178.045 176.094 0.004 0.000 1.105 14 V CA 1.554 63.877 62.300 0.038 0.000 1.125 14 V CB -0.207 31.648 31.823 0.053 0.000 0.730 14 V HN 2.228 nan 8.190 nan 0.000 0.479 15 G N 0.116 108.910 108.800 -0.010 0.000 2.145 15 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.145 15 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.145 15 G C 0.541 175.402 174.900 -0.065 0.000 1.017 15 G CA 0.241 45.320 45.100 -0.034 0.000 0.682 15 G HN 0.452 nan 8.290 nan 0.000 0.504 16 K N 0.453 120.820 120.400 -0.056 0.000 2.063 16 K HA -0.046 4.274 4.320 -0.000 0.000 0.208 16 K C 2.571 179.108 176.600 -0.106 0.000 1.048 16 K CA 1.705 57.953 56.287 -0.066 0.000 0.928 16 K CB -0.205 32.270 32.500 -0.042 0.000 0.713 16 K HN 0.311 nan 8.250 nan 0.000 0.442 17 S N 0.808 116.431 115.700 -0.129 0.000 2.368 17 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 17 S C 2.146 176.518 174.600 -0.380 0.000 1.029 17 S CA 1.121 59.145 58.200 -0.294 0.000 0.988 17 S CB -0.188 62.882 63.200 -0.218 0.000 0.838 17 S HN 0.432 nan 8.310 nan 0.000 0.462 18 A N 1.391 124.043 122.820 -0.281 0.000 1.902 18 A HA -0.063 4.256 4.320 -0.000 0.000 0.217 18 A C 2.088 179.537 177.584 -0.225 0.000 1.181 18 A CA 1.254 53.095 52.037 -0.327 0.000 0.623 18 A CB -0.768 18.034 19.000 -0.331 0.000 0.818 18 A HN 0.384 nan 8.150 nan 0.000 0.443 19 L N -0.180 120.967 121.223 -0.127 0.000 1.989 19 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 19 L C 2.670 179.551 176.870 0.019 0.000 1.071 19 L CA 2.714 57.545 54.840 -0.015 0.000 0.749 19 L CB -1.185 40.866 42.059 -0.014 0.000 0.890 19 L HN 0.416 nan 8.230 nan 0.000 0.431 20 T N -0.596 113.913 114.554 -0.074 0.000 2.746 20 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 20 T C 1.879 176.301 174.700 -0.462 0.000 1.039 20 T CA 1.502 63.455 62.100 -0.246 0.000 1.142 20 T CB -0.207 68.436 68.868 -0.374 0.000 0.866 20 T HN 0.103 nan 8.240 nan 0.000 0.444 21 I N 1.278 121.559 120.570 -0.482 0.000 2.226 21 I HA -0.110 4.060 4.170 -0.000 0.000 0.245 21 I C 2.627 178.611 176.117 -0.221 0.000 1.100 21 I CA 1.141 62.181 61.300 -0.434 0.000 1.374 21 I CB -0.670 37.064 38.000 -0.443 0.000 1.057 21 I HN 0.157 nan 8.210 nan 0.000 0.413 22 Q N -0.341 119.359 119.800 -0.168 0.000 2.061 22 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 22 Q C 2.439 178.388 176.000 -0.084 0.000 0.984 22 Q CA 1.571 57.338 55.803 -0.061 0.000 0.846 22 Q CB -0.684 28.044 28.738 -0.017 0.000 0.902 22 Q HN 0.427 nan 8.270 nan 0.000 0.421 23 L N 0.056 121.176 121.223 -0.172 0.000 2.046 23 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 23 L C 1.992 178.742 176.870 -0.201 0.000 1.077 23 L CA 1.218 55.906 54.840 -0.253 0.000 0.747 23 L CB -0.250 41.444 42.059 -0.609 0.000 0.896 23 L HN 0.078 nan 8.230 nan 0.000 0.432 24 I N -0.899 119.541 120.570 -0.217 0.000 2.272 24 I HA -0.144 4.026 4.170 -0.000 0.000 0.235 24 I C 2.278 178.371 176.117 -0.041 0.000 1.071 24 I CA 1.271 62.494 61.300 -0.128 0.000 1.374 24 I CB -0.617 37.291 38.000 -0.154 0.000 1.121 24 I HN 0.268 nan 8.210 nan 0.000 0.420 25 Q N 0.372 120.174 119.800 0.003 0.000 2.472 25 Q HA -0.022 4.318 4.340 -0.000 0.000 0.208 25 Q C 0.386 176.424 176.000 0.064 0.000 0.958 25 Q CA 0.295 56.148 55.803 0.083 0.000 0.932 25 Q CB -0.246 28.667 28.738 0.293 0.000 1.007 25 Q HN 0.507 nan 8.270 nan 0.000 0.508 26 N N 0.553 119.309 118.700 0.093 0.000 2.850 26 N HA -0.167 4.572 4.740 -0.000 0.000 0.249 26 N C -0.670 174.944 175.510 0.173 0.000 1.060 26 N CA 1.270 54.360 53.050 0.067 0.000 0.825 26 N CB -1.212 37.267 38.487 -0.014 0.000 1.132 26 N HN 0.725 nan 8.380 nan 0.000 0.564 27 H N -3.703 115.361 119.070 -0.010 0.000 3.016 27 H HA 0.403 4.959 4.556 -0.000 0.000 0.362 27 H C -0.686 174.674 175.328 0.053 0.000 1.233 27 H CA -1.030 55.040 56.048 0.036 0.000 1.124 27 H CB 0.520 30.304 29.762 0.038 0.000 1.850 27 H HN -0.046 nan 8.280 nan 0.000 0.549 28 F N 3.864 123.763 119.950 -0.084 0.000 2.613 28 F HA 0.200 4.727 4.527 -0.000 0.000 0.341 28 F C -0.154 175.506 175.800 -0.234 0.000 1.288 28 F CA -0.595 57.320 58.000 -0.142 0.000 1.103 28 F CB -0.054 38.905 39.000 -0.069 0.000 1.423 28 F HN 0.483 nan 8.300 nan 0.000 0.651 29 V N 5.297 124.815 119.914 -0.661 0.000 2.383 29 V HA 0.274 4.394 4.120 -0.000 0.000 0.275 29 V C 0.771 176.467 176.094 -0.665 0.000 1.036 29 V CA -0.581 61.384 62.300 -0.559 0.000 0.889 29 V CB 1.377 32.926 31.823 -0.457 0.000 0.985 29 V HN 0.728 nan 8.190 nan 0.000 0.459 30 D N 4.329 124.426 120.400 -0.504 0.000 2.074 30 D HA -0.136 4.504 4.640 -0.000 0.000 0.221 30 D C 1.313 177.517 176.300 -0.161 0.000 0.972 30 D CA 1.942 55.722 54.000 -0.367 0.000 0.901 30 D CB 0.134 40.941 40.800 0.011 0.000 1.047 30 D HN 0.872 nan 8.370 nan 0.000 0.453 31 E N -0.432 119.737 120.200 -0.052 0.000 2.357 31 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 31 E C 0.918 177.522 176.600 0.006 0.000 1.177 31 E CA -0.297 56.095 56.400 -0.014 0.000 0.998 31 E CB -0.474 29.221 29.700 -0.007 0.000 1.106 31 E HN 0.395 nan 8.360 nan 0.000 0.470 32 Y N 2.008 122.238 120.300 -0.116 0.000 2.228 32 Y HA -0.322 4.228 4.550 -0.000 0.000 0.285 32 Y C 0.165 176.033 175.900 -0.052 0.000 1.178 32 Y CA 1.608 59.657 58.100 -0.085 0.000 1.202 32 Y CB 0.042 38.435 38.460 -0.111 0.000 0.974 32 Y HN 0.061 nan 8.280 nan 0.000 0.527 33 D N -0.908 119.509 120.400 0.029 0.000 11.055 33 D HA -0.198 4.442 4.640 -0.000 0.000 0.361 33 D C -2.217 174.041 176.300 -0.070 0.000 3.064 33 D CA 1.077 55.062 54.000 -0.025 0.000 2.586 33 D CB -0.691 40.093 40.800 -0.027 0.000 1.099 33 D HN 0.233 nan 8.370 nan 0.000 0.924 34 P HA 0.017 nan 4.420 nan 0.000 0.272 34 P C 0.580 177.853 177.300 -0.044 0.000 1.248 34 P CA 1.155 64.250 63.100 -0.008 0.000 0.799 34 P CB 0.162 31.861 31.700 -0.001 0.000 0.997 35 T N -3.760 110.785 114.554 -0.014 0.000 10.665 35 T HA -0.234 4.116 4.350 -0.000 0.000 0.384 35 T C 0.694 175.382 174.700 -0.020 0.000 1.689 35 T CA 1.360 63.451 62.100 -0.015 0.000 2.678 35 T CB -2.341 66.516 68.868 -0.018 0.000 2.663 35 T HN 0.737 nan 8.240 nan 0.000 0.987 36 I N 1.152 121.690 120.570 -0.053 0.000 2.337 36 I HA 0.670 4.840 4.170 -0.000 0.000 0.291 36 I C 0.047 176.197 176.117 0.056 0.000 1.046 36 I CA -0.445 60.828 61.300 -0.046 0.000 1.324 36 I CB 0.910 38.827 38.000 -0.138 0.000 1.409 36 I HN 0.359 nan 8.210 nan 0.000 0.494 37 E N 5.710 125.935 120.200 0.042 0.000 2.063 37 E HA 0.359 4.709 4.350 -0.000 0.000 0.265 37 E C -1.303 175.325 176.600 0.047 0.000 0.919 37 E CA -0.532 55.897 56.400 0.048 0.000 0.756 37 E CB 0.855 30.534 29.700 -0.037 0.000 1.120 37 E HN 0.671 nan 8.360 nan 0.000 0.414 38 D N 1.417 121.902 120.400 0.143 0.000 2.299 38 D HA 0.271 4.911 4.640 -0.000 0.000 0.243 38 D C -0.885 175.456 176.300 0.068 0.000 0.982 38 D CA -0.537 53.502 54.000 0.065 0.000 0.924 38 D CB 1.684 42.502 40.800 0.029 0.000 1.238 38 D HN 0.238 nan 8.370 nan 0.000 0.484 39 S N 0.356 116.013 115.700 -0.071 0.000 2.442 39 S HA 0.553 5.022 4.470 -0.000 0.000 0.297 39 S C -0.944 173.556 174.600 -0.167 0.000 1.131 39 S CA -0.784 57.404 58.200 -0.019 0.000 1.092 39 S CB 0.377 63.555 63.200 -0.037 0.000 0.998 39 S HN 0.289 nan 8.310 nan 0.000 0.478 40 Y N 1.175 121.454 120.300 -0.036 0.000 2.618 40 Y HA 0.761 5.311 4.550 -0.000 0.000 0.326 40 Y C 0.710 176.585 175.900 -0.042 0.000 1.168 40 Y CA -1.334 56.738 58.100 -0.046 0.000 1.269 40 Y CB 1.216 39.630 38.460 -0.076 0.000 1.388 40 Y HN 0.677 nan 8.280 nan 0.000 0.528 41 R N 0.802 121.375 120.500 0.122 0.000 2.740 41 R HA 0.542 4.881 4.340 -0.000 0.000 0.273 41 R C -1.887 174.435 176.300 0.036 0.000 0.998 41 R CA -0.921 55.210 56.100 0.051 0.000 0.900 41 R CB 1.735 32.043 30.300 0.014 0.000 1.223 41 R HN 0.666 nan 8.270 nan 0.000 0.466 42 K N 2.374 122.784 120.400 0.016 0.000 2.587 42 K HA 0.089 4.409 4.320 -0.000 0.000 0.256 42 K C -1.894 174.706 176.600 0.000 0.000 0.974 42 K CA -0.502 55.785 56.287 0.001 0.000 0.855 42 K CB 2.050 34.536 32.500 -0.023 0.000 1.292 42 K HN 0.697 nan 8.250 nan 0.000 0.444 43 Q N 3.780 123.577 119.800 -0.005 0.000 2.256 43 Q HA 0.522 4.862 4.340 -0.000 0.000 0.254 43 Q C -1.427 174.556 176.000 -0.029 0.000 0.916 43 Q CA -0.420 55.376 55.803 -0.011 0.000 0.932 43 Q CB 1.626 30.358 28.738 -0.010 0.000 1.207 43 Q HN 0.456 nan 8.270 nan 0.000 0.426 44 V N 3.368 123.248 119.914 -0.056 0.000 3.253 44 V HA 0.583 4.702 4.120 -0.000 0.000 0.300 44 V C -1.838 174.174 176.094 -0.137 0.000 1.398 44 V CA -0.663 61.573 62.300 -0.108 0.000 1.067 44 V CB 2.718 34.434 31.823 -0.177 0.000 1.102 44 V HN 0.593 nan 8.190 nan 0.000 0.455 45 V N 3.954 123.771 119.914 -0.162 0.000 2.540 45 V HA 0.621 4.741 4.120 -0.000 0.000 0.302 45 V C -0.522 175.457 176.094 -0.190 0.000 1.035 45 V CA -0.347 61.878 62.300 -0.126 0.000 0.873 45 V CB 1.521 33.302 31.823 -0.071 0.000 0.992 45 V HN 0.662 nan 8.190 nan 0.000 0.428 46 I N 3.545 124.014 120.570 -0.169 0.000 2.447 46 I HA 0.458 4.628 4.170 -0.000 0.000 0.287 46 I C -0.390 175.677 176.117 -0.082 0.000 1.023 46 I CA -0.380 60.808 61.300 -0.188 0.000 1.083 46 I CB 1.780 39.612 38.000 -0.280 0.000 1.245 46 I HN 0.645 nan 8.210 nan 0.000 0.434 47 D N 5.402 125.771 120.400 -0.050 0.000 2.708 47 D HA -0.198 4.442 4.640 -0.000 0.000 0.236 47 D C 1.097 177.390 176.300 -0.013 0.000 1.146 47 D CA 1.613 55.602 54.000 -0.019 0.000 0.662 47 D CB -1.121 39.673 40.800 -0.010 0.000 1.059 47 D HN 1.134 nan 8.370 nan 0.000 0.428 48 G N -0.458 108.331 108.800 -0.018 0.000 2.184 48 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.264 48 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.264 48 G C 0.106 175.003 174.900 -0.006 0.000 0.975 48 G CA 0.652 45.745 45.100 -0.010 0.000 0.642 48 G HN 0.626 nan 8.290 nan 0.000 0.536 49 E N 0.532 120.728 120.200 -0.006 0.000 2.214 49 E HA 0.564 4.914 4.350 -0.000 0.000 0.274 49 E C -0.486 176.116 176.600 0.002 0.000 0.977 49 E CA -0.313 56.094 56.400 0.013 0.000 0.827 49 E CB 0.942 30.669 29.700 0.045 0.000 1.130 49 E HN 0.095 nan 8.360 nan 0.000 0.394 50 T N 2.735 117.295 114.554 0.010 0.000 2.795 50 T HA 0.382 4.732 4.350 -0.000 0.000 0.282 50 T C -0.650 174.069 174.700 0.032 0.000 0.980 50 T CA -0.427 61.674 62.100 0.001 0.000 1.012 50 T CB 0.457 69.320 68.868 -0.008 0.000 0.936 50 T HN 0.418 nan 8.240 nan 0.000 0.457 51 C N 3.386 122.705 119.300 0.032 0.000 2.563 51 C HA 0.639 5.099 4.460 -0.000 0.000 0.314 51 C C -0.292 174.738 174.990 0.066 0.000 1.199 51 C CA -1.022 58.062 59.018 0.109 0.000 1.564 51 C CB 0.941 28.802 27.740 0.201 0.000 2.173 51 C HN 0.795 nan 8.230 nan 0.000 0.485 52 L N 3.470 124.737 121.223 0.073 0.000 2.264 52 L HA 0.511 4.851 4.340 -0.000 0.000 0.287 52 L C -0.548 176.382 176.870 0.100 0.000 1.039 52 L CA 0.069 54.938 54.840 0.047 0.000 0.829 52 L CB 0.145 42.208 42.059 0.005 0.000 1.211 52 L HN 0.576 nan 8.230 nan 0.000 0.427 53 L N 4.385 125.662 121.223 0.090 0.000 2.278 53 L HA 0.308 4.648 4.340 -0.000 0.000 0.287 53 L C -0.329 176.583 176.870 0.070 0.000 1.072 53 L CA -0.329 54.574 54.840 0.106 0.000 0.819 53 L CB 0.809 42.903 42.059 0.059 0.000 1.176 53 L HN 0.517 nan 8.230 nan 0.000 0.435 54 D N 5.179 125.625 120.400 0.078 0.000 2.427 54 D HA 0.388 5.028 4.640 -0.000 0.000 0.226 54 D C -0.455 175.885 176.300 0.066 0.000 1.076 54 D CA -0.228 53.805 54.000 0.055 0.000 0.849 54 D CB 0.837 41.657 40.800 0.034 0.000 1.052 54 D HN 0.264 nan 8.370 nan 0.000 0.515 55 I N 4.199 124.821 120.570 0.085 0.000 2.321 55 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 55 I C -0.058 176.133 176.117 0.125 0.000 0.998 55 I CA -0.815 60.549 61.300 0.107 0.000 1.227 55 I CB 1.830 39.890 38.000 0.100 0.000 1.368 55 I HN 0.209 nan 8.210 nan 0.000 0.466 56 L N 6.230 127.502 121.223 0.082 0.000 2.265 56 L HA 0.354 4.694 4.340 -0.000 0.000 0.289 56 L C -0.710 176.200 176.870 0.066 0.000 1.033 56 L CA -0.331 54.543 54.840 0.057 0.000 0.814 56 L CB 1.287 43.348 42.059 0.002 0.000 1.203 56 L HN 0.565 nan 8.230 nan 0.000 0.423 57 D N 3.493 123.946 120.400 0.087 0.000 2.479 57 D HA 0.125 4.765 4.640 -0.000 0.000 0.218 57 D C 0.129 176.460 176.300 0.052 0.000 1.131 57 D CA -0.187 53.855 54.000 0.069 0.000 0.916 57 D CB 0.822 41.671 40.800 0.082 0.000 1.022 57 D HN 0.523 nan 8.370 nan 0.000 0.515 58 T N 0.407 114.983 114.554 0.038 0.000 2.919 58 T HA 0.476 4.826 4.350 -0.000 0.000 0.302 58 T C 0.516 175.251 174.700 0.059 0.000 1.031 58 T CA -0.955 61.165 62.100 0.034 0.000 1.127 58 T CB 1.426 70.378 68.868 0.140 0.000 0.952 58 T HN 0.325 nan 8.240 nan 0.000 0.540 59 A N 2.772 125.624 122.820 0.054 0.000 2.437 59 A HA 0.583 4.903 4.320 -0.000 0.000 0.303 59 A C 0.942 178.551 177.584 0.043 0.000 1.324 59 A CA -0.493 51.576 52.037 0.054 0.000 0.983 59 A CB -0.663 18.361 19.000 0.040 0.000 1.142 59 A HN 1.205 nan 8.150 nan 0.000 0.541 60 G N 1.380 110.196 108.800 0.026 0.000 2.546 60 G HA2 0.462 4.421 3.960 -0.000 0.000 0.320 60 G HA3 0.462 4.421 3.960 -0.000 0.000 0.320 60 G C 0.084 174.974 174.900 -0.016 0.000 0.984 60 G CA -0.098 44.997 45.100 -0.009 0.000 1.183 60 G HN 0.695 nan 8.290 nan 0.000 0.443 61 Q N 0.784 120.559 119.800 -0.041 0.000 1.549 61 Q HA 0.032 4.372 4.340 -0.000 0.000 0.146 61 Q C -0.292 175.686 176.000 -0.037 0.000 0.404 61 Q CA -0.250 55.539 55.803 -0.023 0.000 0.710 61 Q CB 0.238 28.973 28.738 -0.005 0.000 0.744 61 Q HN 0.392 nan 8.270 nan 0.000 0.160 62 E N 3.397 123.586 120.200 -0.019 0.000 2.261 62 E HA 0.082 4.432 4.350 -0.000 0.000 0.308 62 E C 0.464 177.051 176.600 -0.022 0.000 1.400 62 E CA -0.028 56.365 56.400 -0.011 0.000 1.542 62 E CB -0.078 29.628 29.700 0.009 0.000 1.369 62 E HN 0.320 nan 8.360 nan 0.000 0.493 63 E N 0.919 121.055 120.200 -0.106 0.000 3.876 63 E HA -0.157 4.192 4.350 -0.000 0.000 0.398 63 E C 0.066 176.607 176.600 -0.098 0.000 1.531 63 E CA -0.372 55.909 56.400 -0.198 0.000 2.239 63 E CB -0.439 28.924 29.700 -0.562 0.000 1.198 63 E HN 0.206 nan 8.360 nan 0.000 0.720 64 Y N -1.598 118.765 120.300 0.105 0.000 2.995 64 Y HA 0.037 4.587 4.550 -0.000 0.000 0.381 64 Y C 0.505 176.415 175.900 0.017 0.000 1.186 64 Y CA 0.215 58.344 58.100 0.049 0.000 1.592 64 Y CB -0.907 37.555 38.460 0.003 0.000 1.061 64 Y HN 0.482 nan 8.280 nan 0.000 0.566 65 S N 0.131 115.971 115.700 0.233 0.000 3.594 65 S HA 0.177 4.647 4.470 -0.000 0.000 0.279 65 S C 0.101 174.761 174.600 0.100 0.000 1.238 65 S CA -0.119 58.152 58.200 0.118 0.000 0.753 65 S CB -1.499 61.755 63.200 0.090 0.000 0.919 65 S HN 1.497 nan 8.310 nan 0.000 0.669 66 A N 0.768 123.661 122.820 0.121 0.000 2.951 66 A HA 0.861 5.181 4.320 -0.000 0.000 0.239 66 A C 0.681 178.328 177.584 0.104 0.000 1.623 66 A CA -0.424 51.693 52.037 0.132 0.000 0.868 66 A CB 0.071 19.192 19.000 0.203 0.000 1.712 66 A HN 0.418 nan 8.150 nan 0.000 0.558 67 M N 1.183 120.877 119.600 0.157 0.000 3.092 67 M HA 0.193 4.672 4.480 -0.000 0.000 0.228 67 M C 1.217 177.462 176.300 -0.092 0.000 1.301 67 M CA 0.062 55.423 55.300 0.101 0.000 1.216 67 M CB -0.224 32.461 32.600 0.143 0.000 1.356 67 M HN 0.460 nan 8.290 nan 0.000 0.463 68 R N 0.332 120.636 120.500 -0.327 0.000 2.117 68 R HA -0.165 4.175 4.340 -0.000 0.000 0.243 68 R C 0.871 176.625 176.300 -0.910 0.000 1.143 68 R CA 1.485 56.935 56.100 -1.083 0.000 0.968 68 R CB -0.852 29.231 30.300 -0.362 0.000 0.863 68 R HN 0.464 nan 8.270 nan 0.000 0.444 69 D N 0.979 121.155 120.400 -0.373 0.000 2.182 69 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 69 D C 2.040 178.254 176.300 -0.142 0.000 0.986 69 D CA 0.974 54.850 54.000 -0.207 0.000 0.847 69 D CB -0.168 40.569 40.800 -0.105 0.000 0.942 69 D HN 0.358 nan 8.370 nan 0.000 0.467 70 Q N -0.334 119.404 119.800 -0.104 0.000 1.998 70 Q HA -0.257 4.083 4.340 -0.000 0.000 0.209 70 Q C 2.351 178.446 176.000 0.159 0.000 1.002 70 Q CA 1.999 57.851 55.803 0.081 0.000 0.858 70 Q CB -0.636 28.256 28.738 0.257 0.000 0.932 70 Q HN 0.575 nan 8.270 nan 0.000 0.416 71 Y N -0.717 119.647 120.300 0.106 0.000 2.200 71 Y HA -0.052 4.498 4.550 -0.000 0.000 0.290 71 Y C 2.180 178.213 175.900 0.222 0.000 1.137 71 Y CA 0.774 58.957 58.100 0.138 0.000 1.163 71 Y CB -0.883 37.658 38.460 0.136 0.000 0.988 71 Y HN 0.007 nan 8.280 nan 0.000 0.518 72 M N 0.220 119.927 119.600 0.178 0.000 2.213 72 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 72 M C 2.449 178.911 176.300 0.271 0.000 1.062 72 M CA 1.572 57.042 55.300 0.283 0.000 1.105 72 M CB -0.316 32.276 32.600 -0.012 0.000 1.385 72 M HN 0.246 nan 8.290 nan 0.000 0.417 73 R N 0.261 120.847 120.500 0.143 0.000 2.066 73 R HA -0.116 4.223 4.340 -0.000 0.000 0.232 73 R C 1.881 178.270 176.300 0.147 0.000 1.131 73 R CA 1.937 58.108 56.100 0.117 0.000 0.955 73 R CB -0.206 30.134 30.300 0.066 0.000 0.851 73 R HN 0.430 nan 8.270 nan 0.000 0.432 74 T N -2.479 112.169 114.554 0.158 0.000 3.144 74 T HA 0.217 4.567 4.350 -0.000 0.000 0.249 74 T C 0.633 175.397 174.700 0.107 0.000 1.089 74 T CA -0.031 62.142 62.100 0.122 0.000 0.989 74 T CB 0.607 69.538 68.868 0.105 0.000 0.992 74 T HN 0.220 nan 8.240 nan 0.000 0.540 75 G N 0.385 109.273 108.800 0.147 0.000 2.420 75 G HA2 0.457 4.417 3.960 -0.000 0.000 0.284 75 G HA3 0.457 4.417 3.960 -0.000 0.000 0.284 75 G C 0.166 175.040 174.900 -0.042 0.000 1.177 75 G CA -0.646 44.427 45.100 -0.045 0.000 0.841 75 G HN 0.394 nan 8.290 nan 0.000 0.527 76 E N 0.258 120.376 120.200 -0.136 0.000 2.413 76 E HA 0.235 4.584 4.350 -0.000 0.000 0.203 76 E C 1.038 177.590 176.600 -0.080 0.000 0.957 76 E CA 0.287 56.679 56.400 -0.014 0.000 0.950 76 E CB 0.979 30.722 29.700 0.071 0.000 0.957 76 E HN 0.563 nan 8.360 nan 0.000 0.497 77 G N 0.470 109.056 108.800 -0.356 0.000 2.742 77 G HA2 0.514 4.474 3.960 -0.000 0.000 0.296 77 G HA3 0.514 4.474 3.960 -0.000 0.000 0.296 77 G C -1.636 172.880 174.900 -0.640 0.000 1.436 77 G CA -0.726 44.217 45.100 -0.262 0.000 0.928 77 G HN -0.059 nan 8.290 nan 0.000 0.520 78 F N 0.206 120.156 119.950 -0.001 0.000 2.520 78 F HA 0.549 5.076 4.527 -0.000 0.000 0.322 78 F C -0.136 175.642 175.800 -0.038 0.000 1.103 78 F CA -0.995 57.002 58.000 -0.004 0.000 0.926 78 F CB 2.473 41.470 39.000 -0.005 0.000 1.154 78 F HN 0.306 nan 8.300 nan 0.000 0.453 79 L N 3.939 125.186 121.223 0.041 0.000 2.270 79 L HA 0.422 4.762 4.340 -0.000 0.000 0.286 79 L C -0.904 175.954 176.870 -0.019 0.000 1.059 79 L CA -0.130 54.667 54.840 -0.073 0.000 0.839 79 L CB -0.013 41.891 42.059 -0.258 0.000 1.221 79 L HN 0.697 nan 8.230 nan 0.000 0.431 80 C N 4.968 124.280 119.300 0.021 0.000 2.200 80 C HA 0.526 4.986 4.460 -0.000 0.000 0.328 80 C C 0.328 175.344 174.990 0.044 0.000 1.148 80 C CA -0.906 58.131 59.018 0.032 0.000 1.624 80 C CB -0.018 27.773 27.740 0.086 0.000 2.167 80 C HN 0.602 nan 8.230 nan 0.000 0.484 81 V N 6.041 125.941 119.914 -0.024 0.000 2.630 81 V HA 0.944 5.064 4.120 -0.000 0.000 0.305 81 V C -0.692 175.458 176.094 0.094 0.000 1.046 81 V CA -0.413 61.868 62.300 -0.032 0.000 0.934 81 V CB 1.568 33.314 31.823 -0.128 0.000 1.003 81 V HN 0.719 nan 8.190 nan 0.000 0.451 82 F N 3.916 123.923 119.950 0.095 0.000 2.613 82 F HA 0.979 5.506 4.527 -0.000 0.000 0.314 82 F C -0.266 175.613 175.800 0.131 0.000 1.075 82 F CA -0.831 57.254 58.000 0.141 0.000 0.945 82 F CB 1.066 40.220 39.000 0.256 0.000 1.310 82 F HN 0.794 nan 8.300 nan 0.000 0.467 83 A N 2.147 125.177 122.820 0.351 0.000 2.304 83 A HA 0.602 4.922 4.320 -0.000 0.000 0.301 83 A C 0.597 178.377 177.584 0.325 0.000 1.132 83 A CA -0.509 51.634 52.037 0.178 0.000 0.819 83 A CB 0.511 19.584 19.000 0.122 0.000 1.094 83 A HN 0.889 nan 8.150 nan 0.000 0.492 84 I N 0.899 121.571 120.570 0.171 0.000 2.567 84 I HA -0.157 4.013 4.170 -0.000 0.000 0.257 84 I C 1.327 177.536 176.117 0.154 0.000 1.184 84 I CA 1.350 62.779 61.300 0.216 0.000 1.451 84 I CB -0.316 37.745 38.000 0.102 0.000 1.089 84 I HN 0.765 nan 8.210 nan 0.000 0.441 85 N N -0.190 118.585 118.700 0.125 0.000 2.389 85 N HA 0.089 4.829 4.740 -0.000 0.000 0.260 85 N C -0.347 175.220 175.510 0.095 0.000 1.191 85 N CA -0.088 53.013 53.050 0.084 0.000 0.885 85 N CB -0.271 38.252 38.487 0.060 0.000 1.162 85 N HN 0.129 nan 8.380 nan 0.000 0.512 86 N N -0.201 118.581 118.700 0.136 0.000 2.621 86 N HA 0.169 4.908 4.740 -0.000 0.000 0.271 86 N C -0.062 175.541 175.510 0.155 0.000 1.181 86 N CA -0.209 52.923 53.050 0.136 0.000 0.805 86 N CB 1.116 39.694 38.487 0.151 0.000 1.351 86 N HN -0.081 nan 8.380 nan 0.000 0.539 87 T N 1.372 115.985 114.554 0.098 0.000 2.759 87 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 87 T C 1.507 176.305 174.700 0.164 0.000 1.042 87 T CA 1.434 63.593 62.100 0.099 0.000 1.140 87 T CB 0.099 68.996 68.868 0.048 0.000 0.864 87 T HN 0.403 nan 8.240 nan 0.000 0.455 88 K N 1.895 122.377 120.400 0.136 0.000 2.097 88 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 88 K C 2.495 179.196 176.600 0.170 0.000 1.050 88 K CA 1.775 58.141 56.287 0.131 0.000 0.938 88 K CB -0.700 31.865 32.500 0.108 0.000 0.718 88 K HN 0.384 nan 8.250 nan 0.000 0.442 89 S N -0.443 115.384 115.700 0.211 0.000 2.382 89 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 89 S C 2.046 176.822 174.600 0.293 0.000 1.027 89 S CA 0.961 59.323 58.200 0.271 0.000 0.991 89 S CB -0.791 62.582 63.200 0.287 0.000 0.823 89 S HN 0.365 nan 8.310 nan 0.000 0.469 90 F N 2.557 122.517 119.950 0.016 0.000 2.113 90 F HA 0.057 4.584 4.527 -0.000 0.000 0.297 90 F C 2.347 178.081 175.800 -0.109 0.000 1.103 90 F CA 1.790 59.609 58.000 -0.301 0.000 1.248 90 F CB -0.571 38.080 39.000 -0.581 0.000 0.999 90 F HN 0.230 nan 8.300 nan 0.000 0.475 91 E N -0.134 120.056 120.200 -0.015 0.000 2.118 91 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 91 E C 1.780 178.365 176.600 -0.025 0.000 0.992 91 E CA 1.429 57.786 56.400 -0.072 0.000 0.804 91 E CB -0.292 29.427 29.700 0.032 0.000 0.741 91 E HN 0.427 nan 8.360 nan 0.000 0.458 92 D N 0.445 120.897 120.400 0.086 0.000 2.263 92 D HA -0.133 4.507 4.640 -0.000 0.000 0.208 92 D C 1.741 178.196 176.300 0.259 0.000 0.971 92 D CA 0.469 54.577 54.000 0.179 0.000 0.867 92 D CB -0.038 40.980 40.800 0.363 0.000 0.929 92 D HN 0.127 nan 8.370 nan 0.000 0.492 93 I N 0.535 121.214 120.570 0.183 0.000 2.315 93 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 93 I C 2.185 178.385 176.117 0.137 0.000 1.125 93 I CA 1.185 62.610 61.300 0.208 0.000 1.392 93 I CB -1.197 36.833 38.000 0.049 0.000 1.065 93 I HN 0.188 nan 8.210 nan 0.000 0.424 94 H N 0.498 119.554 119.070 -0.025 0.000 2.489 94 H HA -0.184 4.372 4.556 -0.000 0.000 0.293 94 H C 2.286 177.562 175.328 -0.086 0.000 1.066 94 H CA 1.857 57.888 56.048 -0.028 0.000 1.305 94 H CB 0.145 29.881 29.762 -0.044 0.000 1.386 94 H HN 0.430 nan 8.280 nan 0.000 0.551 95 Q N -0.985 118.763 119.800 -0.087 0.000 2.123 95 Q HA -0.121 4.219 4.340 -0.000 0.000 0.196 95 Q C 1.462 177.247 176.000 -0.358 0.000 0.958 95 Q CA 1.053 56.692 55.803 -0.274 0.000 0.841 95 Q CB -0.024 28.500 28.738 -0.357 0.000 0.915 95 Q HN 0.552 nan 8.270 nan 0.000 0.455 96 Y N 0.673 120.910 120.300 -0.105 0.000 2.097 96 Y HA -0.236 4.313 4.550 -0.000 0.000 0.282 96 Y C 2.543 178.308 175.900 -0.224 0.000 1.152 96 Y CA 1.887 59.928 58.100 -0.097 0.000 1.136 96 Y CB -0.424 38.037 38.460 0.002 0.000 0.975 96 Y HN 0.137 nan 8.280 nan 0.000 0.498 97 R N 0.568 120.995 120.500 -0.121 0.000 2.127 97 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 97 R C 1.761 177.849 176.300 -0.353 0.000 1.134 97 R CA 1.696 57.606 56.100 -0.317 0.000 0.975 97 R CB -0.082 29.905 30.300 -0.523 0.000 0.865 97 R HN 0.266 nan 8.270 nan 0.000 0.447 98 E N 0.841 120.816 120.200 -0.376 0.000 2.107 98 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 98 E C 2.069 178.514 176.600 -0.258 0.000 0.982 98 E CA 1.187 57.391 56.400 -0.327 0.000 0.809 98 E CB -0.135 29.361 29.700 -0.339 0.000 0.756 98 E HN 0.584 nan 8.360 nan 0.000 0.459 99 Q N 0.428 120.073 119.800 -0.258 0.000 2.050 99 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 99 Q C 2.433 178.296 176.000 -0.230 0.000 0.980 99 Q CA 1.287 56.957 55.803 -0.223 0.000 0.840 99 Q CB -0.298 28.317 28.738 -0.205 0.000 0.898 99 Q HN 0.275 nan 8.270 nan 0.000 0.424 100 I N 1.184 121.576 120.570 -0.296 0.000 2.163 100 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 100 I C 2.144 178.081 176.117 -0.301 0.000 1.085 100 I CA 1.333 62.377 61.300 -0.426 0.000 1.347 100 I CB -0.384 37.200 38.000 -0.692 0.000 1.044 100 I HN 0.150 nan 8.210 nan 0.000 0.408 101 K N 0.358 120.603 120.400 -0.258 0.000 2.281 101 K HA -0.208 4.111 4.320 -0.000 0.000 0.203 101 K C 2.167 178.683 176.600 -0.139 0.000 1.046 101 K CA 1.059 57.236 56.287 -0.183 0.000 0.938 101 K CB -0.239 32.159 32.500 -0.170 0.000 0.737 101 K HN 0.385 nan 8.250 nan 0.000 0.458 102 R N 1.011 121.422 120.500 -0.148 0.000 2.057 102 R HA -0.045 4.295 4.340 -0.000 0.000 0.224 102 R C 2.173 178.419 176.300 -0.090 0.000 1.136 102 R CA 0.710 56.743 56.100 -0.110 0.000 0.968 102 R CB -0.181 30.050 30.300 -0.114 0.000 0.863 102 R HN -0.106 nan 8.270 nan 0.000 0.433 103 V N 2.120 121.971 119.914 -0.106 0.000 2.332 103 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 103 V C 1.946 178.012 176.094 -0.046 0.000 1.055 103 V CA 1.791 64.044 62.300 -0.077 0.000 1.038 103 V CB -0.339 31.427 31.823 -0.094 0.000 0.651 103 V HN 0.304 nan 8.190 nan 0.000 0.450 104 K N -0.558 119.806 120.400 -0.061 0.000 2.486 104 K HA -0.001 4.318 4.320 -0.000 0.000 0.194 104 K C 0.816 177.412 176.600 -0.007 0.000 1.033 104 K CA 0.244 56.525 56.287 -0.010 0.000 1.004 104 K CB -0.621 31.878 32.500 -0.001 0.000 0.798 104 K HN 0.557 nan 8.250 nan 0.000 0.495 105 D N 1.388 121.770 120.400 -0.031 0.000 2.689 105 D HA -0.161 4.479 4.640 -0.000 0.000 0.237 105 D C -1.131 175.165 176.300 -0.007 0.000 1.148 105 D CA 0.903 54.890 54.000 -0.021 0.000 0.656 105 D CB -0.834 39.961 40.800 -0.009 0.000 1.050 105 D HN 0.250 nan 8.370 nan 0.000 0.426 106 S N -0.307 115.382 115.700 -0.019 0.000 2.543 106 S HA 0.318 4.788 4.470 -0.000 0.000 0.274 106 S C 0.173 174.759 174.600 -0.022 0.000 1.149 106 S CA -0.568 57.632 58.200 0.000 0.000 0.866 106 S CB 1.845 65.069 63.200 0.041 0.000 1.111 106 S HN -0.064 nan 8.310 nan 0.000 0.457 107 D N 1.339 121.736 120.400 -0.006 0.000 2.323 107 D HA 0.130 4.770 4.640 -0.000 0.000 0.209 107 D C -0.247 176.047 176.300 -0.010 0.000 0.973 107 D CA 0.713 54.703 54.000 -0.017 0.000 0.874 107 D CB 0.148 40.947 40.800 -0.001 0.000 0.930 107 D HN 0.574 nan 8.370 nan 0.000 0.521 108 D N 0.980 121.391 120.400 0.019 0.000 2.477 108 D HA 0.161 4.801 4.640 -0.000 0.000 0.239 108 D C -1.160 175.106 176.300 -0.056 0.000 1.102 108 D CA -0.399 53.617 54.000 0.026 0.000 0.901 108 D CB 0.857 41.719 40.800 0.103 0.000 1.026 108 D HN -0.208 nan 8.370 nan 0.000 0.515 109 V N 3.678 123.531 119.914 -0.101 0.000 2.483 109 V HA 0.544 4.664 4.120 -0.000 0.000 0.297 109 V C -2.703 173.337 176.094 -0.090 0.000 1.027 109 V CA -2.211 59.994 62.300 -0.158 0.000 0.855 109 V CB 2.071 33.843 31.823 -0.085 0.000 0.995 109 V HN 0.227 nan 8.190 nan 0.000 0.424 110 P HA 0.208 nan 4.420 nan 0.000 0.258 110 P C -0.552 176.794 177.300 0.078 0.000 1.172 110 P CA 0.632 63.712 63.100 -0.033 0.000 0.762 110 P CB -0.047 31.630 31.700 -0.038 0.000 0.764 111 M N 0.734 120.375 119.600 0.069 0.000 2.694 111 M HA 0.609 5.089 4.480 -0.000 0.000 0.276 111 M C -1.766 174.580 176.300 0.076 0.000 1.167 111 M CA -1.073 54.288 55.300 0.102 0.000 0.849 111 M CB 1.707 34.384 32.600 0.128 0.000 1.705 111 M HN -0.152 nan 8.290 nan 0.000 0.504 112 V N 1.793 121.746 119.914 0.064 0.000 2.789 112 V HA 0.550 4.670 4.120 -0.000 0.000 0.311 112 V C -0.815 175.337 176.094 0.098 0.000 1.073 112 V CA -0.739 61.599 62.300 0.064 0.000 0.921 112 V CB 2.255 34.073 31.823 -0.009 0.000 1.009 112 V HN 0.835 nan 8.190 nan 0.000 0.426 113 L N 4.326 125.668 121.223 0.198 0.000 2.292 113 L HA 0.618 4.958 4.340 -0.000 0.000 0.284 113 L C -0.941 176.079 176.870 0.250 0.000 1.065 113 L CA -0.294 54.727 54.840 0.303 0.000 0.806 113 L CB 1.643 44.001 42.059 0.498 0.000 1.175 113 L HN 0.453 nan 8.230 nan 0.000 0.431 114 V N 3.758 123.738 119.914 0.110 0.000 2.444 114 V HA 0.393 4.513 4.120 -0.000 0.000 0.294 114 V C 0.544 176.394 176.094 -0.407 0.000 1.022 114 V CA -0.570 61.652 62.300 -0.129 0.000 0.850 114 V CB 1.635 33.329 31.823 -0.215 0.000 0.992 114 V HN 0.893 nan 8.190 nan 0.000 0.426 115 G N 3.236 111.769 108.800 -0.445 0.000 2.663 115 G HA2 0.248 4.208 3.960 -0.000 0.000 0.320 115 G HA3 0.248 4.208 3.960 -0.000 0.000 0.320 115 G C -0.130 174.504 174.900 -0.444 0.000 0.937 115 G CA -0.272 44.371 45.100 -0.761 0.000 1.332 115 G HN 0.608 nan 8.290 nan 0.000 0.461 116 N N 1.488 119.929 118.700 -0.431 0.000 2.513 116 N HA 0.212 4.952 4.740 -0.000 0.000 0.274 116 N C 0.742 176.181 175.510 -0.117 0.000 1.189 116 N CA -0.195 52.726 53.050 -0.215 0.000 0.975 116 N CB 0.379 38.769 38.487 -0.162 0.000 1.157 116 N HN 0.566 nan 8.380 nan 0.000 0.465 117 K N 0.415 120.777 120.400 -0.063 0.000 3.365 117 K HA -0.211 4.109 4.320 -0.000 0.000 0.291 117 K C 0.991 177.575 176.600 -0.026 0.000 1.295 117 K CA 0.611 56.885 56.287 -0.021 0.000 0.851 117 K CB -2.491 30.014 32.500 0.009 0.000 1.406 117 K HN 0.635 nan 8.250 nan 0.000 0.506 118 C N 2.401 121.672 119.300 -0.048 0.000 2.381 118 C HA -0.292 4.168 4.460 -0.000 0.000 0.273 118 C C 2.630 177.603 174.990 -0.027 0.000 1.160 118 C CA 2.297 61.290 59.018 -0.042 0.000 1.817 118 C CB -0.717 26.984 27.740 -0.064 0.000 2.123 118 C HN 0.783 nan 8.230 nan 0.000 0.464 119 D N 0.779 121.159 120.400 -0.033 0.000 2.117 119 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 119 D C 0.871 177.156 176.300 -0.026 0.000 0.987 119 D CA 0.867 54.846 54.000 -0.035 0.000 0.829 119 D CB -0.878 39.889 40.800 -0.055 0.000 0.961 119 D HN 0.600 nan 8.370 nan 0.000 0.460 120 L N 1.212 122.427 121.223 -0.014 0.000 2.490 120 L HA 0.233 4.573 4.340 -0.000 0.000 0.274 120 L C 0.689 177.558 176.870 -0.003 0.000 1.201 120 L CA -0.518 54.318 54.840 -0.007 0.000 0.869 120 L CB 0.678 42.741 42.059 0.008 0.000 1.123 120 L HN 0.041 nan 8.230 nan 0.000 0.484 121 A N 3.875 126.692 122.820 -0.005 0.000 2.289 121 A HA 0.702 5.022 4.320 -0.000 0.000 0.298 121 A C 0.541 178.127 177.584 0.003 0.000 1.208 121 A CA 0.330 52.365 52.037 -0.003 0.000 0.845 121 A CB 0.681 19.677 19.000 -0.006 0.000 1.125 121 A HN 1.177 nan 8.150 nan 0.000 0.517 122 A N 2.404 125.228 122.820 0.006 0.000 3.240 122 A HA 0.039 4.359 4.320 -0.000 0.000 0.205 122 A C -0.046 177.547 177.584 0.015 0.000 2.200 122 A CA 0.052 52.094 52.037 0.010 0.000 1.861 122 A CB -1.483 17.525 19.000 0.013 0.000 0.315 122 A HN 1.141 nan 8.150 nan 0.000 0.818 123 R N 0.114 120.621 120.500 0.012 0.000 2.308 123 R HA 0.630 4.969 4.340 -0.000 0.000 0.305 123 R C 0.691 176.994 176.300 0.004 0.000 1.053 123 R CA 0.698 56.807 56.100 0.016 0.000 0.957 123 R CB 0.758 31.066 30.300 0.013 0.000 1.022 123 R HN 0.285 nan 8.270 nan 0.000 0.461 124 T N 2.665 117.223 114.554 0.005 0.000 2.969 124 T HA 0.077 4.427 4.350 -0.000 0.000 0.250 124 T C -0.561 174.098 174.700 -0.069 0.000 1.021 124 T CA 0.152 62.241 62.100 -0.018 0.000 1.003 124 T CB 0.507 69.378 68.868 0.006 0.000 1.040 124 T HN 0.359 nan 8.240 nan 0.000 0.492 125 V N 2.972 122.842 119.914 -0.072 0.000 2.376 125 V HA 0.487 4.607 4.120 -0.000 0.000 0.287 125 V C -0.774 175.241 176.094 -0.132 0.000 1.015 125 V CA -0.863 61.313 62.300 -0.208 0.000 0.834 125 V CB 1.350 32.874 31.823 -0.497 0.000 1.001 125 V HN 0.088 nan 8.190 nan 0.000 0.428 126 E N 3.705 123.816 120.200 -0.148 0.000 2.404 126 E HA 0.208 4.558 4.350 -0.000 0.000 0.261 126 E C 1.204 177.765 176.600 -0.064 0.000 1.074 126 E CA 0.244 56.599 56.400 -0.076 0.000 0.917 126 E CB 1.504 31.160 29.700 -0.073 0.000 0.965 126 E HN 0.802 nan 8.360 nan 0.000 0.433 127 S N 2.302 118.015 115.700 0.022 0.000 2.402 127 S HA -0.153 4.317 4.470 -0.000 0.000 0.229 127 S C 1.665 176.268 174.600 0.005 0.000 1.021 127 S CA 1.029 59.290 58.200 0.101 0.000 0.974 127 S CB -0.022 63.278 63.200 0.167 0.000 0.800 127 S HN 0.360 nan 8.310 nan 0.000 0.484 128 R N 1.695 122.183 120.500 -0.019 0.000 2.103 128 R HA -0.082 4.258 4.340 -0.000 0.000 0.242 128 R C 2.442 178.695 176.300 -0.079 0.000 1.142 128 R CA 1.401 57.480 56.100 -0.036 0.000 0.960 128 R CB -0.552 29.730 30.300 -0.029 0.000 0.858 128 R HN 0.478 nan 8.270 nan 0.000 0.439 129 Q N -0.229 119.499 119.800 -0.119 0.000 2.046 129 Q HA -0.043 4.297 4.340 -0.000 0.000 0.200 129 Q C 2.102 178.036 176.000 -0.110 0.000 0.975 129 Q CA 1.505 57.233 55.803 -0.125 0.000 0.836 129 Q CB -0.101 28.499 28.738 -0.230 0.000 0.896 129 Q HN 0.432 nan 8.270 nan 0.000 0.428 130 A N 0.372 123.046 122.820 -0.244 0.000 1.933 130 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 130 A C 1.996 179.299 177.584 -0.470 0.000 1.175 130 A CA 1.286 53.135 52.037 -0.313 0.000 0.628 130 A CB -0.483 18.148 19.000 -0.615 0.000 0.814 130 A HN 0.316 nan 8.150 nan 0.000 0.444 131 Q N 0.117 119.687 119.800 -0.384 0.000 2.172 131 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 131 Q C 1.110 177.057 176.000 -0.088 0.000 0.964 131 Q CA 1.528 57.233 55.803 -0.163 0.000 0.855 131 Q CB -0.342 28.405 28.738 0.016 0.000 0.918 131 Q HN 0.645 nan 8.270 nan 0.000 0.444 132 D N -0.014 120.331 120.400 -0.092 0.000 2.178 132 D HA -0.128 4.512 4.640 -0.000 0.000 0.202 132 D C 1.908 178.131 176.300 -0.128 0.000 0.974 132 D CA 0.372 54.325 54.000 -0.079 0.000 0.841 132 D CB -0.032 40.731 40.800 -0.062 0.000 0.953 132 D HN 0.171 nan 8.370 nan 0.000 0.478 133 L N 1.084 122.209 121.223 -0.162 0.000 2.027 133 L HA -0.024 4.316 4.340 -0.000 0.000 0.206 133 L C 2.188 178.807 176.870 -0.417 0.000 1.074 133 L CA 1.582 56.220 54.840 -0.338 0.000 0.745 133 L CB -0.733 41.140 42.059 -0.309 0.000 0.898 133 L HN -0.038 nan 8.230 nan 0.000 0.433 134 A N -0.363 122.365 122.820 -0.154 0.000 1.908 134 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 134 A C 2.521 180.122 177.584 0.028 0.000 1.181 134 A CA 1.991 54.052 52.037 0.041 0.000 0.627 134 A CB -0.713 18.381 19.000 0.156 0.000 0.818 134 A HN 0.514 nan 8.150 nan 0.000 0.445 135 R N 0.245 120.734 120.500 -0.018 0.000 2.091 135 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 135 R C 2.461 178.745 176.300 -0.027 0.000 1.136 135 R CA 2.055 58.155 56.100 -0.001 0.000 0.959 135 R CB -0.333 29.962 30.300 -0.009 0.000 0.856 135 R HN 0.640 nan 8.270 nan 0.000 0.437 136 S N -0.767 114.860 115.700 -0.122 0.000 2.423 136 S HA -0.138 4.331 4.470 -0.000 0.000 0.231 136 S C 1.455 176.033 174.600 -0.037 0.000 1.014 136 S CA 0.729 58.849 58.200 -0.134 0.000 0.965 136 S CB -0.272 62.786 63.200 -0.237 0.000 0.785 136 S HN 0.454 nan 8.310 nan 0.000 0.495 137 Y N 1.739 122.050 120.300 0.018 0.000 2.523 137 Y HA 0.384 4.934 4.550 -0.000 0.000 0.279 137 Y C 2.014 177.930 175.900 0.026 0.000 1.139 137 Y CA -0.776 57.334 58.100 0.016 0.000 1.296 137 Y CB -0.755 37.715 38.460 0.017 0.000 1.045 137 Y HN 0.425 nan 8.280 nan 0.000 0.538 138 G N 1.426 110.329 108.800 0.170 0.000 2.198 138 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.257 138 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.257 138 G C 0.093 175.070 174.900 0.129 0.000 1.042 138 G CA 0.485 45.658 45.100 0.121 0.000 0.791 138 G HN 0.503 nan 8.290 nan 0.000 0.502 139 I N -3.526 117.140 120.570 0.161 0.000 3.042 139 I HA 0.886 5.056 4.170 -0.000 0.000 0.310 139 I C -2.537 173.673 176.117 0.156 0.000 1.117 139 I CA -3.381 58.010 61.300 0.152 0.000 1.003 139 I CB 2.108 40.208 38.000 0.168 0.000 1.228 139 I HN -0.124 nan 8.210 nan 0.000 0.443 140 P HA 0.207 nan 4.420 nan 0.000 0.276 140 P C -1.769 175.660 177.300 0.215 0.000 1.252 140 P CA 0.125 63.307 63.100 0.138 0.000 0.802 140 P CB 0.283 32.031 31.700 0.080 0.000 1.035 141 Y N 2.048 122.387 120.300 0.065 0.000 2.338 141 Y HA 0.504 5.054 4.550 -0.000 0.000 0.333 141 Y C -1.282 174.639 175.900 0.033 0.000 0.968 141 Y CA -1.089 57.056 58.100 0.075 0.000 1.123 141 Y CB 0.809 39.333 38.460 0.107 0.000 1.165 141 Y HN 0.131 nan 8.280 nan 0.000 0.452 142 I N 5.110 125.359 120.570 -0.535 0.000 2.608 142 I HA 0.333 4.503 4.170 -0.000 0.000 0.295 142 I C -0.561 175.096 176.117 -0.767 0.000 1.049 142 I CA -0.969 60.011 61.300 -0.532 0.000 1.063 142 I CB 2.041 39.872 38.000 -0.282 0.000 1.248 142 I HN 0.650 nan 8.210 nan 0.000 0.424 143 E N 3.248 123.094 120.200 -0.590 0.000 2.197 143 E HA 0.497 4.847 4.350 -0.000 0.000 0.281 143 E C -0.515 175.932 176.600 -0.256 0.000 0.995 143 E CA -0.282 55.865 56.400 -0.422 0.000 0.808 143 E CB 1.391 30.929 29.700 -0.271 0.000 1.093 143 E HN 0.749 nan 8.360 nan 0.000 0.394 144 T N -0.188 114.234 114.554 -0.221 0.000 2.907 144 T HA 0.585 4.935 4.350 -0.000 0.000 0.290 144 T C -0.478 174.158 174.700 -0.107 0.000 1.066 144 T CA -0.932 61.076 62.100 -0.154 0.000 1.012 144 T CB 1.741 70.512 68.868 -0.160 0.000 1.184 144 T HN 0.201 nan 8.240 nan 0.000 0.522 145 S N -0.361 115.300 115.700 -0.066 0.000 2.721 145 S HA 0.560 5.030 4.470 -0.000 0.000 0.264 145 S C 1.004 175.612 174.600 0.012 0.000 1.161 145 S CA -0.175 58.007 58.200 -0.029 0.000 1.113 145 S CB 0.260 63.437 63.200 -0.039 0.000 1.079 145 S HN 1.130 nan 8.310 nan 0.000 0.479 146 A N 4.356 127.212 122.820 0.061 0.000 2.125 146 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 146 A C 1.913 179.662 177.584 0.274 0.000 1.156 146 A CA 1.650 53.758 52.037 0.118 0.000 0.671 146 A CB -0.317 18.732 19.000 0.081 0.000 0.794 146 A HN 0.789 nan 8.150 nan 0.000 0.459 147 K N -0.206 120.323 120.400 0.215 0.000 2.044 147 K HA -0.085 4.234 4.320 -0.000 0.000 0.204 147 K C 1.749 178.285 176.600 -0.106 0.000 1.049 147 K CA 1.773 58.035 56.287 -0.040 0.000 0.945 147 K CB -0.192 32.084 32.500 -0.374 0.000 0.724 147 K HN 0.464 nan 8.250 nan 0.000 0.440 148 T N -2.378 112.136 114.554 -0.066 0.000 3.086 148 T HA 0.216 4.566 4.350 -0.000 0.000 0.250 148 T C 0.801 175.489 174.700 -0.020 0.000 1.074 148 T CA 0.216 62.282 62.100 -0.057 0.000 0.988 148 T CB 0.248 69.081 68.868 -0.059 0.000 0.988 148 T HN 0.402 nan 8.240 nan 0.000 0.530 149 R N 0.253 120.758 120.500 0.007 0.000 3.943 149 R HA -0.203 4.137 4.340 -0.000 0.000 0.459 149 R C -0.160 176.127 176.300 -0.022 0.000 0.939 149 R CA 1.428 57.531 56.100 0.005 0.000 1.515 149 R CB -2.210 28.096 30.300 0.009 0.000 2.164 149 R HN 0.692 nan 8.270 nan 0.000 0.516 150 Q N -0.746 119.034 119.800 -0.033 0.000 2.304 150 Q HA 0.288 4.628 4.340 -0.000 0.000 0.301 150 Q C 1.442 177.403 176.000 -0.064 0.000 1.063 150 Q CA 1.312 57.087 55.803 -0.047 0.000 0.947 150 Q CB 0.301 29.009 28.738 -0.049 0.000 1.201 150 Q HN 0.524 nan 8.270 nan 0.000 0.389 151 G N 1.108 109.862 108.800 -0.076 0.000 2.245 151 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.264 151 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.264 151 G C 0.814 175.651 174.900 -0.106 0.000 0.985 151 G CA 0.385 45.424 45.100 -0.102 0.000 0.625 151 G HN 0.494 nan 8.290 nan 0.000 0.536 152 V N 0.324 120.195 119.914 -0.073 0.000 2.343 152 V HA -0.154 3.965 4.120 -0.000 0.000 0.247 152 V C 2.506 178.588 176.094 -0.021 0.000 1.051 152 V CA 2.925 65.210 62.300 -0.026 0.000 1.036 152 V CB -0.534 31.300 31.823 0.019 0.000 0.654 152 V HN 0.587 nan 8.190 nan 0.000 0.451 153 E N -0.206 119.889 120.200 -0.174 0.000 2.072 153 E HA -0.188 4.162 4.350 -0.000 0.000 0.190 153 E C 2.064 178.359 176.600 -0.507 0.000 0.982 153 E CA 1.163 57.266 56.400 -0.494 0.000 0.803 153 E CB -0.175 29.163 29.700 -0.604 0.000 0.755 153 E HN 0.546 nan 8.360 nan 0.000 0.453 154 D N 0.375 120.624 120.400 -0.252 0.000 2.158 154 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 154 D C 1.814 178.044 176.300 -0.118 0.000 0.995 154 D CA 1.262 55.178 54.000 -0.139 0.000 0.846 154 D CB -0.161 40.580 40.800 -0.099 0.000 0.941 154 D HN 0.188 nan 8.370 nan 0.000 0.456 155 A N 0.222 122.947 122.820 -0.158 0.000 1.858 155 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 155 A C 2.113 179.567 177.584 -0.217 0.000 1.190 155 A CA 1.113 53.015 52.037 -0.225 0.000 0.617 155 A CB -1.014 17.778 19.000 -0.348 0.000 0.827 155 A HN 0.156 nan 8.150 nan 0.000 0.443 156 F N -1.497 118.354 119.950 -0.165 0.000 2.163 156 F HA -0.098 4.429 4.527 -0.000 0.000 0.297 156 F C 2.197 178.041 175.800 0.075 0.000 1.094 156 F CA 1.256 59.216 58.000 -0.067 0.000 1.290 156 F CB -0.537 38.416 39.000 -0.079 0.000 1.017 156 F HN 0.285 nan 8.300 nan 0.000 0.483 157 Y N -0.880 119.501 120.300 0.135 0.000 2.439 157 Y HA -0.055 4.495 4.550 -0.000 0.000 0.292 157 Y C 2.501 178.392 175.900 -0.015 0.000 1.130 157 Y CA 0.446 58.560 58.100 0.024 0.000 1.254 157 Y CB -2.063 36.399 38.460 0.003 0.000 1.000 157 Y HN -0.038 nan 8.280 nan 0.000 0.554 158 T N 0.674 115.284 114.554 0.093 0.000 2.962 158 T HA -0.095 4.255 4.350 -0.000 0.000 0.270 158 T C 1.977 176.692 174.700 0.024 0.000 1.088 158 T CA 0.677 62.803 62.100 0.043 0.000 1.127 158 T CB -0.374 68.497 68.868 0.005 0.000 0.883 158 T HN 0.147 nan 8.240 nan 0.000 0.493 159 L N 1.164 122.398 121.223 0.019 0.000 2.005 159 L HA 0.027 4.367 4.340 -0.000 0.000 0.207 159 L C 2.450 179.292 176.870 -0.046 0.000 1.072 159 L CA 1.517 56.353 54.840 -0.005 0.000 0.744 159 L CB -0.899 41.152 42.059 -0.014 0.000 0.895 159 L HN 0.052 nan 8.230 nan 0.000 0.433 160 V N 0.151 120.006 119.914 -0.098 0.000 2.324 160 V HA -0.354 3.766 4.120 -0.000 0.000 0.250 160 V C 2.739 178.670 176.094 -0.272 0.000 1.060 160 V CA 2.175 64.253 62.300 -0.369 0.000 1.042 160 V CB -0.751 30.781 31.823 -0.485 0.000 0.650 160 V HN 0.466 nan 8.190 nan 0.000 0.450 161 R N -0.424 120.006 120.500 -0.118 0.000 2.091 161 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 161 R C 2.375 178.680 176.300 0.008 0.000 1.136 161 R CA 1.472 57.547 56.100 -0.040 0.000 0.959 161 R CB -0.359 29.941 30.300 -0.000 0.000 0.856 161 R HN 0.513 nan 8.270 nan 0.000 0.437 162 E N 0.760 120.970 120.200 0.016 0.000 2.085 162 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 162 E C 2.072 178.725 176.600 0.088 0.000 0.994 162 E CA 1.119 57.550 56.400 0.051 0.000 0.801 162 E CB -0.146 29.577 29.700 0.039 0.000 0.743 162 E HN 0.396 nan 8.360 nan 0.000 0.453 163 I N 0.481 121.087 120.570 0.060 0.000 2.142 163 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 163 I C 2.845 179.084 176.117 0.204 0.000 1.078 163 I CA 1.029 62.413 61.300 0.139 0.000 1.343 163 I CB -0.298 37.774 38.000 0.121 0.000 1.046 163 I HN 0.039 nan 8.210 nan 0.000 0.405 164 R N 0.770 121.351 120.500 0.135 0.000 2.083 164 R HA -0.221 4.119 4.340 -0.000 0.000 0.237 164 R C 2.338 178.713 176.300 0.125 0.000 1.137 164 R CA 1.725 57.921 56.100 0.161 0.000 0.951 164 R CB -0.161 30.194 30.300 0.092 0.000 0.851 164 R HN 0.434 nan 8.270 nan 0.000 0.434 165 Q N -0.873 118.990 119.800 0.106 0.000 2.050 165 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 165 Q C 2.187 178.259 176.000 0.120 0.000 0.980 165 Q CA 1.737 57.598 55.803 0.097 0.000 0.840 165 Q CB -0.364 28.426 28.738 0.086 0.000 0.898 165 Q HN 0.580 nan 8.270 nan 0.000 0.424 166 H N 1.217 120.323 119.070 0.059 0.000 2.352 166 H HA -0.127 4.428 4.556 -0.000 0.000 0.299 166 H C 1.687 177.050 175.328 0.059 0.000 1.097 166 H CA 1.559 57.643 56.048 0.060 0.000 1.311 166 H CB 0.234 30.038 29.762 0.070 0.000 1.377 166 H HN 0.105 nan 8.280 nan 0.000 0.504 167 K N 0.115 120.528 120.400 0.022 0.000 2.228 167 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 167 K C 2.123 178.674 176.600 -0.080 0.000 1.045 167 K CA 0.806 57.069 56.287 -0.039 0.000 0.931 167 K CB 0.050 32.589 32.500 0.064 0.000 0.727 167 K HN 0.258 nan 8.250 nan 0.000 0.458 168 L N 0.415 121.610 121.223 -0.047 0.000 2.456 168 L HA -0.119 4.221 4.340 -0.000 0.000 0.224 168 L C 1.183 178.016 176.870 -0.063 0.000 1.148 168 L CA 1.379 56.198 54.840 -0.035 0.000 0.825 168 L CB -0.554 41.505 42.059 -0.000 0.000 0.937 168 L HN 0.049 nan 8.230 nan 0.000 0.450 169 R N -0.130 120.293 120.500 -0.128 0.000 2.426 169 R HA 0.057 4.397 4.340 -0.000 0.000 0.263 169 R C 0.348 176.586 176.300 -0.104 0.000 0.961 169 R CA -0.093 55.944 56.100 -0.105 0.000 1.086 169 R CB -0.140 30.103 30.300 -0.095 0.000 1.186 169 R HN 0.065 nan 8.270 nan 0.000 0.537 170 K N 0.239 120.579 120.400 -0.100 0.000 2.095 170 K HA 0.534 4.853 4.320 -0.000 0.000 0.252 170 K C -0.549 176.028 176.600 -0.037 0.000 0.977 170 K CA -0.326 55.921 56.287 -0.067 0.000 0.900 170 K CB 0.773 33.236 32.500 -0.061 0.000 1.060 170 K HN -0.158 nan 8.250 nan 0.000 0.449 171 L N 0.000 121.209 121.223 -0.024 0.000 2.949 171 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 171 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 171 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502