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_C 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 0.000 176.276 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 T N 0.738 115.264 114.554 -0.047 0.000 2.885 2 T HA 0.512 4.862 4.350 0.000 0.000 0.285 2 T C -1.260 173.321 174.700 -0.198 0.000 1.019 2 T CA -0.593 61.406 62.100 -0.169 0.000 1.010 2 T CB 2.084 70.796 68.868 -0.259 0.000 1.022 2 T HN 0.650 nan 8.240 nan 0.000 0.466 3 E N 1.418 121.437 120.200 -0.302 0.000 2.158 3 E HA 0.414 4.764 4.350 0.000 0.000 0.271 3 E C -1.538 174.886 176.600 -0.293 0.000 0.911 3 E CA -0.609 55.679 56.400 -0.187 0.000 0.767 3 E CB 0.913 30.551 29.700 -0.104 0.000 1.120 3 E HN 0.588 nan 8.360 nan 0.000 0.405 4 Y N 2.143 122.437 120.300 -0.010 0.000 2.391 4 Y HA 0.305 4.855 4.550 0.000 0.000 0.341 4 Y C -0.126 175.763 175.900 -0.019 0.000 0.965 4 Y CA -0.945 57.148 58.100 -0.012 0.000 1.067 4 Y CB 1.757 40.213 38.460 -0.006 0.000 1.199 4 Y HN 0.254 nan 8.280 nan 0.000 0.450 5 K N 4.103 124.566 120.400 0.104 0.000 2.244 5 K HA 0.367 4.687 4.320 0.000 0.000 0.263 5 K C -1.393 175.174 176.600 -0.056 0.000 1.103 5 K CA -0.400 55.899 56.287 0.019 0.000 0.966 5 K CB 0.197 32.694 32.500 -0.005 0.000 1.429 5 K HN 0.393 nan 8.250 nan 0.000 0.434 6 L N 2.668 123.872 121.223 -0.033 0.000 2.312 6 L HA 0.365 4.705 4.340 0.000 0.000 0.281 6 L C -0.268 176.525 176.870 -0.129 0.000 1.070 6 L CA -0.571 54.214 54.840 -0.091 0.000 0.805 6 L CB 1.567 43.661 42.059 0.059 0.000 1.174 6 L HN 0.164 nan 8.230 nan 0.000 0.434 7 V N 3.324 123.078 119.914 -0.267 0.000 2.483 7 V HA 0.429 4.549 4.120 0.000 0.000 0.297 7 V C -0.487 175.522 176.094 -0.142 0.000 1.027 7 V CA -0.892 61.276 62.300 -0.220 0.000 0.855 7 V CB 2.136 33.771 31.823 -0.313 0.000 0.995 7 V HN 0.492 nan 8.190 nan 0.000 0.424 8 V N 7.834 127.691 119.914 -0.095 0.000 2.383 8 V HA 0.733 4.853 4.120 0.000 0.000 0.275 8 V C -0.069 175.946 176.094 -0.133 0.000 1.036 8 V CA 0.059 62.305 62.300 -0.089 0.000 0.889 8 V CB 1.513 33.303 31.823 -0.055 0.000 0.985 8 V HN 0.827 nan 8.190 nan 0.000 0.459 9 V N 4.154 123.986 119.914 -0.138 0.000 3.177 9 V HA 1.156 5.276 4.120 0.000 0.000 0.319 9 V C 0.292 176.117 176.094 -0.450 0.000 1.125 9 V CA -0.034 62.092 62.300 -0.290 0.000 1.029 9 V CB 1.229 32.907 31.823 -0.242 0.000 1.119 9 V HN 2.092 nan 8.190 nan 0.000 0.452 10 G N -0.314 107.969 108.800 -0.860 0.000 2.317 10 G HA2 0.585 4.545 3.960 0.000 0.000 0.445 10 G HA3 0.585 4.545 3.960 0.000 0.000 0.445 10 G C -0.462 174.386 174.900 -0.087 0.000 1.486 10 G CA -0.185 44.639 45.100 -0.461 0.000 0.991 10 G HN 1.961 nan 8.290 nan 0.000 0.660 11 A N -0.219 122.683 122.820 0.137 0.000 2.466 11 A HA 0.706 5.026 4.320 0.000 0.000 0.238 11 A C 1.344 179.031 177.584 0.171 0.000 1.074 11 A CA 0.906 53.089 52.037 0.244 0.000 0.774 11 A CB 0.222 19.370 19.000 0.247 0.000 1.015 11 A HN 2.368 nan 8.150 nan 0.000 0.498 12 G N -0.760 108.160 108.800 0.199 0.000 2.380 12 G HA2 0.514 4.474 3.960 0.000 0.000 0.242 12 G HA3 0.514 4.474 3.960 0.000 0.000 0.242 12 G C 1.142 176.141 174.900 0.166 0.000 1.298 12 G CA 0.398 45.616 45.100 0.197 0.000 0.878 12 G HN 2.275 nan 8.290 nan 0.000 0.542 13 G N -0.075 108.752 108.800 0.045 0.000 2.213 13 G HA2 -0.235 3.725 3.960 0.000 0.000 0.226 13 G HA3 -0.235 3.725 3.960 0.000 0.000 0.226 13 G C 1.415 176.246 174.900 -0.115 0.000 0.992 13 G CA 0.827 45.859 45.100 -0.113 0.000 0.632 13 G HN 1.907 nan 8.290 nan 0.000 0.511 14 V N -1.745 118.146 119.914 -0.038 0.000 2.548 14 V HA 0.485 4.605 4.120 0.000 0.000 0.249 14 V C 2.040 178.093 176.094 -0.068 0.000 1.055 14 V CA 2.449 64.735 62.300 -0.024 0.000 1.065 14 V CB -0.213 31.624 31.823 0.024 0.000 0.681 14 V HN 2.275 nan 8.190 nan 0.000 0.462 15 G N -0.618 108.128 108.800 -0.091 0.000 2.273 15 G HA2 -0.170 3.790 3.960 0.000 0.000 0.162 15 G HA3 -0.170 3.790 3.960 0.000 0.000 0.162 15 G C 0.656 175.521 174.900 -0.058 0.000 1.006 15 G CA 0.221 45.279 45.100 -0.070 0.000 0.704 15 G HN 0.438 nan 8.290 nan 0.000 0.487 16 K N 0.904 121.267 120.400 -0.062 0.000 2.015 16 K HA -0.137 4.184 4.320 0.000 0.000 0.216 16 K C 2.567 179.150 176.600 -0.029 0.000 1.052 16 K CA 2.044 58.305 56.287 -0.044 0.000 0.937 16 K CB -0.311 32.164 32.500 -0.041 0.000 0.719 16 K HN 0.330 nan 8.250 nan 0.000 0.446 17 S N 0.781 116.456 115.700 -0.041 0.000 2.371 17 S HA -0.078 4.392 4.470 0.000 0.000 0.224 17 S C 2.185 176.733 174.600 -0.088 0.000 1.029 17 S CA 1.032 59.200 58.200 -0.053 0.000 0.978 17 S CB -0.209 62.978 63.200 -0.021 0.000 0.833 17 S HN 0.442 nan 8.310 nan 0.000 0.466 18 A N 1.565 124.345 122.820 -0.066 0.000 2.019 18 A HA -0.006 4.314 4.320 0.000 0.000 0.219 18 A C 1.967 179.546 177.584 -0.008 0.000 1.164 18 A CA 0.969 52.988 52.037 -0.030 0.000 0.644 18 A CB -0.511 18.537 19.000 0.079 0.000 0.805 18 A HN 0.337 nan 8.150 nan 0.000 0.449 19 L N -0.377 120.844 121.223 -0.003 0.000 2.027 19 L HA -0.096 4.244 4.340 0.000 0.000 0.206 19 L C 2.674 179.561 176.870 0.028 0.000 1.074 19 L CA 2.426 57.293 54.840 0.046 0.000 0.745 19 L CB -1.889 40.233 42.059 0.105 0.000 0.898 19 L HN 0.357 nan 8.230 nan 0.000 0.433 20 T N -0.074 114.461 114.554 -0.032 0.000 2.746 20 T HA -0.133 4.217 4.350 0.000 0.000 0.267 20 T C 2.001 176.419 174.700 -0.469 0.000 1.039 20 T CA 1.230 63.169 62.100 -0.269 0.000 1.142 20 T CB -0.154 68.544 68.868 -0.282 0.000 0.866 20 T HN 0.160 nan 8.240 nan 0.000 0.444 21 I N 0.687 121.018 120.570 -0.398 0.000 2.676 21 I HA -0.080 4.090 4.170 0.000 0.000 0.259 21 I C 2.755 178.643 176.117 -0.381 0.000 1.194 21 I CA 0.801 61.849 61.300 -0.419 0.000 1.473 21 I CB -0.201 37.596 38.000 -0.338 0.000 1.096 21 I HN 0.128 nan 8.210 nan 0.000 0.443 22 Q N 0.036 119.671 119.800 -0.275 0.000 2.123 22 Q HA -0.147 4.193 4.340 0.000 0.000 0.199 22 Q C 2.296 178.165 176.000 -0.219 0.000 0.966 22 Q CA 1.299 56.967 55.803 -0.224 0.000 0.845 22 Q CB -0.224 28.442 28.738 -0.119 0.000 0.907 22 Q HN 0.425 nan 8.270 nan 0.000 0.439 23 L N 0.697 121.756 121.223 -0.273 0.000 1.994 23 L HA -0.189 4.151 4.340 0.000 0.000 0.208 23 L C 2.070 178.776 176.870 -0.272 0.000 1.071 23 L CA 1.515 56.161 54.840 -0.325 0.000 0.745 23 L CB -0.549 41.124 42.059 -0.643 0.000 0.892 23 L HN 0.101 nan 8.230 nan 0.000 0.431 24 I N -0.674 119.704 120.570 -0.320 0.000 2.163 24 I HA -0.228 3.942 4.170 0.000 0.000 0.240 24 I C 2.122 178.159 176.117 -0.133 0.000 1.081 24 I CA 1.599 62.766 61.300 -0.222 0.000 1.353 24 I CB -1.314 36.512 38.000 -0.290 0.000 1.054 24 I HN 0.493 nan 8.210 nan 0.000 0.407 25 Q N -0.586 119.118 119.800 -0.160 0.000 2.217 25 Q HA 0.151 4.491 4.340 0.000 0.000 0.217 25 Q C -0.203 175.783 176.000 -0.024 0.000 0.844 25 Q CA -0.139 55.637 55.803 -0.044 0.000 0.957 25 Q CB 0.445 29.239 28.738 0.093 0.000 1.127 25 Q HN 0.404 nan 8.270 nan 0.000 0.503 26 N N 1.444 120.067 118.700 -0.128 0.000 2.708 26 N HA -0.189 4.551 4.740 0.000 0.000 0.255 26 N C -1.631 173.884 175.510 0.009 0.000 1.046 26 N CA 0.798 53.810 53.050 -0.064 0.000 0.715 26 N CB -0.983 37.500 38.487 -0.007 0.000 0.895 26 N HN 0.598 nan 8.380 nan 0.000 0.545 27 H N -2.184 116.895 119.070 0.014 0.000 3.086 27 H HA 0.452 5.008 4.556 0.000 0.000 0.353 27 H C -1.215 174.178 175.328 0.109 0.000 1.134 27 H CA -1.067 55.013 56.048 0.052 0.000 1.248 27 H CB 0.067 29.844 29.762 0.026 0.000 1.878 27 H HN -0.005 nan 8.280 nan 0.000 0.527 28 F N 3.327 123.255 119.950 -0.037 0.000 2.429 28 F HA 0.429 4.956 4.527 0.000 0.000 0.348 28 F C -0.605 175.222 175.800 0.046 0.000 1.109 28 F CA -0.778 57.196 58.000 -0.044 0.000 1.232 28 F CB 1.125 40.117 39.000 -0.012 0.000 1.157 28 F HN 0.556 nan 8.300 nan 0.000 0.564 29 V N 6.984 126.464 119.914 -0.723 0.000 2.347 29 V HA 0.216 4.336 4.120 0.000 0.000 0.280 29 V C -0.010 175.537 176.094 -0.912 0.000 1.021 29 V CA -0.327 61.652 62.300 -0.535 0.000 0.847 29 V CB 1.014 32.693 31.823 -0.241 0.000 0.990 29 V HN 0.846 nan 8.190 nan 0.000 0.444 30 D N 3.203 123.261 120.400 -0.571 0.000 2.194 30 D HA -0.047 4.593 4.640 0.000 0.000 0.204 30 D C 0.959 177.142 176.300 -0.195 0.000 0.964 30 D CA 0.884 54.638 54.000 -0.411 0.000 0.846 30 D CB 0.225 40.932 40.800 -0.154 0.000 0.962 30 D HN 0.857 nan 8.370 nan 0.000 0.490 31 E N 0.141 120.268 120.200 -0.121 0.000 2.349 31 E HA 0.015 4.365 4.350 0.000 0.000 0.262 31 E C -0.833 175.800 176.600 0.056 0.000 1.088 31 E CA -0.697 55.699 56.400 -0.007 0.000 0.899 31 E CB 0.672 30.381 29.700 0.014 0.000 1.044 31 E HN 0.007 nan 8.360 nan 0.000 0.420 32 Y N 2.250 122.527 120.300 -0.039 0.000 2.595 32 Y HA 0.237 4.787 4.550 0.000 0.000 0.336 32 Y C -1.246 174.655 175.900 0.001 0.000 0.996 32 Y CA -1.667 56.424 58.100 -0.016 0.000 1.260 32 Y CB 0.374 38.836 38.460 0.003 0.000 1.108 32 Y HN 0.556 nan 8.280 nan 0.000 0.509 33 D N 8.114 128.713 120.400 0.332 0.000 2.460 33 D HA 0.363 5.003 4.640 0.000 0.000 0.232 33 D C -2.757 173.684 176.300 0.234 0.000 1.079 33 D CA -2.139 51.978 54.000 0.194 0.000 0.864 33 D CB 1.134 41.997 40.800 0.105 0.000 1.048 33 D HN 0.226 nan 8.370 nan 0.000 0.523 34 P HA 0.129 nan 4.420 nan 0.000 0.265 34 P C -0.380 177.008 177.300 0.147 0.000 1.193 34 P CA -0.183 63.063 63.100 0.243 0.000 0.765 34 P CB 0.629 32.456 31.700 0.213 0.000 0.823 35 T N 2.659 117.291 114.554 0.129 0.000 2.922 35 T HA 0.343 4.693 4.350 0.000 0.000 0.285 35 T C 1.504 176.173 174.700 -0.052 0.000 1.005 35 T CA -0.393 61.733 62.100 0.045 0.000 1.061 35 T CB 0.936 69.838 68.868 0.056 0.000 1.007 35 T HN 0.237 nan 8.240 nan 0.000 0.502 36 I N 0.196 120.661 120.570 -0.175 0.000 2.962 36 I HA 0.304 4.474 4.170 0.000 0.000 0.246 36 I C 0.777 176.789 176.117 -0.175 0.000 1.091 36 I CA 0.306 61.365 61.300 -0.401 0.000 1.469 36 I CB 0.391 38.115 38.000 -0.459 0.000 1.324 36 I HN 0.573 nan 8.210 nan 0.000 0.461 37 E N 1.185 121.323 120.200 -0.105 0.000 2.883 37 E HA 0.136 4.486 4.350 0.000 0.000 0.355 37 E C -1.964 174.603 176.600 -0.056 0.000 0.939 37 E CA -0.306 56.065 56.400 -0.049 0.000 0.783 37 E CB 1.286 30.979 29.700 -0.012 0.000 1.361 37 E HN 0.052 nan 8.360 nan 0.000 0.413 38 D N 1.444 121.819 120.400 -0.041 0.000 2.269 38 D HA 0.467 5.107 4.640 0.000 0.000 0.244 38 D C -0.839 175.339 176.300 -0.204 0.000 0.992 38 D CA -0.448 53.473 54.000 -0.133 0.000 0.894 38 D CB 2.160 42.909 40.800 -0.085 0.000 1.248 38 D HN 0.132 nan 8.370 nan 0.000 0.468 39 S N 0.637 116.087 115.700 -0.417 0.000 2.472 39 S HA 0.628 5.098 4.470 0.000 0.000 0.303 39 S C -1.092 173.086 174.600 -0.703 0.000 1.099 39 S CA -0.585 57.404 58.200 -0.352 0.000 1.077 39 S CB 0.706 63.784 63.200 -0.204 0.000 1.031 39 S HN 0.260 nan 8.310 nan 0.000 0.487 40 Y N 0.879 121.157 120.300 -0.036 0.000 2.553 40 Y HA 0.652 5.202 4.550 0.000 0.000 0.347 40 Y C 0.123 175.996 175.900 -0.044 0.000 1.019 40 Y CA -1.145 56.927 58.100 -0.047 0.000 1.032 40 Y CB 1.374 39.790 38.460 -0.073 0.000 1.284 40 Y HN 0.331 nan 8.280 nan 0.000 0.466 41 R N 1.931 122.505 120.500 0.123 0.000 2.574 41 R HA 0.501 4.841 4.340 0.000 0.000 0.288 41 R C -1.472 174.853 176.300 0.042 0.000 1.004 41 R CA -1.088 55.046 56.100 0.056 0.000 0.895 41 R CB 2.285 32.601 30.300 0.026 0.000 1.191 41 R HN 0.746 nan 8.270 nan 0.000 0.444 42 K N 1.566 121.976 120.400 0.017 0.000 2.535 42 K HA 0.214 4.534 4.320 0.000 0.000 0.250 42 K C -1.237 175.365 176.600 0.003 0.000 0.948 42 K CA -0.413 55.872 56.287 -0.004 0.000 0.796 42 K CB 2.407 34.882 32.500 -0.042 0.000 1.216 42 K HN 0.480 nan 8.250 nan 0.000 0.432 43 Q N 3.590 123.391 119.800 0.002 0.000 2.278 43 Q HA 0.473 4.813 4.340 0.000 0.000 0.257 43 Q C -0.930 175.061 176.000 -0.014 0.000 0.928 43 Q CA -0.712 55.090 55.803 -0.000 0.000 0.932 43 Q CB 1.287 30.025 28.738 -0.000 0.000 1.221 43 Q HN 0.507 nan 8.270 nan 0.000 0.434 44 V N 0.268 120.160 119.914 -0.036 0.000 3.181 44 V HA 0.595 4.715 4.120 0.000 0.000 0.308 44 V C -0.806 175.220 176.094 -0.113 0.000 1.214 44 V CA -1.061 61.186 62.300 -0.088 0.000 1.053 44 V CB 1.910 33.629 31.823 -0.174 0.000 1.069 44 V HN 0.420 nan 8.190 nan 0.000 0.441 45 V N 2.754 122.584 119.914 -0.141 0.000 2.311 45 V HA 0.516 4.636 4.120 0.000 0.000 0.275 45 V C -0.270 175.697 176.094 -0.212 0.000 1.022 45 V CA -0.058 62.168 62.300 -0.125 0.000 0.830 45 V CB 0.764 32.547 31.823 -0.067 0.000 1.012 45 V HN 0.680 nan 8.190 nan 0.000 0.452 46 I N 4.142 124.588 120.570 -0.207 0.000 2.389 46 I HA 0.429 4.599 4.170 0.000 0.000 0.288 46 I C -0.085 175.962 176.117 -0.117 0.000 0.999 46 I CA -0.587 60.564 61.300 -0.248 0.000 1.129 46 I CB 1.650 39.435 38.000 -0.359 0.000 1.288 46 I HN 0.543 nan 8.210 nan 0.000 0.444 47 D N 5.370 125.721 120.400 -0.082 0.000 2.686 47 D HA -0.196 4.444 4.640 0.000 0.000 0.235 47 D C 1.133 177.418 176.300 -0.024 0.000 1.160 47 D CA 1.612 55.590 54.000 -0.036 0.000 0.645 47 D CB -1.015 39.770 40.800 -0.024 0.000 1.039 47 D HN 1.146 nan 8.370 nan 0.000 0.423 48 G N -0.034 108.748 108.800 -0.030 0.000 2.168 48 G HA2 -0.363 3.597 3.960 0.000 0.000 0.257 48 G HA3 -0.363 3.597 3.960 0.000 0.000 0.257 48 G C 0.059 174.952 174.900 -0.012 0.000 0.997 48 G CA 0.665 45.754 45.100 -0.018 0.000 0.708 48 G HN 0.618 nan 8.290 nan 0.000 0.520 49 E N 0.492 120.682 120.200 -0.017 0.000 2.171 49 E HA 0.491 4.841 4.350 0.000 0.000 0.271 49 E C -0.309 176.292 176.600 0.002 0.000 0.916 49 E CA -0.486 55.921 56.400 0.012 0.000 0.774 49 E CB 0.785 30.518 29.700 0.054 0.000 1.128 49 E HN 0.084 nan 8.360 nan 0.000 0.403 50 T N 4.029 118.590 114.554 0.011 0.000 2.782 50 T HA 0.212 4.562 4.350 0.000 0.000 0.298 50 T C -0.338 174.384 174.700 0.037 0.000 0.944 50 T CA -0.410 61.693 62.100 0.006 0.000 1.001 50 T CB -0.594 68.274 68.868 -0.000 0.000 0.932 50 T HN 0.363 nan 8.240 nan 0.000 0.524 51 C N 4.918 124.248 119.300 0.051 0.000 2.329 51 C HA 0.551 5.011 4.460 0.000 0.000 0.329 51 C C 0.263 175.302 174.990 0.082 0.000 1.275 51 C CA -1.331 57.769 59.018 0.138 0.000 1.726 51 C CB 0.299 28.163 27.740 0.207 0.000 2.291 51 C HN 0.685 nan 8.230 nan 0.000 0.514 52 L N 4.849 126.123 121.223 0.086 0.000 2.262 52 L HA 0.470 4.810 4.340 0.000 0.000 0.288 52 L C -0.628 176.295 176.870 0.089 0.000 1.035 52 L CA -0.028 54.843 54.840 0.053 0.000 0.820 52 L CB 0.450 42.520 42.059 0.019 0.000 1.204 52 L HN 0.727 nan 8.230 nan 0.000 0.424 53 L N 5.149 126.417 121.223 0.076 0.000 2.283 53 L HA 0.221 4.561 4.340 0.000 0.000 0.287 53 L C -0.269 176.638 176.870 0.061 0.000 1.073 53 L CA -0.372 54.520 54.840 0.086 0.000 0.822 53 L CB 0.691 42.783 42.059 0.055 0.000 1.186 53 L HN 0.479 nan 8.230 nan 0.000 0.436 54 D N 4.992 125.432 120.400 0.067 0.000 2.441 54 D HA 0.343 4.984 4.640 0.000 0.000 0.221 54 D C 0.051 176.385 176.300 0.055 0.000 1.156 54 D CA 0.072 54.101 54.000 0.048 0.000 0.896 54 D CB 0.815 41.634 40.800 0.032 0.000 1.028 54 D HN 0.280 nan 8.370 nan 0.000 0.509 55 I N 2.704 123.321 120.570 0.077 0.000 2.315 55 I HA 0.168 4.338 4.170 0.000 0.000 0.291 55 I C 0.029 176.219 176.117 0.121 0.000 1.006 55 I CA -0.877 60.485 61.300 0.103 0.000 1.265 55 I CB 1.176 39.236 38.000 0.099 0.000 1.387 55 I HN 0.017 nan 8.210 nan 0.000 0.475 56 L N 6.539 127.793 121.223 0.052 0.000 2.265 56 L HA 0.312 4.652 4.340 0.000 0.000 0.288 56 L C -0.291 176.585 176.870 0.010 0.000 1.058 56 L CA 0.152 54.999 54.840 0.011 0.000 0.809 56 L CB 0.797 42.818 42.059 -0.063 0.000 1.179 56 L HN 0.467 nan 8.230 nan 0.000 0.429 57 D N 2.839 123.279 120.400 0.066 0.000 2.392 57 D HA 0.336 4.976 4.640 0.000 0.000 0.228 57 D C -0.237 176.048 176.300 -0.026 0.000 1.074 57 D CA -0.179 53.854 54.000 0.056 0.000 0.838 57 D CB 1.017 41.938 40.800 0.201 0.000 1.067 57 D HN 0.609 nan 8.370 nan 0.000 0.511 58 T N 0.203 114.695 114.554 -0.103 0.000 2.922 58 T HA 0.783 5.133 4.350 0.000 0.000 0.281 58 T C 0.172 174.885 174.700 0.021 0.000 1.005 58 T CA -0.975 61.055 62.100 -0.116 0.000 0.982 58 T CB 1.318 69.957 68.868 -0.380 0.000 1.158 58 T HN 0.322 nan 8.240 nan 0.000 0.566 59 A N -0.100 122.793 122.820 0.122 0.000 2.328 59 A HA 0.631 4.951 4.320 0.000 0.000 0.284 59 A C 1.368 179.116 177.584 0.273 0.000 1.160 59 A CA -0.268 51.892 52.037 0.204 0.000 0.818 59 A CB 0.069 19.250 19.000 0.301 0.000 1.087 59 A HN 1.138 nan 8.150 nan 0.000 0.504 60 G N 0.974 109.921 108.800 0.244 0.000 2.603 60 G HA2 0.044 4.004 3.960 0.000 0.000 0.214 60 G HA3 0.044 4.004 3.960 0.000 0.000 0.214 60 G C 0.664 175.735 174.900 0.285 0.000 1.140 60 G CA 0.000 45.259 45.100 0.265 0.000 0.800 60 G HN 0.769 nan 8.290 nan 0.000 0.533 61 Q N 1.336 121.318 119.800 0.304 0.000 2.239 61 Q HA 0.060 4.400 4.340 0.000 0.000 0.286 61 Q C -0.250 175.857 176.000 0.179 0.000 1.102 61 Q CA 0.089 56.044 55.803 0.253 0.000 0.936 61 Q CB 0.533 29.452 28.738 0.303 0.000 1.127 61 Q HN 0.248 nan 8.270 nan 0.000 0.380 62 E N 3.405 123.668 120.200 0.105 0.000 2.159 62 E HA -0.088 4.262 4.350 0.000 0.000 0.272 62 E C 0.291 176.857 176.600 -0.058 0.000 1.138 62 E CA 0.524 56.950 56.400 0.044 0.000 0.915 62 E CB 0.395 30.119 29.700 0.040 0.000 1.028 62 E HN 0.819 nan 8.360 nan 0.000 0.423 63 E N 3.210 123.339 120.200 -0.118 0.000 1.187 63 E HA -0.124 4.227 4.350 0.000 0.000 0.210 63 E C -0.251 176.154 176.600 -0.325 0.000 1.048 63 E CA 0.051 56.269 56.400 -0.303 0.000 0.985 63 E CB -0.532 28.812 29.700 -0.594 0.000 4.809 63 E HN 0.429 nan 8.360 nan 0.000 0.633 64 Y N 1.923 122.268 120.300 0.076 0.000 2.532 64 Y HA 0.249 4.799 4.550 0.000 0.000 0.283 64 Y C 2.016 177.973 175.900 0.095 0.000 1.181 64 Y CA 0.787 58.939 58.100 0.087 0.000 1.256 64 Y CB 0.670 39.196 38.460 0.111 0.000 1.112 64 Y HN 0.175 nan 8.280 nan 0.000 0.521 65 S N -0.455 115.335 115.700 0.149 0.000 2.469 65 S HA -0.203 4.267 4.470 0.000 0.000 0.238 65 S C 2.142 176.772 174.600 0.051 0.000 0.998 65 S CA 0.875 59.132 58.200 0.094 0.000 0.957 65 S CB -0.267 62.945 63.200 0.020 0.000 0.764 65 S HN 0.395 nan 8.310 nan 0.000 0.514 66 A N 1.768 124.625 122.820 0.062 0.000 2.066 66 A HA 0.264 4.584 4.320 0.000 0.000 0.218 66 A C 2.128 179.726 177.584 0.022 0.000 1.157 66 A CA 1.050 53.104 52.037 0.029 0.000 0.670 66 A CB -0.657 18.369 19.000 0.043 0.000 0.804 66 A HN 0.669 nan 8.150 nan 0.000 0.453 67 M N -1.084 118.560 119.600 0.074 0.000 2.628 67 M HA 0.093 4.573 4.480 0.000 0.000 0.232 67 M C 1.713 177.955 176.300 -0.097 0.000 1.128 67 M CA 0.252 55.588 55.300 0.061 0.000 1.040 67 M CB -0.102 32.600 32.600 0.171 0.000 1.608 67 M HN 0.324 nan 8.290 nan 0.000 0.507 68 R N 0.755 121.109 120.500 -0.242 0.000 2.073 68 R HA -0.097 4.243 4.340 0.000 0.000 0.229 68 R C 1.915 177.811 176.300 -0.672 0.000 1.120 68 R CA 1.175 56.800 56.100 -0.791 0.000 0.967 68 R CB -0.360 29.688 30.300 -0.419 0.000 0.862 68 R HN 0.365 nan 8.270 nan 0.000 0.436 69 D N 0.731 120.946 120.400 -0.309 0.000 2.172 69 D HA -0.237 4.403 4.640 0.000 0.000 0.196 69 D C 1.843 178.059 176.300 -0.140 0.000 0.999 69 D CA 1.534 55.422 54.000 -0.187 0.000 0.856 69 D CB 0.263 40.999 40.800 -0.107 0.000 0.934 69 D HN 0.114 nan 8.370 nan 0.000 0.453 70 Q N -0.215 119.505 119.800 -0.133 0.000 2.020 70 Q HA -0.181 4.159 4.340 0.000 0.000 0.198 70 Q C 2.254 178.283 176.000 0.048 0.000 0.974 70 Q CA 1.727 57.513 55.803 -0.029 0.000 0.829 70 Q CB -0.817 27.930 28.738 0.014 0.000 0.894 70 Q HN 0.552 nan 8.270 nan 0.000 0.433 71 Y N -1.352 119.016 120.300 0.113 0.000 2.439 71 Y HA 0.125 4.675 4.550 0.000 0.000 0.292 71 Y C 1.699 177.744 175.900 0.241 0.000 1.130 71 Y CA 0.790 58.976 58.100 0.145 0.000 1.254 71 Y CB -0.699 37.846 38.460 0.142 0.000 1.000 71 Y HN 0.063 nan 8.280 nan 0.000 0.554 72 M N -0.009 119.721 119.600 0.215 0.000 2.349 72 M HA -0.013 4.467 4.480 0.000 0.000 0.266 72 M C 2.242 178.700 176.300 0.263 0.000 1.076 72 M CA 1.249 56.741 55.300 0.320 0.000 1.126 72 M CB -0.139 32.431 32.600 -0.050 0.000 1.392 72 M HN 0.152 nan 8.290 nan 0.000 0.440 73 R N -0.181 120.400 120.500 0.136 0.000 2.090 73 R HA -0.095 4.245 4.340 0.000 0.000 0.228 73 R C 2.362 178.747 176.300 0.141 0.000 1.110 73 R CA 1.954 58.119 56.100 0.108 0.000 0.973 73 R CB -0.248 30.085 30.300 0.055 0.000 0.869 73 R HN 0.460 nan 8.270 nan 0.000 0.440 74 T N -2.779 111.870 114.554 0.160 0.000 3.051 74 T HA 0.120 4.470 4.350 0.000 0.000 0.255 74 T C 1.050 175.815 174.700 0.108 0.000 1.085 74 T CA 0.231 62.403 62.100 0.120 0.000 1.109 74 T CB 0.242 69.168 68.868 0.097 0.000 0.921 74 T HN 0.162 nan 8.240 nan 0.000 0.488 75 G N 0.618 109.508 108.800 0.149 0.000 2.491 75 G HA2 0.318 4.278 3.960 0.000 0.000 0.242 75 G HA3 0.318 4.278 3.960 0.000 0.000 0.242 75 G C 0.256 175.094 174.900 -0.103 0.000 1.266 75 G CA -0.416 44.627 45.100 -0.095 0.000 0.844 75 G HN 0.474 nan 8.290 nan 0.000 0.571 76 E N 0.683 120.782 120.200 -0.168 0.000 2.166 76 E HA 0.176 4.526 4.350 0.000 0.000 0.192 76 E C 1.297 177.810 176.600 -0.144 0.000 0.967 76 E CA 0.599 56.956 56.400 -0.072 0.000 0.840 76 E CB 0.485 30.187 29.700 0.004 0.000 0.795 76 E HN 0.552 nan 8.360 nan 0.000 0.470 77 G N 0.085 108.684 108.800 -0.336 0.000 2.667 77 G HA2 0.515 4.475 3.960 0.000 0.000 0.298 77 G HA3 0.515 4.475 3.960 0.000 0.000 0.298 77 G C -1.476 173.032 174.900 -0.653 0.000 1.377 77 G CA -0.716 44.212 45.100 -0.286 0.000 0.964 77 G HN -0.063 nan 8.290 nan 0.000 0.493 78 F N 0.952 120.888 119.950 -0.023 0.000 2.426 78 F HA 0.428 4.955 4.527 0.000 0.000 0.348 78 F C 0.412 176.167 175.800 -0.074 0.000 1.124 78 F CA -0.929 57.052 58.000 -0.031 0.000 1.008 78 F CB 2.105 41.103 39.000 -0.003 0.000 1.139 78 F HN 0.047 nan 8.300 nan 0.000 0.452 79 L N 4.166 125.365 121.223 -0.039 0.000 2.295 79 L HA 0.254 4.594 4.340 0.000 0.000 0.288 79 L C -0.810 176.015 176.870 -0.076 0.000 1.079 79 L CA -0.238 54.519 54.840 -0.139 0.000 0.830 79 L CB 0.229 42.105 42.059 -0.305 0.000 1.200 79 L HN 0.733 nan 8.230 nan 0.000 0.438 80 C N 4.681 123.968 119.300 -0.020 0.000 2.256 80 C HA 0.346 4.806 4.460 0.000 0.000 0.333 80 C C 0.585 175.582 174.990 0.011 0.000 1.183 80 C CA -0.862 58.158 59.018 0.003 0.000 1.692 80 C CB 0.482 28.271 27.740 0.082 0.000 2.274 80 C HN 0.562 nan 8.230 nan 0.000 0.509 81 V N 5.903 125.787 119.914 -0.049 0.000 2.630 81 V HA 0.948 5.068 4.120 0.000 0.000 0.305 81 V C -0.632 175.518 176.094 0.092 0.000 1.046 81 V CA -0.376 61.900 62.300 -0.041 0.000 0.934 81 V CB 1.535 33.270 31.823 -0.146 0.000 1.003 81 V HN 0.773 nan 8.190 nan 0.000 0.451 82 F N 3.701 123.682 119.950 0.051 0.000 2.664 82 F HA 0.984 5.511 4.527 0.000 0.000 0.317 82 F C -0.407 175.446 175.800 0.089 0.000 1.108 82 F CA -0.779 57.284 58.000 0.104 0.000 0.957 82 F CB 1.172 40.296 39.000 0.207 0.000 1.365 82 F HN 0.785 nan 8.300 nan 0.000 0.475 83 A N 1.727 124.722 122.820 0.291 0.000 2.324 83 A HA 0.645 4.965 4.320 0.000 0.000 0.330 83 A C 0.204 177.946 177.584 0.263 0.000 1.165 83 A CA -0.579 51.517 52.037 0.099 0.000 0.813 83 A CB 0.759 19.803 19.000 0.073 0.000 1.197 83 A HN 0.876 nan 8.150 nan 0.000 0.484 84 I N 1.118 121.737 120.570 0.083 0.000 3.010 84 I HA -0.176 3.994 4.170 0.000 0.000 0.271 84 I C 1.433 177.626 176.117 0.126 0.000 1.293 84 I CA 1.519 62.910 61.300 0.151 0.000 1.452 84 I CB -0.540 37.482 38.000 0.037 0.000 1.082 84 I HN 0.850 nan 8.210 nan 0.000 0.484 85 N N -1.242 117.527 118.700 0.115 0.000 2.365 85 N HA 0.092 4.832 4.740 0.000 0.000 0.257 85 N C 0.037 175.606 175.510 0.098 0.000 1.287 85 N CA -0.250 52.849 53.050 0.082 0.000 0.882 85 N CB 0.271 38.790 38.487 0.054 0.000 1.250 85 N HN -0.006 nan 8.380 nan 0.000 0.507 86 N N 0.691 119.479 118.700 0.147 0.000 2.664 86 N HA 0.092 4.832 4.740 0.000 0.000 0.268 86 N C 0.017 175.627 175.510 0.167 0.000 1.222 86 N CA -0.143 52.993 53.050 0.144 0.000 0.805 86 N CB 1.631 40.212 38.487 0.155 0.000 1.399 86 N HN 0.008 nan 8.380 nan 0.000 0.547 87 T N 1.243 115.860 114.554 0.105 0.000 2.720 87 T HA -0.179 4.171 4.350 0.000 0.000 0.268 87 T C 1.877 176.660 174.700 0.139 0.000 1.037 87 T CA 1.165 63.322 62.100 0.095 0.000 1.144 87 T CB 0.083 68.978 68.868 0.046 0.000 0.864 87 T HN 0.481 nan 8.240 nan 0.000 0.444 88 K N 2.050 122.522 120.400 0.120 0.000 2.074 88 K HA -0.161 4.159 4.320 0.000 0.000 0.209 88 K C 2.403 179.093 176.600 0.149 0.000 1.048 88 K CA 2.289 58.647 56.287 0.118 0.000 0.926 88 K CB -0.695 31.864 32.500 0.098 0.000 0.713 88 K HN 0.494 nan 8.250 nan 0.000 0.444 89 S N -0.110 115.705 115.700 0.192 0.000 2.402 89 S HA -0.126 4.344 4.470 0.000 0.000 0.229 89 S C 2.033 176.773 174.600 0.233 0.000 1.021 89 S CA 0.732 59.076 58.200 0.240 0.000 0.974 89 S CB -0.757 62.613 63.200 0.284 0.000 0.800 89 S HN 0.403 nan 8.310 nan 0.000 0.484 90 F N 2.595 122.512 119.950 -0.056 0.000 2.134 90 F HA 0.042 4.569 4.527 0.000 0.000 0.299 90 F C 2.229 177.934 175.800 -0.159 0.000 1.097 90 F CA 1.727 59.478 58.000 -0.413 0.000 1.264 90 F CB -0.452 38.159 39.000 -0.648 0.000 1.001 90 F HN 0.208 nan 8.300 nan 0.000 0.479 91 E N 0.008 120.234 120.200 0.043 0.000 2.110 91 E HA -0.224 4.126 4.350 0.000 0.000 0.193 91 E C 1.833 178.450 176.600 0.028 0.000 0.988 91 E CA 1.467 57.862 56.400 -0.008 0.000 0.804 91 E CB -0.226 29.504 29.700 0.051 0.000 0.745 91 E HN 0.466 nan 8.360 nan 0.000 0.458 92 D N 1.021 121.479 120.400 0.097 0.000 2.178 92 D HA -0.146 4.494 4.640 0.000 0.000 0.202 92 D C 2.099 178.536 176.300 0.228 0.000 0.974 92 D CA 0.785 54.886 54.000 0.169 0.000 0.841 92 D CB -0.268 40.670 40.800 0.229 0.000 0.953 92 D HN 0.326 nan 8.370 nan 0.000 0.478 93 I N 0.136 120.806 120.570 0.166 0.000 2.399 93 I HA -0.297 3.873 4.170 0.000 0.000 0.254 93 I C 2.179 178.396 176.117 0.166 0.000 1.146 93 I CA 1.613 63.033 61.300 0.200 0.000 1.412 93 I CB -1.219 36.884 38.000 0.171 0.000 1.076 93 I HN -0.038 nan 8.210 nan 0.000 0.432 94 H N 2.093 121.192 119.070 0.049 0.000 2.319 94 H HA -0.174 4.382 4.556 0.000 0.000 0.299 94 H C 2.336 177.677 175.328 0.021 0.000 1.092 94 H CA 2.694 58.774 56.048 0.053 0.000 1.302 94 H CB 0.044 29.809 29.762 0.005 0.000 1.373 94 H HN 0.429 nan 8.280 nan 0.000 0.497 95 Q N -0.637 119.196 119.800 0.054 0.000 2.119 95 Q HA -0.161 4.179 4.340 0.000 0.000 0.201 95 Q C 2.135 178.049 176.000 -0.143 0.000 0.972 95 Q CA 1.222 56.991 55.803 -0.058 0.000 0.847 95 Q CB -0.762 27.956 28.738 -0.034 0.000 0.903 95 Q HN 0.593 nan 8.270 nan 0.000 0.433 96 Y N 1.671 121.931 120.300 -0.067 0.000 2.114 96 Y HA -0.250 4.300 4.550 0.000 0.000 0.284 96 Y C 2.855 178.649 175.900 -0.178 0.000 1.143 96 Y CA 1.905 59.962 58.100 -0.071 0.000 1.135 96 Y CB -0.264 38.197 38.460 0.003 0.000 0.980 96 Y HN 0.094 nan 8.280 nan 0.000 0.499 97 R N 0.786 121.240 120.500 -0.077 0.000 2.096 97 R HA -0.184 4.156 4.340 0.000 0.000 0.240 97 R C 1.854 177.957 176.300 -0.327 0.000 1.139 97 R CA 2.039 57.972 56.100 -0.279 0.000 0.952 97 R CB -0.363 29.656 30.300 -0.469 0.000 0.854 97 R HN 0.182 nan 8.270 nan 0.000 0.436 98 E N 0.232 120.218 120.200 -0.357 0.000 2.204 98 E HA -0.207 4.143 4.350 0.000 0.000 0.194 98 E C 1.830 178.309 176.600 -0.203 0.000 0.989 98 E CA 1.109 57.337 56.400 -0.286 0.000 0.824 98 E CB -0.121 29.413 29.700 -0.275 0.000 0.756 98 E HN 0.605 nan 8.360 nan 0.000 0.477 99 Q N 0.350 120.032 119.800 -0.196 0.000 2.083 99 Q HA -0.054 4.286 4.340 0.000 0.000 0.198 99 Q C 2.267 178.150 176.000 -0.195 0.000 0.969 99 Q CA 0.746 56.444 55.803 -0.176 0.000 0.838 99 Q CB -0.005 28.624 28.738 -0.181 0.000 0.900 99 Q HN 0.200 nan 8.270 nan 0.000 0.436 100 I N 0.775 121.193 120.570 -0.253 0.000 2.163 100 I HA -0.338 3.832 4.170 0.000 0.000 0.243 100 I C 2.394 178.354 176.117 -0.261 0.000 1.085 100 I CA 1.362 62.438 61.300 -0.374 0.000 1.347 100 I CB -0.233 37.399 38.000 -0.614 0.000 1.044 100 I HN 0.165 nan 8.210 nan 0.000 0.408 101 K N 0.214 120.483 120.400 -0.217 0.000 2.032 101 K HA -0.173 4.147 4.320 0.000 0.000 0.209 101 K C 2.336 178.871 176.600 -0.109 0.000 1.048 101 K CA 1.260 57.457 56.287 -0.149 0.000 0.927 101 K CB -0.192 32.221 32.500 -0.144 0.000 0.712 101 K HN 0.253 nan 8.250 nan 0.000 0.441 102 R N 0.582 121.014 120.500 -0.113 0.000 2.073 102 R HA -0.096 4.245 4.340 0.000 0.000 0.234 102 R C 2.376 178.632 176.300 -0.073 0.000 1.134 102 R CA 1.053 57.104 56.100 -0.083 0.000 0.952 102 R CB -0.800 29.451 30.300 -0.082 0.000 0.850 102 R HN 0.061 nan 8.270 nan 0.000 0.433 103 V N 2.017 121.875 119.914 -0.093 0.000 2.343 103 V HA -0.223 3.897 4.120 0.000 0.000 0.247 103 V C 2.253 178.320 176.094 -0.044 0.000 1.051 103 V CA 1.700 63.956 62.300 -0.073 0.000 1.036 103 V CB -0.322 31.445 31.823 -0.094 0.000 0.654 103 V HN 0.292 nan 8.190 nan 0.000 0.451 104 K N -1.049 119.318 120.400 -0.054 0.000 2.296 104 K HA -0.035 4.285 4.320 0.000 0.000 0.200 104 K C 0.432 177.029 176.600 -0.005 0.000 1.048 104 K CA 0.541 56.820 56.287 -0.014 0.000 0.966 104 K CB -0.211 32.281 32.500 -0.014 0.000 0.754 104 K HN 0.377 nan 8.250 nan 0.000 0.466 105 D N 0.758 121.143 120.400 -0.024 0.000 2.772 105 D HA -0.130 4.510 4.640 0.000 0.000 0.233 105 D C -0.734 175.567 176.300 0.002 0.000 1.143 105 D CA 1.031 55.023 54.000 -0.012 0.000 0.700 105 D CB -1.175 39.624 40.800 -0.002 0.000 1.076 105 D HN 0.216 nan 8.370 nan 0.000 0.430 106 S N -1.407 114.291 115.700 -0.003 0.000 2.537 106 S HA 0.432 4.902 4.470 0.000 0.000 0.271 106 S C 0.080 174.681 174.600 0.001 0.000 1.148 106 S CA -0.583 57.628 58.200 0.019 0.000 0.868 106 S CB 1.806 65.043 63.200 0.063 0.000 1.115 106 S HN -0.114 nan 8.310 nan 0.000 0.461 107 D N 0.965 121.375 120.400 0.016 0.000 2.327 107 D HA 0.105 4.745 4.640 0.000 0.000 0.205 107 D C -0.162 176.156 176.300 0.030 0.000 0.989 107 D CA 0.583 54.586 54.000 0.006 0.000 0.873 107 D CB 0.240 41.048 40.800 0.014 0.000 0.955 107 D HN 0.638 nan 8.370 nan 0.000 0.515 108 D N 1.009 121.457 120.400 0.080 0.000 2.472 108 D HA 0.147 4.788 4.640 0.000 0.000 0.234 108 D C -0.842 175.564 176.300 0.176 0.000 1.088 108 D CA -0.494 53.591 54.000 0.141 0.000 0.882 108 D CB 0.949 41.853 40.800 0.174 0.000 1.037 108 D HN -0.199 nan 8.370 nan 0.000 0.520 109 V N 3.336 123.284 119.914 0.056 0.000 2.638 109 V HA 0.395 4.515 4.120 0.000 0.000 0.306 109 V C -2.325 173.758 176.094 -0.020 0.000 1.052 109 V CA -1.760 60.521 62.300 -0.032 0.000 0.885 109 V CB 2.161 33.987 31.823 0.004 0.000 0.999 109 V HN 0.418 nan 8.190 nan 0.000 0.424 110 P HA 0.414 nan 4.420 nan 0.000 0.271 110 P C -0.697 176.653 177.300 0.084 0.000 1.226 110 P CA 0.278 63.367 63.100 -0.017 0.000 0.765 110 P CB 0.390 32.040 31.700 -0.084 0.000 0.835 111 M N 1.526 121.170 119.600 0.073 0.000 2.644 111 M HA 0.516 4.996 4.480 0.000 0.000 0.273 111 M C -1.278 175.059 176.300 0.063 0.000 1.253 111 M CA -1.001 54.355 55.300 0.093 0.000 0.852 111 M CB 2.672 35.325 32.600 0.088 0.000 1.708 111 M HN -0.121 nan 8.290 nan 0.000 0.471 112 V N 1.696 121.639 119.914 0.049 0.000 2.932 112 V HA 0.478 4.598 4.120 0.000 0.000 0.307 112 V C -1.232 174.899 176.094 0.060 0.000 1.147 112 V CA -0.728 61.593 62.300 0.035 0.000 0.951 112 V CB 2.769 34.561 31.823 -0.051 0.000 1.031 112 V HN 0.687 nan 8.190 nan 0.000 0.426 113 L N 4.448 125.753 121.223 0.138 0.000 2.275 113 L HA 0.660 5.000 4.340 0.000 0.000 0.288 113 L C -1.022 175.895 176.870 0.078 0.000 1.046 113 L CA -0.369 54.620 54.840 0.248 0.000 0.805 113 L CB 1.682 44.055 42.059 0.522 0.000 1.193 113 L HN 0.458 nan 8.230 nan 0.000 0.426 114 V N 3.502 123.415 119.914 -0.001 0.000 2.444 114 V HA 0.462 4.582 4.120 0.000 0.000 0.294 114 V C 0.470 176.285 176.094 -0.465 0.000 1.022 114 V CA -0.576 61.566 62.300 -0.263 0.000 0.850 114 V CB 1.688 33.350 31.823 -0.269 0.000 0.992 114 V HN 0.883 nan 8.190 nan 0.000 0.426 115 G N 3.031 111.450 108.800 -0.635 0.000 2.800 115 G HA2 0.368 4.328 3.960 0.000 0.000 0.340 115 G HA3 0.368 4.328 3.960 0.000 0.000 0.340 115 G C -0.334 174.211 174.900 -0.592 0.000 1.089 115 G CA -0.360 44.133 45.100 -1.012 0.000 1.144 115 G HN 0.621 nan 8.290 nan 0.000 0.461 116 N N 1.244 119.631 118.700 -0.521 0.000 2.434 116 N HA 0.304 5.044 4.740 0.000 0.000 0.266 116 N C 0.721 176.113 175.510 -0.196 0.000 1.223 116 N CA -0.344 52.532 53.050 -0.290 0.000 0.972 116 N CB 0.447 38.801 38.487 -0.221 0.000 1.207 116 N HN 0.463 nan 8.380 nan 0.000 0.525 117 K N -0.270 120.045 120.400 -0.142 0.000 3.330 117 K HA -0.192 4.128 4.320 0.000 0.000 0.284 117 K C 0.750 177.297 176.600 -0.089 0.000 1.264 117 K CA 0.557 56.785 56.287 -0.098 0.000 0.832 117 K CB -2.264 30.203 32.500 -0.055 0.000 1.394 117 K HN 0.621 nan 8.250 nan 0.000 0.516 118 C N 2.038 121.272 119.300 -0.110 0.000 2.398 118 C HA -0.188 4.272 4.460 0.000 0.000 0.282 118 C C 2.288 177.235 174.990 -0.072 0.000 1.275 118 C CA 1.869 60.834 59.018 -0.088 0.000 1.797 118 C CB -0.652 27.025 27.740 -0.105 0.000 1.991 118 C HN 0.689 nan 8.230 nan 0.000 0.505 119 D N -0.244 120.104 120.400 -0.088 0.000 2.317 119 D HA -0.043 4.597 4.640 0.000 0.000 0.211 119 D C 0.489 176.758 176.300 -0.053 0.000 0.966 119 D CA 0.337 54.289 54.000 -0.081 0.000 0.876 119 D CB -0.348 40.380 40.800 -0.119 0.000 0.927 119 D HN 0.336 nan 8.370 nan 0.000 0.519 120 L N 1.226 122.425 121.223 -0.039 0.000 2.319 120 L HA 0.273 4.613 4.340 0.000 0.000 0.280 120 L C 1.443 178.306 176.870 -0.011 0.000 1.099 120 L CA -0.406 54.424 54.840 -0.018 0.000 0.828 120 L CB 1.101 43.158 42.059 -0.004 0.000 1.150 120 L HN -0.021 nan 8.230 nan 0.000 0.442 121 A N 3.795 126.610 122.820 -0.008 0.000 2.209 121 A HA 0.160 4.480 4.320 0.000 0.000 0.212 121 A C 1.464 179.048 177.584 0.001 0.000 1.158 121 A CA 0.993 53.027 52.037 -0.005 0.000 0.742 121 A CB -0.377 18.620 19.000 -0.005 0.000 0.790 121 A HN 0.728 nan 8.150 nan 0.000 0.472 122 A N 0.804 123.628 122.820 0.006 0.000 2.797 122 A HA 0.367 4.687 4.320 0.000 0.000 0.287 122 A C 0.823 178.415 177.584 0.014 0.000 1.369 122 A CA -0.457 51.587 52.037 0.011 0.000 0.968 122 A CB -0.716 18.294 19.000 0.017 0.000 1.069 122 A HN 0.657 nan 8.150 nan 0.000 0.571 123 R N -1.308 119.198 120.500 0.010 0.000 2.698 123 R HA 0.296 4.636 4.340 0.000 0.000 0.266 123 R C -0.115 176.189 176.300 0.007 0.000 1.026 123 R CA 0.965 57.074 56.100 0.015 0.000 1.102 123 R CB 0.102 30.410 30.300 0.013 0.000 0.978 123 R HN -0.023 nan 8.270 nan 0.000 0.436 124 T N 1.434 115.992 114.554 0.007 0.000 3.028 124 T HA 0.073 4.423 4.350 0.000 0.000 0.262 124 T C -0.622 174.037 174.700 -0.068 0.000 0.916 124 T CA 0.060 62.150 62.100 -0.016 0.000 0.873 124 T CB 0.776 69.649 68.868 0.008 0.000 1.232 124 T HN 0.481 nan 8.240 nan 0.000 0.529 125 V N 2.840 122.707 119.914 -0.079 0.000 2.350 125 V HA 0.549 4.669 4.120 0.000 0.000 0.285 125 V C -0.835 175.177 176.094 -0.136 0.000 1.014 125 V CA -0.681 61.486 62.300 -0.223 0.000 0.831 125 V CB 1.305 32.821 31.823 -0.513 0.000 1.000 125 V HN 0.048 nan 8.190 nan 0.000 0.433 126 E N 3.628 123.724 120.200 -0.172 0.000 2.366 126 E HA 0.282 4.632 4.350 0.000 0.000 0.266 126 E C 1.267 177.802 176.600 -0.108 0.000 1.051 126 E CA 0.222 56.561 56.400 -0.103 0.000 0.884 126 E CB 1.843 31.489 29.700 -0.090 0.000 1.006 126 E HN 0.843 nan 8.360 nan 0.000 0.417 127 S N 2.444 118.125 115.700 -0.032 0.000 2.440 127 S HA -0.185 4.285 4.470 0.000 0.000 0.238 127 S C 1.691 176.208 174.600 -0.139 0.000 1.010 127 S CA 1.102 59.292 58.200 -0.017 0.000 0.972 127 S CB 0.020 63.278 63.200 0.096 0.000 0.774 127 S HN 0.358 nan 8.310 nan 0.000 0.501 128 R N 1.606 122.039 120.500 -0.112 0.000 2.090 128 R HA -0.074 4.266 4.340 0.000 0.000 0.228 128 R C 2.561 178.777 176.300 -0.140 0.000 1.110 128 R CA 1.365 57.398 56.100 -0.112 0.000 0.973 128 R CB -0.236 30.022 30.300 -0.071 0.000 0.869 128 R HN 0.712 nan 8.270 nan 0.000 0.440 129 Q N -1.227 118.474 119.800 -0.165 0.000 2.245 129 Q HA 0.066 4.406 4.340 0.000 0.000 0.201 129 Q C 1.787 177.750 176.000 -0.061 0.000 0.955 129 Q CA 1.168 56.894 55.803 -0.127 0.000 0.870 129 Q CB -0.046 28.613 28.738 -0.131 0.000 0.945 129 Q HN 0.237 nan 8.270 nan 0.000 0.461 130 A N 1.462 124.156 122.820 -0.210 0.000 1.855 130 A HA -0.232 4.088 4.320 0.000 0.000 0.215 130 A C 2.130 179.453 177.584 -0.434 0.000 1.191 130 A CA 1.568 53.500 52.037 -0.176 0.000 0.613 130 A CB -0.693 18.056 19.000 -0.418 0.000 0.829 130 A HN 0.453 nan 8.150 nan 0.000 0.442 131 Q N -0.470 118.977 119.800 -0.588 0.000 2.112 131 Q HA -0.243 4.098 4.340 0.000 0.000 0.206 131 Q C 1.560 177.465 176.000 -0.157 0.000 0.987 131 Q CA 1.972 57.571 55.803 -0.341 0.000 0.858 131 Q CB -0.197 28.427 28.738 -0.190 0.000 0.905 131 Q HN 0.639 nan 8.270 nan 0.000 0.420 132 D N -0.133 120.183 120.400 -0.139 0.000 2.117 132 D HA -0.140 4.500 4.640 0.000 0.000 0.198 132 D C 1.688 177.912 176.300 -0.127 0.000 0.982 132 D CA 0.638 54.580 54.000 -0.097 0.000 0.828 132 D CB -0.171 40.583 40.800 -0.077 0.000 0.967 132 D HN 0.133 nan 8.370 nan 0.000 0.464 133 L N 0.663 121.789 121.223 -0.162 0.000 2.056 133 L HA -0.042 4.298 4.340 0.000 0.000 0.207 133 L C 2.057 178.657 176.870 -0.449 0.000 1.078 133 L CA 1.597 56.225 54.840 -0.353 0.000 0.749 133 L CB -0.672 41.175 42.059 -0.353 0.000 0.901 133 L HN -0.021 nan 8.230 nan 0.000 0.433 134 A N -0.057 122.657 122.820 -0.177 0.000 1.851 134 A HA -0.313 4.007 4.320 0.000 0.000 0.216 134 A C 2.528 180.146 177.584 0.056 0.000 1.195 134 A CA 2.145 54.195 52.037 0.022 0.000 0.622 134 A CB -0.821 18.252 19.000 0.122 0.000 0.831 134 A HN 0.517 nan 8.150 nan 0.000 0.444 135 R N -0.104 120.404 120.500 0.014 0.000 2.103 135 R HA -0.149 4.191 4.340 0.000 0.000 0.242 135 R C 2.331 178.651 176.300 0.034 0.000 1.142 135 R CA 2.017 58.136 56.100 0.031 0.000 0.960 135 R CB -0.362 29.942 30.300 0.006 0.000 0.858 135 R HN 0.544 nan 8.270 nan 0.000 0.439 136 S N -0.108 115.576 115.700 -0.027 0.000 2.353 136 S HA -0.175 4.295 4.470 0.000 0.000 0.222 136 S C 1.701 176.390 174.600 0.149 0.000 1.035 136 S CA 1.384 59.584 58.200 -0.000 0.000 1.025 136 S CB -0.565 62.568 63.200 -0.113 0.000 0.902 136 S HN 0.357 nan 8.310 nan 0.000 0.440 137 Y N 1.308 121.626 120.300 0.032 0.000 2.274 137 Y HA 0.133 4.683 4.550 0.000 0.000 0.290 137 Y C 2.117 178.041 175.900 0.040 0.000 1.145 137 Y CA 0.103 58.223 58.100 0.033 0.000 1.203 137 Y CB -1.059 37.422 38.460 0.036 0.000 0.984 137 Y HN 0.453 nan 8.280 nan 0.000 0.533 138 G N 0.728 109.664 108.800 0.226 0.000 2.203 138 G HA2 -0.211 3.749 3.960 0.000 0.000 0.231 138 G HA3 -0.211 3.749 3.960 0.000 0.000 0.231 138 G C -0.005 174.980 174.900 0.142 0.000 1.058 138 G CA 0.262 45.449 45.100 0.145 0.000 0.781 138 G HN 0.487 nan 8.290 nan 0.000 0.496 139 I N -3.641 117.032 120.570 0.171 0.000 3.145 139 I HA 0.861 5.031 4.170 0.000 0.000 0.313 139 I C -2.493 173.717 176.117 0.155 0.000 1.122 139 I CA -3.317 58.075 61.300 0.153 0.000 0.987 139 I CB 1.695 39.800 38.000 0.174 0.000 1.236 139 I HN -0.104 nan 8.210 nan 0.000 0.453 140 P HA 0.197 nan 4.420 nan 0.000 0.272 140 P C -1.755 175.663 177.300 0.198 0.000 1.240 140 P CA 0.213 63.391 63.100 0.130 0.000 0.791 140 P CB 0.210 31.952 31.700 0.069 0.000 0.978 141 Y N 1.305 121.634 120.300 0.049 0.000 2.386 141 Y HA 0.533 5.083 4.550 0.000 0.000 0.334 141 Y C -1.506 174.406 175.900 0.019 0.000 1.002 141 Y CA -0.916 57.219 58.100 0.059 0.000 1.068 141 Y CB 1.066 39.577 38.460 0.085 0.000 1.203 141 Y HN 0.132 nan 8.280 nan 0.000 0.443 142 I N 5.376 125.539 120.570 -0.679 0.000 2.545 142 I HA 0.367 4.537 4.170 0.000 0.000 0.292 142 I C -0.739 174.912 176.117 -0.776 0.000 1.040 142 I CA -0.911 60.054 61.300 -0.558 0.000 1.068 142 I CB 2.142 39.943 38.000 -0.331 0.000 1.251 142 I HN 0.661 nan 8.210 nan 0.000 0.424 143 E N 2.936 122.817 120.200 -0.531 0.000 2.175 143 E HA 0.509 4.859 4.350 0.000 0.000 0.278 143 E C -0.620 175.818 176.600 -0.271 0.000 0.969 143 E CA -0.336 55.831 56.400 -0.389 0.000 0.796 143 E CB 2.606 32.186 29.700 -0.200 0.000 1.104 143 E HN 0.509 nan 8.360 nan 0.000 0.395 144 T N 0.737 115.134 114.554 -0.261 0.000 2.901 144 T HA 0.433 4.783 4.350 0.000 0.000 0.293 144 T C -1.301 173.290 174.700 -0.182 0.000 1.084 144 T CA -0.578 61.395 62.100 -0.212 0.000 1.008 144 T CB 1.669 70.402 68.868 -0.226 0.000 1.170 144 T HN 0.251 nan 8.240 nan 0.000 0.509 145 S N 1.117 116.717 115.700 -0.166 0.000 2.673 145 S HA 0.570 5.040 4.470 0.000 0.000 0.256 145 S C 0.852 175.336 174.600 -0.193 0.000 1.141 145 S CA 0.025 58.118 58.200 -0.178 0.000 1.109 145 S CB 0.324 63.419 63.200 -0.176 0.000 1.101 145 S HN 0.906 nan 8.310 nan 0.000 0.471 146 A N 4.428 127.145 122.820 -0.171 0.000 1.969 146 A HA -0.037 4.283 4.320 0.000 0.000 0.218 146 A C 1.989 179.370 177.584 -0.339 0.000 1.169 146 A CA 1.560 53.528 52.037 -0.114 0.000 0.635 146 A CB -0.358 18.684 19.000 0.069 0.000 0.810 146 A HN 0.752 nan 8.150 nan 0.000 0.445 147 K N -0.270 119.651 120.400 -0.799 0.000 2.057 147 K HA -0.134 4.186 4.320 0.000 0.000 0.206 147 K C 1.855 178.059 176.600 -0.659 0.000 1.050 147 K CA 1.913 57.301 56.287 -1.498 0.000 0.935 147 K CB -0.221 31.437 32.500 -1.404 0.000 0.715 147 K HN 0.591 nan 8.250 nan 0.000 0.439 148 T N -2.648 111.670 114.554 -0.394 0.000 3.057 148 T HA 0.158 4.508 4.350 0.000 0.000 0.254 148 T C 1.034 175.631 174.700 -0.172 0.000 1.094 148 T CA 0.346 62.307 62.100 -0.233 0.000 1.088 148 T CB 0.146 68.908 68.868 -0.177 0.000 0.934 148 T HN 0.436 nan 8.240 nan 0.000 0.497 149 R N -0.158 120.237 120.500 -0.175 0.000 3.653 149 R HA -0.165 4.175 4.340 0.000 0.000 0.485 149 R C -0.427 175.800 176.300 -0.122 0.000 0.840 149 R CA 0.813 56.836 56.100 -0.129 0.000 1.409 149 R CB -1.905 28.334 30.300 -0.102 0.000 2.089 149 R HN 0.564 nan 8.270 nan 0.000 0.482 150 Q N -0.501 119.223 119.800 -0.127 0.000 2.300 150 Q HA 0.265 4.605 4.340 0.000 0.000 0.280 150 Q C 1.267 177.190 176.000 -0.129 0.000 1.033 150 Q CA 1.432 57.165 55.803 -0.117 0.000 0.903 150 Q CB 0.713 29.385 28.738 -0.111 0.000 1.195 150 Q HN 0.468 nan 8.270 nan 0.000 0.386 151 G N 1.132 109.855 108.800 -0.129 0.000 2.205 151 G HA2 -0.351 3.609 3.960 0.000 0.000 0.261 151 G HA3 -0.351 3.609 3.960 0.000 0.000 0.261 151 G C 0.700 175.504 174.900 -0.160 0.000 0.980 151 G CA 0.566 45.577 45.100 -0.148 0.000 0.632 151 G HN 0.732 nan 8.290 nan 0.000 0.533 152 V N -0.488 119.345 119.914 -0.135 0.000 2.323 152 V HA 0.063 4.183 4.120 0.000 0.000 0.244 152 V C 2.172 178.217 176.094 -0.082 0.000 1.041 152 V CA 2.868 65.123 62.300 -0.075 0.000 1.025 152 V CB -0.406 31.405 31.823 -0.020 0.000 0.656 152 V HN 0.535 nan 8.190 nan 0.000 0.451 153 E N 0.028 120.085 120.200 -0.238 0.000 2.150 153 E HA -0.196 4.154 4.350 0.000 0.000 0.193 153 E C 1.951 178.203 176.600 -0.580 0.000 0.985 153 E CA 1.465 57.520 56.400 -0.574 0.000 0.814 153 E CB -0.229 29.063 29.700 -0.680 0.000 0.752 153 E HN 0.659 nan 8.360 nan 0.000 0.466 154 D N 0.811 121.037 120.400 -0.289 0.000 2.104 154 D HA -0.163 4.477 4.640 0.000 0.000 0.194 154 D C 1.919 178.130 176.300 -0.149 0.000 0.994 154 D CA 1.465 55.361 54.000 -0.172 0.000 0.830 154 D CB -0.331 40.390 40.800 -0.133 0.000 0.959 154 D HN 0.173 nan 8.370 nan 0.000 0.452 155 A N 0.027 122.732 122.820 -0.191 0.000 1.883 155 A HA -0.169 4.151 4.320 0.000 0.000 0.217 155 A C 2.099 179.525 177.584 -0.264 0.000 1.186 155 A CA 1.209 53.093 52.037 -0.255 0.000 0.624 155 A CB -1.004 17.786 19.000 -0.350 0.000 0.822 155 A HN 0.185 nan 8.150 nan 0.000 0.444 156 F N -1.706 118.142 119.950 -0.171 0.000 2.206 156 F HA -0.061 4.466 4.527 0.000 0.000 0.298 156 F C 2.251 178.108 175.800 0.095 0.000 1.090 156 F CA 0.949 58.914 58.000 -0.059 0.000 1.323 156 F CB -0.582 38.397 39.000 -0.036 0.000 1.028 156 F HN 0.240 nan 8.300 nan 0.000 0.492 157 Y N 0.236 120.572 120.300 0.060 0.000 2.181 157 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 157 Y C 2.676 178.539 175.900 -0.061 0.000 1.146 157 Y CA 1.065 59.155 58.100 -0.017 0.000 1.164 157 Y CB -1.982 36.467 38.460 -0.017 0.000 0.982 157 Y HN -0.008 nan 8.280 nan 0.000 0.515 158 T N 0.883 115.497 114.554 0.100 0.000 2.759 158 T HA -0.189 4.161 4.350 0.000 0.000 0.269 158 T C 2.063 176.756 174.700 -0.011 0.000 1.042 158 T CA 1.416 63.529 62.100 0.021 0.000 1.140 158 T CB -0.621 68.238 68.868 -0.014 0.000 0.864 158 T HN 0.204 nan 8.240 nan 0.000 0.455 159 L N 1.046 122.251 121.223 -0.031 0.000 2.156 159 L HA 0.060 4.400 4.340 0.000 0.000 0.208 159 L C 2.338 179.158 176.870 -0.082 0.000 1.095 159 L CA 1.194 56.001 54.840 -0.056 0.000 0.770 159 L CB -0.459 41.547 42.059 -0.089 0.000 0.914 159 L HN 0.046 nan 8.230 nan 0.000 0.439 160 V N -0.138 119.706 119.914 -0.117 0.000 2.343 160 V HA -0.270 3.850 4.120 0.000 0.000 0.247 160 V C 2.713 178.631 176.094 -0.294 0.000 1.051 160 V CA 1.973 64.062 62.300 -0.351 0.000 1.036 160 V CB -0.663 30.897 31.823 -0.439 0.000 0.654 160 V HN 0.443 nan 8.190 nan 0.000 0.451 161 R N -0.162 120.255 120.500 -0.137 0.000 2.080 161 R HA -0.157 4.183 4.340 0.000 0.000 0.236 161 R C 2.404 178.697 176.300 -0.012 0.000 1.137 161 R CA 1.652 57.717 56.100 -0.059 0.000 0.943 161 R CB -0.385 29.906 30.300 -0.015 0.000 0.846 161 R HN 0.520 nan 8.270 nan 0.000 0.431 162 E N 0.626 120.825 120.200 -0.002 0.000 2.097 162 E HA -0.230 4.120 4.350 0.000 0.000 0.196 162 E C 2.086 178.728 176.600 0.070 0.000 1.000 162 E CA 1.297 57.720 56.400 0.039 0.000 0.804 162 E CB -0.244 29.474 29.700 0.031 0.000 0.740 162 E HN 0.427 nan 8.360 nan 0.000 0.454 163 I N 0.547 121.137 120.570 0.033 0.000 2.163 163 I HA -0.253 3.917 4.170 0.000 0.000 0.240 163 I C 2.886 179.128 176.117 0.210 0.000 1.081 163 I CA 1.010 62.368 61.300 0.095 0.000 1.353 163 I CB -0.282 37.790 38.000 0.120 0.000 1.054 163 I HN 0.023 nan 8.210 nan 0.000 0.407 164 R N 0.745 121.355 120.500 0.183 0.000 2.080 164 R HA -0.265 4.075 4.340 0.000 0.000 0.236 164 R C 2.390 178.785 176.300 0.158 0.000 1.137 164 R CA 2.097 58.330 56.100 0.222 0.000 0.943 164 R CB -0.358 30.029 30.300 0.145 0.000 0.846 164 R HN 0.404 nan 8.270 nan 0.000 0.431 165 Q N -0.445 119.428 119.800 0.121 0.000 2.061 165 Q HA -0.269 4.071 4.340 0.000 0.000 0.204 165 Q C 2.188 178.266 176.000 0.131 0.000 0.984 165 Q CA 1.945 57.811 55.803 0.105 0.000 0.846 165 Q CB -0.368 28.424 28.738 0.090 0.000 0.902 165 Q HN 0.539 nan 8.270 nan 0.000 0.421 166 H N 0.508 119.614 119.070 0.060 0.000 2.422 166 H HA -0.120 4.436 4.556 0.000 0.000 0.298 166 H C 1.893 177.257 175.328 0.060 0.000 1.098 166 H CA 1.787 57.871 56.048 0.059 0.000 1.315 166 H CB 0.160 29.962 29.762 0.067 0.000 1.382 166 H HN 0.227 nan 8.280 nan 0.000 0.523 167 K N 0.076 120.611 120.400 0.225 0.000 2.137 167 K HA -0.072 4.248 4.320 0.000 0.000 0.202 167 K C 2.224 178.852 176.600 0.047 0.000 1.052 167 K CA 0.331 56.708 56.287 0.149 0.000 0.961 167 K CB -0.015 32.586 32.500 0.168 0.000 0.741 167 K HN 0.161 nan 8.250 nan 0.000 0.452 168 L N 2.427 123.685 121.223 0.059 0.000 2.129 168 L HA -0.131 4.209 4.340 0.000 0.000 0.212 168 L C 1.171 178.040 176.870 -0.001 0.000 1.087 168 L CA 1.549 56.409 54.840 0.033 0.000 0.757 168 L CB -0.705 41.380 42.059 0.044 0.000 0.896 168 L HN 0.096 nan 8.230 nan 0.000 0.434 169 R N 0.609 121.088 120.500 -0.034 0.000 3.074 169 R HA -0.123 4.217 4.340 0.000 0.000 0.215 169 R C 0.672 176.938 176.300 -0.057 0.000 1.897 169 R CA 0.760 56.821 56.100 -0.065 0.000 1.607 169 R CB -0.550 29.668 30.300 -0.137 0.000 0.912 169 R HN 0.521 nan 8.270 nan 0.000 0.522 170 K N -2.036 118.347 120.400 -0.029 0.000 2.598 170 K HA 0.079 4.399 4.320 0.000 0.000 0.169 170 K C -0.626 175.970 176.600 -0.007 0.000 1.370 170 K CA -0.314 55.961 56.287 -0.019 0.000 1.121 170 K CB 0.231 32.718 32.500 -0.022 0.000 1.178 170 K HN 0.047 nan 8.250 nan 0.000 0.536 171 L N 0.000 121.222 121.223 -0.002 0.000 2.949 171 L HA 0.000 4.340 4.340 0.000 0.000 0.249 171 L CA 0.000 54.842 54.840 0.003 0.000 0.813 171 L CB 0.000 42.061 42.059 0.003 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502