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_B 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 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 T N 2.703 117.209 114.554 -0.081 0.000 2.829 2 T HA 0.375 4.725 4.350 0.001 0.000 0.282 2 T C -0.871 173.651 174.700 -0.296 0.000 0.990 2 T CA -0.429 61.538 62.100 -0.222 0.000 1.028 2 T CB 1.451 70.150 68.868 -0.282 0.000 0.951 2 T HN 0.600 nan 8.240 nan 0.000 0.460 3 E N 2.292 122.276 120.200 -0.360 0.000 2.175 3 E HA 0.369 4.720 4.350 0.001 0.000 0.278 3 E C -1.478 174.872 176.600 -0.415 0.000 0.969 3 E CA -0.635 55.614 56.400 -0.252 0.000 0.796 3 E CB 0.708 30.331 29.700 -0.129 0.000 1.104 3 E HN 0.569 nan 8.360 nan 0.000 0.395 4 Y N 2.476 122.766 120.300 -0.016 0.000 2.391 4 Y HA 0.302 4.852 4.550 0.001 0.000 0.341 4 Y C -0.480 175.406 175.900 -0.023 0.000 0.965 4 Y CA -0.992 57.099 58.100 -0.015 0.000 1.067 4 Y CB 1.938 40.391 38.460 -0.011 0.000 1.199 4 Y HN 0.362 nan 8.280 nan 0.000 0.450 5 K N 4.776 125.238 120.400 0.103 0.000 2.206 5 K HA 0.407 4.727 4.320 0.001 0.000 0.268 5 K C -1.113 175.463 176.600 -0.040 0.000 1.111 5 K CA -0.030 56.271 56.287 0.023 0.000 0.955 5 K CB 0.282 32.780 32.500 -0.004 0.000 1.406 5 K HN 0.490 nan 8.250 nan 0.000 0.427 6 L N 3.280 124.493 121.223 -0.017 0.000 2.289 6 L HA 0.443 4.784 4.340 0.001 0.000 0.285 6 L C -0.253 176.564 176.870 -0.089 0.000 1.049 6 L CA -1.242 53.560 54.840 -0.064 0.000 0.804 6 L CB 1.249 43.350 42.059 0.071 0.000 1.195 6 L HN 0.190 nan 8.230 nan 0.000 0.428 7 V N 3.727 123.509 119.914 -0.221 0.000 2.417 7 V HA 0.328 4.448 4.120 0.001 0.000 0.291 7 V C 0.106 176.171 176.094 -0.048 0.000 1.024 7 V CA -0.734 61.480 62.300 -0.145 0.000 0.861 7 V CB 2.045 33.760 31.823 -0.181 0.000 0.985 7 V HN 0.440 nan 8.190 nan 0.000 0.436 8 V N 5.665 125.571 119.914 -0.014 0.000 2.334 8 V HA 0.400 4.520 4.120 0.001 0.000 0.267 8 V C 0.095 176.170 176.094 -0.032 0.000 1.040 8 V CA -0.314 61.976 62.300 -0.017 0.000 0.866 8 V CB 1.277 33.102 31.823 0.003 0.000 1.019 8 V HN 0.617 nan 8.190 nan 0.000 0.468 9 V N 4.041 123.944 119.914 -0.017 0.000 2.881 9 V HA 1.052 5.173 4.120 0.001 0.000 0.316 9 V C 0.444 176.336 176.094 -0.338 0.000 1.070 9 V CA 0.472 62.735 62.300 -0.062 0.000 0.976 9 V CB 2.029 33.932 31.823 0.134 0.000 1.038 9 V HN 1.144 nan 8.190 nan 0.000 0.446 10 G N 2.338 110.729 108.800 -0.682 0.000 2.352 10 G HA2 0.562 4.522 3.960 0.001 0.000 0.305 10 G HA3 0.562 4.522 3.960 0.001 0.000 0.305 10 G C -0.698 174.063 174.900 -0.231 0.000 1.537 10 G CA -0.225 44.452 45.100 -0.704 0.000 0.959 10 G HN 1.289 nan 8.290 nan 0.000 0.668 11 A N -0.219 122.609 122.820 0.014 0.000 2.520 11 A HA 0.627 4.947 4.320 0.001 0.000 0.235 11 A C 1.414 179.088 177.584 0.151 0.000 1.065 11 A CA 1.003 53.185 52.037 0.242 0.000 0.764 11 A CB 0.077 19.217 19.000 0.233 0.000 1.002 11 A HN 2.377 nan 8.150 nan 0.000 0.502 12 G N -0.318 108.590 108.800 0.181 0.000 2.353 12 G HA2 0.494 4.455 3.960 0.001 0.000 0.239 12 G HA3 0.494 4.455 3.960 0.001 0.000 0.239 12 G C 1.312 176.288 174.900 0.125 0.000 1.295 12 G CA 0.409 45.607 45.100 0.163 0.000 0.884 12 G HN 2.365 nan 8.290 nan 0.000 0.537 13 G N 0.121 108.941 108.800 0.033 0.000 2.234 13 G HA2 -0.270 3.690 3.960 0.001 0.000 0.260 13 G HA3 -0.270 3.690 3.960 0.001 0.000 0.260 13 G C 1.518 176.306 174.900 -0.187 0.000 0.987 13 G CA 1.094 46.068 45.100 -0.210 0.000 0.625 13 G HN 2.101 nan 8.290 nan 0.000 0.532 14 V N -1.158 118.711 119.914 -0.075 0.000 2.982 14 V HA 0.368 4.488 4.120 0.001 0.000 0.265 14 V C 1.984 178.008 176.094 -0.116 0.000 1.122 14 V CA 2.217 64.478 62.300 -0.066 0.000 1.143 14 V CB -0.626 31.180 31.823 -0.028 0.000 0.726 14 V HN 2.437 nan 8.190 nan 0.000 0.507 15 G N -0.342 108.373 108.800 -0.142 0.000 2.143 15 G HA2 -0.214 3.746 3.960 0.001 0.000 0.175 15 G HA3 -0.214 3.746 3.960 0.001 0.000 0.175 15 G C 0.535 175.371 174.900 -0.105 0.000 1.004 15 G CA 0.278 45.306 45.100 -0.120 0.000 0.671 15 G HN 0.522 nan 8.290 nan 0.000 0.512 16 K N 0.656 120.994 120.400 -0.103 0.000 1.987 16 K HA -0.106 4.215 4.320 0.001 0.000 0.216 16 K C 2.564 179.132 176.600 -0.053 0.000 1.051 16 K CA 1.888 58.128 56.287 -0.077 0.000 0.942 16 K CB -0.427 32.039 32.500 -0.057 0.000 0.722 16 K HN 0.281 nan 8.250 nan 0.000 0.444 17 S N 0.946 116.616 115.700 -0.050 0.000 2.382 17 S HA -0.144 4.326 4.470 0.001 0.000 0.228 17 S C 2.174 176.717 174.600 -0.095 0.000 1.027 17 S CA 1.220 59.389 58.200 -0.052 0.000 0.991 17 S CB -0.292 62.901 63.200 -0.012 0.000 0.823 17 S HN 0.463 nan 8.310 nan 0.000 0.469 18 A N 1.334 124.107 122.820 -0.079 0.000 1.930 18 A HA 0.052 4.372 4.320 0.001 0.000 0.217 18 A C 2.095 179.659 177.584 -0.033 0.000 1.175 18 A CA 0.903 52.909 52.037 -0.053 0.000 0.627 18 A CB -0.628 18.395 19.000 0.039 0.000 0.815 18 A HN 0.426 nan 8.150 nan 0.000 0.443 19 L N -0.661 120.547 121.223 -0.026 0.000 1.970 19 L HA -0.205 4.135 4.340 0.001 0.000 0.212 19 L C 2.869 179.788 176.870 0.082 0.000 1.071 19 L CA 2.066 56.923 54.840 0.028 0.000 0.751 19 L CB -1.019 41.042 42.059 0.003 0.000 0.889 19 L HN 0.371 nan 8.230 nan 0.000 0.432 20 T N 0.115 114.682 114.554 0.021 0.000 2.699 20 T HA -0.180 4.170 4.350 0.001 0.000 0.268 20 T C 1.847 176.291 174.700 -0.426 0.000 1.036 20 T CA 1.265 63.243 62.100 -0.204 0.000 1.147 20 T CB -0.114 68.553 68.868 -0.334 0.000 0.862 20 T HN 0.099 nan 8.240 nan 0.000 0.446 21 I N 0.990 121.351 120.570 -0.349 0.000 2.439 21 I HA -0.026 4.144 4.170 0.001 0.000 0.251 21 I C 2.586 178.530 176.117 -0.289 0.000 1.139 21 I CA 0.932 62.020 61.300 -0.352 0.000 1.438 21 I CB -1.223 36.590 38.000 -0.312 0.000 1.085 21 I HN 0.210 nan 8.210 nan 0.000 0.427 22 Q N 0.302 119.983 119.800 -0.199 0.000 2.084 22 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 22 Q C 2.290 178.207 176.000 -0.139 0.000 0.978 22 Q CA 1.322 57.041 55.803 -0.139 0.000 0.844 22 Q CB -0.514 28.187 28.738 -0.061 0.000 0.898 22 Q HN 0.376 nan 8.270 nan 0.000 0.426 23 L N 0.887 122.000 121.223 -0.183 0.000 1.943 23 L HA -0.206 4.134 4.340 0.001 0.000 0.215 23 L C 2.131 178.875 176.870 -0.210 0.000 1.074 23 L CA 1.672 56.365 54.840 -0.246 0.000 0.759 23 L CB -0.896 40.840 42.059 -0.538 0.000 0.888 23 L HN 0.147 nan 8.230 nan 0.000 0.433 24 I N -0.806 119.603 120.570 -0.267 0.000 2.264 24 I HA -0.284 3.887 4.170 0.001 0.000 0.248 24 I C 1.960 178.037 176.117 -0.067 0.000 1.111 24 I CA 1.669 62.867 61.300 -0.169 0.000 1.382 24 I CB -1.301 36.579 38.000 -0.200 0.000 1.060 24 I HN 0.580 nan 8.210 nan 0.000 0.418 25 Q N -1.140 118.622 119.800 -0.062 0.000 2.126 25 Q HA 0.179 4.519 4.340 0.001 0.000 0.233 25 Q C 0.066 176.123 176.000 0.094 0.000 0.788 25 Q CA -0.022 55.811 55.803 0.050 0.000 0.968 25 Q CB 0.681 29.508 28.738 0.147 0.000 1.163 25 Q HN 0.435 nan 8.270 nan 0.000 0.471 26 N N 1.563 120.261 118.700 -0.003 0.000 2.758 26 N HA -0.169 4.572 4.740 0.001 0.000 0.248 26 N C -1.280 174.296 175.510 0.110 0.000 1.076 26 N CA 0.539 53.605 53.050 0.027 0.000 0.696 26 N CB -0.609 37.901 38.487 0.038 0.000 0.979 26 N HN 0.545 nan 8.380 nan 0.000 0.550 27 H N -1.523 117.561 119.070 0.022 0.000 3.038 27 H HA 0.281 4.837 4.556 0.001 0.000 0.362 27 H C -1.360 174.026 175.328 0.096 0.000 1.167 27 H CA -0.819 55.261 56.048 0.054 0.000 1.197 27 H CB 0.413 30.192 29.762 0.027 0.000 1.840 27 H HN 0.021 nan 8.280 nan 0.000 0.540 28 F N 2.918 122.829 119.950 -0.064 0.000 2.429 28 F HA 0.390 4.917 4.527 0.001 0.000 0.348 28 F C -0.758 175.027 175.800 -0.025 0.000 1.109 28 F CA -0.433 57.509 58.000 -0.096 0.000 1.232 28 F CB 1.028 40.005 39.000 -0.038 0.000 1.157 28 F HN 0.354 nan 8.300 nan 0.000 0.564 29 V N 7.437 126.849 119.914 -0.836 0.000 2.333 29 V HA 0.112 4.232 4.120 0.001 0.000 0.274 29 V C 0.527 175.980 176.094 -1.068 0.000 1.028 29 V CA -0.225 61.662 62.300 -0.688 0.000 0.851 29 V CB 1.073 32.684 31.823 -0.354 0.000 1.000 29 V HN 0.832 nan 8.190 nan 0.000 0.456 30 D N 2.784 122.777 120.400 -0.678 0.000 2.162 30 D HA -0.041 4.599 4.640 0.001 0.000 0.205 30 D C 1.065 177.261 176.300 -0.173 0.000 0.964 30 D CA 0.526 54.276 54.000 -0.417 0.000 0.847 30 D CB 0.440 41.138 40.800 -0.170 0.000 0.988 30 D HN 0.650 nan 8.370 nan 0.000 0.480 31 E N 0.618 120.748 120.200 -0.116 0.000 2.480 31 E HA -0.157 4.193 4.350 0.001 0.000 0.258 31 E C -0.711 175.923 176.600 0.058 0.000 0.984 31 E CA -0.089 56.306 56.400 -0.009 0.000 0.930 31 E CB 0.288 29.985 29.700 -0.005 0.000 0.936 31 E HN 0.012 nan 8.360 nan 0.000 0.466 32 Y N 5.293 125.571 120.300 -0.037 0.000 2.650 32 Y HA 0.199 4.750 4.550 0.001 0.000 0.343 32 Y C -1.003 174.896 175.900 -0.002 0.000 1.078 32 Y CA -1.397 56.693 58.100 -0.016 0.000 1.356 32 Y CB 0.041 38.502 38.460 0.003 0.000 1.204 32 Y HN 0.359 nan 8.280 nan 0.000 0.508 33 D N 8.171 128.771 120.400 0.334 0.000 2.454 33 D HA 0.377 5.017 4.640 0.001 0.000 0.247 33 D C -2.523 173.908 176.300 0.219 0.000 1.129 33 D CA -1.996 52.124 54.000 0.201 0.000 0.877 33 D CB 1.286 42.148 40.800 0.104 0.000 1.082 33 D HN 0.246 nan 8.370 nan 0.000 0.537 34 P HA 0.093 nan 4.420 nan 0.000 0.275 34 P C -0.543 176.859 177.300 0.170 0.000 1.255 34 P CA -0.050 63.188 63.100 0.229 0.000 0.843 34 P CB 0.393 32.192 31.700 0.165 0.000 0.948 35 T N -0.135 114.527 114.554 0.180 0.000 2.956 35 T HA 0.334 4.684 4.350 0.001 0.000 0.312 35 T C 0.791 175.589 174.700 0.164 0.000 1.151 35 T CA -0.463 61.723 62.100 0.144 0.000 1.024 35 T CB 1.113 70.057 68.868 0.126 0.000 1.140 35 T HN 0.103 nan 8.240 nan 0.000 0.473 36 I N 0.613 121.233 120.570 0.083 0.000 2.685 36 I HA 0.396 4.566 4.170 0.001 0.000 0.251 36 I C 0.671 176.777 176.117 -0.019 0.000 1.102 36 I CA 0.572 61.869 61.300 -0.006 0.000 1.442 36 I CB -0.549 37.370 38.000 -0.135 0.000 1.194 36 I HN 0.691 nan 8.210 nan 0.000 0.448 37 E N 0.133 120.321 120.200 -0.020 0.000 2.649 37 E HA 0.302 4.652 4.350 0.001 0.000 0.308 37 E C -1.969 174.607 176.600 -0.039 0.000 1.017 37 E CA -0.265 56.117 56.400 -0.029 0.000 0.848 37 E CB 1.633 31.309 29.700 -0.040 0.000 1.240 37 E HN 0.014 nan 8.360 nan 0.000 0.421 38 D N 1.324 121.703 120.400 -0.036 0.000 2.857 38 D HA 0.430 5.071 4.640 0.001 0.000 0.227 38 D C -1.103 175.081 176.300 -0.194 0.000 1.192 38 D CA -0.479 53.444 54.000 -0.128 0.000 0.857 38 D CB 2.248 42.986 40.800 -0.103 0.000 1.645 38 D HN 0.183 nan 8.370 nan 0.000 0.482 39 S N 0.798 116.284 115.700 -0.358 0.000 2.593 39 S HA 0.711 5.181 4.470 0.001 0.000 0.297 39 S C -1.045 173.180 174.600 -0.625 0.000 1.112 39 S CA -0.529 57.500 58.200 -0.285 0.000 1.043 39 S CB 0.817 63.927 63.200 -0.150 0.000 1.054 39 S HN 0.276 nan 8.310 nan 0.000 0.516 40 Y N 0.312 120.589 120.300 -0.039 0.000 2.562 40 Y HA 0.592 5.143 4.550 0.001 0.000 0.345 40 Y C 0.052 175.922 175.900 -0.050 0.000 1.045 40 Y CA -1.029 57.041 58.100 -0.049 0.000 1.028 40 Y CB 1.706 40.123 38.460 -0.072 0.000 1.297 40 Y HN 0.442 nan 8.280 nan 0.000 0.463 41 R N 1.623 122.194 120.500 0.119 0.000 2.621 41 R HA 0.643 4.983 4.340 0.001 0.000 0.292 41 R C -1.507 174.813 176.300 0.033 0.000 0.969 41 R CA -1.100 55.030 56.100 0.050 0.000 0.887 41 R CB 2.332 32.643 30.300 0.019 0.000 1.180 41 R HN 0.598 nan 8.270 nan 0.000 0.450 42 K N 1.847 122.252 120.400 0.008 0.000 2.565 42 K HA 0.139 4.459 4.320 0.001 0.000 0.251 42 K C -1.690 174.906 176.600 -0.007 0.000 0.956 42 K CA -0.544 55.737 56.287 -0.010 0.000 0.809 42 K CB 2.191 34.662 32.500 -0.049 0.000 1.267 42 K HN 0.534 nan 8.250 nan 0.000 0.438 43 Q N 3.708 123.504 119.800 -0.006 0.000 2.290 43 Q HA 0.510 4.851 4.340 0.001 0.000 0.259 43 Q C -1.087 174.903 176.000 -0.018 0.000 0.941 43 Q CA -0.705 55.093 55.803 -0.008 0.000 0.912 43 Q CB 1.423 30.158 28.738 -0.006 0.000 1.244 43 Q HN 0.491 nan 8.270 nan 0.000 0.441 44 V N 0.561 120.452 119.914 -0.039 0.000 3.087 44 V HA 0.651 4.771 4.120 0.001 0.000 0.306 44 V C -0.922 175.111 176.094 -0.102 0.000 1.187 44 V CA -0.987 61.267 62.300 -0.075 0.000 0.999 44 V CB 1.832 33.569 31.823 -0.144 0.000 1.049 44 V HN 0.451 nan 8.190 nan 0.000 0.431 45 V N 3.551 123.401 119.914 -0.107 0.000 2.439 45 V HA 0.606 4.727 4.120 0.001 0.000 0.282 45 V C -0.173 175.810 176.094 -0.186 0.000 1.039 45 V CA -0.251 61.987 62.300 -0.103 0.000 0.913 45 V CB 1.234 33.025 31.823 -0.053 0.000 0.983 45 V HN 0.770 nan 8.190 nan 0.000 0.460 46 I N 3.573 124.033 120.570 -0.183 0.000 2.468 46 I HA 0.434 4.604 4.170 0.001 0.000 0.285 46 I C -0.516 175.533 176.117 -0.113 0.000 1.039 46 I CA -0.490 60.664 61.300 -0.242 0.000 1.074 46 I CB 1.780 39.547 38.000 -0.387 0.000 1.228 46 I HN 0.591 nan 8.210 nan 0.000 0.436 47 D N 4.810 125.170 120.400 -0.066 0.000 2.723 47 D HA -0.172 4.468 4.640 0.001 0.000 0.236 47 D C 1.056 177.342 176.300 -0.023 0.000 1.138 47 D CA 1.670 55.652 54.000 -0.030 0.000 0.676 47 D CB -1.184 39.602 40.800 -0.023 0.000 1.069 47 D HN 1.149 nan 8.370 nan 0.000 0.430 48 G N 0.428 109.212 108.800 -0.026 0.000 2.249 48 G HA2 -0.330 3.631 3.960 0.001 0.000 0.273 48 G HA3 -0.330 3.631 3.960 0.001 0.000 0.273 48 G C 0.009 174.902 174.900 -0.012 0.000 1.036 48 G CA 0.825 45.915 45.100 -0.016 0.000 0.824 48 G HN 0.724 nan 8.290 nan 0.000 0.504 49 E N 0.438 120.627 120.200 -0.018 0.000 2.224 49 E HA 0.518 4.868 4.350 0.001 0.000 0.265 49 E C -0.039 176.560 176.600 -0.002 0.000 0.878 49 E CA -0.587 55.815 56.400 0.004 0.000 0.759 49 E CB 0.987 30.707 29.700 0.033 0.000 1.164 49 E HN 0.100 nan 8.360 nan 0.000 0.414 50 T N 3.379 117.936 114.554 0.004 0.000 2.752 50 T HA 0.238 4.588 4.350 0.001 0.000 0.295 50 T C -0.218 174.496 174.700 0.025 0.000 0.923 50 T CA -0.375 61.725 62.100 -0.001 0.000 1.112 50 T CB -0.160 68.705 68.868 -0.005 0.000 0.884 50 T HN 0.367 nan 8.240 nan 0.000 0.525 51 C N 4.529 123.847 119.300 0.029 0.000 2.456 51 C HA 0.561 5.022 4.460 0.001 0.000 0.325 51 C C 0.085 175.111 174.990 0.061 0.000 1.217 51 C CA -1.119 57.960 59.018 0.102 0.000 1.687 51 C CB 1.047 28.858 27.740 0.118 0.000 2.270 51 C HN 0.779 nan 8.230 nan 0.000 0.499 52 L N 4.260 125.525 121.223 0.070 0.000 2.277 52 L HA 0.472 4.812 4.340 0.001 0.000 0.284 52 L C -1.101 175.819 176.870 0.083 0.000 1.028 52 L CA -0.293 54.571 54.840 0.040 0.000 0.835 52 L CB 0.752 42.812 42.059 0.002 0.000 1.215 52 L HN 0.580 nan 8.230 nan 0.000 0.425 53 L N 5.044 126.306 121.223 0.064 0.000 2.283 53 L HA 0.247 4.587 4.340 0.001 0.000 0.287 53 L C 0.079 176.976 176.870 0.044 0.000 1.073 53 L CA 0.181 55.063 54.840 0.070 0.000 0.822 53 L CB 0.562 42.626 42.059 0.008 0.000 1.186 53 L HN 0.461 nan 8.230 nan 0.000 0.436 54 D N 4.641 125.075 120.400 0.057 0.000 2.467 54 D HA 0.300 4.941 4.640 0.001 0.000 0.220 54 D C -0.352 175.976 176.300 0.048 0.000 1.103 54 D CA -0.201 53.824 54.000 0.041 0.000 0.886 54 D CB 0.249 41.062 40.800 0.023 0.000 1.025 54 D HN 0.295 nan 8.370 nan 0.000 0.514 55 I N 3.504 124.113 120.570 0.064 0.000 2.331 55 I HA 0.199 4.369 4.170 0.001 0.000 0.292 55 I C -0.227 175.960 176.117 0.117 0.000 0.998 55 I CA -1.094 60.255 61.300 0.082 0.000 1.267 55 I CB 1.490 39.525 38.000 0.058 0.000 1.386 55 I HN 0.236 nan 8.210 nan 0.000 0.476 56 L N 6.972 128.232 121.223 0.061 0.000 2.265 56 L HA 0.416 4.757 4.340 0.001 0.000 0.289 56 L C -0.492 176.393 176.870 0.026 0.000 1.033 56 L CA -0.064 54.795 54.840 0.033 0.000 0.814 56 L CB 0.942 42.983 42.059 -0.030 0.000 1.203 56 L HN 0.423 nan 8.230 nan 0.000 0.423 57 D N 3.254 123.715 120.400 0.101 0.000 2.316 57 D HA 0.335 4.976 4.640 0.001 0.000 0.245 57 D C -0.244 176.051 176.300 -0.008 0.000 1.171 57 D CA 0.052 54.106 54.000 0.091 0.000 0.856 57 D CB 1.010 41.963 40.800 0.255 0.000 1.090 57 D HN 0.713 nan 8.370 nan 0.000 0.476 58 T N 0.293 114.801 114.554 -0.077 0.000 2.948 58 T HA 0.755 5.106 4.350 0.001 0.000 0.285 58 T C 0.027 174.746 174.700 0.032 0.000 1.019 58 T CA -1.045 60.981 62.100 -0.122 0.000 1.013 58 T CB 1.454 70.096 68.868 -0.377 0.000 1.117 58 T HN 0.340 nan 8.240 nan 0.000 0.533 59 A N 0.144 123.037 122.820 0.121 0.000 2.320 59 A HA 0.623 4.943 4.320 0.001 0.000 0.287 59 A C 1.265 179.003 177.584 0.256 0.000 1.181 59 A CA -0.285 51.895 52.037 0.238 0.000 0.831 59 A CB -0.110 19.143 19.000 0.423 0.000 1.102 59 A HN 1.177 nan 8.150 nan 0.000 0.513 60 G N 1.423 110.353 108.800 0.217 0.000 2.887 60 G HA2 0.141 4.101 3.960 0.001 0.000 0.211 60 G HA3 0.141 4.101 3.960 0.001 0.000 0.211 60 G C 0.684 175.716 174.900 0.219 0.000 1.152 60 G CA 0.238 45.483 45.100 0.242 0.000 0.769 60 G HN 0.930 nan 8.290 nan 0.000 0.541 61 Q N 1.292 121.193 119.800 0.167 0.000 2.395 61 Q HA 0.063 4.404 4.340 0.001 0.000 0.271 61 Q C 1.351 177.367 176.000 0.027 0.000 1.026 61 Q CA 0.278 56.134 55.803 0.088 0.000 0.900 61 Q CB 0.692 29.451 28.738 0.035 0.000 1.266 61 Q HN 0.338 nan 8.270 nan 0.000 0.430 62 E N 1.509 121.711 120.200 0.003 0.000 2.315 62 E HA -0.278 4.072 4.350 0.001 0.000 0.215 62 E C -0.669 175.884 176.600 -0.078 0.000 1.069 62 E CA 2.031 58.415 56.400 -0.026 0.000 0.859 62 E CB -0.352 29.326 29.700 -0.036 0.000 0.743 62 E HN 0.801 nan 8.360 nan 0.000 0.469 63 E N -1.489 118.592 120.200 -0.198 0.000 2.277 63 E HA 0.525 4.876 4.350 0.001 0.000 0.266 63 E C -0.782 175.580 176.600 -0.396 0.000 0.901 63 E CA -1.130 55.074 56.400 -0.326 0.000 0.782 63 E CB 0.733 30.172 29.700 -0.434 0.000 1.228 63 E HN 0.053 nan 8.360 nan 0.000 0.424 64 Y N -1.600 118.750 120.300 0.084 0.000 4.916 64 Y HA -0.088 4.463 4.550 0.001 0.000 0.283 64 Y C -0.059 175.909 175.900 0.114 0.000 0.814 64 Y CA -0.313 57.852 58.100 0.109 0.000 1.657 64 Y CB -1.506 37.034 38.460 0.133 0.000 1.042 64 Y HN 0.484 nan 8.280 nan 0.000 0.539 65 S N 0.371 116.190 115.700 0.199 0.000 2.531 65 S HA 0.573 5.043 4.470 0.001 0.000 0.279 65 S C 0.948 175.598 174.600 0.083 0.000 1.305 65 S CA 1.307 59.564 58.200 0.094 0.000 1.058 65 S CB 0.969 64.184 63.200 0.024 0.000 0.899 65 S HN 1.169 nan 8.310 nan 0.000 0.493 66 A N 3.705 126.542 122.820 0.027 0.000 3.202 66 A HA -0.148 4.173 4.320 0.001 0.000 0.198 66 A C 1.369 178.937 177.584 -0.027 0.000 0.658 66 A CA 0.619 52.659 52.037 0.005 0.000 2.180 66 A CB -1.695 17.328 19.000 0.039 0.000 0.687 66 A HN 0.718 nan 8.150 nan 0.000 0.594 67 M N 0.143 119.758 119.600 0.024 0.000 2.236 67 M HA 0.198 4.678 4.480 0.001 0.000 0.266 67 M C 1.093 177.177 176.300 -0.360 0.000 1.070 67 M CA 1.647 56.947 55.300 -0.001 0.000 1.137 67 M CB -1.062 31.664 32.600 0.210 0.000 1.378 67 M HN 0.458 nan 8.290 nan 0.000 0.426 68 R N 2.392 122.748 120.500 -0.241 0.000 2.630 68 R HA -0.029 4.312 4.340 0.001 0.000 0.286 68 R C -0.534 175.557 176.300 -0.349 0.000 1.391 68 R CA 0.597 56.419 56.100 -0.462 0.000 1.027 68 R CB -0.193 30.091 30.300 -0.026 0.000 1.099 68 R HN 0.484 nan 8.270 nan 0.000 0.525 69 D N 0.590 120.707 120.400 -0.470 0.000 1.730 69 D HA -0.175 4.465 4.640 0.001 0.000 0.835 69 D C 0.743 176.922 176.300 -0.202 0.000 0.331 69 D CA -0.030 53.822 54.000 -0.248 0.000 1.259 69 D CB -0.312 40.404 40.800 -0.139 0.000 1.581 69 D HN 0.471 nan 8.370 nan 0.000 0.348 70 Q N 0.222 119.909 119.800 -0.189 0.000 2.402 70 Q HA -0.021 4.320 4.340 0.001 0.000 0.206 70 Q C 1.902 177.914 176.000 0.020 0.000 0.919 70 Q CA 0.594 56.361 55.803 -0.060 0.000 0.923 70 Q CB 0.271 29.005 28.738 -0.007 0.000 1.048 70 Q HN 0.471 nan 8.270 nan 0.000 0.515 71 Y N -2.341 118.022 120.300 0.105 0.000 2.475 71 Y HA 0.163 4.713 4.550 0.001 0.000 0.289 71 Y C 1.607 177.639 175.900 0.220 0.000 1.121 71 Y CA 0.351 58.531 58.100 0.132 0.000 1.257 71 Y CB -0.445 38.095 38.460 0.133 0.000 1.026 71 Y HN -0.010 nan 8.280 nan 0.000 0.555 72 M N 0.436 120.085 119.600 0.081 0.000 2.319 72 M HA -0.052 4.429 4.480 0.001 0.000 0.265 72 M C 2.016 178.456 176.300 0.234 0.000 1.068 72 M CA 1.473 56.923 55.300 0.250 0.000 1.118 72 M CB -0.274 32.286 32.600 -0.067 0.000 1.395 72 M HN 0.209 nan 8.290 nan 0.000 0.435 73 R N -0.443 120.125 120.500 0.113 0.000 2.075 73 R HA -0.054 4.287 4.340 0.001 0.000 0.232 73 R C 2.152 178.533 176.300 0.136 0.000 1.126 73 R CA 1.580 57.740 56.100 0.099 0.000 0.963 73 R CB -0.592 29.738 30.300 0.049 0.000 0.858 73 R HN 0.279 nan 8.270 nan 0.000 0.435 74 T N 0.235 114.878 114.554 0.149 0.000 2.896 74 T HA 0.032 4.382 4.350 0.001 0.000 0.263 74 T C 1.004 175.764 174.700 0.100 0.000 1.050 74 T CA 0.856 63.027 62.100 0.119 0.000 1.140 74 T CB -0.159 68.781 68.868 0.119 0.000 0.877 74 T HN 0.394 nan 8.240 nan 0.000 0.457 75 G N 0.750 109.629 108.800 0.131 0.000 2.414 75 G HA2 0.108 4.069 3.960 0.001 0.000 0.236 75 G HA3 0.108 4.069 3.960 0.001 0.000 0.236 75 G C 0.292 175.117 174.900 -0.125 0.000 1.293 75 G CA -0.266 44.758 45.100 -0.128 0.000 0.869 75 G HN 0.419 nan 8.290 nan 0.000 0.556 76 E N 0.550 120.637 120.200 -0.189 0.000 2.364 76 E HA 0.230 4.580 4.350 0.001 0.000 0.196 76 E C 1.133 177.658 176.600 -0.125 0.000 0.990 76 E CA 0.447 56.810 56.400 -0.063 0.000 0.886 76 E CB 0.715 30.434 29.700 0.032 0.000 0.866 76 E HN 0.592 nan 8.360 nan 0.000 0.493 77 G N 0.394 108.967 108.800 -0.378 0.000 2.732 77 G HA2 0.472 4.432 3.960 0.001 0.000 0.296 77 G HA3 0.472 4.432 3.960 0.001 0.000 0.296 77 G C -1.590 172.932 174.900 -0.631 0.000 1.448 77 G CA -0.804 44.122 45.100 -0.290 0.000 0.911 77 G HN -0.062 nan 8.290 nan 0.000 0.528 78 F N 0.870 120.820 119.950 -0.000 0.000 2.444 78 F HA 0.490 5.018 4.527 0.001 0.000 0.342 78 F C 0.517 176.285 175.800 -0.053 0.000 1.121 78 F CA -0.969 57.028 58.000 -0.004 0.000 0.997 78 F CB 2.145 41.154 39.000 0.014 0.000 1.130 78 F HN 0.079 nan 8.300 nan 0.000 0.454 79 L N 3.867 125.096 121.223 0.011 0.000 2.295 79 L HA 0.225 4.566 4.340 0.001 0.000 0.288 79 L C -0.707 176.124 176.870 -0.066 0.000 1.079 79 L CA -0.335 54.442 54.840 -0.105 0.000 0.830 79 L CB 0.298 42.190 42.059 -0.278 0.000 1.200 79 L HN 0.731 nan 8.230 nan 0.000 0.438 80 C N 4.802 124.081 119.300 -0.035 0.000 2.383 80 C HA 0.309 4.769 4.460 0.001 0.000 0.350 80 C C 0.753 175.683 174.990 -0.100 0.000 1.173 80 C CA -0.814 58.175 59.018 -0.048 0.000 1.645 80 C CB -0.526 27.246 27.740 0.053 0.000 2.221 80 C HN 0.438 nan 8.230 nan 0.000 0.528 81 V N 4.481 124.290 119.914 -0.176 0.000 2.834 81 V HA 0.832 4.953 4.120 0.001 0.000 0.313 81 V C -0.140 175.900 176.094 -0.090 0.000 1.060 81 V CA -0.467 61.694 62.300 -0.231 0.000 0.989 81 V CB 1.427 33.095 31.823 -0.257 0.000 1.041 81 V HN 0.777 nan 8.190 nan 0.000 0.459 82 F N -0.443 119.413 119.950 -0.157 0.000 2.877 82 F HA 0.929 5.456 4.527 0.001 0.000 0.319 82 F C -0.716 175.011 175.800 -0.122 0.000 1.174 82 F CA -1.259 56.668 58.000 -0.122 0.000 0.903 82 F CB 1.140 40.053 39.000 -0.145 0.000 1.357 82 F HN 0.705 nan 8.300 nan 0.000 0.472 83 A N 1.083 124.101 122.820 0.329 0.000 2.371 83 A HA 0.658 4.979 4.320 0.001 0.000 0.311 83 A C 0.270 178.042 177.584 0.314 0.000 1.068 83 A CA -0.349 51.764 52.037 0.128 0.000 0.744 83 A CB 0.808 19.844 19.000 0.061 0.000 1.239 83 A HN 1.359 nan 8.150 nan 0.000 0.435 84 I N 0.590 121.256 120.570 0.160 0.000 2.850 84 I HA -0.104 4.066 4.170 0.001 0.000 0.266 84 I C 0.937 177.154 176.117 0.166 0.000 1.257 84 I CA 1.705 63.137 61.300 0.220 0.000 1.465 84 I CB -0.774 37.315 38.000 0.148 0.000 1.091 84 I HN 0.542 nan 8.210 nan 0.000 0.467 85 N N 0.455 119.230 118.700 0.126 0.000 2.214 85 N HA 0.075 4.816 4.740 0.001 0.000 0.214 85 N C -0.269 175.306 175.510 0.109 0.000 1.132 85 N CA -0.130 52.980 53.050 0.099 0.000 0.856 85 N CB -0.403 38.123 38.487 0.065 0.000 1.020 85 N HN 0.487 nan 8.380 nan 0.000 0.509 86 N N -0.112 118.677 118.700 0.148 0.000 2.480 86 N HA 0.199 4.939 4.740 0.001 0.000 0.289 86 N C -0.346 175.257 175.510 0.154 0.000 1.073 86 N CA -0.160 52.972 53.050 0.137 0.000 0.885 86 N CB 1.775 40.341 38.487 0.132 0.000 1.421 86 N HN -0.093 nan 8.380 nan 0.000 0.503 87 T N 2.316 116.943 114.554 0.123 0.000 2.942 87 T HA 0.017 4.367 4.350 0.001 0.000 0.265 87 T C 1.549 176.318 174.700 0.116 0.000 1.062 87 T CA 0.811 62.983 62.100 0.120 0.000 1.139 87 T CB 0.365 69.270 68.868 0.061 0.000 0.883 87 T HN 0.465 nan 8.240 nan 0.000 0.468 88 K N 1.361 121.824 120.400 0.104 0.000 2.155 88 K HA -0.079 4.242 4.320 0.001 0.000 0.203 88 K C 2.662 179.349 176.600 0.146 0.000 1.052 88 K CA 1.248 57.598 56.287 0.105 0.000 0.948 88 K CB -0.080 32.474 32.500 0.089 0.000 0.728 88 K HN 0.421 nan 8.250 nan 0.000 0.448 89 S N 0.428 116.225 115.700 0.162 0.000 2.368 89 S HA -0.184 4.286 4.470 0.001 0.000 0.225 89 S C 1.892 176.603 174.600 0.184 0.000 1.030 89 S CA 0.806 59.126 58.200 0.200 0.000 0.999 89 S CB -0.663 62.670 63.200 0.221 0.000 0.844 89 S HN 0.284 nan 8.310 nan 0.000 0.459 90 F N 3.014 122.890 119.950 -0.123 0.000 2.065 90 F HA -0.063 4.465 4.527 0.001 0.000 0.298 90 F C 2.390 178.083 175.800 -0.178 0.000 1.112 90 F CA 1.808 59.537 58.000 -0.452 0.000 1.212 90 F CB -0.905 37.793 39.000 -0.503 0.000 0.975 90 F HN 0.332 nan 8.300 nan 0.000 0.476 91 E N -0.685 119.652 120.200 0.228 0.000 2.204 91 E HA -0.207 4.144 4.350 0.001 0.000 0.194 91 E C 1.484 178.203 176.600 0.198 0.000 0.989 91 E CA 1.460 57.942 56.400 0.136 0.000 0.824 91 E CB -0.286 29.446 29.700 0.053 0.000 0.756 91 E HN 0.508 nan 8.360 nan 0.000 0.477 92 D N 0.313 120.853 120.400 0.232 0.000 2.347 92 D HA 0.021 4.662 4.640 0.001 0.000 0.213 92 D C 1.577 178.095 176.300 0.363 0.000 0.985 92 D CA 0.180 54.333 54.000 0.254 0.000 0.879 92 D CB 0.147 41.068 40.800 0.202 0.000 0.919 92 D HN 0.078 nan 8.370 nan 0.000 0.526 93 I N 0.724 121.528 120.570 0.391 0.000 2.335 93 I HA -0.309 3.861 4.170 0.001 0.000 0.251 93 I C 2.297 178.632 176.117 0.363 0.000 1.129 93 I CA 1.158 62.703 61.300 0.408 0.000 1.402 93 I CB -0.147 38.072 38.000 0.366 0.000 1.069 93 I HN 0.324 nan 8.210 nan 0.000 0.424 94 H N 0.772 120.018 119.070 0.293 0.000 2.421 94 H HA -0.170 4.386 4.556 0.001 0.000 0.298 94 H C 1.972 177.390 175.328 0.150 0.000 1.087 94 H CA 1.272 57.476 56.048 0.261 0.000 1.330 94 H CB 0.310 30.188 29.762 0.193 0.000 1.388 94 H HN 0.391 nan 8.280 nan 0.000 0.526 95 Q N 0.289 120.089 119.800 0.001 0.000 1.990 95 Q HA -0.167 4.173 4.340 0.001 0.000 0.200 95 Q C 2.271 178.183 176.000 -0.148 0.000 0.980 95 Q CA 1.232 56.967 55.803 -0.113 0.000 0.832 95 Q CB -1.064 27.631 28.738 -0.070 0.000 0.897 95 Q HN 0.569 nan 8.270 nan 0.000 0.427 96 Y N 1.220 121.481 120.300 -0.065 0.000 2.139 96 Y HA -0.263 4.287 4.550 0.001 0.000 0.282 96 Y C 2.730 178.525 175.900 -0.175 0.000 1.179 96 Y CA 1.996 60.054 58.100 -0.070 0.000 1.161 96 Y CB -0.307 38.159 38.460 0.010 0.000 0.970 96 Y HN 0.141 nan 8.280 nan 0.000 0.511 97 R N 0.195 120.659 120.500 -0.059 0.000 2.092 97 R HA -0.181 4.159 4.340 0.001 0.000 0.231 97 R C 1.964 178.094 176.300 -0.284 0.000 1.119 97 R CA 1.681 57.642 56.100 -0.232 0.000 0.970 97 R CB -0.111 29.977 30.300 -0.353 0.000 0.864 97 R HN 0.214 nan 8.270 nan 0.000 0.440 98 E N 0.552 120.547 120.200 -0.342 0.000 2.072 98 E HA -0.139 4.211 4.350 0.001 0.000 0.190 98 E C 2.000 178.484 176.600 -0.192 0.000 0.982 98 E CA 1.321 57.553 56.400 -0.280 0.000 0.803 98 E CB 0.064 29.563 29.700 -0.334 0.000 0.755 98 E HN 0.363 nan 8.360 nan 0.000 0.453 99 Q N -0.117 119.571 119.800 -0.187 0.000 2.077 99 Q HA -0.201 4.139 4.340 0.001 0.000 0.206 99 Q C 2.270 178.162 176.000 -0.179 0.000 0.989 99 Q CA 1.653 57.359 55.803 -0.161 0.000 0.853 99 Q CB -0.258 28.383 28.738 -0.163 0.000 0.907 99 Q HN 0.367 nan 8.270 nan 0.000 0.418 100 I N 0.722 121.151 120.570 -0.235 0.000 2.127 100 I HA -0.338 3.832 4.170 0.001 0.000 0.241 100 I C 2.127 178.108 176.117 -0.226 0.000 1.075 100 I CA 1.493 62.596 61.300 -0.329 0.000 1.334 100 I CB -0.247 37.409 38.000 -0.573 0.000 1.040 100 I HN 0.135 nan 8.210 nan 0.000 0.405 101 K N 0.174 120.461 120.400 -0.188 0.000 2.152 101 K HA -0.200 4.120 4.320 0.001 0.000 0.206 101 K C 2.253 178.804 176.600 -0.082 0.000 1.048 101 K CA 1.156 57.371 56.287 -0.119 0.000 0.933 101 K CB -0.240 32.196 32.500 -0.107 0.000 0.721 101 K HN 0.228 nan 8.250 nan 0.000 0.447 102 R N 1.205 121.650 120.500 -0.092 0.000 2.115 102 R HA -0.082 4.258 4.340 0.001 0.000 0.226 102 R C 1.885 178.150 176.300 -0.058 0.000 1.100 102 R CA 1.317 57.377 56.100 -0.066 0.000 0.980 102 R CB 0.037 30.296 30.300 -0.069 0.000 0.875 102 R HN 0.201 nan 8.270 nan 0.000 0.445 103 V N -2.256 117.612 119.914 -0.077 0.000 3.573 103 V HA 0.116 4.237 4.120 0.001 0.000 0.270 103 V C 1.141 177.219 176.094 -0.026 0.000 1.221 103 V CA 1.051 63.316 62.300 -0.058 0.000 1.163 103 V CB -0.116 31.658 31.823 -0.081 0.000 0.847 103 V HN 0.172 nan 8.190 nan 0.000 0.468 104 K N -1.437 118.948 120.400 -0.025 0.000 2.538 104 K HA 0.191 4.511 4.320 0.001 0.000 0.215 104 K C 0.481 177.088 176.600 0.011 0.000 1.345 104 K CA 0.540 56.832 56.287 0.008 0.000 0.985 104 K CB 0.747 33.259 32.500 0.020 0.000 1.116 104 K HN 0.334 nan 8.250 nan 0.000 0.582 105 D N 0.019 120.415 120.400 -0.006 0.000 3.927 105 D HA -0.174 4.466 4.640 0.001 0.000 0.204 105 D C -0.391 175.911 176.300 0.004 0.000 1.093 105 D CA 1.734 55.734 54.000 -0.000 0.000 2.340 105 D CB -1.250 39.557 40.800 0.012 0.000 1.185 105 D HN 0.091 nan 8.370 nan 0.000 0.443 106 S N 1.862 117.577 115.700 0.025 0.000 3.305 106 S HA -0.144 4.326 4.470 0.001 0.000 0.397 106 S C 0.911 175.526 174.600 0.025 0.000 1.171 106 S CA 0.862 59.089 58.200 0.044 0.000 0.935 106 S CB 0.463 63.710 63.200 0.079 0.000 0.642 106 S HN 0.246 nan 8.310 nan 0.000 0.479 107 D N 1.117 121.540 120.400 0.039 0.000 2.240 107 D HA -0.039 4.601 4.640 0.001 0.000 0.206 107 D C 0.218 176.543 176.300 0.042 0.000 0.963 107 D CA 0.646 54.663 54.000 0.028 0.000 0.863 107 D CB 0.050 40.869 40.800 0.031 0.000 0.973 107 D HN 0.716 nan 8.370 nan 0.000 0.501 108 D N 1.153 121.609 120.400 0.094 0.000 2.339 108 D HA 0.148 4.788 4.640 0.001 0.000 0.241 108 D C -0.105 176.236 176.300 0.068 0.000 1.183 108 D CA -0.526 53.553 54.000 0.131 0.000 0.859 108 D CB 1.866 42.801 40.800 0.226 0.000 1.067 108 D HN -0.175 nan 8.370 nan 0.000 0.484 109 V N 1.988 121.878 119.914 -0.040 0.000 2.567 109 V HA 0.372 4.493 4.120 0.001 0.000 0.298 109 V C -2.877 173.161 176.094 -0.092 0.000 1.047 109 V CA -2.122 60.091 62.300 -0.145 0.000 0.880 109 V CB 2.134 33.921 31.823 -0.060 0.000 1.009 109 V HN 0.278 nan 8.190 nan 0.000 0.429 110 P HA 0.164 nan 4.420 nan 0.000 0.256 110 P C -0.608 176.750 177.300 0.096 0.000 1.173 110 P CA 0.684 63.759 63.100 -0.043 0.000 0.768 110 P CB 0.150 31.807 31.700 -0.072 0.000 0.758 111 M N 3.079 122.726 119.600 0.079 0.000 2.644 111 M HA 0.561 5.042 4.480 0.001 0.000 0.273 111 M C -1.915 174.427 176.300 0.069 0.000 1.253 111 M CA -0.929 54.437 55.300 0.111 0.000 0.852 111 M CB 2.391 35.035 32.600 0.073 0.000 1.708 111 M HN -0.040 nan 8.290 nan 0.000 0.471 112 V N 2.808 122.755 119.914 0.055 0.000 2.808 112 V HA 0.511 4.632 4.120 0.001 0.000 0.308 112 V C -1.611 174.504 176.094 0.035 0.000 1.099 112 V CA -0.802 61.515 62.300 0.028 0.000 0.920 112 V CB 2.175 33.973 31.823 -0.042 0.000 1.014 112 V HN 0.735 nan 8.190 nan 0.000 0.425 113 L N 6.504 127.791 121.223 0.106 0.000 2.262 113 L HA 0.683 5.023 4.340 0.001 0.000 0.288 113 L C -0.552 176.287 176.870 -0.051 0.000 1.035 113 L CA 0.127 55.071 54.840 0.174 0.000 0.820 113 L CB 1.339 43.656 42.059 0.429 0.000 1.204 113 L HN 0.439 nan 8.230 nan 0.000 0.424 114 V N 4.393 124.140 119.914 -0.278 0.000 2.398 114 V HA 0.661 4.781 4.120 0.001 0.000 0.286 114 V C 0.711 176.236 176.094 -0.948 0.000 1.026 114 V CA -0.444 61.500 62.300 -0.593 0.000 0.868 114 V CB 1.335 32.854 31.823 -0.506 0.000 0.982 114 V HN 0.879 nan 8.190 nan 0.000 0.443 115 G N 3.577 111.747 108.800 -1.051 0.000 2.655 115 G HA2 0.275 4.235 3.960 0.001 0.000 0.334 115 G HA3 0.275 4.235 3.960 0.001 0.000 0.334 115 G C -0.300 174.189 174.900 -0.684 0.000 1.099 115 G CA -0.418 43.981 45.100 -1.169 0.000 1.075 115 G HN 0.657 nan 8.290 nan 0.000 0.463 116 N N 1.710 120.031 118.700 -0.632 0.000 2.493 116 N HA 0.214 4.955 4.740 0.001 0.000 0.275 116 N C 0.378 175.753 175.510 -0.225 0.000 1.186 116 N CA -0.383 52.449 53.050 -0.363 0.000 0.978 116 N CB 0.650 38.952 38.487 -0.308 0.000 1.184 116 N HN 0.442 nan 8.380 nan 0.000 0.487 117 K N -0.110 120.185 120.400 -0.175 0.000 3.467 117 K HA -0.169 4.152 4.320 0.001 0.000 0.309 117 K C 1.137 177.675 176.600 -0.103 0.000 1.350 117 K CA 0.783 56.996 56.287 -0.123 0.000 0.934 117 K CB -2.403 30.053 32.500 -0.075 0.000 1.312 117 K HN 0.764 nan 8.250 nan 0.000 0.461 118 C N 0.614 119.844 119.300 -0.117 0.000 2.409 118 C HA -0.103 4.358 4.460 0.001 0.000 0.305 118 C C 1.764 176.709 174.990 -0.075 0.000 1.488 118 C CA 0.820 59.789 59.018 -0.082 0.000 1.765 118 C CB -0.909 26.778 27.740 -0.089 0.000 1.649 118 C HN 0.501 nan 8.230 nan 0.000 0.581 119 D N -0.237 120.105 120.400 -0.097 0.000 2.348 119 D HA 0.008 4.649 4.640 0.001 0.000 0.211 119 D C 0.453 176.714 176.300 -0.065 0.000 0.998 119 D CA -0.008 53.935 54.000 -0.095 0.000 0.873 119 D CB -0.191 40.522 40.800 -0.144 0.000 0.925 119 D HN 0.387 nan 8.370 nan 0.000 0.524 120 L N 1.779 122.972 121.223 -0.051 0.000 2.361 120 L HA 0.248 4.588 4.340 0.001 0.000 0.278 120 L C 0.366 177.230 176.870 -0.011 0.000 1.113 120 L CA -0.750 54.075 54.840 -0.025 0.000 0.849 120 L CB 0.731 42.783 42.059 -0.011 0.000 1.155 120 L HN 0.000 nan 8.230 nan 0.000 0.452 121 A N 4.743 127.559 122.820 -0.006 0.000 2.805 121 A HA 0.620 4.941 4.320 0.001 0.000 0.301 121 A C 0.565 178.156 177.584 0.012 0.000 1.557 121 A CA 0.490 52.529 52.037 0.002 0.000 1.254 121 A CB -0.628 18.372 19.000 -0.000 0.000 1.114 121 A HN 1.035 nan 8.150 nan 0.000 0.553 122 A N 3.153 125.985 122.820 0.020 0.000 2.089 122 A HA 0.288 4.609 4.320 0.001 0.000 0.232 122 A C -0.093 177.517 177.584 0.042 0.000 2.448 122 A CA -0.766 51.288 52.037 0.029 0.000 1.981 122 A CB -0.448 18.569 19.000 0.028 0.000 0.555 122 A HN 0.732 nan 8.150 nan 0.000 0.915 123 R N 0.384 120.914 120.500 0.049 0.000 2.357 123 R HA 0.537 4.877 4.340 0.001 0.000 0.296 123 R C 1.168 177.511 176.300 0.071 0.000 1.052 123 R CA 0.230 56.373 56.100 0.072 0.000 0.988 123 R CB 0.702 31.053 30.300 0.085 0.000 1.025 123 R HN 0.429 nan 8.270 nan 0.000 0.469 124 T N -1.969 112.637 114.554 0.087 0.000 3.069 124 T HA 0.157 4.507 4.350 0.001 0.000 0.252 124 T C 0.374 175.133 174.700 0.098 0.000 1.053 124 T CA -0.183 61.963 62.100 0.076 0.000 0.964 124 T CB 0.434 69.343 68.868 0.068 0.000 1.005 124 T HN 0.229 nan 8.240 nan 0.000 0.532 125 V N 2.287 122.290 119.914 0.148 0.000 2.483 125 V HA 0.476 4.596 4.120 0.001 0.000 0.297 125 V C -0.937 175.279 176.094 0.203 0.000 1.027 125 V CA -0.930 61.507 62.300 0.228 0.000 0.855 125 V CB 1.881 33.908 31.823 0.340 0.000 0.995 125 V HN 0.293 nan 8.190 nan 0.000 0.424 126 E N 2.580 122.884 120.200 0.173 0.000 2.197 126 E HA 0.365 4.715 4.350 0.001 0.000 0.281 126 E C 1.018 177.694 176.600 0.126 0.000 0.995 126 E CA -0.183 56.287 56.400 0.117 0.000 0.808 126 E CB 1.907 31.639 29.700 0.052 0.000 1.093 126 E HN 0.660 nan 8.360 nan 0.000 0.394 127 S N 3.836 119.601 115.700 0.109 0.000 2.368 127 S HA -0.276 4.195 4.470 0.001 0.000 0.226 127 S C 1.688 176.267 174.600 -0.035 0.000 1.044 127 S CA 1.497 59.747 58.200 0.082 0.000 1.062 127 S CB -0.180 63.084 63.200 0.108 0.000 0.931 127 S HN 0.512 nan 8.310 nan 0.000 0.440 128 R N 2.363 122.857 120.500 -0.009 0.000 2.113 128 R HA -0.246 4.094 4.340 0.001 0.000 0.244 128 R C 2.149 178.410 176.300 -0.065 0.000 1.142 128 R CA 2.019 58.095 56.100 -0.039 0.000 0.953 128 R CB -1.400 28.886 30.300 -0.024 0.000 0.860 128 R HN 0.787 nan 8.270 nan 0.000 0.438 129 Q N 0.445 120.225 119.800 -0.034 0.000 2.297 129 Q HA 0.188 4.528 4.340 0.001 0.000 0.204 129 Q C 2.027 178.046 176.000 0.031 0.000 0.962 129 Q CA 1.081 56.841 55.803 -0.073 0.000 0.879 129 Q CB -0.128 28.520 28.738 -0.151 0.000 0.947 129 Q HN 0.399 nan 8.270 nan 0.000 0.462 130 A N 1.616 124.481 122.820 0.076 0.000 1.874 130 A HA -0.176 4.144 4.320 0.001 0.000 0.214 130 A C 2.103 179.432 177.584 -0.425 0.000 1.189 130 A CA 1.217 53.207 52.037 -0.078 0.000 0.615 130 A CB -0.367 18.301 19.000 -0.554 0.000 0.830 130 A HN 0.361 nan 8.150 nan 0.000 0.443 131 Q N -0.039 119.483 119.800 -0.463 0.000 2.061 131 Q HA -0.212 4.129 4.340 0.001 0.000 0.204 131 Q C 1.582 177.495 176.000 -0.145 0.000 0.984 131 Q CA 1.717 57.353 55.803 -0.278 0.000 0.846 131 Q CB -0.280 28.365 28.738 -0.155 0.000 0.902 131 Q HN 0.589 nan 8.270 nan 0.000 0.421 132 D N 0.446 120.769 120.400 -0.128 0.000 2.133 132 D HA -0.178 4.463 4.640 0.001 0.000 0.195 132 D C 1.769 177.984 176.300 -0.141 0.000 0.997 132 D CA 0.866 54.798 54.000 -0.113 0.000 0.840 132 D CB -0.254 40.477 40.800 -0.115 0.000 0.947 132 D HN 0.107 nan 8.370 nan 0.000 0.452 133 L N 0.765 121.888 121.223 -0.167 0.000 2.027 133 L HA -0.026 4.314 4.340 0.001 0.000 0.206 133 L C 2.127 178.816 176.870 -0.301 0.000 1.074 133 L CA 1.846 56.516 54.840 -0.283 0.000 0.745 133 L CB -0.831 41.114 42.059 -0.191 0.000 0.898 133 L HN -0.002 nan 8.230 nan 0.000 0.433 134 A N -0.588 122.186 122.820 -0.077 0.000 1.978 134 A HA -0.226 4.095 4.320 0.001 0.000 0.220 134 A C 2.447 180.092 177.584 0.101 0.000 1.170 134 A CA 1.641 53.744 52.037 0.109 0.000 0.636 134 A CB -0.597 18.502 19.000 0.165 0.000 0.810 134 A HN 0.473 nan 8.150 nan 0.000 0.448 135 R N 0.173 120.678 120.500 0.008 0.000 2.075 135 R HA -0.127 4.214 4.340 0.001 0.000 0.230 135 R C 2.522 178.844 176.300 0.035 0.000 1.140 135 R CA 1.951 58.062 56.100 0.019 0.000 0.928 135 R CB -0.637 29.654 30.300 -0.014 0.000 0.834 135 R HN 0.689 nan 8.270 nan 0.000 0.429 136 S N -0.116 115.567 115.700 -0.029 0.000 2.469 136 S HA -0.121 4.350 4.470 0.001 0.000 0.238 136 S C 1.643 176.346 174.600 0.172 0.000 0.998 136 S CA 0.831 59.038 58.200 0.011 0.000 0.957 136 S CB -0.317 62.843 63.200 -0.066 0.000 0.764 136 S HN 0.278 nan 8.310 nan 0.000 0.514 137 Y N 1.627 121.965 120.300 0.064 0.000 2.347 137 Y HA 0.332 4.882 4.550 0.001 0.000 0.294 137 Y C 2.172 178.114 175.900 0.069 0.000 1.117 137 Y CA -0.360 57.786 58.100 0.077 0.000 1.184 137 Y CB -0.847 37.672 38.460 0.097 0.000 1.047 137 Y HN 0.421 nan 8.280 nan 0.000 0.546 138 G N 0.870 109.815 108.800 0.243 0.000 2.141 138 G HA2 -0.193 3.768 3.960 0.001 0.000 0.195 138 G HA3 -0.193 3.768 3.960 0.001 0.000 0.195 138 G C 0.029 175.017 174.900 0.148 0.000 1.012 138 G CA 0.193 45.386 45.100 0.155 0.000 0.696 138 G HN 0.428 nan 8.290 nan 0.000 0.508 139 I N -3.258 117.421 120.570 0.182 0.000 2.865 139 I HA 0.804 4.974 4.170 0.001 0.000 0.302 139 I C -2.459 173.757 176.117 0.165 0.000 1.140 139 I CA -3.150 58.245 61.300 0.159 0.000 1.021 139 I CB 1.995 40.102 38.000 0.179 0.000 1.233 139 I HN -0.112 nan 8.210 nan 0.000 0.427 140 P HA 0.166 nan 4.420 nan 0.000 0.272 140 P C -1.666 175.758 177.300 0.205 0.000 1.254 140 P CA 0.353 63.532 63.100 0.133 0.000 0.795 140 P CB 0.225 31.967 31.700 0.071 0.000 1.022 141 Y N 0.009 120.318 120.300 0.016 0.000 2.519 141 Y HA 0.615 5.165 4.550 0.001 0.000 0.336 141 Y C -1.864 174.014 175.900 -0.036 0.000 1.089 141 Y CA -1.188 56.913 58.100 0.002 0.000 1.025 141 Y CB 1.340 39.824 38.460 0.039 0.000 1.318 141 Y HN 0.328 nan 8.280 nan 0.000 0.452 142 I N 4.248 124.393 120.570 -0.708 0.000 2.644 142 I HA 0.436 4.606 4.170 0.001 0.000 0.291 142 I C -1.821 173.833 176.117 -0.771 0.000 1.180 142 I CA -0.339 60.621 61.300 -0.567 0.000 1.040 142 I CB 2.170 39.995 38.000 -0.292 0.000 1.255 142 I HN 0.704 nan 8.210 nan 0.000 0.422 143 E N 5.124 125.018 120.200 -0.510 0.000 2.216 143 E HA 0.605 4.956 4.350 0.001 0.000 0.279 143 E C -0.771 175.640 176.600 -0.314 0.000 0.997 143 E CA -0.534 55.612 56.400 -0.424 0.000 0.817 143 E CB 1.525 31.107 29.700 -0.197 0.000 1.096 143 E HN 0.722 nan 8.360 nan 0.000 0.393 144 T N -1.226 113.137 114.554 -0.319 0.000 2.901 144 T HA 0.476 4.827 4.350 0.001 0.000 0.293 144 T C -0.333 174.236 174.700 -0.219 0.000 1.084 144 T CA -0.944 61.001 62.100 -0.260 0.000 1.008 144 T CB 1.787 70.480 68.868 -0.292 0.000 1.170 144 T HN 0.201 nan 8.240 nan 0.000 0.509 145 S N -0.135 115.449 115.700 -0.193 0.000 2.524 145 S HA 0.564 5.034 4.470 0.001 0.000 0.227 145 S C 1.229 175.707 174.600 -0.204 0.000 1.304 145 S CA -0.165 57.916 58.200 -0.197 0.000 1.185 145 S CB -0.033 63.053 63.200 -0.189 0.000 1.104 145 S HN 1.041 nan 8.310 nan 0.000 0.475 146 A N 4.519 127.231 122.820 -0.181 0.000 1.940 146 A HA -0.121 4.199 4.320 0.001 0.000 0.219 146 A C 2.002 179.429 177.584 -0.261 0.000 1.176 146 A CA 2.025 53.994 52.037 -0.114 0.000 0.631 146 A CB -0.497 18.514 19.000 0.018 0.000 0.814 146 A HN 0.794 nan 8.150 nan 0.000 0.446 147 K N -0.301 119.736 120.400 -0.606 0.000 1.991 147 K HA -0.163 4.157 4.320 0.001 0.000 0.212 147 K C 1.789 178.057 176.600 -0.553 0.000 1.049 147 K CA 2.138 57.720 56.287 -1.174 0.000 0.932 147 K CB -0.389 31.485 32.500 -1.044 0.000 0.717 147 K HN 0.543 nan 8.250 nan 0.000 0.441 148 T N -2.305 112.046 114.554 -0.339 0.000 3.144 148 T HA 0.198 4.548 4.350 0.001 0.000 0.249 148 T C 0.755 175.368 174.700 -0.146 0.000 1.089 148 T CA 0.069 62.047 62.100 -0.203 0.000 0.989 148 T CB 0.011 68.781 68.868 -0.163 0.000 0.992 148 T HN 0.431 nan 8.240 nan 0.000 0.540 149 R N 0.054 120.466 120.500 -0.147 0.000 4.010 149 R HA -0.175 4.165 4.340 0.001 0.000 0.409 149 R C -0.565 175.668 176.300 -0.112 0.000 1.120 149 R CA 0.975 57.011 56.100 -0.107 0.000 1.244 149 R CB -1.640 28.615 30.300 -0.076 0.000 1.799 149 R HN 0.651 nan 8.270 nan 0.000 0.559 150 Q N -0.473 119.253 119.800 -0.124 0.000 2.304 150 Q HA 0.316 4.657 4.340 0.001 0.000 0.260 150 Q C 1.180 177.095 176.000 -0.141 0.000 0.965 150 Q CA 0.766 56.497 55.803 -0.120 0.000 0.898 150 Q CB 1.052 29.723 28.738 -0.111 0.000 1.196 150 Q HN 0.406 nan 8.270 nan 0.000 0.402 151 G N 1.345 110.060 108.800 -0.142 0.000 2.189 151 G HA2 -0.308 3.652 3.960 0.001 0.000 0.267 151 G HA3 -0.308 3.652 3.960 0.001 0.000 0.267 151 G C 0.731 175.517 174.900 -0.190 0.000 0.975 151 G CA 0.399 45.398 45.100 -0.168 0.000 0.644 151 G HN 0.501 nan 8.290 nan 0.000 0.537 152 V N 0.349 120.168 119.914 -0.159 0.000 2.270 152 V HA -0.149 3.971 4.120 0.001 0.000 0.245 152 V C 2.566 178.609 176.094 -0.085 0.000 1.043 152 V CA 2.820 65.057 62.300 -0.105 0.000 1.014 152 V CB -0.536 31.256 31.823 -0.052 0.000 0.645 152 V HN 0.618 nan 8.190 nan 0.000 0.447 153 E N -0.069 119.985 120.200 -0.242 0.000 2.153 153 E HA -0.219 4.132 4.350 0.001 0.000 0.194 153 E C 1.935 178.121 176.600 -0.691 0.000 0.988 153 E CA 1.348 57.379 56.400 -0.614 0.000 0.811 153 E CB -0.182 29.109 29.700 -0.682 0.000 0.746 153 E HN 0.611 nan 8.360 nan 0.000 0.466 154 D N 0.558 120.747 120.400 -0.350 0.000 2.144 154 D HA -0.097 4.543 4.640 0.001 0.000 0.200 154 D C 1.973 178.175 176.300 -0.164 0.000 0.978 154 D CA 1.093 54.967 54.000 -0.210 0.000 0.833 154 D CB -0.156 40.555 40.800 -0.147 0.000 0.961 154 D HN 0.140 nan 8.370 nan 0.000 0.470 155 A N 0.633 123.313 122.820 -0.233 0.000 1.883 155 A HA -0.200 4.120 4.320 0.001 0.000 0.217 155 A C 2.061 179.484 177.584 -0.268 0.000 1.186 155 A CA 1.268 53.116 52.037 -0.316 0.000 0.624 155 A CB -0.996 17.702 19.000 -0.504 0.000 0.822 155 A HN 0.129 nan 8.150 nan 0.000 0.444 156 F N -1.802 118.080 119.950 -0.113 0.000 2.128 156 F HA -0.076 4.451 4.527 0.001 0.000 0.295 156 F C 2.314 178.203 175.800 0.149 0.000 1.100 156 F CA 1.202 59.200 58.000 -0.004 0.000 1.260 156 F CB -0.765 38.240 39.000 0.008 0.000 1.009 156 F HN 0.240 nan 8.300 nan 0.000 0.476 157 Y N 0.227 120.577 120.300 0.084 0.000 2.224 157 Y HA -0.175 4.376 4.550 0.001 0.000 0.289 157 Y C 2.688 178.556 175.900 -0.053 0.000 1.146 157 Y CA 1.166 59.260 58.100 -0.009 0.000 1.182 157 Y CB -1.888 36.567 38.460 -0.009 0.000 0.983 157 Y HN 0.009 nan 8.280 nan 0.000 0.524 158 T N 0.562 115.187 114.554 0.119 0.000 2.788 158 T HA -0.154 4.196 4.350 0.001 0.000 0.268 158 T C 2.011 176.709 174.700 -0.003 0.000 1.044 158 T CA 1.219 63.337 62.100 0.029 0.000 1.139 158 T CB -0.537 68.325 68.868 -0.011 0.000 0.867 158 T HN 0.182 nan 8.240 nan 0.000 0.454 159 L N 1.070 122.285 121.223 -0.012 0.000 2.217 159 L HA 0.105 4.446 4.340 0.001 0.000 0.211 159 L C 2.225 179.046 176.870 -0.080 0.000 1.107 159 L CA 1.164 55.983 54.840 -0.035 0.000 0.783 159 L CB -0.447 41.584 42.059 -0.045 0.000 0.919 159 L HN 0.044 nan 8.230 nan 0.000 0.442 160 V N 0.070 119.907 119.914 -0.129 0.000 2.323 160 V HA -0.215 3.905 4.120 0.001 0.000 0.244 160 V C 2.635 178.555 176.094 -0.290 0.000 1.041 160 V CA 1.947 64.021 62.300 -0.375 0.000 1.025 160 V CB -0.632 30.899 31.823 -0.487 0.000 0.656 160 V HN 0.452 nan 8.190 nan 0.000 0.451 161 R N 0.067 120.482 120.500 -0.142 0.000 2.120 161 R HA -0.140 4.201 4.340 0.001 0.000 0.234 161 R C 2.189 178.478 176.300 -0.019 0.000 1.123 161 R CA 1.256 57.315 56.100 -0.067 0.000 0.975 161 R CB -0.348 29.939 30.300 -0.021 0.000 0.866 161 R HN 0.504 nan 8.270 nan 0.000 0.446 162 E N 0.965 121.158 120.200 -0.012 0.000 2.106 162 E HA -0.134 4.217 4.350 0.001 0.000 0.192 162 E C 2.086 178.731 176.600 0.074 0.000 0.984 162 E CA 1.036 57.457 56.400 0.035 0.000 0.806 162 E CB -0.118 29.601 29.700 0.031 0.000 0.750 162 E HN 0.412 nan 8.360 nan 0.000 0.458 163 I N 0.808 121.402 120.570 0.040 0.000 2.233 163 I HA -0.209 3.962 4.170 0.001 0.000 0.243 163 I C 2.823 179.062 176.117 0.203 0.000 1.093 163 I CA 0.849 62.224 61.300 0.125 0.000 1.380 163 I CB -0.284 37.790 38.000 0.123 0.000 1.067 163 I HN 0.011 nan 8.210 nan 0.000 0.413 164 R N 1.002 121.585 120.500 0.138 0.000 2.091 164 R HA -0.251 4.089 4.340 0.001 0.000 0.238 164 R C 2.307 178.681 176.300 0.123 0.000 1.136 164 R CA 1.856 58.056 56.100 0.168 0.000 0.959 164 R CB -0.332 30.016 30.300 0.079 0.000 0.856 164 R HN 0.423 nan 8.270 nan 0.000 0.437 165 Q N -0.531 119.329 119.800 0.101 0.000 2.119 165 Q HA -0.214 4.127 4.340 0.001 0.000 0.201 165 Q C 1.991 178.050 176.000 0.098 0.000 0.972 165 Q CA 1.327 57.181 55.803 0.086 0.000 0.847 165 Q CB -0.183 28.601 28.738 0.077 0.000 0.903 165 Q HN 0.564 nan 8.270 nan 0.000 0.433 166 H N -0.168 118.936 119.070 0.056 0.000 2.491 166 H HA -0.041 4.516 4.556 0.001 0.000 0.290 166 H C 0.834 176.197 175.328 0.060 0.000 1.050 166 H CA 0.932 57.015 56.048 0.059 0.000 1.309 166 H CB 0.642 30.445 29.762 0.068 0.000 1.392 166 H HN 0.010 nan 8.280 nan 0.000 0.554 167 K N 0.293 120.736 120.400 0.072 0.000 2.374 167 K HA 0.129 4.449 4.320 0.001 0.000 0.196 167 K C -0.168 176.430 176.600 -0.003 0.000 1.023 167 K CA -0.082 56.223 56.287 0.029 0.000 1.103 167 K CB 0.560 33.116 32.500 0.094 0.000 0.848 167 K HN 0.205 nan 8.250 nan 0.000 0.528 168 L N 0.138 121.360 121.223 -0.002 0.000 2.628 168 L HA 0.321 4.662 4.340 0.001 0.000 0.258 168 L C -0.775 176.095 176.870 0.000 0.000 1.027 168 L CA -0.020 54.821 54.840 0.002 0.000 0.910 168 L CB 0.727 42.803 42.059 0.028 0.000 1.157 168 L HN 0.210 nan 8.230 nan 0.000 0.452 169 R N 3.137 123.627 120.500 -0.017 0.000 3.155 169 R HA -0.117 4.223 4.340 0.001 0.000 0.267 169 R C -0.651 175.642 176.300 -0.012 0.000 1.078 169 R CA 0.465 56.560 56.100 -0.009 0.000 0.712 169 R CB -0.525 29.779 30.300 0.006 0.000 1.287 169 R HN 0.514 nan 8.270 nan 0.000 0.395 170 K N 1.382 121.748 120.400 -0.056 0.000 2.895 170 K HA 0.445 4.765 4.320 0.001 0.000 0.200 170 K C -0.658 175.878 176.600 -0.106 0.000 1.133 170 K CA -0.289 55.926 56.287 -0.119 0.000 1.060 170 K CB 0.315 32.626 32.500 -0.315 0.000 0.735 170 K HN 0.291 nan 8.250 nan 0.000 0.451 171 L N 0.000 121.192 121.223 -0.051 0.000 2.949 171 L HA 0.000 4.340 4.340 0.001 0.000 0.249 171 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 171 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502