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 2xuy_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFRKAS 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.607 176.600 0.011 0.000 0.988 11 K CA 0.000 56.292 56.287 0.009 0.000 0.838 11 K CB 0.000 32.511 32.500 0.019 0.000 1.064 12 R N 2.034 122.551 120.500 0.030 0.000 2.694 12 R HA 0.125 4.464 4.340 -0.000 0.000 0.268 12 R C -0.963 175.370 176.300 0.056 0.000 1.061 12 R CA 0.781 56.903 56.100 0.036 0.000 1.133 12 R CB 0.543 30.868 30.300 0.042 0.000 1.020 12 R HN 0.305 nan 8.270 nan 0.000 0.475 13 Q N 2.591 122.420 119.800 0.048 0.000 2.444 13 Q HA 0.257 4.597 4.340 -0.000 0.000 0.239 13 Q C -1.629 174.400 176.000 0.049 0.000 0.853 13 Q CA -0.622 55.218 55.803 0.062 0.000 0.856 13 Q CB 2.226 30.980 28.738 0.027 0.000 1.413 13 Q HN 0.538 nan 8.270 nan 0.000 0.437 14 V N -1.397 118.553 119.914 0.060 0.000 2.864 14 V HA 0.932 5.052 4.120 -0.000 0.000 0.314 14 V C 0.189 176.309 176.094 0.043 0.000 1.073 14 V CA -0.347 61.979 62.300 0.042 0.000 0.956 14 V CB 1.741 33.586 31.823 0.037 0.000 1.023 14 V HN 0.735 nan 8.190 nan 0.000 0.435 15 A N 2.055 124.893 122.820 0.030 0.000 2.308 15 A HA 0.439 4.758 4.320 -0.000 0.000 0.217 15 A C 1.214 178.809 177.584 0.018 0.000 1.216 15 A CA 0.665 52.718 52.037 0.026 0.000 0.864 15 A CB -0.118 18.893 19.000 0.019 0.000 0.902 15 A HN 0.980 nan 8.150 nan 0.000 0.499 16 S N -0.043 115.667 115.700 0.016 0.000 2.520 16 S HA 0.606 5.076 4.470 -0.000 0.000 0.324 16 S C 0.190 174.794 174.600 0.006 0.000 1.069 16 S CA 0.040 58.244 58.200 0.007 0.000 1.121 16 S CB 0.441 63.644 63.200 0.004 0.000 0.971 16 S HN 0.654 nan 8.310 nan 0.000 0.463 17 G N 3.302 112.101 108.800 -0.002 0.000 3.105 17 G HA2 0.665 4.625 3.960 -0.000 0.000 0.277 17 G HA3 0.665 4.625 3.960 -0.000 0.000 0.277 17 G C -1.407 173.473 174.900 -0.034 0.000 1.375 17 G CA -0.868 44.228 45.100 -0.006 0.000 0.962 17 G HN 0.624 nan 8.290 nan 0.000 0.541 18 R N -0.838 119.635 120.500 -0.046 0.000 2.670 18 R HA 0.637 4.976 4.340 -0.000 0.000 0.289 18 R C -0.903 175.340 176.300 -0.095 0.000 0.965 18 R CA -0.716 55.310 56.100 -0.122 0.000 0.899 18 R CB 2.377 32.546 30.300 -0.218 0.000 1.173 18 R HN 0.591 nan 8.270 nan 0.000 0.456 19 A N 3.210 125.952 122.820 -0.129 0.000 2.273 19 A HA 0.396 4.716 4.320 -0.000 0.000 0.320 19 A C -1.314 176.224 177.584 -0.077 0.000 1.358 19 A CA -0.422 51.586 52.037 -0.048 0.000 0.910 19 A CB 0.170 19.152 19.000 -0.029 0.000 1.159 19 A HN 0.646 nan 8.150 nan 0.000 0.526 20 Y N 2.401 122.723 120.300 0.036 0.000 2.367 20 Y HA 0.436 4.986 4.550 -0.000 0.000 0.342 20 Y C -0.144 175.791 175.900 0.059 0.000 0.979 20 Y CA -0.369 57.755 58.100 0.040 0.000 1.161 20 Y CB 1.172 39.658 38.460 0.044 0.000 1.155 20 Y HN 0.522 nan 8.280 nan 0.000 0.503 21 I N 3.682 124.385 120.570 0.223 0.000 2.312 21 I HA 0.133 4.303 4.170 -0.000 0.000 0.290 21 I C -0.243 175.976 176.117 0.171 0.000 1.008 21 I CA -0.746 60.648 61.300 0.157 0.000 1.226 21 I CB 0.655 38.705 38.000 0.083 0.000 1.371 21 I HN 0.549 nan 8.210 nan 0.000 0.468 22 H N 5.669 124.781 119.070 0.070 0.000 2.530 22 H HA 0.718 5.273 4.556 -0.000 0.000 0.246 22 H C -0.518 174.829 175.328 0.031 0.000 1.346 22 H CA -0.690 55.386 56.048 0.045 0.000 1.424 22 H CB 0.578 30.356 29.762 0.026 0.000 1.445 22 H HN 0.735 nan 8.280 nan 0.000 0.511 23 A N 3.479 126.406 122.820 0.178 0.000 2.310 23 A HA 0.394 4.713 4.320 -0.000 0.000 0.300 23 A C 0.233 177.892 177.584 0.125 0.000 1.269 23 A CA -0.212 51.898 52.037 0.122 0.000 0.909 23 A CB 0.033 19.040 19.000 0.013 0.000 1.144 23 A HN 0.716 nan 8.150 nan 0.000 0.540 24 S N 1.895 117.703 115.700 0.181 0.000 2.748 24 S HA 0.557 5.027 4.470 -0.000 0.000 0.299 24 S C 0.330 174.992 174.600 0.103 0.000 1.119 24 S CA -0.354 57.966 58.200 0.199 0.000 0.997 24 S CB 0.161 63.515 63.200 0.256 0.000 1.223 24 S HN 0.504 nan 8.310 nan 0.000 0.541 25 Y N 0.481 120.842 120.300 0.102 0.000 2.523 25 Y HA 0.315 4.865 4.550 -0.000 0.000 0.279 25 Y C 1.751 177.689 175.900 0.064 0.000 1.139 25 Y CA 0.189 58.332 58.100 0.071 0.000 1.296 25 Y CB -0.048 38.450 38.460 0.063 0.000 1.045 25 Y HN 0.535 nan 8.280 nan 0.000 0.538 26 N N 0.005 118.822 118.700 0.195 0.000 2.184 26 N HA 0.079 4.818 4.740 -0.000 0.000 0.206 26 N C -0.667 174.895 175.510 0.085 0.000 1.151 26 N CA 0.240 53.365 53.050 0.125 0.000 0.878 26 N CB 0.441 38.993 38.487 0.107 0.000 1.014 26 N HN 0.247 nan 8.380 nan 0.000 0.512 27 N N -0.975 117.774 118.700 0.082 0.000 3.217 27 N HA 0.072 4.812 4.740 -0.000 0.000 0.236 27 N C -1.956 173.592 175.510 0.064 0.000 1.136 27 N CA -0.171 52.918 53.050 0.065 0.000 0.997 27 N CB 0.840 39.357 38.487 0.049 0.000 1.658 27 N HN -0.292 nan 8.380 nan 0.000 0.527 28 T N 2.962 117.556 114.554 0.066 0.000 2.795 28 T HA 0.626 4.976 4.350 -0.000 0.000 0.282 28 T C -0.518 174.230 174.700 0.081 0.000 0.980 28 T CA -0.452 61.691 62.100 0.072 0.000 1.012 28 T CB 0.332 69.235 68.868 0.060 0.000 0.936 28 T HN 0.467 nan 8.240 nan 0.000 0.457 29 I N 3.070 123.697 120.570 0.094 0.000 2.571 29 I HA 0.680 4.850 4.170 -0.000 0.000 0.289 29 I C -1.352 174.852 176.117 0.146 0.000 1.115 29 I CA -1.202 60.165 61.300 0.112 0.000 1.045 29 I CB 1.605 39.632 38.000 0.046 0.000 1.238 29 I HN 0.470 nan 8.210 nan 0.000 0.424 30 V N 2.945 122.955 119.914 0.161 0.000 2.444 30 V HA 0.630 4.750 4.120 -0.000 0.000 0.294 30 V C -0.395 175.824 176.094 0.207 0.000 1.022 30 V CA -0.252 62.146 62.300 0.164 0.000 0.850 30 V CB 1.249 33.137 31.823 0.109 0.000 0.992 30 V HN 0.826 nan 8.190 nan 0.000 0.426 31 T N 6.208 120.895 114.554 0.222 0.000 2.779 31 T HA 0.681 5.031 4.350 -0.000 0.000 0.280 31 T C -0.503 174.321 174.700 0.207 0.000 0.987 31 T CA -0.351 61.896 62.100 0.246 0.000 0.966 31 T CB 0.679 69.661 68.868 0.190 0.000 0.933 31 T HN 0.682 nan 8.240 nan 0.000 0.442 32 I N 5.098 125.759 120.570 0.153 0.000 2.321 32 I HA 0.393 4.563 4.170 -0.000 0.000 0.291 32 I C 0.736 176.906 176.117 0.088 0.000 0.998 32 I CA -0.545 60.812 61.300 0.094 0.000 1.227 32 I CB 1.617 39.636 38.000 0.031 0.000 1.368 32 I HN 0.670 nan 8.210 nan 0.000 0.466 33 T N 0.989 115.603 114.554 0.100 0.000 2.907 33 T HA 0.457 4.806 4.350 -0.000 0.000 0.290 33 T C -0.368 174.368 174.700 0.060 0.000 1.066 33 T CA -0.948 61.209 62.100 0.095 0.000 1.012 33 T CB 2.159 71.120 68.868 0.156 0.000 1.184 33 T HN 0.522 nan 8.240 nan 0.000 0.522 34 D N 0.444 120.876 120.400 0.054 0.000 2.348 34 D HA 0.274 4.913 4.640 -0.000 0.000 0.272 34 D C -1.825 174.495 176.300 0.034 0.000 1.237 34 D CA -1.723 52.300 54.000 0.039 0.000 1.042 34 D CB -0.865 39.960 40.800 0.041 0.000 1.117 34 D HN 0.303 nan 8.370 nan 0.000 0.548 35 P HA 0.065 nan 4.420 nan 0.000 0.229 35 P C -0.085 177.234 177.300 0.032 0.000 1.160 35 P CA 0.874 63.986 63.100 0.021 0.000 0.777 35 P CB 0.175 31.885 31.700 0.016 0.000 0.814 36 D N -1.889 118.535 120.400 0.040 0.000 2.349 36 D HA 0.212 4.851 4.640 -0.000 0.000 0.214 36 D C 1.481 177.821 176.300 0.066 0.000 1.063 36 D CA 0.505 54.532 54.000 0.045 0.000 0.847 36 D CB -0.301 40.520 40.800 0.035 0.000 0.933 36 D HN 0.033 nan 8.370 nan 0.000 0.513 37 G N 0.713 109.569 108.800 0.092 0.000 2.157 37 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.248 37 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.248 37 G C 0.093 175.053 174.900 0.100 0.000 0.979 37 G CA -0.475 44.712 45.100 0.144 0.000 0.650 37 G HN 0.281 nan 8.290 nan 0.000 0.529 38 N N 1.651 120.392 118.700 0.069 0.000 2.455 38 N HA 0.375 5.115 4.740 -0.000 0.000 0.280 38 N C -2.780 172.765 175.510 0.058 0.000 1.055 38 N CA -1.261 51.817 53.050 0.048 0.000 0.961 38 N CB 1.414 39.923 38.487 0.038 0.000 1.121 38 N HN 0.039 nan 8.380 nan 0.000 0.476 39 P HA 0.009 nan 4.420 nan 0.000 0.265 39 P C 0.370 177.703 177.300 0.055 0.000 1.187 39 P CA 0.087 63.227 63.100 0.067 0.000 0.766 39 P CB 0.788 32.522 31.700 0.057 0.000 0.820 40 I N -0.030 120.564 120.570 0.041 0.000 3.570 40 I HA 0.187 4.357 4.170 -0.000 0.000 0.270 40 I C 0.838 176.902 176.117 -0.088 0.000 1.162 40 I CA 1.128 62.410 61.300 -0.030 0.000 1.413 40 I CB -0.534 37.425 38.000 -0.069 0.000 1.437 40 I HN 0.317 nan 8.210 nan 0.000 0.457 41 T N 2.933 117.454 114.554 -0.054 0.000 3.291 41 T HA 0.421 4.770 4.350 -0.000 0.000 0.344 41 T C -2.033 172.682 174.700 0.026 0.000 1.293 41 T CA -0.658 61.378 62.100 -0.106 0.000 1.108 41 T CB 0.998 69.684 68.868 -0.304 0.000 1.231 41 T HN 0.277 nan 8.240 nan 0.000 0.474 42 W N 2.801 124.059 121.300 -0.070 0.000 2.762 42 W HA 0.866 5.525 4.660 -0.000 0.000 0.355 42 W C -1.002 175.495 176.519 -0.037 0.000 1.124 42 W CA -1.295 56.027 57.345 -0.038 0.000 1.141 42 W CB 0.950 30.395 29.460 -0.025 0.000 1.432 42 W HN 0.826 nan 8.180 nan 0.000 0.586 43 S N 0.739 116.471 115.700 0.052 0.000 2.552 43 S HA 0.634 5.104 4.470 -0.000 0.000 0.272 43 S C -1.153 173.548 174.600 0.168 0.000 1.150 43 S CA -0.125 57.996 58.200 -0.131 0.000 0.849 43 S CB 1.030 64.134 63.200 -0.161 0.000 1.113 43 S HN 1.010 nan 8.310 nan 0.000 0.458 44 S N 1.501 117.278 115.700 0.129 0.000 2.671 44 S HA 0.678 5.148 4.470 -0.000 0.000 0.277 44 S C 1.239 175.896 174.600 0.094 0.000 1.165 44 S CA -0.269 58.029 58.200 0.163 0.000 0.822 44 S CB 0.585 63.938 63.200 0.256 0.000 1.150 44 S HN 1.454 nan 8.310 nan 0.000 0.479 45 G N 0.358 109.217 108.800 0.098 0.000 2.507 45 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.221 45 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.221 45 G C 1.190 176.167 174.900 0.129 0.000 1.119 45 G CA 1.104 46.272 45.100 0.113 0.000 0.751 45 G HN 1.201 nan 8.290 nan 0.000 0.574 46 G N 0.014 108.888 108.800 0.124 0.000 2.408 46 G HA2 -0.037 3.922 3.960 -0.000 0.000 0.215 46 G HA3 -0.037 3.922 3.960 -0.000 0.000 0.215 46 G C 1.720 176.670 174.900 0.084 0.000 1.156 46 G CA 0.902 46.073 45.100 0.119 0.000 0.793 46 G HN 0.308 nan 8.290 nan 0.000 0.535 47 V N 1.467 121.415 119.914 0.056 0.000 2.392 47 V HA -0.098 4.022 4.120 -0.000 0.000 0.249 47 V C 1.541 177.601 176.094 -0.057 0.000 1.059 47 V CA 0.755 63.030 62.300 -0.041 0.000 1.051 47 V CB -0.427 31.291 31.823 -0.175 0.000 0.658 47 V HN 0.171 nan 8.190 nan 0.000 0.455 48 I N -0.158 120.383 120.570 -0.048 0.000 3.110 48 I HA 0.297 4.467 4.170 -0.000 0.000 0.314 48 I C 1.997 178.075 176.117 -0.065 0.000 1.020 48 I CA 0.413 61.656 61.300 -0.095 0.000 1.169 48 I CB -0.185 37.724 38.000 -0.152 0.000 1.437 48 I HN 0.156 nan 8.210 nan 0.000 0.595 49 G N 2.080 110.802 108.800 -0.129 0.000 2.505 49 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 49 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 49 G C 0.439 175.406 174.900 0.112 0.000 1.145 49 G CA 0.547 45.618 45.100 -0.048 0.000 0.761 49 G HN 0.448 nan 8.290 nan 0.000 0.571 50 Y N 0.925 121.251 120.300 0.044 0.000 3.083 50 Y HA 0.115 4.665 4.550 -0.000 0.000 0.350 50 Y C 0.885 176.811 175.900 0.043 0.000 1.266 50 Y CA 0.174 58.306 58.100 0.052 0.000 1.594 50 Y CB -0.000 38.499 38.460 0.066 0.000 1.179 50 Y HN 0.138 nan 8.280 nan 0.000 0.602 51 K N 0.833 121.352 120.400 0.199 0.000 2.508 51 K HA 0.547 4.867 4.320 -0.000 0.000 0.260 51 K C 0.470 177.102 176.600 0.053 0.000 0.949 51 K CA 0.062 56.413 56.287 0.108 0.000 0.834 51 K CB 1.980 34.535 32.500 0.092 0.000 1.365 51 K HN 0.740 nan 8.250 nan 0.000 0.437 52 G N 1.157 109.982 108.800 0.043 0.000 2.536 52 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.280 52 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.280 52 G C 0.723 175.631 174.900 0.013 0.000 1.152 52 G CA 0.686 45.800 45.100 0.024 0.000 0.970 52 G HN 0.863 nan 8.290 nan 0.000 0.549 53 S N 0.364 116.060 115.700 -0.006 0.000 2.428 53 S HA 0.040 4.510 4.470 -0.000 0.000 0.230 53 S C 2.051 176.621 174.600 -0.049 0.000 1.014 53 S CA 1.557 59.749 58.200 -0.014 0.000 0.957 53 S CB -0.093 63.097 63.200 -0.017 0.000 0.784 53 S HN 0.711 nan 8.310 nan 0.000 0.499 54 R N 1.454 121.888 120.500 -0.110 0.000 2.193 54 R HA 0.183 4.523 4.340 -0.000 0.000 0.213 54 R C 1.797 177.984 176.300 -0.189 0.000 1.055 54 R CA 0.671 56.620 56.100 -0.251 0.000 0.995 54 R CB -0.198 29.788 30.300 -0.524 0.000 0.893 54 R HN 0.441 nan 8.270 nan 0.000 0.459 55 K N 0.257 120.635 120.400 -0.037 0.000 2.589 55 K HA -0.079 4.241 4.320 -0.000 0.000 0.195 55 K C 1.763 178.401 176.600 0.063 0.000 1.040 55 K CA 0.939 57.269 56.287 0.071 0.000 0.950 55 K CB 0.003 32.556 32.500 0.089 0.000 0.781 55 K HN 0.287 nan 8.250 nan 0.000 0.486 56 G N 1.015 109.832 108.800 0.029 0.000 2.447 56 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.211 56 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.211 56 G C 0.543 175.470 174.900 0.045 0.000 1.184 56 G CA 0.158 45.283 45.100 0.042 0.000 0.813 56 G HN 0.329 nan 8.290 nan 0.000 0.540 57 T N 2.507 117.077 114.554 0.027 0.000 2.809 57 T HA -0.042 4.308 4.350 -0.000 0.000 0.283 57 T C -0.233 174.528 174.700 0.101 0.000 1.031 57 T CA 0.262 62.394 62.100 0.053 0.000 1.135 57 T CB 0.904 69.799 68.868 0.046 0.000 1.070 57 T HN 0.090 nan 8.240 nan 0.000 0.488 58 P HA -0.187 nan 4.420 nan 0.000 0.216 58 P C 1.221 178.611 177.300 0.150 0.000 1.153 58 P CA 1.463 64.618 63.100 0.092 0.000 0.858 58 P CB -0.240 31.503 31.700 0.071 0.000 0.789 59 Y N 1.644 121.984 120.300 0.067 0.000 2.114 59 Y HA -0.235 4.314 4.550 -0.001 0.000 0.282 59 Y C 2.588 178.566 175.900 0.131 0.000 1.165 59 Y CA 1.705 59.863 58.100 0.097 0.000 1.148 59 Y CB -1.350 37.197 38.460 0.144 0.000 0.972 59 Y HN -0.028 nan 8.280 nan 0.000 0.504 60 A N 0.925 123.897 122.820 0.254 0.000 1.859 60 A HA -0.273 4.046 4.320 -0.000 0.000 0.218 60 A C 2.564 180.152 177.584 0.006 0.000 1.209 60 A CA 3.009 55.147 52.037 0.167 0.000 0.639 60 A CB -1.831 17.342 19.000 0.287 0.000 0.835 60 A HN 0.777 nan 8.150 nan 0.000 0.450 61 A N -0.763 122.078 122.820 0.036 0.000 1.906 61 A HA -0.425 3.895 4.320 -0.000 0.000 0.222 61 A C 2.226 179.785 177.584 -0.042 0.000 1.282 61 A CA 3.005 55.048 52.037 0.010 0.000 0.675 61 A CB -1.101 17.911 19.000 0.019 0.000 0.838 61 A HN 0.789 nan 8.150 nan 0.000 0.469 62 Q N -0.295 119.456 119.800 -0.083 0.000 1.998 62 Q HA -0.217 4.123 4.340 -0.000 0.000 0.209 62 Q C 1.986 177.891 176.000 -0.160 0.000 1.002 62 Q CA 2.435 58.168 55.803 -0.117 0.000 0.858 62 Q CB -0.406 28.241 28.738 -0.152 0.000 0.932 62 Q HN 0.718 nan 8.270 nan 0.000 0.416 63 L N -0.048 121.008 121.223 -0.278 0.000 2.191 63 L HA -0.071 4.268 4.340 -0.000 0.000 0.212 63 L C 2.457 179.237 176.870 -0.150 0.000 1.103 63 L CA 0.779 55.470 54.840 -0.247 0.000 0.769 63 L CB -0.741 41.100 42.059 -0.364 0.000 0.908 63 L HN 0.300 nan 8.230 nan 0.000 0.438 64 A N 0.013 122.770 122.820 -0.105 0.000 2.167 64 A HA 0.221 4.541 4.320 -0.000 0.000 0.214 64 A C 2.407 179.971 177.584 -0.032 0.000 1.151 64 A CA 1.244 53.251 52.037 -0.050 0.000 0.735 64 A CB -0.263 18.737 19.000 -0.000 0.000 0.802 64 A HN 0.400 nan 8.150 nan 0.000 0.467 65 A N -0.603 122.192 122.820 -0.042 0.000 1.942 65 A HA 0.313 4.633 4.320 -0.000 0.000 0.209 65 A C 1.957 179.520 177.584 -0.036 0.000 1.214 65 A CA 0.576 52.599 52.037 -0.024 0.000 0.686 65 A CB -0.275 18.713 19.000 -0.020 0.000 0.871 65 A HN 0.365 nan 8.150 nan 0.000 0.460 66 L N -0.195 120.995 121.223 -0.054 0.000 2.072 66 L HA -0.133 4.206 4.340 -0.000 0.000 0.205 66 L C 2.388 179.223 176.870 -0.058 0.000 1.079 66 L CA 1.659 56.468 54.840 -0.052 0.000 0.752 66 L CB -0.564 41.458 42.059 -0.061 0.000 0.906 66 L HN 0.502 nan 8.230 nan 0.000 0.436 67 D N 0.672 121.027 120.400 -0.075 0.000 2.144 67 D HA -0.192 4.448 4.640 -0.000 0.000 0.199 67 D C 2.060 178.310 176.300 -0.084 0.000 0.984 67 D CA 1.418 55.367 54.000 -0.086 0.000 0.834 67 D CB 0.423 41.157 40.800 -0.110 0.000 0.955 67 D HN 0.272 nan 8.370 nan 0.000 0.465 68 A N 1.393 124.171 122.820 -0.069 0.000 1.851 68 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 68 A C 2.538 180.094 177.584 -0.047 0.000 1.195 68 A CA 2.762 54.765 52.037 -0.056 0.000 0.622 68 A CB -1.171 17.823 19.000 -0.010 0.000 0.831 68 A HN 0.353 nan 8.150 nan 0.000 0.444 69 A N -0.100 122.701 122.820 -0.032 0.000 1.859 69 A HA -0.266 4.053 4.320 -0.000 0.000 0.217 69 A C 2.188 179.759 177.584 -0.021 0.000 1.198 69 A CA 2.458 54.482 52.037 -0.022 0.000 0.629 69 A CB -0.707 18.283 19.000 -0.017 0.000 0.830 69 A HN 0.576 nan 8.150 nan 0.000 0.446 70 K N -0.039 120.346 120.400 -0.025 0.000 2.034 70 K HA -0.273 4.047 4.320 -0.000 0.000 0.214 70 K C 2.051 178.653 176.600 0.003 0.000 1.051 70 K CA 2.185 58.464 56.287 -0.013 0.000 0.931 70 K CB -0.315 32.170 32.500 -0.024 0.000 0.715 70 K HN 0.504 nan 8.250 nan 0.000 0.446 71 K N -0.181 120.203 120.400 -0.027 0.000 2.063 71 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 71 K C 2.212 178.799 176.600 -0.021 0.000 1.048 71 K CA 1.493 57.760 56.287 -0.034 0.000 0.928 71 K CB -0.196 32.227 32.500 -0.129 0.000 0.713 71 K HN 0.299 nan 8.250 nan 0.000 0.442 72 A N 1.221 124.012 122.820 -0.048 0.000 1.929 72 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 72 A C 2.125 179.759 177.584 0.083 0.000 1.176 72 A CA 1.211 53.233 52.037 -0.025 0.000 0.628 72 A CB -0.393 18.589 19.000 -0.030 0.000 0.816 72 A HN 0.160 nan 8.150 nan 0.000 0.444 73 M N -0.342 119.295 119.600 0.061 0.000 2.108 73 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 73 M C 2.480 178.843 176.300 0.105 0.000 1.066 73 M CA 1.595 56.934 55.300 0.065 0.000 1.107 73 M CB -0.641 31.979 32.600 0.033 0.000 1.356 73 M HN 0.478 nan 8.290 nan 0.000 0.406 74 A N -0.761 122.148 122.820 0.148 0.000 2.076 74 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 74 A C 1.291 178.954 177.584 0.132 0.000 1.160 74 A CA 1.358 53.480 52.037 0.142 0.000 0.653 74 A CB -0.788 18.313 19.000 0.168 0.000 0.801 74 A HN 0.544 nan 8.150 nan 0.000 0.455 75 Y N -0.625 119.670 120.300 -0.009 0.000 2.524 75 Y HA 0.391 4.941 4.550 -0.000 0.000 0.266 75 Y C 1.429 177.328 175.900 -0.002 0.000 1.180 75 Y CA -0.404 57.694 58.100 -0.004 0.000 1.244 75 Y CB -0.217 38.243 38.460 -0.001 0.000 1.125 75 Y HN 0.404 nan 8.280 nan 0.000 0.524 76 G N 1.227 110.095 108.800 0.113 0.000 2.643 76 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.280 76 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.280 76 G C -0.441 174.497 174.900 0.062 0.000 1.120 76 G CA -0.042 45.096 45.100 0.064 0.000 1.165 76 G HN 0.173 nan 8.290 nan 0.000 0.540 77 M N -0.353 119.279 119.600 0.054 0.000 2.654 77 M HA 0.761 5.241 4.480 -0.000 0.000 0.310 77 M C 0.955 177.268 176.300 0.022 0.000 1.211 77 M CA -0.313 55.008 55.300 0.037 0.000 0.947 77 M CB 1.540 34.159 32.600 0.032 0.000 1.647 77 M HN 0.362 nan 8.290 nan 0.000 0.481 78 Q N -0.214 119.594 119.800 0.013 0.000 2.170 78 Q HA 0.285 4.625 4.340 -0.000 0.000 0.165 78 Q C -0.663 175.337 176.000 0.000 0.000 0.599 78 Q CA -0.012 55.795 55.803 0.007 0.000 0.844 78 Q CB 0.615 29.357 28.738 0.007 0.000 1.139 78 Q HN 0.785 nan 8.270 nan 0.000 0.388 79 S N 1.030 116.729 115.700 -0.002 0.000 2.501 79 S HA 0.736 5.205 4.470 -0.000 0.000 0.301 79 S C -0.389 174.203 174.600 -0.013 0.000 1.096 79 S CA -0.599 57.596 58.200 -0.008 0.000 1.063 79 S CB 1.905 65.100 63.200 -0.008 0.000 1.042 79 S HN 0.294 nan 8.310 nan 0.000 0.494 80 V N -0.713 119.188 119.914 -0.022 0.000 2.808 80 V HA 0.641 4.761 4.120 -0.000 0.000 0.308 80 V C -1.473 174.591 176.094 -0.049 0.000 1.099 80 V CA -1.023 61.257 62.300 -0.034 0.000 0.920 80 V CB 1.403 33.208 31.823 -0.030 0.000 1.014 80 V HN 0.825 nan 8.190 nan 0.000 0.425 81 D N 2.494 122.851 120.400 -0.073 0.000 2.256 81 D HA 0.590 5.230 4.640 -0.000 0.000 0.250 81 D C -0.190 176.033 176.300 -0.129 0.000 1.093 81 D CA -0.094 53.852 54.000 -0.090 0.000 0.882 81 D CB 1.973 42.714 40.800 -0.098 0.000 1.185 81 D HN 0.644 nan 8.370 nan 0.000 0.437 82 V N 3.316 123.168 119.914 -0.103 0.000 2.481 82 V HA 0.480 4.600 4.120 -0.000 0.000 0.286 82 V C 0.174 176.193 176.094 -0.124 0.000 1.042 82 V CA -0.600 61.635 62.300 -0.108 0.000 0.928 82 V CB 1.086 32.875 31.823 -0.057 0.000 0.986 82 V HN 0.457 nan 8.190 nan 0.000 0.462 83 I N 4.768 125.245 120.570 -0.155 0.000 2.548 83 I HA 0.473 4.643 4.170 -0.000 0.000 0.287 83 I C -0.594 175.542 176.117 0.031 0.000 1.103 83 I CA -0.806 60.438 61.300 -0.093 0.000 1.049 83 I CB 2.298 40.173 38.000 -0.207 0.000 1.232 83 I HN 0.556 nan 8.210 nan 0.000 0.429 84 V N 3.606 123.543 119.914 0.038 0.000 2.630 84 V HA 0.732 4.852 4.120 -0.000 0.000 0.305 84 V C -0.479 175.631 176.094 0.027 0.000 1.046 84 V CA -0.557 61.767 62.300 0.041 0.000 0.934 84 V CB 1.908 33.739 31.823 0.013 0.000 1.003 84 V HN 0.810 nan 8.190 nan 0.000 0.451 85 R N 2.780 123.272 120.500 -0.014 0.000 2.569 85 R HA 0.690 5.030 4.340 -0.000 0.000 0.293 85 R C -0.103 176.105 176.300 -0.154 0.000 1.186 85 R CA 0.104 56.148 56.100 -0.093 0.000 0.956 85 R CB 1.667 31.858 30.300 -0.181 0.000 1.196 85 R HN 1.655 nan 8.270 nan 0.000 0.444 86 G N 0.033 108.780 108.800 -0.088 0.000 2.353 86 G HA2 -0.066 3.893 3.960 -0.000 0.000 0.424 86 G HA3 -0.066 3.893 3.960 -0.000 0.000 0.424 86 G C -0.219 174.648 174.900 -0.055 0.000 1.320 86 G CA -0.544 44.519 45.100 -0.062 0.000 0.995 86 G HN 0.284 nan 8.290 nan 0.000 0.580 87 T N 0.098 114.591 114.554 -0.101 0.000 3.262 87 T HA 0.495 4.844 4.350 -0.000 0.000 0.300 87 T C 1.168 175.638 174.700 -0.384 0.000 0.959 87 T CA 0.662 62.661 62.100 -0.168 0.000 0.936 87 T CB 0.604 69.419 68.868 -0.090 0.000 1.169 87 T HN 1.611 nan 8.240 nan 0.000 0.532 88 G N 1.105 109.705 108.800 -0.334 0.000 2.460 88 G HA2 0.339 4.298 3.960 -0.000 0.000 0.230 88 G HA3 0.339 4.298 3.960 -0.000 0.000 0.230 88 G C 1.200 175.926 174.900 -0.290 0.000 1.248 88 G CA 0.057 44.934 45.100 -0.371 0.000 0.863 88 G HN 0.353 nan 8.290 nan 0.000 0.549 89 A N 2.272 124.937 122.820 -0.259 0.000 1.837 89 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 89 A C 2.352 179.901 177.584 -0.058 0.000 1.210 89 A CA 2.011 53.975 52.037 -0.121 0.000 0.632 89 A CB -1.059 17.906 19.000 -0.058 0.000 0.843 89 A HN 1.579 nan 8.150 nan 0.000 0.448 90 G N -1.052 107.735 108.800 -0.023 0.000 3.392 90 G HA2 0.200 4.160 3.960 -0.000 0.000 0.247 90 G HA3 0.200 4.160 3.960 -0.000 0.000 0.247 90 G C 0.923 175.820 174.900 -0.004 0.000 1.161 90 G CA 0.207 45.310 45.100 0.005 0.000 1.739 90 G HN 0.479 nan 8.290 nan 0.000 0.619 91 R N -0.499 119.985 120.500 -0.027 0.000 2.200 91 R HA 0.040 4.380 4.340 -0.000 0.000 0.208 91 R C 1.695 177.990 176.300 -0.009 0.000 1.033 91 R CA 0.648 56.737 56.100 -0.018 0.000 1.000 91 R CB 0.254 30.528 30.300 -0.044 0.000 0.906 91 R HN 0.313 nan 8.270 nan 0.000 0.462 92 E N 0.219 120.413 120.200 -0.009 0.000 2.075 92 E HA -0.043 4.306 4.350 -0.000 0.000 0.190 92 E C 1.865 178.467 176.600 0.003 0.000 0.969 92 E CA 0.745 57.143 56.400 -0.003 0.000 0.815 92 E CB 0.055 29.753 29.700 -0.003 0.000 0.776 92 E HN 0.099 nan 8.360 nan 0.000 0.457 93 Q N 0.383 120.188 119.800 0.009 0.000 2.173 93 Q HA -0.227 4.113 4.340 -0.000 0.000 0.208 93 Q C 2.027 178.030 176.000 0.004 0.000 0.989 93 Q CA 1.545 57.355 55.803 0.013 0.000 0.872 93 Q CB -0.660 28.093 28.738 0.024 0.000 0.909 93 Q HN 0.305 nan 8.270 nan 0.000 0.420 94 A N 1.132 123.955 122.820 0.005 0.000 1.852 94 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 94 A C 2.181 179.765 177.584 0.001 0.000 1.215 94 A CA 1.803 53.843 52.037 0.004 0.000 0.641 94 A CB -1.011 17.998 19.000 0.016 0.000 0.838 94 A HN 0.337 nan 8.150 nan 0.000 0.450 95 I N -1.082 119.489 120.570 0.001 0.000 2.039 95 I HA -0.353 3.817 4.170 -0.000 0.000 0.233 95 I C 2.774 178.889 176.117 -0.004 0.000 1.040 95 I CA 2.145 63.443 61.300 -0.003 0.000 1.308 95 I CB -0.607 37.390 38.000 -0.004 0.000 1.035 95 I HN 0.323 nan 8.210 nan 0.000 0.392 96 R N 0.799 121.298 120.500 -0.002 0.000 2.159 96 R HA -0.271 4.069 4.340 -0.000 0.000 0.252 96 R C 2.350 178.649 176.300 -0.002 0.000 1.144 96 R CA 2.047 58.147 56.100 -0.000 0.000 0.961 96 R CB -0.847 29.456 30.300 0.004 0.000 0.877 96 R HN 0.529 nan 8.270 nan 0.000 0.444 97 A N 0.920 123.738 122.820 -0.003 0.000 1.902 97 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 97 A C 2.209 179.786 177.584 -0.012 0.000 1.181 97 A CA 1.184 53.215 52.037 -0.009 0.000 0.623 97 A CB -0.579 18.412 19.000 -0.016 0.000 0.818 97 A HN 0.224 nan 8.150 nan 0.000 0.443 98 L N -0.753 120.463 121.223 -0.011 0.000 2.081 98 L HA -0.303 4.037 4.340 -0.000 0.000 0.212 98 L C 2.960 179.824 176.870 -0.010 0.000 1.080 98 L CA 1.855 56.688 54.840 -0.012 0.000 0.754 98 L CB -0.634 41.418 42.059 -0.011 0.000 0.893 98 L HN 0.573 nan 8.230 nan 0.000 0.433 99 Q N -0.267 119.528 119.800 -0.008 0.000 1.993 99 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 99 Q C 1.290 177.287 176.000 -0.006 0.000 0.984 99 Q CA 1.382 57.181 55.803 -0.007 0.000 0.837 99 Q CB -0.161 28.574 28.738 -0.005 0.000 0.902 99 Q HN 0.497 nan 8.270 nan 0.000 0.423 100 A N 0.986 123.803 122.820 -0.005 0.000 3.052 100 A HA 0.121 4.440 4.320 -0.000 0.000 0.266 100 A C 0.697 178.277 177.584 -0.007 0.000 1.855 100 A CA 0.640 52.675 52.037 -0.004 0.000 1.473 100 A CB -0.527 18.472 19.000 -0.001 0.000 1.038 100 A HN 0.391 nan 8.150 nan 0.000 0.619 101 S N -1.724 113.971 115.700 -0.007 0.000 2.551 101 S HA 0.427 4.897 4.470 -0.000 0.000 0.276 101 S C 1.170 175.766 174.600 -0.008 0.000 1.051 101 S CA 0.792 58.985 58.200 -0.010 0.000 1.377 101 S CB -0.209 62.982 63.200 -0.014 0.000 1.208 101 S HN 2.036 nan 8.310 nan 0.000 0.656 102 G N 1.402 110.198 108.800 -0.006 0.000 2.307 102 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.210 102 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.210 102 G C -0.137 174.760 174.900 -0.004 0.000 1.005 102 G CA -0.072 45.025 45.100 -0.004 0.000 0.634 102 G HN 0.420 nan 8.290 nan 0.000 0.496 103 L N 1.425 122.644 121.223 -0.005 0.000 2.417 103 L HA 0.439 4.779 4.340 -0.000 0.000 0.268 103 L C 0.724 177.589 176.870 -0.008 0.000 1.158 103 L CA 0.283 55.119 54.840 -0.006 0.000 0.819 103 L CB 1.184 43.238 42.059 -0.009 0.000 1.112 103 L HN 0.433 nan 8.230 nan 0.000 0.458 104 Q N 2.090 121.886 119.800 -0.008 0.000 2.347 104 Q HA 0.359 4.699 4.340 -0.000 0.000 0.262 104 Q C -0.885 175.108 176.000 -0.013 0.000 0.980 104 Q CA -0.610 55.188 55.803 -0.009 0.000 0.867 104 Q CB 1.727 30.460 28.738 -0.007 0.000 1.242 104 Q HN 0.514 nan 8.270 nan 0.000 0.453 105 V N 2.402 122.307 119.914 -0.015 0.000 2.372 105 V HA 0.239 4.359 4.120 -0.000 0.000 0.261 105 V C 0.528 176.610 176.094 -0.020 0.000 1.055 105 V CA -0.264 62.023 62.300 -0.020 0.000 0.930 105 V CB 0.711 32.523 31.823 -0.019 0.000 1.031 105 V HN 0.780 nan 8.190 nan 0.000 0.479 106 K N 3.265 123.651 120.400 -0.024 0.000 2.296 106 K HA 0.113 4.433 4.320 -0.000 0.000 0.200 106 K C 0.473 177.059 176.600 -0.024 0.000 1.048 106 K CA 1.157 57.431 56.287 -0.022 0.000 0.966 106 K CB 0.124 32.610 32.500 -0.022 0.000 0.754 106 K HN 0.986 nan 8.250 nan 0.000 0.466 107 S N -0.123 115.559 115.700 -0.031 0.000 2.596 107 S HA 0.328 4.797 4.470 -0.000 0.000 0.305 107 S C -1.159 173.418 174.600 -0.038 0.000 1.086 107 S CA -1.143 57.039 58.200 -0.030 0.000 0.909 107 S CB 0.472 63.655 63.200 -0.029 0.000 1.106 107 S HN -0.067 nan 8.310 nan 0.000 0.450 108 I N 2.465 123.018 120.570 -0.029 0.000 2.385 108 I HA 0.725 4.895 4.170 -0.000 0.000 0.294 108 I C -0.334 175.768 176.117 -0.024 0.000 0.988 108 I CA -0.394 60.889 61.300 -0.028 0.000 1.265 108 I CB 1.540 39.529 38.000 -0.019 0.000 1.388 108 I HN 0.682 nan 8.210 nan 0.000 0.480 109 V N 3.897 123.796 119.914 -0.025 0.000 2.932 109 V HA 0.312 4.432 4.120 -0.000 0.000 0.307 109 V C -1.068 175.024 176.094 -0.004 0.000 1.147 109 V CA -0.933 61.359 62.300 -0.014 0.000 0.951 109 V CB 2.162 33.974 31.823 -0.017 0.000 1.031 109 V HN 0.726 nan 8.190 nan 0.000 0.426 110 D N 1.949 122.351 120.400 0.002 0.000 2.443 110 D HA 0.343 4.983 4.640 -0.000 0.000 0.221 110 D C -0.457 175.851 176.300 0.013 0.000 1.097 110 D CA -0.116 53.888 54.000 0.006 0.000 0.865 110 D CB 1.045 41.846 40.800 0.003 0.000 1.034 110 D HN 0.600 nan 8.370 nan 0.000 0.511 111 D N 3.370 123.784 120.400 0.023 0.000 3.133 111 D HA 0.117 4.756 4.640 -0.000 0.000 0.288 111 D C -0.700 175.605 176.300 0.008 0.000 1.346 111 D CA -0.412 53.605 54.000 0.028 0.000 0.934 111 D CB 0.034 40.871 40.800 0.061 0.000 1.042 111 D HN 0.178 nan 8.370 nan 0.000 0.506 112 T N 3.408 117.962 114.554 -0.001 0.000 2.761 112 T HA 0.292 4.642 4.350 -0.000 0.000 0.296 112 T C -2.194 172.500 174.700 -0.010 0.000 0.934 112 T CA -1.047 61.043 62.100 -0.016 0.000 1.091 112 T CB 1.318 70.179 68.868 -0.011 0.000 0.896 112 T HN 0.257 nan 8.240 nan 0.000 0.515 113 P HA 0.314 nan 4.420 nan 0.000 0.282 113 P C -0.898 176.391 177.300 -0.018 0.000 1.274 113 P CA -0.348 62.737 63.100 -0.025 0.000 0.770 113 P CB 0.978 32.655 31.700 -0.038 0.000 0.867 114 V N 5.976 125.879 119.914 -0.018 0.000 2.531 114 V HA 0.510 4.629 4.120 -0.000 0.000 0.301 114 V C -2.339 173.718 176.094 -0.062 0.000 1.034 114 V CA -2.288 60.011 62.300 -0.001 0.000 0.865 114 V CB 1.851 33.700 31.823 0.044 0.000 0.995 114 V HN 0.498 nan 8.190 nan 0.000 0.424 115 P HA 0.389 nan 4.420 nan 0.000 0.277 115 P C -0.914 176.389 177.300 0.005 0.000 1.240 115 P CA -0.189 62.839 63.100 -0.120 0.000 0.798 115 P CB 0.635 32.307 31.700 -0.046 0.000 0.979 116 H N 1.687 120.762 119.070 0.008 0.000 2.638 116 H HA 0.238 4.794 4.556 -0.000 0.000 0.232 116 H C 0.107 175.439 175.328 0.008 0.000 1.756 116 H CA -0.524 55.528 56.048 0.007 0.000 1.234 116 H CB -1.405 28.360 29.762 0.006 0.000 1.616 116 H HN 0.533 nan 8.280 nan 0.000 0.510 117 N N 0.520 119.280 118.700 0.101 0.000 2.681 117 N HA -0.125 4.615 4.740 -0.000 0.000 0.265 117 N C 0.913 176.446 175.510 0.038 0.000 1.157 117 N CA 0.318 53.403 53.050 0.058 0.000 0.674 117 N CB -0.454 38.065 38.487 0.053 0.000 0.887 117 N HN 0.668 nan 8.380 nan 0.000 0.557 118 G N 0.108 108.920 108.800 0.021 0.000 2.535 118 G HA2 0.141 4.100 3.960 -0.000 0.000 0.210 118 G HA3 0.141 4.100 3.960 -0.000 0.000 0.210 118 G C 0.589 175.494 174.900 0.008 0.000 1.593 118 G CA 0.794 45.898 45.100 0.006 0.000 0.948 118 G HN 0.538 nan 8.290 nan 0.000 0.476 119 C N -0.308 118.996 119.300 0.006 0.000 2.335 119 C HA 0.705 5.165 4.460 -0.000 0.000 0.363 119 C C 0.717 175.714 174.990 0.012 0.000 1.198 119 C CA -0.935 58.086 59.018 0.005 0.000 2.279 119 C CB 1.111 28.850 27.740 -0.001 0.000 2.334 119 C HN 0.651 nan 8.230 nan 0.000 0.559 120 R N 1.190 121.695 120.500 0.009 0.000 2.490 120 R HA 0.449 4.788 4.340 -0.000 0.000 0.278 120 R C -2.524 173.785 176.300 0.015 0.000 1.069 120 R CA -0.493 55.616 56.100 0.014 0.000 1.080 120 R CB 0.098 30.403 30.300 0.009 0.000 1.030 120 R HN 0.536 nan 8.270 nan 0.000 0.491 121 P HA 0.177 nan 4.420 nan 0.000 0.279 121 P C -1.225 176.079 177.300 0.007 0.000 1.252 121 P CA -0.515 62.608 63.100 0.038 0.000 0.811 121 P CB 0.671 32.432 31.700 0.101 0.000 1.035 122 K N 1.706 122.081 120.400 -0.043 0.000 2.379 122 K HA -0.006 4.314 4.320 -0.000 0.000 0.284 122 K C 1.336 177.922 176.600 -0.023 0.000 1.044 122 K CA -0.065 56.179 56.287 -0.073 0.000 0.974 122 K CB 0.428 32.824 32.500 -0.173 0.000 0.962 122 K HN 0.421 nan 8.250 nan 0.000 0.474 123 K N 3.602 123.999 120.400 -0.005 0.000 2.195 123 K HA -0.400 3.920 4.320 -0.000 0.000 0.216 123 K C 1.779 178.415 176.600 0.061 0.000 1.039 123 K CA 2.265 58.565 56.287 0.021 0.000 0.940 123 K CB -0.031 32.472 32.500 0.006 0.000 0.778 123 K HN 0.533 nan 8.250 nan 0.000 0.475 124 K N -0.673 119.764 120.400 0.061 0.000 2.044 124 K HA -0.187 4.132 4.320 -0.000 0.000 0.210 124 K C 1.946 178.747 176.600 0.335 0.000 1.049 124 K CA 1.993 58.373 56.287 0.155 0.000 0.927 124 K CB -0.196 32.386 32.500 0.137 0.000 0.713 124 K HN 0.190 nan 8.250 nan 0.000 0.443 125 F N 0.887 120.814 119.950 -0.038 0.000 2.615 125 F HA 0.097 4.624 4.527 -0.000 0.000 0.297 125 F C 2.480 178.263 175.800 -0.027 0.000 1.124 125 F CA 0.502 58.478 58.000 -0.040 0.000 1.451 125 F CB -0.364 38.617 39.000 -0.032 0.000 1.103 125 F HN 0.110 nan 8.300 nan 0.000 0.569 126 R N 0.821 121.425 120.500 0.174 0.000 2.093 126 R HA -0.097 4.243 4.340 -0.000 0.000 0.224 126 R C 2.043 178.372 176.300 0.049 0.000 1.101 126 R CA 0.864 57.017 56.100 0.089 0.000 0.979 126 R CB -0.021 30.317 30.300 0.063 0.000 0.877 126 R HN -0.098 nan 8.270 nan 0.000 0.441 127 K N 0.093 120.521 120.400 0.045 0.000 2.728 127 K HA -0.263 4.057 4.320 -0.000 0.000 0.202 127 K C 0.512 177.119 176.600 0.012 0.000 0.892 127 K CA 2.022 58.322 56.287 0.022 0.000 0.885 127 K CB -1.038 31.469 32.500 0.013 0.000 1.360 127 K HN 0.380 nan 8.250 nan 0.000 0.539 128 A N 1.565 124.389 122.820 0.007 0.000 2.252 128 A HA 0.352 4.672 4.320 -0.000 0.000 0.309 128 A C 0.217 177.805 177.584 0.008 0.000 1.285 128 A CA -0.202 51.836 52.037 0.002 0.000 0.900 128 A CB 0.973 19.968 19.000 -0.008 0.000 1.157 128 A HN 0.231 nan 8.150 nan 0.000 0.536 129 S N 0.000 115.705 115.700 0.008 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.206 58.200 0.010 0.000 1.107 129 S CB 0.000 63.206 63.200 0.009 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517