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 2uuc_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 0.000 176.439 176.600 -0.268 0.000 0.988 11 K CA 0.000 56.033 56.287 -0.423 0.000 0.838 11 K CB 0.000 32.373 32.500 -0.212 0.000 1.064 12 R N 0.917 121.330 120.500 -0.145 0.000 1.980 12 R HA 0.000 4.340 4.340 -0.000 0.000 0.055 12 R C -1.023 175.310 176.300 0.055 0.000 0.677 12 R CA 0.445 56.550 56.100 0.007 0.000 2.160 12 R CB 0.008 30.377 30.300 0.115 0.000 0.954 12 R HN 0.867 nan 8.270 nan 0.000 0.527 13 Q N 0.431 120.268 119.800 0.062 0.000 2.981 13 Q HA -0.129 4.211 4.340 -0.000 0.000 0.086 13 Q C 0.466 176.524 176.000 0.097 0.000 1.576 13 Q CA 1.204 57.054 55.803 0.079 0.000 0.394 13 Q CB -1.215 27.543 28.738 0.034 0.000 0.614 13 Q HN 0.236 nan 8.270 nan 0.000 0.320 14 V N 0.221 120.202 119.914 0.112 0.000 3.137 14 V HA 0.241 4.361 4.120 -0.000 0.000 0.236 14 V C 1.488 177.613 176.094 0.052 0.000 1.260 14 V CA 1.459 63.806 62.300 0.079 0.000 1.244 14 V CB 0.020 31.891 31.823 0.081 0.000 1.016 14 V HN 1.143 nan 8.190 nan 0.000 0.477 15 A N 1.049 123.902 122.820 0.054 0.000 4.414 15 A HA -0.251 4.069 4.320 -0.000 0.000 0.259 15 A C 0.829 178.425 177.584 0.020 0.000 0.774 15 A CA 1.711 53.769 52.037 0.034 0.000 1.184 15 A CB -1.947 17.070 19.000 0.028 0.000 1.070 15 A HN 1.713 nan 8.150 nan 0.000 0.747 16 S N -2.475 113.235 115.700 0.016 0.000 2.543 16 S HA 0.810 5.280 4.470 -0.000 0.000 0.273 16 S C -0.167 174.432 174.600 -0.001 0.000 1.152 16 S CA 0.537 58.739 58.200 0.003 0.000 0.910 16 S CB 1.299 64.500 63.200 0.002 0.000 1.105 16 S HN 2.402 nan 8.310 nan 0.000 0.465 17 G N 1.673 110.463 108.800 -0.016 0.000 2.500 17 G HA2 0.624 4.584 3.960 -0.000 0.000 0.299 17 G HA3 0.624 4.584 3.960 -0.000 0.000 0.299 17 G C -1.877 172.987 174.900 -0.059 0.000 1.242 17 G CA -1.003 44.083 45.100 -0.022 0.000 0.859 17 G HN 0.776 nan 8.290 nan 0.000 0.481 18 R N -0.648 119.805 120.500 -0.078 0.000 2.598 18 R HA 0.752 5.092 4.340 -0.000 0.000 0.279 18 R C -0.351 175.830 176.300 -0.199 0.000 0.984 18 R CA -0.108 55.866 56.100 -0.210 0.000 0.999 18 R CB 1.993 32.080 30.300 -0.355 0.000 1.114 18 R HN 0.776 nan 8.270 nan 0.000 0.493 19 A N 2.499 125.149 122.820 -0.282 0.000 2.363 19 A HA 0.436 4.756 4.320 -0.000 0.000 0.296 19 A C -1.493 175.967 177.584 -0.208 0.000 1.237 19 A CA -0.540 51.410 52.037 -0.145 0.000 0.773 19 A CB 0.337 19.289 19.000 -0.080 0.000 1.153 19 A HN 0.684 nan 8.150 nan 0.000 0.473 20 Y N 2.190 122.505 120.300 0.026 0.000 2.341 20 Y HA 0.498 5.048 4.550 -0.000 0.000 0.340 20 Y C 0.272 176.205 175.900 0.055 0.000 0.997 20 Y CA -0.229 57.893 58.100 0.036 0.000 1.149 20 Y CB 1.382 39.862 38.460 0.034 0.000 1.171 20 Y HN 0.506 nan 8.280 nan 0.000 0.494 21 I N 3.827 124.510 120.570 0.188 0.000 2.330 21 I HA 0.132 4.302 4.170 -0.000 0.000 0.289 21 I C -0.602 175.617 176.117 0.169 0.000 1.001 21 I CA -0.544 60.843 61.300 0.145 0.000 1.193 21 I CB 0.893 38.937 38.000 0.073 0.000 1.345 21 I HN 0.647 nan 8.210 nan 0.000 0.461 22 H N 6.521 125.635 119.070 0.074 0.000 2.700 22 H HA 0.622 5.178 4.556 -0.000 0.000 0.269 22 H C -0.274 175.076 175.328 0.038 0.000 1.222 22 H CA -0.456 55.622 56.048 0.051 0.000 1.254 22 H CB 0.634 30.415 29.762 0.032 0.000 1.413 22 H HN 0.716 nan 8.280 nan 0.000 0.507 23 A N 3.701 126.465 122.820 -0.093 0.000 2.302 23 A HA 0.656 4.976 4.320 -0.000 0.000 0.285 23 A C -0.308 177.187 177.584 -0.149 0.000 1.105 23 A CA 0.165 52.155 52.037 -0.078 0.000 0.816 23 A CB 0.459 19.405 19.000 -0.090 0.000 1.067 23 A HN 0.852 nan 8.150 nan 0.000 0.489 24 S N -0.581 115.086 115.700 -0.055 0.000 2.636 24 S HA 0.460 4.930 4.470 -0.000 0.000 0.266 24 S C -0.650 173.972 174.600 0.037 0.000 1.147 24 S CA -0.468 57.760 58.200 0.046 0.000 0.815 24 S CB 0.088 63.373 63.200 0.142 0.000 1.119 24 S HN 0.496 nan 8.310 nan 0.000 0.470 25 Y N 0.967 121.294 120.300 0.045 0.000 2.502 25 Y HA 0.380 4.930 4.550 -0.000 0.000 0.295 25 Y C 1.638 177.562 175.900 0.040 0.000 1.193 25 Y CA -0.110 58.011 58.100 0.034 0.000 1.295 25 Y CB -0.258 38.217 38.460 0.025 0.000 1.059 25 Y HN 0.576 nan 8.280 nan 0.000 0.514 26 N N -0.608 118.200 118.700 0.180 0.000 2.193 26 N HA 0.047 4.787 4.740 -0.000 0.000 0.210 26 N C -0.526 175.045 175.510 0.101 0.000 1.215 26 N CA 0.304 53.432 53.050 0.130 0.000 0.901 26 N CB 0.654 39.221 38.487 0.133 0.000 1.060 26 N HN 0.159 nan 8.380 nan 0.000 0.508 27 N N -0.922 117.840 118.700 0.103 0.000 3.521 27 N HA 0.146 4.886 4.740 -0.000 0.000 0.228 27 N C -1.816 173.761 175.510 0.112 0.000 1.328 27 N CA -0.013 53.098 53.050 0.102 0.000 0.907 27 N CB 0.996 39.554 38.487 0.119 0.000 1.487 27 N HN -0.254 nan 8.380 nan 0.000 0.503 28 T N 1.604 116.221 114.554 0.105 0.000 2.885 28 T HA 0.734 5.084 4.350 -0.000 0.000 0.285 28 T C -0.376 174.410 174.700 0.144 0.000 1.019 28 T CA -0.551 61.614 62.100 0.109 0.000 1.010 28 T CB 1.134 70.041 68.868 0.064 0.000 1.022 28 T HN 0.464 nan 8.240 nan 0.000 0.466 29 I N 1.514 122.187 120.570 0.171 0.000 2.611 29 I HA 0.554 4.724 4.170 -0.000 0.000 0.287 29 I C -1.796 174.430 176.117 0.182 0.000 1.184 29 I CA -0.819 60.587 61.300 0.177 0.000 1.054 29 I CB 1.120 39.195 38.000 0.125 0.000 1.257 29 I HN 0.366 nan 8.210 nan 0.000 0.435 30 V N 5.863 125.889 119.914 0.187 0.000 2.427 30 V HA 0.563 4.683 4.120 -0.000 0.000 0.286 30 V C 0.092 176.320 176.094 0.223 0.000 1.034 30 V CA -0.204 62.200 62.300 0.173 0.000 0.893 30 V CB 1.768 33.661 31.823 0.116 0.000 0.982 30 V HN 0.793 nan 8.190 nan 0.000 0.452 31 T N 6.162 120.844 114.554 0.214 0.000 2.847 31 T HA 0.592 4.942 4.350 -0.000 0.000 0.291 31 T C -0.380 174.446 174.700 0.211 0.000 0.998 31 T CA -0.163 62.072 62.100 0.226 0.000 0.967 31 T CB 0.826 69.783 68.868 0.148 0.000 0.954 31 T HN 0.372 nan 8.240 nan 0.000 0.441 32 I N 3.812 124.466 120.570 0.141 0.000 2.359 32 I HA 0.518 4.688 4.170 -0.000 0.000 0.294 32 I C 0.874 177.027 176.117 0.060 0.000 0.987 32 I CA -0.563 60.780 61.300 0.072 0.000 1.225 32 I CB 1.655 39.655 38.000 0.000 0.000 1.366 32 I HN 0.664 nan 8.210 nan 0.000 0.466 33 T N 0.818 115.417 114.554 0.075 0.000 2.831 33 T HA 0.474 4.824 4.350 -0.000 0.000 0.287 33 T C -0.661 174.058 174.700 0.033 0.000 1.070 33 T CA -0.959 61.183 62.100 0.070 0.000 1.010 33 T CB 1.899 70.866 68.868 0.165 0.000 1.264 33 T HN 0.549 nan 8.240 nan 0.000 0.532 34 D N -0.191 120.230 120.400 0.036 0.000 2.398 34 D HA 0.327 4.967 4.640 -0.000 0.000 0.247 34 D C -1.993 174.329 176.300 0.037 0.000 1.227 34 D CA -2.150 51.868 54.000 0.030 0.000 0.980 34 D CB -0.452 40.370 40.800 0.037 0.000 1.106 34 D HN 0.244 nan 8.370 nan 0.000 0.493 35 P HA -0.040 nan 4.420 nan 0.000 0.234 35 P C -0.266 177.057 177.300 0.037 0.000 1.162 35 P CA 0.960 64.074 63.100 0.024 0.000 0.759 35 P CB 0.147 31.857 31.700 0.017 0.000 0.813 36 D N -2.711 117.717 120.400 0.047 0.000 2.398 36 D HA 0.221 4.861 4.640 -0.000 0.000 0.210 36 D C 1.587 177.928 176.300 0.069 0.000 1.094 36 D CA 0.539 54.569 54.000 0.049 0.000 0.839 36 D CB -0.042 40.780 40.800 0.036 0.000 0.963 36 D HN 0.040 nan 8.370 nan 0.000 0.506 37 G N 0.793 109.657 108.800 0.106 0.000 2.175 37 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.244 37 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.244 37 G C 0.032 174.983 174.900 0.084 0.000 0.982 37 G CA -0.381 44.810 45.100 0.153 0.000 0.641 37 G HN 0.341 nan 8.290 nan 0.000 0.527 38 N N 3.073 121.806 118.700 0.055 0.000 2.442 38 N HA 0.468 5.208 4.740 -0.000 0.000 0.265 38 N C -2.157 173.376 175.510 0.038 0.000 1.138 38 N CA -0.815 52.254 53.050 0.031 0.000 0.956 38 N CB 1.221 39.726 38.487 0.029 0.000 1.067 38 N HN 0.220 nan 8.380 nan 0.000 0.474 39 P HA 0.007 nan 4.420 nan 0.000 0.268 39 P C 0.051 177.360 177.300 0.015 0.000 1.205 39 P CA 0.203 63.326 63.100 0.037 0.000 0.771 39 P CB 1.124 32.842 31.700 0.030 0.000 0.858 40 I N 0.908 121.452 120.570 -0.044 0.000 3.445 40 I HA 0.063 4.233 4.170 -0.000 0.000 0.288 40 I C 0.900 176.880 176.117 -0.228 0.000 1.198 40 I CA 0.902 62.072 61.300 -0.218 0.000 1.417 40 I CB 0.382 38.135 38.000 -0.412 0.000 1.205 40 I HN 0.465 nan 8.210 nan 0.000 0.448 41 T N -1.739 112.764 114.554 -0.085 0.000 2.749 41 T HA 0.381 4.731 4.350 -0.000 0.000 0.310 41 T C -1.889 172.909 174.700 0.164 0.000 1.496 41 T CA -0.813 61.281 62.100 -0.009 0.000 1.006 41 T CB 2.126 70.915 68.868 -0.130 0.000 1.457 41 T HN 0.309 nan 8.240 nan 0.000 0.497 42 W N -0.325 120.950 121.300 -0.042 0.000 3.066 42 W HA 0.792 5.452 4.660 -0.000 0.000 0.330 42 W C -1.630 174.879 176.519 -0.016 0.000 1.253 42 W CA -0.884 56.447 57.345 -0.023 0.000 1.187 42 W CB 0.816 30.263 29.460 -0.021 0.000 1.434 42 W HN 1.036 nan 8.180 nan 0.000 0.572 43 S N 0.725 116.515 115.700 0.150 0.000 2.776 43 S HA 0.851 5.321 4.470 -0.000 0.000 0.292 43 S C -0.884 173.852 174.600 0.227 0.000 1.187 43 S CA 0.260 58.419 58.200 -0.069 0.000 0.834 43 S CB 1.308 64.455 63.200 -0.089 0.000 1.199 43 S HN 1.443 nan 8.310 nan 0.000 0.514 44 S N -0.801 114.967 115.700 0.112 0.000 2.688 44 S HA 0.452 4.922 4.470 -0.000 0.000 0.266 44 S C 0.953 175.622 174.600 0.115 0.000 1.061 44 S CA -0.058 58.246 58.200 0.174 0.000 0.844 44 S CB 0.245 63.626 63.200 0.300 0.000 1.103 44 S HN 1.412 nan 8.310 nan 0.000 0.471 45 G N 0.493 109.375 108.800 0.136 0.000 2.442 45 G HA2 0.102 4.062 3.960 -0.000 0.000 0.219 45 G HA3 0.102 4.062 3.960 -0.000 0.000 0.219 45 G C 1.260 176.259 174.900 0.165 0.000 1.141 45 G CA 1.197 46.396 45.100 0.164 0.000 0.763 45 G HN 1.422 nan 8.290 nan 0.000 0.554 46 G N -0.121 108.762 108.800 0.138 0.000 2.430 46 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.216 46 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.216 46 G C 1.668 176.599 174.900 0.053 0.000 1.146 46 G CA 0.800 45.967 45.100 0.111 0.000 0.793 46 G HN 0.287 nan 8.290 nan 0.000 0.537 47 V N 1.242 121.173 119.914 0.030 0.000 2.568 47 V HA -0.080 4.040 4.120 -0.000 0.000 0.253 47 V C 1.457 177.491 176.094 -0.099 0.000 1.072 47 V CA 0.829 63.073 62.300 -0.093 0.000 1.084 47 V CB -0.366 31.307 31.823 -0.249 0.000 0.676 47 V HN 0.169 nan 8.190 nan 0.000 0.469 48 I N -0.961 119.567 120.570 -0.070 0.000 3.514 48 I HA 0.366 4.536 4.170 -0.000 0.000 0.300 48 I C 2.039 178.075 176.117 -0.136 0.000 1.194 48 I CA 0.408 61.634 61.300 -0.124 0.000 0.968 48 I CB -0.361 37.547 38.000 -0.154 0.000 1.418 48 I HN 0.143 nan 8.210 nan 0.000 0.614 49 G N 1.315 109.967 108.800 -0.247 0.000 2.529 49 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 49 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 49 G C 0.491 175.320 174.900 -0.118 0.000 1.177 49 G CA 0.519 45.483 45.100 -0.227 0.000 0.773 49 G HN 0.578 nan 8.290 nan 0.000 0.573 50 Y N 0.665 120.979 120.300 0.024 0.000 3.083 50 Y HA -0.069 4.481 4.550 -0.000 0.000 0.350 50 Y C 1.734 177.655 175.900 0.035 0.000 1.266 50 Y CA 0.602 58.724 58.100 0.035 0.000 1.594 50 Y CB 0.464 38.949 38.460 0.040 0.000 1.179 50 Y HN 0.121 nan 8.280 nan 0.000 0.602 51 K N 1.995 122.528 120.400 0.222 0.000 2.493 51 K HA 0.131 4.451 4.320 -0.000 0.000 0.201 51 K C 1.471 178.134 176.600 0.105 0.000 1.355 51 K CA 0.459 56.825 56.287 0.132 0.000 0.953 51 K CB 0.654 33.211 32.500 0.094 0.000 1.316 51 K HN 0.820 nan 8.250 nan 0.000 0.522 52 G N 0.967 109.826 108.800 0.098 0.000 3.287 52 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.172 52 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.172 52 G C 0.997 175.927 174.900 0.050 0.000 1.922 52 G CA 0.398 45.538 45.100 0.065 0.000 0.952 52 G HN 0.216 nan 8.290 nan 0.000 0.520 53 S N -0.296 115.421 115.700 0.028 0.000 2.558 53 S HA 0.085 4.555 4.470 -0.000 0.000 0.217 53 S C 1.827 176.406 174.600 -0.034 0.000 0.975 53 S CA 0.011 58.219 58.200 0.012 0.000 0.912 53 S CB 0.078 63.285 63.200 0.012 0.000 0.776 53 S HN 0.412 nan 8.310 nan 0.000 0.526 54 R N 1.491 121.947 120.500 -0.074 0.000 2.316 54 R HA 0.142 4.482 4.340 -0.000 0.000 0.202 54 R C 1.672 177.792 176.300 -0.300 0.000 1.029 54 R CA 0.594 56.534 56.100 -0.267 0.000 1.018 54 R CB -0.177 29.860 30.300 -0.439 0.000 0.888 54 R HN 0.468 nan 8.270 nan 0.000 0.471 55 K N -0.213 120.146 120.400 -0.067 0.000 2.228 55 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 55 K C 1.907 178.510 176.600 0.006 0.000 1.051 55 K CA 1.105 57.405 56.287 0.021 0.000 0.960 55 K CB 0.131 32.686 32.500 0.092 0.000 0.743 55 K HN 0.216 nan 8.250 nan 0.000 0.458 56 G N 1.105 109.901 108.800 -0.007 0.000 2.813 56 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.209 56 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.209 56 G C 0.358 175.239 174.900 -0.031 0.000 1.150 56 G CA -0.052 45.048 45.100 0.000 0.000 0.785 56 G HN 0.125 nan 8.290 nan 0.000 0.535 57 T N 2.798 117.313 114.554 -0.065 0.000 2.940 57 T HA 0.149 4.499 4.350 -0.000 0.000 0.309 57 T C -0.863 173.827 174.700 -0.016 0.000 1.056 57 T CA -0.630 61.433 62.100 -0.062 0.000 1.137 57 T CB 1.899 70.689 68.868 -0.130 0.000 0.976 57 T HN 0.023 nan 8.240 nan 0.000 0.547 58 P HA -0.170 nan 4.420 nan 0.000 0.217 58 P C 1.209 178.560 177.300 0.085 0.000 1.150 58 P CA 1.085 64.203 63.100 0.031 0.000 0.832 58 P CB -0.003 31.714 31.700 0.029 0.000 0.787 59 Y N 1.875 122.162 120.300 -0.021 0.000 2.097 59 Y HA -0.207 4.343 4.550 -0.000 0.000 0.282 59 Y C 2.678 178.626 175.900 0.080 0.000 1.152 59 Y CA 1.531 59.646 58.100 0.026 0.000 1.136 59 Y CB -1.384 37.093 38.460 0.027 0.000 0.975 59 Y HN -0.050 nan 8.280 nan 0.000 0.498 60 A N 0.656 123.491 122.820 0.024 0.000 1.881 60 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 60 A C 2.529 180.114 177.584 0.002 0.000 1.215 60 A CA 3.039 55.115 52.037 0.065 0.000 0.648 60 A CB -1.773 17.238 19.000 0.019 0.000 0.832 60 A HN 0.695 nan 8.150 nan 0.000 0.455 61 A N -0.846 121.975 122.820 0.002 0.000 1.870 61 A HA -0.364 3.956 4.320 -0.000 0.000 0.219 61 A C 2.224 179.791 177.584 -0.028 0.000 1.224 61 A CA 2.748 54.788 52.037 0.004 0.000 0.650 61 A CB -1.085 17.919 19.000 0.006 0.000 0.836 61 A HN 0.761 nan 8.150 nan 0.000 0.454 62 Q N -0.352 119.418 119.800 -0.050 0.000 2.028 62 Q HA -0.257 4.083 4.340 -0.000 0.000 0.213 62 Q C 2.032 177.961 176.000 -0.119 0.000 1.017 62 Q CA 2.523 58.283 55.803 -0.072 0.000 0.875 62 Q CB -0.437 28.264 28.738 -0.063 0.000 0.962 62 Q HN 0.678 nan 8.270 nan 0.000 0.413 63 L N 0.216 121.300 121.223 -0.231 0.000 1.971 63 L HA -0.258 4.082 4.340 -0.000 0.000 0.215 63 L C 2.739 179.546 176.870 -0.105 0.000 1.072 63 L CA 1.319 56.037 54.840 -0.203 0.000 0.758 63 L CB -1.059 40.833 42.059 -0.278 0.000 0.889 63 L HN 0.457 nan 8.230 nan 0.000 0.433 64 A N 0.114 122.895 122.820 -0.065 0.000 1.903 64 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 64 A C 2.526 180.100 177.584 -0.018 0.000 1.191 64 A CA 2.545 54.568 52.037 -0.024 0.000 0.638 64 A CB -0.983 18.035 19.000 0.029 0.000 0.823 64 A HN 0.488 nan 8.150 nan 0.000 0.451 65 A N -0.476 122.337 122.820 -0.012 0.000 1.858 65 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 65 A C 2.210 179.782 177.584 -0.019 0.000 1.190 65 A CA 1.583 53.618 52.037 -0.003 0.000 0.617 65 A CB -0.748 18.251 19.000 -0.001 0.000 0.827 65 A HN 0.499 nan 8.150 nan 0.000 0.443 66 L N -0.214 120.988 121.223 -0.035 0.000 2.043 66 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 66 L C 2.575 179.420 176.870 -0.041 0.000 1.075 66 L CA 1.919 56.737 54.840 -0.035 0.000 0.752 66 L CB -0.742 41.291 42.059 -0.043 0.000 0.891 66 L HN 0.586 nan 8.230 nan 0.000 0.432 67 D N 0.347 120.713 120.400 -0.057 0.000 2.116 67 D HA -0.243 4.397 4.640 -0.000 0.000 0.193 67 D C 2.076 178.337 176.300 -0.066 0.000 0.998 67 D CA 1.735 55.692 54.000 -0.071 0.000 0.836 67 D CB 0.293 41.035 40.800 -0.096 0.000 0.951 67 D HN 0.327 nan 8.370 nan 0.000 0.449 68 A N 1.172 123.960 122.820 -0.053 0.000 1.908 68 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 68 A C 2.522 180.086 177.584 -0.033 0.000 1.181 68 A CA 2.563 54.575 52.037 -0.042 0.000 0.627 68 A CB -0.963 18.038 19.000 0.001 0.000 0.818 68 A HN 0.388 nan 8.150 nan 0.000 0.445 69 A N -0.214 122.592 122.820 -0.023 0.000 1.892 69 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 69 A C 2.138 179.714 177.584 -0.013 0.000 1.188 69 A CA 2.036 54.062 52.037 -0.017 0.000 0.631 69 A CB -0.488 18.504 19.000 -0.013 0.000 0.822 69 A HN 0.570 nan 8.150 nan 0.000 0.447 70 K N -0.321 120.069 120.400 -0.016 0.000 1.985 70 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 70 K C 2.043 178.648 176.600 0.008 0.000 1.047 70 K CA 1.646 57.930 56.287 -0.005 0.000 0.932 70 K CB -0.258 32.233 32.500 -0.015 0.000 0.716 70 K HN 0.392 nan 8.250 nan 0.000 0.439 71 K N 0.372 120.765 120.400 -0.011 0.000 2.228 71 K HA -0.202 4.118 4.320 -0.000 0.000 0.205 71 K C 2.043 178.656 176.600 0.022 0.000 1.045 71 K CA 1.365 57.655 56.287 0.005 0.000 0.931 71 K CB -0.138 32.329 32.500 -0.055 0.000 0.727 71 K HN 0.201 nan 8.250 nan 0.000 0.458 72 A N 1.025 123.834 122.820 -0.018 0.000 1.878 72 A HA -0.062 4.258 4.320 -0.000 0.000 0.213 72 A C 2.078 179.700 177.584 0.064 0.000 1.192 72 A CA 0.708 52.719 52.037 -0.043 0.000 0.619 72 A CB -0.209 18.758 19.000 -0.055 0.000 0.837 72 A HN 0.065 nan 8.150 nan 0.000 0.446 73 M N 0.205 119.836 119.600 0.053 0.000 2.116 73 M HA -0.269 4.211 4.480 -0.000 0.000 0.255 73 M C 2.455 178.817 176.300 0.104 0.000 1.075 73 M CA 1.819 57.156 55.300 0.061 0.000 1.087 73 M CB -1.541 31.080 32.600 0.036 0.000 1.340 73 M HN 0.502 nan 8.290 nan 0.000 0.402 74 A N -0.514 122.391 122.820 0.141 0.000 1.958 74 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 74 A C 1.475 179.165 177.584 0.175 0.000 1.178 74 A CA 1.580 53.706 52.037 0.148 0.000 0.642 74 A CB -1.097 18.008 19.000 0.175 0.000 0.816 74 A HN 0.545 nan 8.150 nan 0.000 0.453 75 Y N -0.326 119.975 120.300 0.001 0.000 2.496 75 Y HA 0.364 4.914 4.550 -0.000 0.000 0.313 75 Y C 1.861 177.763 175.900 0.004 0.000 1.184 75 Y CA -0.158 57.945 58.100 0.005 0.000 1.275 75 Y CB -0.691 37.776 38.460 0.011 0.000 1.103 75 Y HN 0.459 nan 8.280 nan 0.000 0.513 76 G N -0.084 108.798 108.800 0.136 0.000 2.245 76 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.264 76 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.264 76 G C 0.603 175.544 174.900 0.068 0.000 0.985 76 G CA 0.214 45.361 45.100 0.079 0.000 0.625 76 G HN 0.338 nan 8.290 nan 0.000 0.536 77 M N 1.141 120.791 119.600 0.083 0.000 2.256 77 M HA 0.253 4.733 4.480 -0.000 0.000 0.392 77 M C 1.233 177.550 176.300 0.027 0.000 1.406 77 M CA 1.640 56.966 55.300 0.044 0.000 0.861 77 M CB 0.412 33.027 32.600 0.025 0.000 1.977 77 M HN 0.416 nan 8.290 nan 0.000 0.492 78 Q N 1.557 121.367 119.800 0.017 0.000 2.471 78 Q HA 0.241 4.581 4.340 -0.000 0.000 0.259 78 Q C -0.370 175.631 176.000 0.002 0.000 0.850 78 Q CA 0.381 56.190 55.803 0.010 0.000 0.981 78 Q CB 0.849 29.594 28.738 0.011 0.000 1.180 78 Q HN 0.873 nan 8.270 nan 0.000 0.571 79 S N -0.158 115.540 115.700 -0.002 0.000 2.569 79 S HA 0.810 5.280 4.470 -0.000 0.000 0.280 79 S C -0.637 173.953 174.600 -0.018 0.000 1.111 79 S CA -0.662 57.532 58.200 -0.009 0.000 0.887 79 S CB 2.177 65.372 63.200 -0.008 0.000 1.095 79 S HN 0.176 nan 8.310 nan 0.000 0.476 80 V N -1.628 118.269 119.914 -0.028 0.000 3.178 80 V HA 0.691 4.811 4.120 -0.000 0.000 0.302 80 V C -1.934 174.125 176.094 -0.059 0.000 1.262 80 V CA -0.944 61.329 62.300 -0.046 0.000 1.030 80 V CB 1.886 33.678 31.823 -0.052 0.000 1.074 80 V HN 0.850 nan 8.190 nan 0.000 0.438 81 D N 1.634 121.982 120.400 -0.086 0.000 2.193 81 D HA 0.655 5.295 4.640 -0.000 0.000 0.244 81 D C -0.247 175.963 176.300 -0.150 0.000 1.064 81 D CA 0.008 53.948 54.000 -0.100 0.000 0.845 81 D CB 2.033 42.772 40.800 -0.102 0.000 1.148 81 D HN 0.641 nan 8.370 nan 0.000 0.464 82 V N 2.739 122.581 119.914 -0.119 0.000 2.539 82 V HA 0.476 4.596 4.120 -0.000 0.000 0.292 82 V C 0.142 176.154 176.094 -0.137 0.000 1.045 82 V CA -0.719 61.503 62.300 -0.130 0.000 0.945 82 V CB 1.411 33.193 31.823 -0.069 0.000 0.993 82 V HN 0.318 nan 8.190 nan 0.000 0.464 83 I N 3.790 124.263 120.570 -0.162 0.000 2.478 83 I HA 0.439 4.609 4.170 -0.000 0.000 0.287 83 I C -0.381 175.754 176.117 0.030 0.000 1.042 83 I CA -0.151 61.105 61.300 -0.074 0.000 1.067 83 I CB 2.064 39.995 38.000 -0.116 0.000 1.233 83 I HN 0.341 nan 8.210 nan 0.000 0.431 84 V N 6.681 126.616 119.914 0.035 0.000 2.398 84 V HA 0.610 4.730 4.120 -0.000 0.000 0.286 84 V C 0.053 176.171 176.094 0.041 0.000 1.026 84 V CA -0.732 61.592 62.300 0.038 0.000 0.868 84 V CB 1.449 33.278 31.823 0.011 0.000 0.982 84 V HN 0.581 nan 8.190 nan 0.000 0.443 85 R N 2.818 123.336 120.500 0.030 0.000 2.532 85 R HA 0.726 5.066 4.340 -0.000 0.000 0.297 85 R C 0.114 176.343 176.300 -0.117 0.000 0.984 85 R CA -0.100 55.991 56.100 -0.015 0.000 0.884 85 R CB 2.112 32.425 30.300 0.020 0.000 1.182 85 R HN 1.177 nan 8.270 nan 0.000 0.442 86 G N 0.331 109.072 108.800 -0.098 0.000 2.479 86 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 86 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 86 G C -0.055 174.808 174.900 -0.061 0.000 1.295 86 G CA -0.268 44.763 45.100 -0.116 0.000 0.922 86 G HN 0.557 nan 8.290 nan 0.000 0.582 87 T N -1.843 112.684 114.554 -0.044 0.000 3.337 87 T HA 0.620 4.970 4.350 -0.000 0.000 0.299 87 T C 1.196 175.701 174.700 -0.325 0.000 0.998 87 T CA 1.078 63.131 62.100 -0.078 0.000 0.948 87 T CB 0.514 69.413 68.868 0.051 0.000 1.170 87 T HN 1.934 nan 8.240 nan 0.000 0.508 88 G N 1.296 109.871 108.800 -0.376 0.000 2.716 88 G HA2 0.525 4.485 3.960 -0.000 0.000 0.251 88 G HA3 0.525 4.485 3.960 -0.000 0.000 0.251 88 G C 0.432 175.069 174.900 -0.438 0.000 1.224 88 G CA -0.309 44.408 45.100 -0.638 0.000 0.891 88 G HN 0.738 nan 8.290 nan 0.000 0.561 89 A N -1.234 121.349 122.820 -0.394 0.000 2.366 89 A HA 0.554 4.874 4.320 -0.000 0.000 0.250 89 A C 1.776 179.288 177.584 -0.120 0.000 1.099 89 A CA 0.943 52.858 52.037 -0.204 0.000 0.794 89 A CB -0.489 18.430 19.000 -0.136 0.000 1.056 89 A HN 2.570 nan 8.150 nan 0.000 0.499 90 G N -0.501 108.258 108.800 -0.068 0.000 2.269 90 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.277 90 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.277 90 G C 1.188 176.068 174.900 -0.034 0.000 1.008 90 G CA 1.031 46.111 45.100 -0.033 0.000 0.774 90 G HN 0.921 nan 8.290 nan 0.000 0.511 91 R N 0.352 120.818 120.500 -0.056 0.000 2.066 91 R HA 0.033 4.373 4.340 -0.000 0.000 0.224 91 R C 2.048 178.333 176.300 -0.025 0.000 1.122 91 R CA 1.765 57.839 56.100 -0.045 0.000 0.974 91 R CB -0.241 30.017 30.300 -0.072 0.000 0.871 91 R HN 0.355 nan 8.270 nan 0.000 0.435 92 E N 0.472 120.656 120.200 -0.027 0.000 2.347 92 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 92 E C 1.762 178.359 176.600 -0.006 0.000 1.008 92 E CA 0.646 57.037 56.400 -0.015 0.000 0.852 92 E CB 0.133 29.824 29.700 -0.016 0.000 0.783 92 E HN 0.215 nan 8.360 nan 0.000 0.505 93 Q N -0.882 118.916 119.800 -0.004 0.000 2.212 93 Q HA 0.111 4.451 4.340 -0.000 0.000 0.199 93 Q C 1.919 177.923 176.000 0.006 0.000 0.950 93 Q CA 1.143 56.950 55.803 0.008 0.000 0.863 93 Q CB -0.051 28.697 28.738 0.017 0.000 0.944 93 Q HN 0.326 nan 8.270 nan 0.000 0.465 94 A N 0.783 123.605 122.820 0.003 0.000 1.969 94 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 94 A C 1.951 179.537 177.584 0.004 0.000 1.169 94 A CA 0.784 52.825 52.037 0.006 0.000 0.635 94 A CB -0.332 18.678 19.000 0.016 0.000 0.810 94 A HN 0.244 nan 8.150 nan 0.000 0.445 95 I N -0.532 120.038 120.570 0.001 0.000 2.072 95 I HA -0.202 3.968 4.170 -0.000 0.000 0.235 95 I C 2.491 178.607 176.117 -0.002 0.000 1.058 95 I CA 1.725 63.023 61.300 -0.003 0.000 1.320 95 I CB -1.492 36.505 38.000 -0.005 0.000 1.047 95 I HN 0.286 nan 8.210 nan 0.000 0.397 96 R N 0.783 121.283 120.500 0.001 0.000 2.134 96 R HA -0.237 4.103 4.340 -0.000 0.000 0.248 96 R C 2.391 178.694 176.300 0.005 0.000 1.143 96 R CA 2.304 58.406 56.100 0.005 0.000 0.957 96 R CB -0.592 29.714 30.300 0.010 0.000 0.867 96 R HN 0.502 nan 8.270 nan 0.000 0.441 97 A N 0.329 123.152 122.820 0.005 0.000 1.851 97 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 97 A C 2.193 179.776 177.584 -0.001 0.000 1.195 97 A CA 1.612 53.651 52.037 0.003 0.000 0.622 97 A CB -0.769 18.229 19.000 -0.003 0.000 0.831 97 A HN 0.324 nan 8.150 nan 0.000 0.444 98 L N -0.744 120.477 121.223 -0.003 0.000 2.081 98 L HA -0.314 4.026 4.340 -0.000 0.000 0.212 98 L C 2.945 179.811 176.870 -0.006 0.000 1.080 98 L CA 1.874 56.710 54.840 -0.007 0.000 0.754 98 L CB -0.765 41.288 42.059 -0.010 0.000 0.893 98 L HN 0.550 nan 8.230 nan 0.000 0.433 99 Q N -0.287 119.510 119.800 -0.005 0.000 2.096 99 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 99 Q C 1.930 177.929 176.000 -0.002 0.000 0.982 99 Q CA 1.699 57.499 55.803 -0.004 0.000 0.850 99 Q CB -0.236 28.500 28.738 -0.003 0.000 0.901 99 Q HN 0.552 nan 8.270 nan 0.000 0.422 100 A N 0.849 123.670 122.820 0.001 0.000 2.327 100 A HA 0.051 4.371 4.320 -0.000 0.000 0.228 100 A C 1.341 178.926 177.584 0.002 0.000 1.275 100 A CA 0.330 52.369 52.037 0.003 0.000 0.875 100 A CB -0.050 18.955 19.000 0.007 0.000 0.925 100 A HN 0.280 nan 8.150 nan 0.000 0.493 101 S N -1.946 113.753 115.700 -0.001 0.000 2.573 101 S HA 0.429 4.899 4.470 -0.000 0.000 0.244 101 S C 1.403 176.002 174.600 -0.002 0.000 0.984 101 S CA 0.780 58.978 58.200 -0.003 0.000 1.001 101 S CB -0.447 62.749 63.200 -0.006 0.000 0.788 101 S HN 1.683 nan 8.310 nan 0.000 0.456 102 G N 1.726 110.526 108.800 -0.000 0.000 2.779 102 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.230 102 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.230 102 G C 0.107 175.007 174.900 0.000 0.000 1.243 102 G CA 0.310 45.411 45.100 0.001 0.000 0.769 102 G HN 0.592 nan 8.290 nan 0.000 0.516 103 L N 1.701 122.923 121.223 -0.002 0.000 2.499 103 L HA 0.224 4.564 4.340 -0.000 0.000 0.273 103 L C 1.105 177.971 176.870 -0.007 0.000 1.195 103 L CA 0.026 54.863 54.840 -0.004 0.000 0.882 103 L CB 0.850 42.904 42.059 -0.009 0.000 1.133 103 L HN 0.516 nan 8.230 nan 0.000 0.483 104 Q N 2.876 122.672 119.800 -0.007 0.000 2.295 104 Q HA 0.207 4.547 4.340 -0.000 0.000 0.259 104 Q C -0.969 175.022 176.000 -0.014 0.000 0.976 104 Q CA -0.592 55.206 55.803 -0.008 0.000 0.923 104 Q CB 1.315 30.049 28.738 -0.006 0.000 1.185 104 Q HN 0.453 nan 8.270 nan 0.000 0.410 105 V N 6.831 126.736 119.914 -0.015 0.000 2.352 105 V HA 0.010 4.130 4.120 -0.000 0.000 0.253 105 V C 1.053 177.135 176.094 -0.020 0.000 1.083 105 V CA -0.174 62.114 62.300 -0.021 0.000 0.993 105 V CB 0.614 32.426 31.823 -0.019 0.000 1.111 105 V HN 0.777 nan 8.190 nan 0.000 0.490 106 K N 2.793 123.179 120.400 -0.024 0.000 2.097 106 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 106 K C 0.786 177.373 176.600 -0.022 0.000 1.049 106 K CA 1.167 57.441 56.287 -0.022 0.000 0.933 106 K CB 0.020 32.505 32.500 -0.024 0.000 0.717 106 K HN 0.868 nan 8.250 nan 0.000 0.442 107 S N -0.959 114.723 115.700 -0.029 0.000 2.675 107 S HA 0.383 4.853 4.470 -0.000 0.000 0.297 107 S C -0.866 173.713 174.600 -0.035 0.000 1.035 107 S CA -1.166 57.018 58.200 -0.027 0.000 0.852 107 S CB 0.397 63.583 63.200 -0.024 0.000 1.051 107 S HN -0.088 nan 8.310 nan 0.000 0.451 108 I N 1.390 121.944 120.570 -0.027 0.000 2.797 108 I HA 0.826 4.996 4.170 -0.000 0.000 0.310 108 I C -0.293 175.810 176.117 -0.023 0.000 0.990 108 I CA -0.687 60.597 61.300 -0.028 0.000 1.228 108 I CB 1.647 39.636 38.000 -0.018 0.000 1.406 108 I HN 0.690 nan 8.210 nan 0.000 0.534 109 V N 3.284 123.186 119.914 -0.020 0.000 2.781 109 V HA 0.167 4.287 4.120 -0.000 0.000 0.289 109 V C -1.146 174.950 176.094 0.003 0.000 1.275 109 V CA -0.923 61.372 62.300 -0.009 0.000 0.936 109 V CB 1.861 33.677 31.823 -0.011 0.000 1.074 109 V HN 0.751 nan 8.190 nan 0.000 0.444 110 D N 3.301 123.707 120.400 0.009 0.000 2.264 110 D HA 0.312 4.952 4.640 -0.000 0.000 0.250 110 D C -0.688 175.628 176.300 0.027 0.000 1.113 110 D CA 0.114 54.124 54.000 0.017 0.000 0.871 110 D CB 1.954 42.762 40.800 0.013 0.000 1.167 110 D HN 0.723 nan 8.370 nan 0.000 0.447 111 D N 2.526 122.949 120.400 0.038 0.000 2.908 111 D HA 0.077 4.717 4.640 -0.000 0.000 0.361 111 D C -0.796 175.528 176.300 0.040 0.000 1.416 111 D CA -0.321 53.707 54.000 0.046 0.000 0.796 111 D CB 0.295 41.136 40.800 0.068 0.000 1.185 111 D HN 0.076 nan 8.370 nan 0.000 0.451 112 T N 2.977 117.548 114.554 0.027 0.000 2.888 112 T HA 0.228 4.578 4.350 -0.000 0.000 0.301 112 T C -2.077 172.631 174.700 0.013 0.000 1.001 112 T CA -0.643 61.466 62.100 0.014 0.000 1.147 112 T CB 1.036 69.909 68.868 0.008 0.000 0.931 112 T HN 0.255 nan 8.240 nan 0.000 0.541 113 P HA 0.380 nan 4.420 nan 0.000 0.271 113 P C -0.998 176.296 177.300 -0.010 0.000 1.218 113 P CA -0.402 62.691 63.100 -0.011 0.000 0.780 113 P CB 0.958 32.645 31.700 -0.023 0.000 0.901 114 V N 3.512 123.413 119.914 -0.022 0.000 2.777 114 V HA 0.511 4.631 4.120 -0.000 0.000 0.306 114 V C -2.619 173.437 176.094 -0.064 0.000 1.112 114 V CA -1.702 60.595 62.300 -0.005 0.000 0.917 114 V CB 2.030 33.882 31.823 0.048 0.000 1.018 114 V HN 0.595 nan 8.190 nan 0.000 0.426 115 P HA 0.542 nan 4.420 nan 0.000 0.280 115 P C -0.841 176.471 177.300 0.020 0.000 1.272 115 P CA -0.285 62.744 63.100 -0.119 0.000 0.819 115 P CB 0.896 32.559 31.700 -0.061 0.000 1.122 116 H N 0.499 119.569 119.070 -0.000 0.000 2.577 116 H HA 0.242 4.798 4.556 -0.000 0.000 0.306 116 H C -0.153 175.176 175.328 0.000 0.000 1.109 116 H CA -0.563 55.485 56.048 0.001 0.000 1.063 116 H CB -1.155 28.607 29.762 0.001 0.000 1.535 116 H HN 0.433 nan 8.280 nan 0.000 0.532 117 N N 0.406 119.162 118.700 0.093 0.000 2.606 117 N HA -0.108 4.632 4.740 -0.000 0.000 0.274 117 N C 0.749 176.275 175.510 0.026 0.000 1.242 117 N CA 0.662 53.741 53.050 0.048 0.000 0.648 117 N CB -0.766 37.751 38.487 0.050 0.000 0.904 117 N HN 0.637 nan 8.380 nan 0.000 0.550 118 G N -0.258 108.544 108.800 0.003 0.000 2.764 118 G HA2 0.179 4.139 3.960 -0.000 0.000 0.218 118 G HA3 0.179 4.139 3.960 -0.000 0.000 0.218 118 G C 0.364 175.256 174.900 -0.012 0.000 1.304 118 G CA 0.503 45.599 45.100 -0.008 0.000 0.847 118 G HN 0.536 nan 8.290 nan 0.000 0.610 119 C N 0.928 120.215 119.300 -0.023 0.000 2.365 119 C HA 0.672 5.132 4.460 -0.000 0.000 0.351 119 C C 0.708 175.685 174.990 -0.022 0.000 1.240 119 C CA -0.997 58.005 59.018 -0.025 0.000 2.062 119 C CB 0.898 28.614 27.740 -0.039 0.000 2.387 119 C HN 0.540 nan 8.230 nan 0.000 0.537 120 R N 2.509 122.999 120.500 -0.016 0.000 2.502 120 R HA 0.185 4.525 4.340 -0.000 0.000 0.292 120 R C -2.171 174.118 176.300 -0.018 0.000 0.998 120 R CA -0.283 55.812 56.100 -0.008 0.000 1.056 120 R CB 0.046 30.344 30.300 -0.004 0.000 0.939 120 R HN 0.514 nan 8.270 nan 0.000 0.411 121 P HA 0.062 nan 4.420 nan 0.000 0.274 121 P C -0.845 176.457 177.300 0.003 0.000 1.256 121 P CA -0.373 62.714 63.100 -0.022 0.000 0.795 121 P CB 0.563 32.286 31.700 0.039 0.000 1.038 122 K N 1.239 121.629 120.400 -0.017 0.000 2.380 122 K HA -0.019 4.301 4.320 -0.000 0.000 0.267 122 K C 1.442 178.124 176.600 0.137 0.000 0.990 122 K CA -0.196 56.122 56.287 0.051 0.000 0.946 122 K CB 0.346 32.883 32.500 0.061 0.000 0.937 122 K HN 0.369 nan 8.250 nan 0.000 0.491 123 K N 2.983 123.439 120.400 0.094 0.000 2.127 123 K HA -0.256 4.064 4.320 -0.000 0.000 0.208 123 K C 1.603 178.264 176.600 0.100 0.000 1.047 123 K CA 1.763 58.096 56.287 0.077 0.000 0.927 123 K CB 0.022 32.551 32.500 0.048 0.000 0.716 123 K HN 0.474 nan 8.250 nan 0.000 0.450 124 K N -0.405 120.093 120.400 0.164 0.000 2.209 124 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 124 K C 0.254 176.854 176.600 0.000 0.000 1.048 124 K CA 0.891 57.233 56.287 0.091 0.000 0.940 124 K CB 0.039 32.612 32.500 0.123 0.000 0.729 124 K HN 0.033 nan 8.250 nan 0.000 0.451 125 F N 1.210 121.141 119.950 -0.033 0.000 2.963 125 F HA 0.348 4.875 4.527 -0.000 0.000 0.321 125 F C -0.211 175.574 175.800 -0.026 0.000 1.234 125 F CA -0.465 57.513 58.000 -0.036 0.000 1.296 125 F CB 0.487 39.466 39.000 -0.035 0.000 0.981 125 F HN -0.278 nan 8.300 nan 0.000 0.507 126 R N 0.989 121.551 120.500 0.104 0.000 2.494 126 R HA 0.721 5.061 4.340 -0.000 0.000 0.305 126 R C -0.813 175.503 176.300 0.027 0.000 0.959 126 R CA -1.077 55.062 56.100 0.065 0.000 0.864 126 R CB 1.990 32.324 30.300 0.056 0.000 1.159 126 R HN -0.043 nan 8.270 nan 0.000 0.446 127 K N 0.399 120.814 120.400 0.026 0.000 5.401 127 K HA 0.279 4.599 4.320 -0.000 0.000 0.689 127 K C -1.908 174.701 176.600 0.016 0.000 1.151 127 K CA 0.174 56.468 56.287 0.013 0.000 0.948 127 K CB 0.133 32.632 32.500 -0.001 0.000 1.242 127 K HN 0.718 nan 8.250 nan 0.000 0.544 128 A N 0.778 123.605 122.820 0.012 0.000 4.208 128 A HA 0.938 5.258 4.320 -0.000 0.000 0.243 128 A C -0.082 177.507 177.584 0.009 0.000 0.946 128 A CA 0.725 52.770 52.037 0.014 0.000 0.652 128 A CB 0.608 19.619 19.000 0.018 0.000 1.617 128 A HN 1.973 nan 8.150 nan 0.000 0.824 129 S N 0.000 115.706 115.700 0.010 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.204 58.200 0.007 0.000 1.107 129 S CB 0.000 63.203 63.200 0.005 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517