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 3d5c_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 0.000 176.671 176.600 0.119 0.000 0.988 11 K CA 0.000 56.389 56.287 0.170 0.000 0.838 11 K CB 0.000 32.551 32.500 0.086 0.000 1.064 12 R N 1.349 121.929 120.500 0.134 0.000 2.519 12 R HA 0.286 4.626 4.340 -0.000 0.000 0.244 12 R C -0.905 175.472 176.300 0.129 0.000 1.241 12 R CA 0.008 56.160 56.100 0.087 0.000 1.120 12 R CB 0.718 31.057 30.300 0.066 0.000 1.333 12 R HN -0.127 nan 8.270 nan 0.000 0.587 13 Q N 0.725 120.571 119.800 0.076 0.000 2.397 13 Q HA 0.268 4.608 4.340 -0.000 0.000 0.260 13 Q C -1.469 174.568 176.000 0.062 0.000 1.002 13 Q CA -0.481 55.372 55.803 0.083 0.000 0.716 13 Q CB 2.109 30.860 28.738 0.022 0.000 1.258 13 Q HN 0.427 nan 8.270 nan 0.000 0.477 14 V N -1.066 118.891 119.914 0.072 0.000 2.628 14 V HA 0.911 5.031 4.120 -0.000 0.000 0.306 14 V C 0.616 176.732 176.094 0.036 0.000 1.045 14 V CA -0.391 61.935 62.300 0.042 0.000 0.905 14 V CB 1.656 33.498 31.823 0.032 0.000 0.997 14 V HN 0.680 nan 8.190 nan 0.000 0.436 15 A N 2.659 125.492 122.820 0.022 0.000 1.930 15 A HA 0.115 4.435 4.320 -0.000 0.000 0.215 15 A C 1.622 179.210 177.584 0.006 0.000 1.176 15 A CA 1.295 53.341 52.037 0.015 0.000 0.632 15 A CB -0.378 18.628 19.000 0.010 0.000 0.819 15 A HN 1.106 nan 8.150 nan 0.000 0.445 16 S N 0.065 115.766 115.700 0.002 0.000 2.430 16 S HA 0.492 4.962 4.470 -0.000 0.000 0.282 16 S C 0.409 174.999 174.600 -0.015 0.000 1.186 16 S CA 0.047 58.242 58.200 -0.008 0.000 1.060 16 S CB -0.071 63.126 63.200 -0.007 0.000 0.966 16 S HN 0.657 nan 8.310 nan 0.000 0.501 17 G N 3.183 111.966 108.800 -0.029 0.000 3.209 17 G HA2 0.732 4.692 3.960 -0.000 0.000 0.236 17 G HA3 0.732 4.692 3.960 -0.000 0.000 0.236 17 G C -1.091 173.760 174.900 -0.082 0.000 1.329 17 G CA -0.928 44.144 45.100 -0.047 0.000 1.015 17 G HN 0.709 nan 8.290 nan 0.000 0.571 18 R N -1.137 119.290 120.500 -0.121 0.000 2.603 18 R HA 0.536 4.876 4.340 -0.000 0.000 0.280 18 R C -1.319 174.814 176.300 -0.279 0.000 1.185 18 R CA -0.450 55.518 56.100 -0.220 0.000 1.039 18 R CB 1.315 31.449 30.300 -0.277 0.000 1.247 18 R HN 0.840 nan 8.270 nan 0.000 0.413 19 A N 4.747 127.415 122.820 -0.253 0.000 2.249 19 A HA 0.463 4.783 4.320 -0.000 0.000 0.314 19 A C -1.361 176.114 177.584 -0.182 0.000 1.290 19 A CA -0.348 51.591 52.037 -0.163 0.000 0.893 19 A CB 0.286 19.246 19.000 -0.067 0.000 1.165 19 A HN 0.703 nan 8.150 nan 0.000 0.530 20 Y N 1.916 122.232 120.300 0.027 0.000 2.320 20 Y HA 0.486 5.036 4.550 -0.000 0.000 0.334 20 Y C -0.229 175.699 175.900 0.047 0.000 1.055 20 Y CA -0.486 57.634 58.100 0.033 0.000 1.143 20 Y CB 1.612 40.091 38.460 0.031 0.000 1.193 20 Y HN 0.507 nan 8.280 nan 0.000 0.477 21 I N 3.252 123.962 120.570 0.232 0.000 2.382 21 I HA 0.120 4.290 4.170 -0.000 0.000 0.285 21 I C -0.677 175.521 176.117 0.135 0.000 1.007 21 I CA -0.533 60.855 61.300 0.146 0.000 1.142 21 I CB 0.937 38.986 38.000 0.082 0.000 1.289 21 I HN 0.526 nan 8.210 nan 0.000 0.453 22 H N 6.030 125.123 119.070 0.038 0.000 2.685 22 H HA 0.741 5.297 4.556 -0.000 0.000 0.286 22 H C -0.354 174.971 175.328 -0.005 0.000 1.102 22 H CA -0.532 55.519 56.048 0.005 0.000 1.254 22 H CB 0.750 30.503 29.762 -0.015 0.000 1.397 22 H HN 0.691 nan 8.280 nan 0.000 0.473 23 A N 4.513 127.185 122.820 -0.247 0.000 2.269 23 A HA 0.445 4.765 4.320 -0.000 0.000 0.302 23 A C 0.140 177.541 177.584 -0.305 0.000 1.266 23 A CA -0.231 51.683 52.037 -0.204 0.000 0.894 23 A CB 0.606 19.502 19.000 -0.174 0.000 1.147 23 A HN 0.677 nan 8.150 nan 0.000 0.537 24 S N 1.068 116.668 115.700 -0.166 0.000 2.694 24 S HA 0.688 5.158 4.470 -0.000 0.000 0.286 24 S C 0.263 174.733 174.600 -0.215 0.000 1.080 24 S CA -0.164 57.989 58.200 -0.079 0.000 0.953 24 S CB 0.368 63.663 63.200 0.159 0.000 1.313 24 S HN 0.581 nan 8.310 nan 0.000 0.555 25 Y N 0.158 120.483 120.300 0.042 0.000 2.638 25 Y HA 0.385 4.935 4.550 -0.000 0.000 0.275 25 Y C 1.617 177.535 175.900 0.030 0.000 1.122 25 Y CA -0.078 58.040 58.100 0.029 0.000 1.266 25 Y CB -0.207 38.270 38.460 0.029 0.000 1.317 25 Y HN 0.446 nan 8.280 nan 0.000 0.501 26 N N 0.005 118.830 118.700 0.210 0.000 2.336 26 N HA 0.096 4.836 4.740 -0.000 0.000 0.189 26 N C -0.246 175.325 175.510 0.101 0.000 1.113 26 N CA 0.246 53.373 53.050 0.129 0.000 0.858 26 N CB 0.290 38.847 38.487 0.116 0.000 0.970 26 N HN 0.212 nan 8.380 nan 0.000 0.471 27 N N -1.642 117.119 118.700 0.102 0.000 3.501 27 N HA 0.280 5.020 4.740 -0.000 0.000 0.235 27 N C -2.100 173.461 175.510 0.084 0.000 1.442 27 N CA -0.381 52.724 53.050 0.091 0.000 0.872 27 N CB 0.741 39.288 38.487 0.101 0.000 1.414 27 N HN -0.159 nan 8.380 nan 0.000 0.485 28 T N 0.951 115.558 114.554 0.088 0.000 3.071 28 T HA 0.616 4.966 4.350 -0.000 0.000 0.311 28 T C -1.017 173.748 174.700 0.109 0.000 1.042 28 T CA -0.384 61.767 62.100 0.085 0.000 1.028 28 T CB 0.441 69.332 68.868 0.038 0.000 1.068 28 T HN 0.594 nan 8.240 nan 0.000 0.451 29 I N 1.329 121.983 120.570 0.141 0.000 2.740 29 I HA 0.945 5.115 4.170 -0.000 0.000 0.303 29 I C -0.766 175.436 176.117 0.142 0.000 1.044 29 I CA -1.246 60.132 61.300 0.130 0.000 1.064 29 I CB 2.067 40.106 38.000 0.065 0.000 1.249 29 I HN 0.484 nan 8.210 nan 0.000 0.433 30 V N 1.342 121.348 119.914 0.152 0.000 2.808 30 V HA 0.863 4.983 4.120 -0.000 0.000 0.308 30 V C -0.543 175.666 176.094 0.191 0.000 1.099 30 V CA -0.234 62.157 62.300 0.152 0.000 0.920 30 V CB 1.000 32.888 31.823 0.109 0.000 1.014 30 V HN 1.112 nan 8.190 nan 0.000 0.425 31 T N 4.883 119.552 114.554 0.192 0.000 2.912 31 T HA 0.726 5.076 4.350 -0.000 0.000 0.299 31 T C -1.040 173.746 174.700 0.143 0.000 1.052 31 T CA -0.529 61.699 62.100 0.214 0.000 0.996 31 T CB 1.356 70.355 68.868 0.219 0.000 1.070 31 T HN 0.706 nan 8.240 nan 0.000 0.465 32 I N 3.580 124.202 120.570 0.086 0.000 2.437 32 I HA 0.566 4.736 4.170 -0.000 0.000 0.298 32 I C 0.681 176.795 176.117 -0.005 0.000 0.984 32 I CA -0.469 60.832 61.300 0.002 0.000 1.214 32 I CB 1.354 39.330 38.000 -0.039 0.000 1.365 32 I HN 0.732 nan 8.210 nan 0.000 0.469 33 T N 3.642 118.169 114.554 -0.044 0.000 2.894 33 T HA 0.390 4.740 4.350 -0.000 0.000 0.309 33 T C -1.011 173.661 174.700 -0.048 0.000 1.208 33 T CA -0.698 61.389 62.100 -0.022 0.000 1.016 33 T CB 1.537 70.433 68.868 0.046 0.000 1.192 33 T HN 0.686 nan 8.240 nan 0.000 0.491 34 D N 2.678 123.064 120.400 -0.023 0.000 2.377 34 D HA 0.293 4.933 4.640 -0.000 0.000 0.245 34 D C -1.979 174.312 176.300 -0.014 0.000 1.196 34 D CA -2.002 51.987 54.000 -0.017 0.000 0.962 34 D CB 0.067 40.867 40.800 -0.000 0.000 1.127 34 D HN 0.234 nan 8.370 nan 0.000 0.471 35 P HA -0.013 nan 4.420 nan 0.000 0.236 35 P C -0.097 177.209 177.300 0.009 0.000 1.172 35 P CA 0.771 63.867 63.100 -0.008 0.000 0.759 35 P CB 0.172 31.869 31.700 -0.005 0.000 0.843 36 D N -2.033 118.376 120.400 0.015 0.000 2.380 36 D HA 0.161 4.801 4.640 -0.000 0.000 0.212 36 D C 1.746 178.068 176.300 0.038 0.000 1.021 36 D CA 1.038 55.053 54.000 0.024 0.000 0.884 36 D CB -0.107 40.706 40.800 0.021 0.000 1.001 36 D HN 0.155 nan 8.370 nan 0.000 0.506 37 G N 0.458 109.288 108.800 0.049 0.000 2.205 37 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.180 37 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.180 37 G C -0.005 174.945 174.900 0.082 0.000 1.004 37 G CA -0.566 44.587 45.100 0.088 0.000 0.670 37 G HN 0.279 nan 8.290 nan 0.000 0.496 38 N N 2.104 120.835 118.700 0.051 0.000 2.472 38 N HA 0.441 5.181 4.740 -0.000 0.000 0.277 38 N C -2.687 172.845 175.510 0.037 0.000 1.081 38 N CA -1.491 51.584 53.050 0.042 0.000 0.973 38 N CB 1.548 40.052 38.487 0.028 0.000 1.105 38 N HN 0.064 nan 8.380 nan 0.000 0.470 39 P HA 0.027 nan 4.420 nan 0.000 0.269 39 P C 0.145 177.437 177.300 -0.014 0.000 1.217 39 P CA -0.023 63.109 63.100 0.053 0.000 0.783 39 P CB 0.912 32.669 31.700 0.093 0.000 0.898 40 I N -1.685 118.846 120.570 -0.064 0.000 3.878 40 I HA 0.203 4.373 4.170 -0.000 0.000 0.273 40 I C 0.407 176.356 176.117 -0.280 0.000 1.165 40 I CA 0.982 62.126 61.300 -0.260 0.000 1.360 40 I CB -0.454 37.339 38.000 -0.346 0.000 1.539 40 I HN 0.256 nan 8.210 nan 0.000 0.447 41 T N 2.535 117.000 114.554 -0.148 0.000 2.957 41 T HA 0.438 4.788 4.350 -0.000 0.000 0.336 41 T C -1.565 173.132 174.700 -0.005 0.000 1.462 41 T CA -0.628 61.373 62.100 -0.164 0.000 1.073 41 T CB 2.479 71.210 68.868 -0.228 0.000 1.319 41 T HN 0.332 nan 8.240 nan 0.000 0.485 42 W N 0.183 121.460 121.300 -0.038 0.000 3.055 42 W HA 0.877 5.537 4.660 0.000 0.000 0.340 42 W C -0.822 175.689 176.519 -0.013 0.000 1.180 42 W CA -1.133 56.202 57.345 -0.018 0.000 1.077 42 W CB 1.115 30.568 29.460 -0.012 0.000 1.479 42 W HN 0.849 nan 8.180 nan 0.000 0.593 43 S N 0.378 116.360 115.700 0.470 0.000 2.611 43 S HA 0.615 5.085 4.470 -0.000 0.000 0.270 43 S C -1.013 173.762 174.600 0.292 0.000 1.131 43 S CA 0.257 58.637 58.200 0.299 0.000 0.826 43 S CB 0.959 64.204 63.200 0.075 0.000 1.095 43 S HN 1.308 nan 8.310 nan 0.000 0.461 44 S N 0.844 116.674 115.700 0.216 0.000 2.694 44 S HA 0.612 5.082 4.470 -0.000 0.000 0.273 44 S C 1.207 175.885 174.600 0.130 0.000 1.180 44 S CA -0.016 58.279 58.200 0.159 0.000 0.864 44 S CB 0.260 63.555 63.200 0.158 0.000 1.198 44 S HN 1.634 nan 8.310 nan 0.000 0.499 45 G N 0.830 109.712 108.800 0.137 0.000 2.514 45 G HA2 0.045 4.005 3.960 -0.000 0.000 0.217 45 G HA3 0.045 4.005 3.960 -0.000 0.000 0.217 45 G C 1.447 176.444 174.900 0.161 0.000 1.198 45 G CA 1.252 46.463 45.100 0.185 0.000 0.780 45 G HN 1.438 nan 8.290 nan 0.000 0.565 46 G N 0.061 108.946 108.800 0.141 0.000 2.432 46 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.219 46 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.219 46 G C 1.772 176.722 174.900 0.083 0.000 1.135 46 G CA 1.183 46.349 45.100 0.111 0.000 0.767 46 G HN 0.364 nan 8.290 nan 0.000 0.550 47 V N 1.426 121.412 119.914 0.120 0.000 2.469 47 V HA -0.180 3.940 4.120 -0.000 0.000 0.251 47 V C 2.709 178.802 176.094 -0.001 0.000 1.064 47 V CA 1.084 63.443 62.300 0.098 0.000 1.066 47 V CB -0.368 31.551 31.823 0.161 0.000 0.667 47 V HN 0.280 nan 8.190 nan 0.000 0.461 48 I N 0.341 120.893 120.570 -0.029 0.000 2.130 48 I HA 0.110 4.280 4.170 -0.000 0.000 0.234 48 I C 1.585 177.594 176.117 -0.179 0.000 1.067 48 I CA 2.100 63.324 61.300 -0.126 0.000 1.339 48 I CB -1.226 36.660 38.000 -0.191 0.000 1.073 48 I HN 0.488 nan 8.210 nan 0.000 0.405 49 G N -0.531 108.127 108.800 -0.237 0.000 3.669 49 G HA2 0.072 4.032 3.960 -0.000 0.000 0.230 49 G HA3 0.072 4.032 3.960 -0.000 0.000 0.230 49 G C -0.696 174.056 174.900 -0.248 0.000 2.671 49 G CA -0.581 44.392 45.100 -0.212 0.000 0.975 49 G HN 0.176 nan 8.290 nan 0.000 0.448 50 Y N -0.017 120.304 120.300 0.036 0.000 2.686 50 Y HA 0.746 5.296 4.550 -0.000 0.000 0.330 50 Y C 0.385 176.309 175.900 0.041 0.000 1.082 50 Y CA -1.171 56.954 58.100 0.041 0.000 1.158 50 Y CB 2.026 40.512 38.460 0.043 0.000 1.333 50 Y HN -0.093 nan 8.280 nan 0.000 0.519 51 K N 0.654 121.207 120.400 0.254 0.000 2.613 51 K HA 0.402 4.722 4.320 -0.000 0.000 0.248 51 K C 0.112 176.767 176.600 0.091 0.000 0.959 51 K CA 0.024 56.393 56.287 0.137 0.000 0.855 51 K CB 1.837 34.402 32.500 0.108 0.000 1.143 51 K HN 0.906 nan 8.250 nan 0.000 0.437 52 G N 2.069 110.916 108.800 0.080 0.000 2.815 52 G HA2 -0.475 3.485 3.960 -0.000 0.000 0.326 52 G HA3 -0.475 3.485 3.960 -0.000 0.000 0.326 52 G C 1.207 176.133 174.900 0.043 0.000 1.191 52 G CA 1.080 46.215 45.100 0.058 0.000 0.965 52 G HN 0.651 nan 8.290 nan 0.000 0.564 53 S N 1.109 116.823 115.700 0.022 0.000 2.359 53 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 53 S C 2.210 176.781 174.600 -0.049 0.000 1.035 53 S CA 2.093 60.293 58.200 -0.000 0.000 1.018 53 S CB -0.453 62.742 63.200 -0.007 0.000 0.876 53 S HN 0.765 nan 8.310 nan 0.000 0.448 54 R N 2.062 122.505 120.500 -0.095 0.000 2.103 54 R HA -0.018 4.322 4.340 -0.000 0.000 0.242 54 R C 2.227 178.360 176.300 -0.279 0.000 1.142 54 R CA 1.443 57.355 56.100 -0.314 0.000 0.960 54 R CB -0.720 29.359 30.300 -0.368 0.000 0.858 54 R HN 0.571 nan 8.270 nan 0.000 0.439 55 K N -0.094 120.296 120.400 -0.016 0.000 2.209 55 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 55 K C 2.056 178.686 176.600 0.050 0.000 1.048 55 K CA 1.273 57.617 56.287 0.096 0.000 0.940 55 K CB -0.173 32.404 32.500 0.128 0.000 0.729 55 K HN 0.328 nan 8.250 nan 0.000 0.451 56 G N 1.018 109.828 108.800 0.016 0.000 2.712 56 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.212 56 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.212 56 G C 0.431 175.325 174.900 -0.010 0.000 1.142 56 G CA -0.021 45.090 45.100 0.017 0.000 0.789 56 G HN 0.148 nan 8.290 nan 0.000 0.535 57 T N 2.925 117.454 114.554 -0.043 0.000 2.946 57 T HA 0.106 4.456 4.350 -0.000 0.000 0.312 57 T C -0.811 173.896 174.700 0.012 0.000 1.066 57 T CA -0.438 61.641 62.100 -0.035 0.000 1.138 57 T CB 1.767 70.577 68.868 -0.097 0.000 1.014 57 T HN 0.057 nan 8.240 nan 0.000 0.544 58 P HA -0.174 nan 4.420 nan 0.000 0.215 58 P C 1.323 178.679 177.300 0.094 0.000 1.153 58 P CA 1.204 64.332 63.100 0.048 0.000 0.853 58 P CB -0.087 31.642 31.700 0.048 0.000 0.788 59 Y N 1.387 121.694 120.300 0.011 0.000 2.256 59 Y HA -0.114 4.436 4.550 -0.000 0.000 0.288 59 Y C 2.426 178.385 175.900 0.099 0.000 1.155 59 Y CA 1.210 59.336 58.100 0.044 0.000 1.203 59 Y CB -1.130 37.353 38.460 0.039 0.000 0.980 59 Y HN -0.065 nan 8.280 nan 0.000 0.530 60 A N 0.626 123.436 122.820 -0.017 0.000 1.855 60 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 60 A C 2.506 180.075 177.584 -0.025 0.000 1.191 60 A CA 1.848 53.900 52.037 0.024 0.000 0.613 60 A CB -1.559 17.530 19.000 0.149 0.000 0.829 60 A HN 0.582 nan 8.150 nan 0.000 0.442 61 A N -0.561 122.260 122.820 0.002 0.000 1.948 61 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 61 A C 2.206 179.779 177.584 -0.019 0.000 1.177 61 A CA 2.083 54.124 52.037 0.006 0.000 0.636 61 A CB -0.669 18.338 19.000 0.013 0.000 0.815 61 A HN 0.730 nan 8.150 nan 0.000 0.449 62 Q N -0.211 119.561 119.800 -0.047 0.000 1.975 62 Q HA -0.177 4.163 4.340 -0.000 0.000 0.205 62 Q C 2.048 177.990 176.000 -0.097 0.000 0.990 62 Q CA 1.918 57.689 55.803 -0.053 0.000 0.845 62 Q CB -0.328 28.396 28.738 -0.023 0.000 0.913 62 Q HN 0.658 nan 8.270 nan 0.000 0.420 63 L N 0.438 121.530 121.223 -0.219 0.000 2.081 63 L HA -0.218 4.121 4.340 -0.000 0.000 0.212 63 L C 2.647 179.459 176.870 -0.096 0.000 1.080 63 L CA 1.170 55.896 54.840 -0.191 0.000 0.754 63 L CB -0.741 41.136 42.059 -0.303 0.000 0.893 63 L HN 0.362 nan 8.230 nan 0.000 0.433 64 A N 0.020 122.802 122.820 -0.063 0.000 1.898 64 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 64 A C 2.565 180.149 177.584 -0.000 0.000 1.181 64 A CA 1.483 53.512 52.037 -0.013 0.000 0.620 64 A CB -0.632 18.386 19.000 0.030 0.000 0.819 64 A HN 0.378 nan 8.150 nan 0.000 0.442 65 A N -0.217 122.602 122.820 -0.001 0.000 1.933 65 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 65 A C 2.150 179.732 177.584 -0.002 0.000 1.175 65 A CA 1.458 53.499 52.037 0.008 0.000 0.628 65 A CB -0.525 18.480 19.000 0.008 0.000 0.814 65 A HN 0.476 nan 8.150 nan 0.000 0.444 66 L N -0.752 120.462 121.223 -0.015 0.000 2.044 66 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 66 L C 2.501 179.360 176.870 -0.019 0.000 1.075 66 L CA 1.551 56.382 54.840 -0.015 0.000 0.747 66 L CB -0.671 41.377 42.059 -0.018 0.000 0.903 66 L HN 0.456 nan 8.230 nan 0.000 0.435 67 D N 0.748 121.130 120.400 -0.030 0.000 2.123 67 D HA -0.212 4.428 4.640 -0.000 0.000 0.196 67 D C 2.088 178.366 176.300 -0.037 0.000 0.992 67 D CA 1.599 55.576 54.000 -0.039 0.000 0.833 67 D CB 0.332 41.100 40.800 -0.054 0.000 0.954 67 D HN 0.260 nan 8.370 nan 0.000 0.455 68 A N 1.001 123.807 122.820 -0.024 0.000 1.908 68 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 68 A C 2.455 180.029 177.584 -0.017 0.000 1.181 68 A CA 2.630 54.657 52.037 -0.018 0.000 0.627 68 A CB -0.849 18.162 19.000 0.018 0.000 0.818 68 A HN 0.367 nan 8.150 nan 0.000 0.445 69 A N -0.440 122.374 122.820 -0.009 0.000 1.929 69 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 69 A C 2.040 179.623 177.584 -0.001 0.000 1.176 69 A CA 2.175 54.209 52.037 -0.005 0.000 0.628 69 A CB -0.394 18.605 19.000 -0.002 0.000 0.816 69 A HN 0.470 nan 8.150 nan 0.000 0.444 70 K N 0.480 120.875 120.400 -0.008 0.000 2.044 70 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 70 K C 1.799 178.402 176.600 0.005 0.000 1.049 70 K CA 2.195 58.478 56.287 -0.006 0.000 0.927 70 K CB -0.217 32.272 32.500 -0.017 0.000 0.713 70 K HN 0.493 nan 8.250 nan 0.000 0.443 71 K N -0.747 119.652 120.400 -0.002 0.000 2.243 71 K HA 0.105 4.425 4.320 -0.000 0.000 0.201 71 K C 2.059 178.702 176.600 0.072 0.000 1.051 71 K CA 0.714 57.016 56.287 0.025 0.000 0.970 71 K CB 0.049 32.530 32.500 -0.031 0.000 0.755 71 K HN 0.197 nan 8.250 nan 0.000 0.465 72 A N 1.552 124.385 122.820 0.021 0.000 1.873 72 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 72 A C 2.068 179.698 177.584 0.077 0.000 1.186 72 A CA 1.277 53.325 52.037 0.018 0.000 0.616 72 A CB -0.426 18.567 19.000 -0.012 0.000 0.823 72 A HN 0.154 nan 8.150 nan 0.000 0.442 73 M N -0.264 119.368 119.600 0.053 0.000 2.549 73 M HA -0.063 4.417 4.480 -0.000 0.000 0.260 73 M C 2.143 178.481 176.300 0.064 0.000 1.076 73 M CA 0.816 56.146 55.300 0.049 0.000 1.090 73 M CB -0.230 32.385 32.600 0.024 0.000 1.418 73 M HN 0.508 nan 8.290 nan 0.000 0.486 74 A N -0.869 122.010 122.820 0.098 0.000 2.016 74 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 74 A C 1.095 178.705 177.584 0.043 0.000 1.162 74 A CA 0.924 53.001 52.037 0.066 0.000 0.662 74 A CB -0.511 18.532 19.000 0.071 0.000 0.812 74 A HN 0.480 nan 8.150 nan 0.000 0.450 75 Y N 0.281 120.570 120.300 -0.019 0.000 2.547 75 Y HA 0.362 4.912 4.550 -0.000 0.000 0.325 75 Y C 1.608 177.501 175.900 -0.012 0.000 1.165 75 Y CA -0.221 57.870 58.100 -0.015 0.000 1.300 75 Y CB -0.542 37.910 38.460 -0.013 0.000 1.126 75 Y HN 0.405 nan 8.280 nan 0.000 0.513 76 G N 0.485 109.334 108.800 0.082 0.000 2.249 76 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.273 76 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.273 76 G C 0.206 175.137 174.900 0.052 0.000 1.036 76 G CA 0.200 45.328 45.100 0.047 0.000 0.824 76 G HN 0.277 nan 8.290 nan 0.000 0.504 77 M N -0.466 119.172 119.600 0.063 0.000 2.241 77 M HA 0.577 5.057 4.480 -0.000 0.000 0.335 77 M C 1.132 177.444 176.300 0.021 0.000 1.122 77 M CA 0.634 55.957 55.300 0.039 0.000 1.164 77 M CB 0.917 33.538 32.600 0.034 0.000 1.459 77 M HN 0.327 nan 8.290 nan 0.000 0.461 78 Q N 0.363 120.169 119.800 0.010 0.000 2.232 78 Q HA 0.192 4.532 4.340 -0.000 0.000 0.167 78 Q C -0.558 175.440 176.000 -0.003 0.000 0.632 78 Q CA 0.232 56.037 55.803 0.004 0.000 0.873 78 Q CB 0.465 29.206 28.738 0.005 0.000 1.172 78 Q HN 0.789 nan 8.270 nan 0.000 0.381 79 S N 1.901 117.598 115.700 -0.006 0.000 2.434 79 S HA 0.524 4.994 4.470 -0.000 0.000 0.318 79 S C -0.071 174.515 174.600 -0.023 0.000 1.062 79 S CA -0.710 57.482 58.200 -0.012 0.000 1.116 79 S CB 0.648 63.842 63.200 -0.010 0.000 0.977 79 S HN 0.200 nan 8.310 nan 0.000 0.480 80 V N -0.046 119.851 119.914 -0.029 0.000 2.427 80 V HA 0.555 4.674 4.120 -0.000 0.000 0.286 80 V C -0.776 175.283 176.094 -0.058 0.000 1.034 80 V CA -0.868 61.403 62.300 -0.048 0.000 0.893 80 V CB 1.079 32.874 31.823 -0.047 0.000 0.982 80 V HN 0.643 nan 8.190 nan 0.000 0.452 81 D N 4.082 124.431 120.400 -0.085 0.000 2.522 81 D HA 0.290 4.930 4.640 -0.000 0.000 0.218 81 D C 0.195 176.423 176.300 -0.120 0.000 1.149 81 D CA -0.065 53.882 54.000 -0.088 0.000 0.981 81 D CB 0.950 41.697 40.800 -0.090 0.000 1.041 81 D HN 0.462 nan 8.370 nan 0.000 0.518 82 V N 2.646 122.512 119.914 -0.080 0.000 2.540 82 V HA 0.050 4.170 4.120 -0.000 0.000 0.297 82 V C 0.754 176.819 176.094 -0.047 0.000 1.024 82 V CA 0.243 62.501 62.300 -0.070 0.000 1.105 82 V CB 0.140 31.946 31.823 -0.030 0.000 0.938 82 V HN 0.344 nan 8.190 nan 0.000 0.482 83 I N 6.012 126.561 120.570 -0.036 0.000 2.478 83 I HA 0.467 4.637 4.170 -0.000 0.000 0.287 83 I C -0.303 175.914 176.117 0.166 0.000 1.042 83 I CA -0.755 60.590 61.300 0.075 0.000 1.067 83 I CB 2.087 40.175 38.000 0.147 0.000 1.233 83 I HN 0.495 nan 8.210 nan 0.000 0.431 84 V N 3.542 123.521 119.914 0.108 0.000 2.850 84 V HA 0.749 4.869 4.120 -0.000 0.000 0.315 84 V C -0.383 175.746 176.094 0.059 0.000 1.064 84 V CA -0.622 61.728 62.300 0.084 0.000 0.979 84 V CB 1.991 33.835 31.823 0.034 0.000 1.039 84 V HN 0.805 nan 8.190 nan 0.000 0.452 85 R N 1.024 121.534 120.500 0.016 0.000 2.668 85 R HA 0.695 5.035 4.340 -0.000 0.000 0.272 85 R C -0.198 176.020 176.300 -0.137 0.000 1.019 85 R CA -0.290 55.790 56.100 -0.035 0.000 0.894 85 R CB 2.043 32.336 30.300 -0.012 0.000 1.228 85 R HN 1.886 nan 8.270 nan 0.000 0.460 86 G N 1.045 109.765 108.800 -0.134 0.000 3.137 86 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.686 86 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.686 86 G C -0.502 174.310 174.900 -0.147 0.000 0.988 86 G CA -0.706 44.288 45.100 -0.176 0.000 0.789 86 G HN 0.456 nan 8.290 nan 0.000 0.544 87 T N 2.879 117.374 114.554 -0.098 0.000 3.414 87 T HA 0.568 4.918 4.350 -0.000 0.000 0.304 87 T C 1.063 175.612 174.700 -0.252 0.000 1.241 87 T CA 0.600 62.637 62.100 -0.105 0.000 1.076 87 T CB 0.688 69.544 68.868 -0.020 0.000 1.134 87 T HN 1.259 nan 8.240 nan 0.000 0.759 88 G N 0.677 109.286 108.800 -0.319 0.000 2.537 88 G HA2 0.602 4.562 3.960 -0.000 0.000 0.323 88 G HA3 0.602 4.562 3.960 -0.000 0.000 0.323 88 G C -0.151 174.587 174.900 -0.270 0.000 1.207 88 G CA -1.130 43.676 45.100 -0.490 0.000 0.976 88 G HN 0.600 nan 8.290 nan 0.000 0.487 89 A N -0.091 122.581 122.820 -0.248 0.000 3.026 89 A HA 0.554 4.874 4.320 -0.000 0.000 0.272 89 A C 1.202 178.738 177.584 -0.079 0.000 1.782 89 A CA 0.558 52.525 52.037 -0.117 0.000 1.451 89 A CB -0.917 18.038 19.000 -0.075 0.000 1.081 89 A HN 1.877 nan 8.150 nan 0.000 0.611 90 G N 0.271 109.028 108.800 -0.072 0.000 4.449 90 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.195 90 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.195 90 G C 1.024 175.905 174.900 -0.031 0.000 0.806 90 G CA 0.356 45.433 45.100 -0.038 0.000 0.774 90 G HN 0.562 nan 8.290 nan 0.000 0.508 91 R N 1.274 121.746 120.500 -0.046 0.000 2.113 91 R HA -0.173 4.167 4.340 -0.000 0.000 0.231 91 R C 2.447 178.740 176.300 -0.013 0.000 1.129 91 R CA 2.906 58.986 56.100 -0.032 0.000 0.915 91 R CB -0.170 30.107 30.300 -0.039 0.000 0.837 91 R HN 0.339 nan 8.270 nan 0.000 0.430 92 E N 0.756 120.950 120.200 -0.010 0.000 2.023 92 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 92 E C 2.096 178.700 176.600 0.007 0.000 1.003 92 E CA 1.344 57.744 56.400 -0.000 0.000 0.809 92 E CB -0.705 28.995 29.700 0.001 0.000 0.755 92 E HN 0.363 nan 8.360 nan 0.000 0.449 93 Q N 0.282 120.088 119.800 0.010 0.000 2.096 93 Q HA -0.082 4.258 4.340 -0.000 0.000 0.204 93 Q C 2.300 178.310 176.000 0.016 0.000 0.982 93 Q CA 1.866 57.681 55.803 0.020 0.000 0.850 93 Q CB -0.600 28.156 28.738 0.030 0.000 0.901 93 Q HN 0.452 nan 8.270 nan 0.000 0.422 94 A N 0.253 123.080 122.820 0.011 0.000 2.019 94 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 94 A C 2.064 179.656 177.584 0.013 0.000 1.164 94 A CA 1.098 53.144 52.037 0.014 0.000 0.644 94 A CB -0.446 18.565 19.000 0.017 0.000 0.805 94 A HN 0.338 nan 8.150 nan 0.000 0.449 95 I N -1.690 118.887 120.570 0.011 0.000 2.385 95 I HA -0.091 4.079 4.170 -0.000 0.000 0.244 95 I C 2.443 178.566 176.117 0.009 0.000 1.089 95 I CA 0.340 61.645 61.300 0.009 0.000 1.410 95 I CB -0.351 37.653 38.000 0.007 0.000 1.117 95 I HN 0.110 nan 8.210 nan 0.000 0.429 96 R N 1.453 121.960 120.500 0.011 0.000 2.127 96 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 96 R C 2.226 178.536 176.300 0.016 0.000 1.134 96 R CA 1.538 57.646 56.100 0.014 0.000 0.975 96 R CB -0.971 29.340 30.300 0.018 0.000 0.865 96 R HN 0.391 nan 8.270 nan 0.000 0.447 97 A N 0.820 123.650 122.820 0.016 0.000 2.067 97 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 97 A C 2.274 179.864 177.584 0.010 0.000 1.158 97 A CA 0.780 52.826 52.037 0.016 0.000 0.661 97 A CB -0.319 18.689 19.000 0.012 0.000 0.801 97 A HN 0.187 nan 8.150 nan 0.000 0.452 98 L N -0.863 120.365 121.223 0.008 0.000 2.240 98 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 98 L C 2.557 179.429 176.870 0.003 0.000 1.106 98 L CA 0.559 55.401 54.840 0.004 0.000 0.793 98 L CB -0.348 41.712 42.059 0.001 0.000 0.927 98 L HN 0.318 nan 8.230 nan 0.000 0.446 99 Q N 0.266 120.069 119.800 0.005 0.000 2.123 99 Q HA -0.005 4.335 4.340 -0.000 0.000 0.199 99 Q C 1.972 177.976 176.000 0.006 0.000 0.966 99 Q CA 1.435 57.241 55.803 0.005 0.000 0.845 99 Q CB -0.196 28.545 28.738 0.006 0.000 0.907 99 Q HN 0.447 nan 8.270 nan 0.000 0.439 100 A N 0.875 123.701 122.820 0.009 0.000 2.415 100 A HA 0.118 4.438 4.320 -0.000 0.000 0.248 100 A C 1.776 179.367 177.584 0.010 0.000 1.299 100 A CA 0.554 52.597 52.037 0.011 0.000 0.899 100 A CB -0.069 18.940 19.000 0.016 0.000 0.997 100 A HN 0.303 nan 8.150 nan 0.000 0.506 101 S N -1.957 113.748 115.700 0.008 0.000 2.483 101 S HA 0.416 4.886 4.470 -0.000 0.000 0.221 101 S C 1.237 175.840 174.600 0.005 0.000 1.030 101 S CA 0.855 59.058 58.200 0.006 0.000 0.925 101 S CB 0.025 63.227 63.200 0.004 0.000 0.795 101 S HN 1.732 nan 8.310 nan 0.000 0.511 102 G N 1.137 109.940 108.800 0.004 0.000 2.245 102 G HA2 0.001 3.961 3.960 -0.000 0.000 0.130 102 G HA3 0.001 3.961 3.960 -0.000 0.000 0.130 102 G C -0.676 174.225 174.900 0.002 0.000 1.040 102 G CA -0.319 44.783 45.100 0.003 0.000 0.713 102 G HN 0.341 nan 8.290 nan 0.000 0.488 103 L N 0.183 121.407 121.223 0.001 0.000 2.408 103 L HA 0.534 4.874 4.340 -0.000 0.000 0.268 103 L C 0.276 177.144 176.870 -0.003 0.000 0.986 103 L CA -0.795 54.044 54.840 -0.002 0.000 0.820 103 L CB 1.879 43.935 42.059 -0.004 0.000 1.303 103 L HN 0.405 nan 8.230 nan 0.000 0.411 104 Q N 2.712 122.510 119.800 -0.004 0.000 2.423 104 Q HA 0.316 4.656 4.340 -0.000 0.000 0.235 104 Q C -0.320 175.674 176.000 -0.009 0.000 1.100 104 Q CA -0.498 55.302 55.803 -0.005 0.000 0.908 104 Q CB 0.824 29.560 28.738 -0.004 0.000 1.312 104 Q HN 0.533 nan 8.270 nan 0.000 0.497 105 V N 2.357 122.265 119.914 -0.010 0.000 2.420 105 V HA -0.018 4.102 4.120 -0.000 0.000 0.274 105 V C 1.216 177.301 176.094 -0.014 0.000 1.003 105 V CA 0.137 62.428 62.300 -0.015 0.000 1.092 105 V CB 0.670 32.486 31.823 -0.012 0.000 1.002 105 V HN 0.838 nan 8.190 nan 0.000 0.473 106 K N 4.162 124.550 120.400 -0.019 0.000 2.032 106 K HA -0.098 4.222 4.320 -0.000 0.000 0.209 106 K C 0.783 177.375 176.600 -0.014 0.000 1.048 106 K CA 1.715 57.992 56.287 -0.016 0.000 0.927 106 K CB 0.053 32.541 32.500 -0.021 0.000 0.712 106 K HN 1.069 nan 8.250 nan 0.000 0.441 107 S N -1.001 114.689 115.700 -0.018 0.000 2.552 107 S HA 0.444 4.914 4.470 -0.000 0.000 0.272 107 S C -0.800 173.792 174.600 -0.014 0.000 1.150 107 S CA -1.148 57.044 58.200 -0.012 0.000 0.849 107 S CB 1.208 64.402 63.200 -0.010 0.000 1.113 107 S HN 0.147 nan 8.310 nan 0.000 0.458 108 I N 2.340 122.907 120.570 -0.005 0.000 2.390 108 I HA 0.505 4.675 4.170 -0.000 0.000 0.283 108 I C -0.892 175.230 176.117 0.007 0.000 1.016 108 I CA -0.836 60.464 61.300 -0.001 0.000 1.151 108 I CB 1.475 39.476 38.000 0.001 0.000 1.293 108 I HN 0.468 nan 8.210 nan 0.000 0.458 109 V N 3.880 123.802 119.914 0.014 0.000 2.815 109 V HA 0.437 4.557 4.120 -0.000 0.000 0.314 109 V C -0.655 175.462 176.094 0.038 0.000 1.064 109 V CA -0.636 61.679 62.300 0.026 0.000 0.952 109 V CB 2.497 34.340 31.823 0.033 0.000 1.020 109 V HN 0.605 nan 8.190 nan 0.000 0.439 110 D N 1.277 121.698 120.400 0.034 0.000 2.425 110 D HA 0.354 4.994 4.640 -0.000 0.000 0.240 110 D C -0.538 175.784 176.300 0.036 0.000 1.080 110 D CA -0.221 53.799 54.000 0.034 0.000 0.836 110 D CB 1.666 42.478 40.800 0.019 0.000 1.125 110 D HN 0.561 nan 8.370 nan 0.000 0.525 111 D N 2.567 122.994 120.400 0.044 0.000 2.670 111 D HA 0.086 4.726 4.640 -0.000 0.000 0.255 111 D C -0.460 175.846 176.300 0.010 0.000 1.286 111 D CA -0.230 53.790 54.000 0.034 0.000 0.830 111 D CB 0.105 40.937 40.800 0.053 0.000 1.065 111 D HN 0.238 nan 8.370 nan 0.000 0.486 112 T N 4.124 118.680 114.554 0.003 0.000 2.708 112 T HA 0.045 4.395 4.350 -0.000 0.000 0.271 112 T C -2.189 172.502 174.700 -0.014 0.000 0.985 112 T CA -0.598 61.494 62.100 -0.013 0.000 1.229 112 T CB 0.486 69.346 68.868 -0.013 0.000 0.934 112 T HN 0.234 nan 8.240 nan 0.000 0.522 113 P HA 0.153 nan 4.420 nan 0.000 0.263 113 P C -0.625 176.651 177.300 -0.040 0.000 1.195 113 P CA -0.067 63.011 63.100 -0.036 0.000 0.762 113 P CB 0.642 32.318 31.700 -0.041 0.000 0.799 114 V N 5.893 125.773 119.914 -0.055 0.000 2.569 114 V HA 0.509 4.629 4.120 -0.000 0.000 0.301 114 V C -2.407 173.602 176.094 -0.141 0.000 1.044 114 V CA -1.794 60.471 62.300 -0.059 0.000 0.874 114 V CB 1.935 33.749 31.823 -0.015 0.000 1.002 114 V HN 0.532 nan 8.190 nan 0.000 0.424 115 P HA 0.532 nan 4.420 nan 0.000 0.290 115 P C -0.724 176.478 177.300 -0.164 0.000 1.275 115 P CA -0.397 62.564 63.100 -0.231 0.000 0.841 115 P CB 0.892 32.517 31.700 -0.125 0.000 1.042 116 H N 1.471 120.539 119.070 -0.003 0.000 3.332 116 H HA 0.095 4.651 4.556 -0.000 0.000 0.235 116 H C 0.527 175.854 175.328 -0.002 0.000 1.633 116 H CA -0.042 56.005 56.048 -0.001 0.000 1.288 116 H CB -1.461 28.300 29.762 -0.001 0.000 1.547 116 H HN 0.657 nan 8.280 nan 0.000 0.622 117 N N 0.292 119.031 118.700 0.066 0.000 2.537 117 N HA -0.173 4.567 4.740 -0.000 0.000 0.286 117 N C 0.588 176.115 175.510 0.028 0.000 1.245 117 N CA 0.242 53.314 53.050 0.038 0.000 0.704 117 N CB -0.562 37.952 38.487 0.044 0.000 0.910 117 N HN 0.670 nan 8.380 nan 0.000 0.542 118 G N 1.394 110.196 108.800 0.003 0.000 2.907 118 G HA2 0.106 4.066 3.960 -0.000 0.000 0.200 118 G HA3 0.106 4.066 3.960 -0.000 0.000 0.200 118 G C 0.375 175.268 174.900 -0.011 0.000 1.101 118 G CA 0.481 45.580 45.100 -0.002 0.000 0.806 118 G HN 0.590 nan 8.290 nan 0.000 0.640 119 C N 1.525 120.810 119.300 -0.024 0.000 2.398 119 C HA 0.699 5.159 4.460 -0.000 0.000 0.364 119 C C 0.642 175.618 174.990 -0.023 0.000 1.219 119 C CA -0.885 58.115 59.018 -0.029 0.000 2.312 119 C CB 0.629 28.343 27.740 -0.045 0.000 2.428 119 C HN 0.374 nan 8.230 nan 0.000 0.564 120 R N 3.926 124.414 120.500 -0.021 0.000 2.235 120 R HA 0.326 4.666 4.340 -0.000 0.000 0.338 120 R C -1.946 174.342 176.300 -0.020 0.000 1.087 120 R CA -0.784 55.309 56.100 -0.013 0.000 0.948 120 R CB 0.363 30.659 30.300 -0.006 0.000 1.099 120 R HN 0.656 nan 8.270 nan 0.000 0.483 121 P HA 0.006 nan 4.420 nan 0.000 0.272 121 P C -0.376 176.925 177.300 0.002 0.000 1.248 121 P CA -0.238 62.839 63.100 -0.039 0.000 0.799 121 P CB 0.607 32.303 31.700 -0.008 0.000 0.997 122 K N 0.550 120.953 120.400 0.004 0.000 2.185 122 K HA -0.044 4.276 4.320 -0.000 0.000 0.245 122 K C 1.292 177.965 176.600 0.123 0.000 1.035 122 K CA -0.157 56.181 56.287 0.086 0.000 0.847 122 K CB 0.163 32.775 32.500 0.188 0.000 1.056 122 K HN 0.358 nan 8.250 nan 0.000 0.518 123 K N 1.474 121.933 120.400 0.099 0.000 2.243 123 K HA -0.092 4.228 4.320 -0.000 0.000 0.201 123 K C 1.625 178.260 176.600 0.059 0.000 1.051 123 K CA 1.255 57.581 56.287 0.064 0.000 0.970 123 K CB 0.191 32.712 32.500 0.036 0.000 0.755 123 K HN 0.355 nan 8.250 nan 0.000 0.465 124 K N 0.143 120.594 120.400 0.084 0.000 2.167 124 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 124 K C 1.322 177.846 176.600 -0.127 0.000 1.052 124 K CA 0.792 57.056 56.287 -0.038 0.000 0.956 124 K CB -0.018 32.429 32.500 -0.087 0.000 0.735 124 K HN 0.051 nan 8.250 nan 0.000 0.451 125 F N 1.046 120.967 119.950 -0.048 0.000 2.773 125 F HA 0.192 4.719 4.527 -0.000 0.000 0.304 125 F C 0.973 176.753 175.800 -0.033 0.000 1.129 125 F CA -0.005 57.965 58.000 -0.049 0.000 1.378 125 F CB 0.040 39.011 39.000 -0.049 0.000 1.095 125 F HN -0.241 nan 8.300 nan 0.000 0.565 126 R N 1.651 122.221 120.500 0.116 0.000 2.429 126 R HA 0.092 4.432 4.340 -0.000 0.000 0.302 126 R C 0.745 177.063 176.300 0.030 0.000 1.268 126 R CA 0.168 56.308 56.100 0.067 0.000 1.090 126 R CB 0.084 30.413 30.300 0.049 0.000 1.102 126 R HN 0.039 nan 8.270 nan 0.000 0.522 127 K N 1.535 121.955 120.400 0.032 0.000 2.462 127 K HA 0.148 4.468 4.320 -0.000 0.000 0.201 127 K C 0.126 176.736 176.600 0.018 0.000 1.268 127 K CA 0.166 56.462 56.287 0.014 0.000 0.933 127 K CB 0.894 33.398 32.500 0.006 0.000 1.162 127 K HN 0.413 nan 8.250 nan 0.000 0.527 128 A N 2.449 125.285 122.820 0.027 0.000 2.444 128 A HA 0.274 4.594 4.320 -0.000 0.000 0.287 128 A C 0.270 177.865 177.584 0.018 0.000 1.195 128 A CA 0.315 52.366 52.037 0.023 0.000 0.858 128 A CB -0.022 18.995 19.000 0.029 0.000 1.117 128 A HN 0.109 nan 8.150 nan 0.000 0.521 129 S N 0.000 115.708 115.700 0.014 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 0.011 0.000 1.107 129 S CB 0.000 63.205 63.200 0.008 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517