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 3kis_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 0.000 176.538 176.600 -0.103 0.000 0.988 11 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 11 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 12 R N 2.255 122.732 120.500 -0.038 0.000 2.500 12 R HA -0.091 4.249 4.340 -0.000 0.000 0.281 12 R C -0.831 175.469 176.300 0.001 0.000 0.953 12 R CA 1.189 57.284 56.100 -0.008 0.000 1.108 12 R CB 0.233 30.547 30.300 0.024 0.000 0.901 12 R HN 0.288 nan 8.270 nan 0.000 0.410 13 Q N 2.256 122.059 119.800 0.005 0.000 2.456 13 Q HA 0.586 4.926 4.340 -0.000 0.000 0.283 13 Q C -1.415 174.614 176.000 0.048 0.000 1.084 13 Q CA -1.135 54.690 55.803 0.036 0.000 0.801 13 Q CB 2.752 31.481 28.738 -0.015 0.000 1.434 13 Q HN 0.521 nan 8.270 nan 0.000 0.419 14 V N -2.970 116.987 119.914 0.071 0.000 3.048 14 V HA 0.759 4.879 4.120 -0.000 0.000 0.303 14 V C -0.227 175.898 176.094 0.052 0.000 1.214 14 V CA -0.402 61.929 62.300 0.052 0.000 0.984 14 V CB 1.329 33.183 31.823 0.051 0.000 1.054 14 V HN 0.935 nan 8.190 nan 0.000 0.430 15 A N 1.995 124.836 122.820 0.034 0.000 1.984 15 A HA 0.342 4.662 4.320 -0.000 0.000 0.214 15 A C 1.401 178.999 177.584 0.023 0.000 1.173 15 A CA 1.185 53.239 52.037 0.029 0.000 0.673 15 A CB -0.156 18.855 19.000 0.019 0.000 0.830 15 A HN 1.127 nan 8.150 nan 0.000 0.453 16 S N -0.639 115.073 115.700 0.020 0.000 2.475 16 S HA 0.580 5.050 4.470 -0.000 0.000 0.281 16 S C 0.287 174.896 174.600 0.015 0.000 1.198 16 S CA 0.051 58.258 58.200 0.012 0.000 1.063 16 S CB 0.773 63.979 63.200 0.009 0.000 0.972 16 S HN 0.717 nan 8.310 nan 0.000 0.486 17 G N 3.365 112.168 108.800 0.005 0.000 3.107 17 G HA2 0.665 4.625 3.960 -0.000 0.000 0.233 17 G HA3 0.665 4.625 3.960 -0.000 0.000 0.233 17 G C -1.316 173.572 174.900 -0.021 0.000 1.168 17 G CA -0.631 44.471 45.100 0.004 0.000 0.801 17 G HN 0.691 nan 8.290 nan 0.000 0.605 18 R N -1.232 119.251 120.500 -0.029 0.000 2.643 18 R HA 0.630 4.970 4.340 -0.000 0.000 0.269 18 R C -1.729 174.514 176.300 -0.094 0.000 1.037 18 R CA -0.545 55.499 56.100 -0.092 0.000 0.894 18 R CB 2.169 32.399 30.300 -0.117 0.000 1.238 18 R HN 0.917 nan 8.270 nan 0.000 0.459 19 A N 2.967 125.684 122.820 -0.173 0.000 2.359 19 A HA 0.571 4.891 4.320 -0.000 0.000 0.303 19 A C -1.866 175.610 177.584 -0.181 0.000 1.066 19 A CA -0.428 51.550 52.037 -0.098 0.000 0.730 19 A CB 0.830 19.802 19.000 -0.047 0.000 1.211 19 A HN 0.631 nan 8.150 nan 0.000 0.439 20 Y N 1.604 121.925 120.300 0.035 0.000 2.341 20 Y HA 0.577 5.127 4.550 -0.000 0.000 0.337 20 Y C -0.295 175.642 175.900 0.063 0.000 1.014 20 Y CA -0.442 57.685 58.100 0.046 0.000 1.111 20 Y CB 1.891 40.379 38.460 0.046 0.000 1.194 20 Y HN 0.510 nan 8.280 nan 0.000 0.462 21 I N 3.226 123.930 120.570 0.223 0.000 2.382 21 I HA 0.164 4.334 4.170 -0.000 0.000 0.286 21 I C -0.714 175.512 176.117 0.181 0.000 1.002 21 I CA -0.675 60.722 61.300 0.161 0.000 1.135 21 I CB 0.909 38.957 38.000 0.081 0.000 1.288 21 I HN 0.518 nan 8.210 nan 0.000 0.448 22 H N 5.795 124.913 119.070 0.081 0.000 2.685 22 H HA 0.770 5.326 4.556 -0.000 0.000 0.286 22 H C -0.602 174.751 175.328 0.042 0.000 1.102 22 H CA -0.483 55.598 56.048 0.056 0.000 1.254 22 H CB 0.836 30.624 29.762 0.044 0.000 1.397 22 H HN 0.677 nan 8.280 nan 0.000 0.473 23 A N 4.295 126.996 122.820 -0.197 0.000 2.277 23 A HA 0.494 4.814 4.320 -0.000 0.000 0.318 23 A C -0.555 176.878 177.584 -0.251 0.000 1.339 23 A CA -0.409 51.531 52.037 -0.161 0.000 0.875 23 A CB 0.132 19.059 19.000 -0.121 0.000 1.158 23 A HN 0.696 nan 8.150 nan 0.000 0.514 24 S N 1.996 117.605 115.700 -0.153 0.000 2.519 24 S HA 0.482 4.952 4.470 -0.000 0.000 0.309 24 S C 0.407 175.048 174.600 0.067 0.000 1.100 24 S CA -0.585 57.596 58.200 -0.033 0.000 1.059 24 S CB 0.375 63.608 63.200 0.056 0.000 1.008 24 S HN 0.508 nan 8.310 nan 0.000 0.478 25 Y N 2.176 122.470 120.300 -0.011 0.000 2.279 25 Y HA -0.270 4.280 4.550 -0.000 0.000 0.278 25 Y C 2.340 178.251 175.900 0.019 0.000 1.243 25 Y CA 1.857 59.957 58.100 -0.000 0.000 1.223 25 Y CB -0.533 37.923 38.460 -0.007 0.000 0.962 25 Y HN 0.694 nan 8.280 nan 0.000 0.543 26 N N -0.196 118.624 118.700 0.201 0.000 2.299 26 N HA 0.018 4.758 4.740 -0.000 0.000 0.187 26 N C -0.563 175.010 175.510 0.104 0.000 1.099 26 N CA 0.427 53.557 53.050 0.135 0.000 0.867 26 N CB 0.108 38.672 38.487 0.128 0.000 0.974 26 N HN 0.458 nan 8.380 nan 0.000 0.477 27 N N -1.830 116.930 118.700 0.100 0.000 4.409 27 N HA 0.076 4.816 4.740 -0.000 0.000 0.208 27 N C -2.094 173.475 175.510 0.098 0.000 1.233 27 N CA -0.291 52.818 53.050 0.099 0.000 0.881 27 N CB 0.504 39.060 38.487 0.114 0.000 1.507 27 N HN -0.251 nan 8.380 nan 0.000 0.511 28 T N 1.737 116.352 114.554 0.100 0.000 2.876 28 T HA 0.667 5.017 4.350 -0.000 0.000 0.289 28 T C -0.896 173.888 174.700 0.140 0.000 1.014 28 T CA -0.502 61.659 62.100 0.101 0.000 0.986 28 T CB 0.818 69.722 68.868 0.061 0.000 1.021 28 T HN 0.496 nan 8.240 nan 0.000 0.458 29 I N 2.973 123.650 120.570 0.178 0.000 2.571 29 I HA 0.629 4.799 4.170 -0.000 0.000 0.289 29 I C -1.345 174.892 176.117 0.200 0.000 1.115 29 I CA -1.163 60.258 61.300 0.203 0.000 1.045 29 I CB 1.386 39.508 38.000 0.203 0.000 1.238 29 I HN 0.513 nan 8.210 nan 0.000 0.424 30 V N 3.053 123.078 119.914 0.185 0.000 2.459 30 V HA 0.669 4.789 4.120 -0.000 0.000 0.295 30 V C -0.271 175.946 176.094 0.205 0.000 1.029 30 V CA -0.378 62.023 62.300 0.167 0.000 0.874 30 V CB 1.298 33.182 31.823 0.101 0.000 0.985 30 V HN 0.793 nan 8.190 nan 0.000 0.438 31 T N 5.575 120.260 114.554 0.220 0.000 2.840 31 T HA 0.668 5.018 4.350 -0.000 0.000 0.287 31 T C -0.641 174.187 174.700 0.214 0.000 0.991 31 T CA -0.304 61.939 62.100 0.238 0.000 0.964 31 T CB 0.542 69.530 68.868 0.200 0.000 0.954 31 T HN 0.640 nan 8.240 nan 0.000 0.438 32 I N 5.337 125.989 120.570 0.137 0.000 2.315 32 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 32 I C 1.226 177.393 176.117 0.082 0.000 1.006 32 I CA -0.542 60.808 61.300 0.083 0.000 1.265 32 I CB 1.572 39.580 38.000 0.013 0.000 1.387 32 I HN 0.659 nan 8.210 nan 0.000 0.475 33 T N 0.949 115.570 114.554 0.111 0.000 2.876 33 T HA 0.528 4.878 4.350 -0.000 0.000 0.277 33 T C -0.368 174.369 174.700 0.061 0.000 0.997 33 T CA -0.816 61.346 62.100 0.103 0.000 0.966 33 T CB 1.610 70.588 68.868 0.183 0.000 1.312 33 T HN 0.542 nan 8.240 nan 0.000 0.598 34 D N -0.854 119.584 120.400 0.063 0.000 2.549 34 D HA 0.415 5.055 4.640 -0.000 0.000 0.270 34 D C -2.098 174.231 176.300 0.047 0.000 1.181 34 D CA -2.345 51.686 54.000 0.051 0.000 1.070 34 D CB -0.426 40.407 40.800 0.056 0.000 1.154 34 D HN 0.219 nan 8.370 nan 0.000 0.602 35 P HA -0.060 nan 4.420 nan 0.000 0.222 35 P C -0.041 177.282 177.300 0.038 0.000 1.142 35 P CA 1.150 64.267 63.100 0.029 0.000 0.788 35 P CB 0.146 31.861 31.700 0.025 0.000 0.767 36 D N -2.889 117.540 120.400 0.048 0.000 2.440 36 D HA 0.219 4.859 4.640 -0.000 0.000 0.216 36 D C 1.459 177.800 176.300 0.070 0.000 1.150 36 D CA 0.419 54.450 54.000 0.051 0.000 0.832 36 D CB 0.260 41.084 40.800 0.039 0.000 0.992 36 D HN 0.061 nan 8.370 nan 0.000 0.502 37 G N 1.133 109.992 108.800 0.099 0.000 2.175 37 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 37 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 37 G C 0.289 175.243 174.900 0.090 0.000 0.982 37 G CA -0.484 44.699 45.100 0.139 0.000 0.641 37 G HN 0.246 nan 8.290 nan 0.000 0.527 38 N N 2.347 121.085 118.700 0.064 0.000 2.405 38 N HA 0.324 5.064 4.740 -0.000 0.000 0.260 38 N C -2.739 172.803 175.510 0.052 0.000 1.152 38 N CA -0.942 52.135 53.050 0.045 0.000 0.948 38 N CB 0.995 39.506 38.487 0.040 0.000 1.111 38 N HN 0.085 nan 8.380 nan 0.000 0.485 39 P HA -0.073 nan 4.420 nan 0.000 0.253 39 P C 0.741 178.062 177.300 0.035 0.000 1.159 39 P CA 0.204 63.337 63.100 0.055 0.000 0.779 39 P CB 0.405 32.131 31.700 0.044 0.000 0.745 40 I N 1.209 121.775 120.570 -0.007 0.000 2.585 40 I HA 0.078 4.248 4.170 -0.000 0.000 0.254 40 I C 1.191 177.157 176.117 -0.252 0.000 1.129 40 I CA 1.454 62.673 61.300 -0.134 0.000 1.455 40 I CB -0.660 37.237 38.000 -0.172 0.000 1.111 40 I HN 0.314 nan 8.210 nan 0.000 0.433 41 T N 0.985 115.468 114.554 -0.117 0.000 2.831 41 T HA 0.424 4.774 4.350 -0.000 0.000 0.333 41 T C -2.310 172.422 174.700 0.053 0.000 1.684 41 T CA -0.723 61.314 62.100 -0.105 0.000 1.049 41 T CB 1.281 69.973 68.868 -0.293 0.000 1.518 41 T HN 0.280 nan 8.240 nan 0.000 0.491 42 W N 1.359 122.616 121.300 -0.072 0.000 3.047 42 W HA 0.853 5.513 4.660 0.000 0.000 0.341 42 W C -1.405 175.093 176.519 -0.035 0.000 1.225 42 W CA -1.010 56.311 57.345 -0.039 0.000 1.150 42 W CB 0.894 30.336 29.460 -0.031 0.000 1.470 42 W HN 0.848 nan 8.180 nan 0.000 0.578 43 S N 0.621 116.306 115.700 -0.025 0.000 2.587 43 S HA 0.700 5.170 4.470 -0.000 0.000 0.269 43 S C -1.187 173.501 174.600 0.147 0.000 1.154 43 S CA 0.041 58.105 58.200 -0.228 0.000 0.824 43 S CB 1.250 64.309 63.200 -0.235 0.000 1.118 43 S HN 1.137 nan 8.310 nan 0.000 0.462 44 S N 0.613 116.379 115.700 0.109 0.000 2.615 44 S HA 0.605 5.075 4.470 -0.000 0.000 0.269 44 S C 1.073 175.732 174.600 0.097 0.000 1.161 44 S CA -0.170 58.132 58.200 0.170 0.000 0.817 44 S CB 0.570 63.948 63.200 0.296 0.000 1.131 44 S HN 1.385 nan 8.310 nan 0.000 0.467 45 G N 0.332 109.194 108.800 0.104 0.000 2.517 45 G HA2 0.021 3.981 3.960 -0.000 0.000 0.222 45 G HA3 0.021 3.981 3.960 -0.000 0.000 0.222 45 G C 1.155 176.127 174.900 0.120 0.000 1.109 45 G CA 1.067 46.229 45.100 0.103 0.000 0.746 45 G HN 1.262 nan 8.290 nan 0.000 0.576 46 G N 0.167 109.044 108.800 0.129 0.000 2.408 46 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.215 46 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.215 46 G C 1.693 176.645 174.900 0.086 0.000 1.156 46 G CA 0.916 46.091 45.100 0.125 0.000 0.793 46 G HN 0.303 nan 8.290 nan 0.000 0.535 47 V N 1.822 121.775 119.914 0.065 0.000 2.568 47 V HA -0.080 4.040 4.120 -0.000 0.000 0.253 47 V C 1.422 177.475 176.094 -0.068 0.000 1.072 47 V CA 0.555 62.834 62.300 -0.035 0.000 1.084 47 V CB -0.606 31.115 31.823 -0.170 0.000 0.676 47 V HN 0.181 nan 8.190 nan 0.000 0.469 48 I N 0.508 121.038 120.570 -0.067 0.000 2.886 48 I HA 0.268 4.438 4.170 -0.000 0.000 0.299 48 I C 1.993 178.051 176.117 -0.097 0.000 1.044 48 I CA 0.278 61.499 61.300 -0.132 0.000 1.310 48 I CB 0.005 37.875 38.000 -0.217 0.000 1.441 48 I HN 0.176 nan 8.210 nan 0.000 0.578 49 G N 3.156 111.865 108.800 -0.153 0.000 2.549 49 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.222 49 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.222 49 G C 0.655 175.602 174.900 0.078 0.000 1.100 49 G CA 0.371 45.432 45.100 -0.066 0.000 0.739 49 G HN 0.567 nan 8.290 nan 0.000 0.577 50 Y N 0.055 120.363 120.300 0.014 0.000 2.411 50 Y HA 0.293 4.843 4.550 -0.000 0.000 0.333 50 Y C 0.770 176.689 175.900 0.032 0.000 1.186 50 Y CA -0.343 57.774 58.100 0.028 0.000 1.381 50 Y CB 0.771 39.247 38.460 0.026 0.000 1.273 50 Y HN -0.060 nan 8.280 nan 0.000 0.546 51 K N 2.284 122.805 120.400 0.202 0.000 2.553 51 K HA 0.523 4.843 4.320 -0.000 0.000 0.250 51 K C -0.172 176.464 176.600 0.059 0.000 0.953 51 K CA 0.213 56.567 56.287 0.111 0.000 0.800 51 K CB 1.602 34.159 32.500 0.094 0.000 1.243 51 K HN 0.882 nan 8.250 nan 0.000 0.435 52 G N 2.021 110.851 108.800 0.051 0.000 2.893 52 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.222 52 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.222 52 G C 0.579 175.492 174.900 0.022 0.000 1.345 52 G CA 0.357 45.475 45.100 0.030 0.000 1.129 52 G HN 0.862 nan 8.290 nan 0.000 0.560 53 S N 0.361 116.060 115.700 -0.001 0.000 2.421 53 S HA 0.124 4.594 4.470 -0.000 0.000 0.224 53 S C 2.000 176.581 174.600 -0.031 0.000 1.035 53 S CA 1.224 59.423 58.200 -0.002 0.000 0.953 53 S CB -0.129 63.067 63.200 -0.008 0.000 0.810 53 S HN 0.659 nan 8.310 nan 0.000 0.497 54 R N 1.683 122.125 120.500 -0.096 0.000 2.249 54 R HA 0.046 4.386 4.340 -0.000 0.000 0.230 54 R C 1.971 178.181 176.300 -0.149 0.000 1.121 54 R CA 1.163 57.129 56.100 -0.223 0.000 0.997 54 R CB -0.280 29.733 30.300 -0.479 0.000 0.867 54 R HN 0.519 nan 8.270 nan 0.000 0.465 55 K N -0.559 119.833 120.400 -0.013 0.000 2.217 55 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 55 K C 1.875 178.521 176.600 0.076 0.000 1.051 55 K CA 1.102 57.440 56.287 0.084 0.000 0.952 55 K CB 0.109 32.670 32.500 0.101 0.000 0.736 55 K HN 0.235 nan 8.250 nan 0.000 0.453 56 G N 0.971 109.800 108.800 0.049 0.000 2.920 56 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.208 56 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.208 56 G C 0.431 175.356 174.900 0.041 0.000 1.159 56 G CA -0.015 45.115 45.100 0.052 0.000 0.784 56 G HN 0.159 nan 8.290 nan 0.000 0.535 57 T N 1.436 116.015 114.554 0.042 0.000 2.913 57 T HA 0.297 4.647 4.350 -0.000 0.000 0.297 57 T C -0.495 174.259 174.700 0.090 0.000 1.029 57 T CA -1.469 60.666 62.100 0.058 0.000 1.104 57 T CB 1.713 70.615 68.868 0.058 0.000 0.964 57 T HN -0.055 nan 8.240 nan 0.000 0.532 58 P HA -0.156 nan 4.420 nan 0.000 0.216 58 P C 1.129 178.513 177.300 0.139 0.000 1.150 58 P CA 1.138 64.291 63.100 0.087 0.000 0.837 58 P CB -0.129 31.613 31.700 0.070 0.000 0.786 59 Y N 1.624 121.967 120.300 0.072 0.000 2.181 59 Y HA -0.098 4.452 4.550 -0.000 0.000 0.288 59 Y C 2.542 178.521 175.900 0.133 0.000 1.146 59 Y CA 1.358 59.517 58.100 0.098 0.000 1.164 59 Y CB -1.227 37.310 38.460 0.129 0.000 0.982 59 Y HN -0.055 nan 8.280 nan 0.000 0.515 60 A N 0.796 123.668 122.820 0.086 0.000 1.877 60 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 60 A C 2.466 180.023 177.584 -0.046 0.000 1.186 60 A CA 2.090 54.155 52.037 0.047 0.000 0.620 60 A CB -1.591 17.577 19.000 0.281 0.000 0.822 60 A HN 0.617 nan 8.150 nan 0.000 0.443 61 A N -1.007 121.819 122.820 0.011 0.000 2.076 61 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 61 A C 2.113 179.679 177.584 -0.030 0.000 1.160 61 A CA 1.800 53.840 52.037 0.005 0.000 0.653 61 A CB -0.495 18.518 19.000 0.022 0.000 0.801 61 A HN 0.722 nan 8.150 nan 0.000 0.455 62 Q N -0.544 119.217 119.800 -0.064 0.000 1.916 62 Q HA -0.111 4.229 4.340 -0.000 0.000 0.203 62 Q C 1.922 177.845 176.000 -0.127 0.000 0.983 62 Q CA 1.204 56.964 55.803 -0.073 0.000 0.846 62 Q CB -0.236 28.471 28.738 -0.050 0.000 0.909 62 Q HN 0.484 nan 8.270 nan 0.000 0.427 63 L N 0.752 121.823 121.223 -0.253 0.000 2.054 63 L HA -0.309 4.031 4.340 -0.000 0.000 0.220 63 L C 2.515 179.294 176.870 -0.152 0.000 1.081 63 L CA 2.080 56.774 54.840 -0.243 0.000 0.780 63 L CB -1.917 39.917 42.059 -0.374 0.000 0.893 63 L HN 0.421 nan 8.230 nan 0.000 0.438 64 A N 0.114 122.863 122.820 -0.119 0.000 1.837 64 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 64 A C 2.564 180.116 177.584 -0.054 0.000 1.210 64 A CA 2.700 54.697 52.037 -0.068 0.000 0.632 64 A CB -1.086 17.905 19.000 -0.014 0.000 0.843 64 A HN 0.439 nan 8.150 nan 0.000 0.448 65 A N -0.681 122.120 122.820 -0.032 0.000 1.958 65 A HA -0.163 4.157 4.320 -0.000 0.000 0.221 65 A C 2.217 179.778 177.584 -0.037 0.000 1.178 65 A CA 1.903 53.928 52.037 -0.021 0.000 0.642 65 A CB -0.735 18.259 19.000 -0.011 0.000 0.816 65 A HN 0.530 nan 8.150 nan 0.000 0.453 66 L N -0.962 120.230 121.223 -0.052 0.000 1.961 66 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 66 L C 2.536 179.368 176.870 -0.065 0.000 1.075 66 L CA 1.829 56.637 54.840 -0.053 0.000 0.749 66 L CB -0.854 41.170 42.059 -0.059 0.000 0.890 66 L HN 0.484 nan 8.230 nan 0.000 0.433 67 D N 0.107 120.455 120.400 -0.087 0.000 2.228 67 D HA -0.211 4.429 4.640 -0.000 0.000 0.203 67 D C 1.903 178.135 176.300 -0.113 0.000 0.988 67 D CA 1.395 55.334 54.000 -0.103 0.000 0.864 67 D CB 0.425 41.148 40.800 -0.129 0.000 0.928 67 D HN 0.365 nan 8.370 nan 0.000 0.469 68 A N 0.874 123.634 122.820 -0.100 0.000 1.855 68 A HA 0.130 4.450 4.320 -0.000 0.000 0.213 68 A C 2.433 179.972 177.584 -0.075 0.000 1.195 68 A CA 1.753 53.731 52.037 -0.099 0.000 0.610 68 A CB -0.795 18.172 19.000 -0.054 0.000 0.837 68 A HN 0.283 nan 8.150 nan 0.000 0.444 69 A N -0.018 122.773 122.820 -0.050 0.000 1.902 69 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 69 A C 2.114 179.678 177.584 -0.033 0.000 1.181 69 A CA 1.990 54.006 52.037 -0.035 0.000 0.623 69 A CB -0.516 18.470 19.000 -0.024 0.000 0.818 69 A HN 0.546 nan 8.150 nan 0.000 0.443 70 K N -0.012 120.364 120.400 -0.039 0.000 2.218 70 K HA -0.203 4.117 4.320 -0.000 0.000 0.205 70 K C 1.801 178.386 176.600 -0.024 0.000 1.046 70 K CA 1.797 58.066 56.287 -0.030 0.000 0.933 70 K CB -0.132 32.344 32.500 -0.040 0.000 0.728 70 K HN 0.506 nan 8.250 nan 0.000 0.454 71 K N -0.405 119.966 120.400 -0.048 0.000 2.098 71 K HA 0.018 4.338 4.320 -0.000 0.000 0.203 71 K C 2.085 178.675 176.600 -0.016 0.000 1.051 71 K CA 0.865 57.124 56.287 -0.045 0.000 0.957 71 K CB 0.001 32.427 32.500 -0.123 0.000 0.738 71 K HN 0.146 nan 8.250 nan 0.000 0.447 72 A N 1.396 124.186 122.820 -0.049 0.000 2.019 72 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 72 A C 2.077 179.700 177.584 0.065 0.000 1.164 72 A CA 1.171 53.192 52.037 -0.026 0.000 0.644 72 A CB -0.393 18.583 19.000 -0.039 0.000 0.805 72 A HN 0.131 nan 8.150 nan 0.000 0.449 73 M N -0.379 119.249 119.600 0.046 0.000 2.086 73 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 73 M C 2.509 178.859 176.300 0.083 0.000 1.067 73 M CA 1.728 57.058 55.300 0.050 0.000 1.116 73 M CB -1.362 31.253 32.600 0.025 0.000 1.348 73 M HN 0.465 nan 8.290 nan 0.000 0.407 74 A N -0.972 121.914 122.820 0.110 0.000 2.076 74 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 74 A C 1.486 179.162 177.584 0.152 0.000 1.160 74 A CA 1.364 53.473 52.037 0.121 0.000 0.653 74 A CB -0.854 18.230 19.000 0.140 0.000 0.801 74 A HN 0.526 nan 8.150 nan 0.000 0.455 75 Y N -1.105 119.190 120.300 -0.008 0.000 2.468 75 Y HA 0.367 4.917 4.550 -0.000 0.000 0.268 75 Y C 1.716 177.615 175.900 -0.001 0.000 1.177 75 Y CA -0.106 57.992 58.100 -0.002 0.000 1.265 75 Y CB 0.072 38.534 38.460 0.002 0.000 1.103 75 Y HN 0.428 nan 8.280 nan 0.000 0.522 76 G N 0.284 109.156 108.800 0.120 0.000 2.132 76 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.234 76 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.234 76 G C 0.187 175.125 174.900 0.063 0.000 0.989 76 G CA 0.048 45.188 45.100 0.067 0.000 0.676 76 G HN 0.171 nan 8.290 nan 0.000 0.522 77 M N 0.810 120.455 119.600 0.074 0.000 2.217 77 M HA 0.500 4.980 4.480 -0.000 0.000 0.352 77 M C 1.217 177.533 176.300 0.026 0.000 1.376 77 M CA 0.820 56.147 55.300 0.045 0.000 1.107 77 M CB 0.696 33.317 32.600 0.034 0.000 1.723 77 M HN 0.352 nan 8.290 nan 0.000 0.461 78 Q N 1.375 121.186 119.800 0.017 0.000 2.589 78 Q HA 0.246 4.586 4.340 -0.000 0.000 0.216 78 Q C -0.344 175.658 176.000 0.002 0.000 0.774 78 Q CA 0.176 55.984 55.803 0.009 0.000 0.909 78 Q CB 0.542 29.285 28.738 0.009 0.000 1.283 78 Q HN 0.778 nan 8.270 nan 0.000 0.597 79 S N 1.188 116.889 115.700 0.001 0.000 2.498 79 S HA 0.657 5.127 4.470 -0.000 0.000 0.317 79 S C -0.393 174.201 174.600 -0.010 0.000 1.090 79 S CA -0.653 57.544 58.200 -0.005 0.000 1.089 79 S CB 1.622 64.819 63.200 -0.004 0.000 0.997 79 S HN 0.210 nan 8.310 nan 0.000 0.470 80 V N -0.334 119.569 119.914 -0.019 0.000 2.841 80 V HA 0.698 4.818 4.120 -0.000 0.000 0.310 80 V C -1.427 174.638 176.094 -0.048 0.000 1.090 80 V CA -1.027 61.253 62.300 -0.033 0.000 0.930 80 V CB 1.603 33.406 31.823 -0.034 0.000 1.014 80 V HN 0.747 nan 8.190 nan 0.000 0.425 81 D N 2.429 122.788 120.400 -0.068 0.000 2.264 81 D HA 0.629 5.269 4.640 -0.000 0.000 0.249 81 D C -0.298 175.926 176.300 -0.126 0.000 1.070 81 D CA -0.048 53.903 54.000 -0.082 0.000 0.912 81 D CB 1.961 42.712 40.800 -0.083 0.000 1.193 81 D HN 0.583 nan 8.370 nan 0.000 0.427 82 V N 2.732 122.580 119.914 -0.109 0.000 2.581 82 V HA 0.499 4.619 4.120 -0.000 0.000 0.303 82 V C -0.152 175.859 176.094 -0.139 0.000 1.041 82 V CA -0.621 61.604 62.300 -0.126 0.000 0.907 82 V CB 1.447 33.230 31.823 -0.067 0.000 0.994 82 V HN 0.431 nan 8.190 nan 0.000 0.442 83 I N 5.089 125.550 120.570 -0.180 0.000 2.534 83 I HA 0.530 4.700 4.170 -0.000 0.000 0.288 83 I C -0.658 175.478 176.117 0.032 0.000 1.077 83 I CA -0.852 60.389 61.300 -0.099 0.000 1.051 83 I CB 2.147 40.032 38.000 -0.193 0.000 1.234 83 I HN 0.466 nan 8.210 nan 0.000 0.425 84 V N 3.234 123.181 119.914 0.054 0.000 2.815 84 V HA 0.732 4.852 4.120 -0.000 0.000 0.314 84 V C -0.544 175.598 176.094 0.080 0.000 1.064 84 V CA -0.722 61.620 62.300 0.071 0.000 0.952 84 V CB 2.046 33.884 31.823 0.025 0.000 1.020 84 V HN 0.771 nan 8.190 nan 0.000 0.439 85 R N 1.995 122.537 120.500 0.070 0.000 2.538 85 R HA 0.728 5.067 4.340 -0.000 0.000 0.292 85 R C -0.058 176.201 176.300 -0.068 0.000 1.008 85 R CA -0.112 56.012 56.100 0.040 0.000 0.896 85 R CB 1.912 32.282 30.300 0.116 0.000 1.187 85 R HN 1.833 nan 8.270 nan 0.000 0.440 86 G N 1.536 110.298 108.800 -0.064 0.000 2.777 86 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.686 86 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.686 86 G C -0.485 174.327 174.900 -0.146 0.000 1.177 86 G CA -0.942 44.091 45.100 -0.111 0.000 0.775 86 G HN 0.463 nan 8.290 nan 0.000 0.613 87 T N 0.811 115.257 114.554 -0.180 0.000 2.904 87 T HA 0.802 5.152 4.350 -0.000 0.000 0.290 87 T C 0.927 175.320 174.700 -0.512 0.000 1.018 87 T CA 0.681 62.616 62.100 -0.276 0.000 1.075 87 T CB 1.728 70.446 68.868 -0.249 0.000 0.986 87 T HN 2.164 nan 8.240 nan 0.000 0.523 88 G N -0.784 107.756 108.800 -0.433 0.000 2.355 88 G HA2 0.531 4.491 3.960 -0.000 0.000 0.296 88 G HA3 0.531 4.491 3.960 -0.000 0.000 0.296 88 G C 0.411 175.175 174.900 -0.227 0.000 1.507 88 G CA -0.168 44.668 45.100 -0.441 0.000 0.823 88 G HN 0.723 nan 8.290 nan 0.000 0.569 89 A N -0.105 122.622 122.820 -0.156 0.000 1.851 89 A HA 0.246 4.566 4.320 -0.000 0.000 0.216 89 A C 2.359 179.919 177.584 -0.040 0.000 1.195 89 A CA 2.766 54.763 52.037 -0.067 0.000 0.622 89 A CB -0.894 18.093 19.000 -0.022 0.000 0.831 89 A HN 1.991 nan 8.150 nan 0.000 0.444 90 G N -1.438 107.346 108.800 -0.027 0.000 3.279 90 G HA2 0.116 4.076 3.960 -0.000 0.000 0.230 90 G HA3 0.116 4.076 3.960 -0.000 0.000 0.230 90 G C 1.226 176.115 174.900 -0.018 0.000 1.230 90 G CA 0.293 45.391 45.100 -0.004 0.000 0.891 90 G HN 0.371 nan 8.290 nan 0.000 0.518 91 R N 0.461 120.934 120.500 -0.046 0.000 2.064 91 R HA -0.037 4.303 4.340 -0.000 0.000 0.228 91 R C 2.099 178.384 176.300 -0.025 0.000 1.144 91 R CA 1.505 57.577 56.100 -0.046 0.000 0.932 91 R CB -0.283 29.969 30.300 -0.080 0.000 0.833 91 R HN 0.281 nan 8.270 nan 0.000 0.429 92 E N 0.565 120.751 120.200 -0.024 0.000 2.047 92 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 92 E C 1.990 178.589 176.600 -0.003 0.000 0.987 92 E CA 1.065 57.457 56.400 -0.013 0.000 0.799 92 E CB -0.117 29.575 29.700 -0.013 0.000 0.752 92 E HN 0.211 nan 8.360 nan 0.000 0.449 93 Q N -0.473 119.329 119.800 0.004 0.000 2.308 93 Q HA -0.140 4.200 4.340 -0.000 0.000 0.209 93 Q C 1.839 177.846 176.000 0.012 0.000 0.985 93 Q CA 1.269 57.081 55.803 0.016 0.000 0.881 93 Q CB -0.219 28.538 28.738 0.032 0.000 0.917 93 Q HN 0.329 nan 8.270 nan 0.000 0.443 94 A N 0.251 123.075 122.820 0.006 0.000 1.874 94 A HA -0.084 4.236 4.320 -0.000 0.000 0.214 94 A C 2.101 179.687 177.584 0.003 0.000 1.189 94 A CA 0.704 52.744 52.037 0.005 0.000 0.615 94 A CB -0.454 18.553 19.000 0.010 0.000 0.830 94 A HN 0.304 nan 8.150 nan 0.000 0.443 95 I N -0.439 120.131 120.570 0.000 0.000 2.099 95 I HA -0.326 3.844 4.170 -0.000 0.000 0.239 95 I C 2.751 178.867 176.117 -0.002 0.000 1.066 95 I CA 1.700 62.998 61.300 -0.003 0.000 1.324 95 I CB -0.626 37.371 38.000 -0.006 0.000 1.037 95 I HN 0.302 nan 8.210 nan 0.000 0.401 96 R N 1.164 121.664 120.500 0.001 0.000 2.136 96 R HA -0.232 4.108 4.340 -0.000 0.000 0.242 96 R C 2.341 178.643 176.300 0.004 0.000 1.131 96 R CA 1.933 58.035 56.100 0.003 0.000 0.937 96 R CB -0.863 29.442 30.300 0.008 0.000 0.863 96 R HN 0.436 nan 8.270 nan 0.000 0.435 97 A N 0.897 123.720 122.820 0.006 0.000 2.178 97 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 97 A C 2.087 179.668 177.584 -0.004 0.000 1.157 97 A CA 0.923 52.961 52.037 0.003 0.000 0.689 97 A CB -0.331 18.669 19.000 0.001 0.000 0.787 97 A HN 0.206 nan 8.150 nan 0.000 0.465 98 L N -1.479 119.741 121.223 -0.005 0.000 2.084 98 L HA -0.159 4.181 4.340 -0.000 0.000 0.202 98 L C 2.828 179.693 176.870 -0.008 0.000 1.074 98 L CA 1.194 56.028 54.840 -0.008 0.000 0.757 98 L CB -0.663 41.390 42.059 -0.009 0.000 0.918 98 L HN 0.482 nan 8.230 nan 0.000 0.444 99 Q N 0.267 120.063 119.800 -0.007 0.000 2.014 99 Q HA -0.187 4.153 4.340 -0.000 0.000 0.207 99 Q C 1.264 177.261 176.000 -0.004 0.000 0.993 99 Q CA 1.751 57.550 55.803 -0.006 0.000 0.850 99 Q CB -0.357 28.378 28.738 -0.005 0.000 0.916 99 Q HN 0.471 nan 8.270 nan 0.000 0.417 100 A N 0.844 123.663 122.820 -0.002 0.000 3.077 100 A HA 0.177 4.497 4.320 -0.000 0.000 0.255 100 A C 0.706 178.289 177.584 -0.001 0.000 1.728 100 A CA 0.427 52.464 52.037 -0.000 0.000 1.383 100 A CB -0.447 18.555 19.000 0.003 0.000 1.097 100 A HN 0.367 nan 8.150 nan 0.000 0.634 101 S N -2.062 113.636 115.700 -0.004 0.000 2.700 101 S HA 0.440 4.910 4.470 -0.000 0.000 0.272 101 S C 1.008 175.605 174.600 -0.006 0.000 1.052 101 S CA 0.803 58.999 58.200 -0.006 0.000 1.317 101 S CB -0.061 63.133 63.200 -0.010 0.000 1.212 101 S HN 1.940 nan 8.310 nan 0.000 0.675 102 G N 1.174 109.971 108.800 -0.004 0.000 2.227 102 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.168 102 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.168 102 G C -0.428 174.471 174.900 -0.003 0.000 1.006 102 G CA -0.134 44.964 45.100 -0.003 0.000 0.684 102 G HN 0.383 nan 8.290 nan 0.000 0.489 103 L N 1.094 122.314 121.223 -0.005 0.000 2.317 103 L HA 0.553 4.893 4.340 -0.000 0.000 0.281 103 L C 0.421 177.287 176.870 -0.007 0.000 1.024 103 L CA -0.506 54.330 54.840 -0.006 0.000 0.810 103 L CB 1.624 43.677 42.059 -0.009 0.000 1.240 103 L HN 0.351 nan 8.230 nan 0.000 0.427 104 Q N 2.663 122.459 119.800 -0.007 0.000 2.441 104 Q HA 0.246 4.586 4.340 -0.000 0.000 0.234 104 Q C -0.194 175.798 176.000 -0.012 0.000 1.078 104 Q CA -0.520 55.278 55.803 -0.008 0.000 0.907 104 Q CB 0.879 29.613 28.738 -0.006 0.000 1.269 104 Q HN 0.553 nan 8.270 nan 0.000 0.502 105 V N 2.754 122.659 119.914 -0.014 0.000 2.357 105 V HA -0.029 4.091 4.120 -0.000 0.000 0.239 105 V C 0.921 177.003 176.094 -0.019 0.000 1.168 105 V CA 0.123 62.411 62.300 -0.020 0.000 1.262 105 V CB -0.537 31.275 31.823 -0.018 0.000 1.314 105 V HN 0.767 nan 8.190 nan 0.000 0.486 106 K N 3.063 123.450 120.400 -0.021 0.000 2.052 106 K HA -0.143 4.177 4.320 -0.000 0.000 0.215 106 K C 0.867 177.455 176.600 -0.019 0.000 1.053 106 K CA 1.975 58.251 56.287 -0.018 0.000 0.934 106 K CB -0.187 32.301 32.500 -0.020 0.000 0.717 106 K HN 0.976 nan 8.250 nan 0.000 0.450 107 S N -0.862 114.822 115.700 -0.026 0.000 2.565 107 S HA 0.495 4.965 4.470 -0.000 0.000 0.274 107 S C -1.316 173.264 174.600 -0.033 0.000 1.144 107 S CA -1.176 57.010 58.200 -0.025 0.000 0.849 107 S CB 1.220 64.407 63.200 -0.021 0.000 1.103 107 S HN 0.013 nan 8.310 nan 0.000 0.455 108 I N 1.783 122.337 120.570 -0.026 0.000 2.362 108 I HA 0.592 4.762 4.170 -0.000 0.000 0.289 108 I C -0.720 175.385 176.117 -0.021 0.000 0.994 108 I CA -0.534 60.750 61.300 -0.027 0.000 1.158 108 I CB 1.652 39.640 38.000 -0.020 0.000 1.315 108 I HN 0.638 nan 8.210 nan 0.000 0.451 109 V N 4.609 124.508 119.914 -0.024 0.000 2.604 109 V HA 0.388 4.508 4.120 -0.000 0.000 0.305 109 V C -0.662 175.434 176.094 0.003 0.000 1.043 109 V CA -0.761 61.533 62.300 -0.009 0.000 0.888 109 V CB 2.106 33.923 31.823 -0.009 0.000 0.995 109 V HN 0.690 nan 8.190 nan 0.000 0.429 110 D N 2.454 122.861 120.400 0.013 0.000 2.443 110 D HA 0.264 4.904 4.640 -0.000 0.000 0.221 110 D C -0.361 175.961 176.300 0.037 0.000 1.097 110 D CA -0.155 53.858 54.000 0.022 0.000 0.865 110 D CB 0.925 41.733 40.800 0.012 0.000 1.034 110 D HN 0.534 nan 8.370 nan 0.000 0.511 111 D N 3.296 123.731 120.400 0.058 0.000 3.163 111 D HA 0.108 4.748 4.640 -0.000 0.000 0.284 111 D C -0.586 175.756 176.300 0.070 0.000 1.368 111 D CA -0.383 53.660 54.000 0.072 0.000 0.895 111 D CB 0.005 40.867 40.800 0.103 0.000 1.061 111 D HN 0.214 nan 8.370 nan 0.000 0.496 112 T N 2.997 117.581 114.554 0.051 0.000 2.870 112 T HA 0.233 4.583 4.350 -0.000 0.000 0.300 112 T C -2.123 172.606 174.700 0.049 0.000 0.989 112 T CA -0.842 61.285 62.100 0.044 0.000 1.139 112 T CB 1.228 70.112 68.868 0.026 0.000 0.920 112 T HN 0.258 nan 8.240 nan 0.000 0.537 113 P HA 0.313 nan 4.420 nan 0.000 0.282 113 P C -0.923 176.399 177.300 0.037 0.000 1.274 113 P CA -0.342 62.780 63.100 0.036 0.000 0.770 113 P CB 0.919 32.638 31.700 0.032 0.000 0.867 114 V N 6.169 126.103 119.914 0.034 0.000 2.495 114 V HA 0.519 4.639 4.120 -0.000 0.000 0.298 114 V C -2.280 173.816 176.094 0.005 0.000 1.031 114 V CA -2.228 60.102 62.300 0.050 0.000 0.871 114 V CB 1.743 33.620 31.823 0.090 0.000 0.988 114 V HN 0.526 nan 8.190 nan 0.000 0.432 115 P HA 0.437 nan 4.420 nan 0.000 0.282 115 P C -0.749 176.589 177.300 0.064 0.000 1.249 115 P CA -0.300 62.763 63.100 -0.061 0.000 0.806 115 P CB 0.810 32.502 31.700 -0.013 0.000 0.984 116 H N 1.200 120.282 119.070 0.019 0.000 2.770 116 H HA 0.221 4.777 4.556 -0.000 0.000 0.315 116 H C -0.033 175.305 175.328 0.016 0.000 1.127 116 H CA -0.426 55.632 56.048 0.017 0.000 1.155 116 H CB -1.367 28.404 29.762 0.014 0.000 1.397 116 H HN 0.572 nan 8.280 nan 0.000 0.538 117 N N -0.302 118.464 118.700 0.110 0.000 2.890 117 N HA -0.114 4.626 4.740 -0.000 0.000 0.257 117 N C 0.926 176.462 175.510 0.044 0.000 1.111 117 N CA 0.088 53.178 53.050 0.067 0.000 0.669 117 N CB -0.677 37.847 38.487 0.062 0.000 0.950 117 N HN 0.592 nan 8.380 nan 0.000 0.568 118 G N -0.298 108.517 108.800 0.025 0.000 2.670 118 G HA2 0.146 4.106 3.960 -0.000 0.000 0.219 118 G HA3 0.146 4.106 3.960 -0.000 0.000 0.219 118 G C 0.543 175.448 174.900 0.008 0.000 1.342 118 G CA 0.830 45.936 45.100 0.009 0.000 0.902 118 G HN 0.496 nan 8.290 nan 0.000 0.553 119 C N -0.056 119.247 119.300 0.005 0.000 2.351 119 C HA 0.690 5.150 4.460 -0.000 0.000 0.359 119 C C 0.702 175.696 174.990 0.007 0.000 1.193 119 C CA -1.011 58.008 59.018 0.001 0.000 2.270 119 C CB 1.150 28.884 27.740 -0.009 0.000 2.369 119 C HN 0.624 nan 8.230 nan 0.000 0.553 120 R N 1.552 122.053 120.500 0.001 0.000 2.491 120 R HA 0.369 4.708 4.340 -0.000 0.000 0.283 120 R C -2.437 173.860 176.300 -0.004 0.000 1.072 120 R CA -0.349 55.754 56.100 0.004 0.000 1.048 120 R CB 0.045 30.344 30.300 -0.001 0.000 0.983 120 R HN 0.522 nan 8.270 nan 0.000 0.450 121 P HA 0.192 nan 4.420 nan 0.000 0.278 121 P C -0.837 176.434 177.300 -0.048 0.000 1.266 121 P CA -0.652 62.444 63.100 -0.006 0.000 0.807 121 P CB 0.658 32.412 31.700 0.090 0.000 1.094 122 K N 0.187 120.497 120.400 -0.150 0.000 2.185 122 K HA -0.011 4.309 4.320 -0.000 0.000 0.245 122 K C 1.348 177.919 176.600 -0.048 0.000 1.035 122 K CA -0.003 56.194 56.287 -0.150 0.000 0.847 122 K CB 0.134 32.456 32.500 -0.296 0.000 1.056 122 K HN 0.332 nan 8.250 nan 0.000 0.518 123 K N 1.314 121.696 120.400 -0.029 0.000 2.057 123 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 123 K C 2.015 178.657 176.600 0.070 0.000 1.050 123 K CA 1.425 57.722 56.287 0.017 0.000 0.935 123 K CB 0.060 32.563 32.500 0.006 0.000 0.715 123 K HN 0.342 nan 8.250 nan 0.000 0.439 124 K N -0.116 120.345 120.400 0.102 0.000 2.044 124 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 124 K C 1.389 178.194 176.600 0.341 0.000 1.049 124 K CA 1.470 57.884 56.287 0.213 0.000 0.927 124 K CB -0.099 32.579 32.500 0.298 0.000 0.713 124 K HN 0.094 nan 8.250 nan 0.000 0.443 125 F N 0.466 120.389 119.950 -0.045 0.000 2.804 125 F HA 0.115 4.642 4.527 -0.000 0.000 0.303 125 F C 1.242 177.027 175.800 -0.025 0.000 1.154 125 F CA 0.400 58.375 58.000 -0.042 0.000 1.401 125 F CB -0.024 38.953 39.000 -0.038 0.000 1.106 125 F HN -0.074 nan 8.300 nan 0.000 0.568 126 R N 0.365 120.960 120.500 0.158 0.000 2.834 126 R HA 0.134 4.474 4.340 -0.000 0.000 0.362 126 R C 1.232 177.561 176.300 0.050 0.000 1.147 126 R CA -0.041 56.110 56.100 0.085 0.000 1.125 126 R CB 0.122 30.460 30.300 0.063 0.000 1.361 126 R HN -0.153 nan 8.270 nan 0.000 0.598 127 K N -0.172 120.251 120.400 0.038 0.000 2.366 127 K HA 0.087 4.407 4.320 -0.000 0.000 0.198 127 K C 0.520 177.128 176.600 0.013 0.000 1.044 127 K CA 0.310 56.608 56.287 0.018 0.000 0.973 127 K CB 0.431 32.933 32.500 0.004 0.000 0.767 127 K HN 0.201 nan 8.250 nan 0.000 0.475 128 A N 2.083 124.913 122.820 0.016 0.000 2.343 128 A HA 0.214 4.534 4.320 -0.000 0.000 0.305 128 A C 0.653 178.247 177.584 0.017 0.000 1.308 128 A CA -0.184 51.861 52.037 0.013 0.000 0.949 128 A CB 0.192 19.200 19.000 0.013 0.000 1.148 128 A HN 0.164 nan 8.150 nan 0.000 0.545 129 S N 0.000 115.708 115.700 0.013 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.208 58.200 0.013 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