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 2x9r_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 0.000 176.547 176.600 -0.088 0.000 0.988 11 K CA 0.000 56.228 56.287 -0.099 0.000 0.838 11 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 12 R N 2.257 122.736 120.500 -0.034 0.000 2.758 12 R HA -0.007 4.333 4.340 -0.000 0.000 0.263 12 R C -0.896 175.403 176.300 -0.001 0.000 1.010 12 R CA 1.008 57.104 56.100 -0.007 0.000 1.114 12 R CB 0.386 30.699 30.300 0.022 0.000 0.985 12 R HN 0.285 nan 8.270 nan 0.000 0.439 13 Q N 2.702 122.512 119.800 0.016 0.000 2.269 13 Q HA 0.289 4.629 4.340 -0.000 0.000 0.263 13 Q C -1.320 174.713 176.000 0.056 0.000 0.983 13 Q CA -0.835 54.995 55.803 0.045 0.000 0.777 13 Q CB 2.435 31.178 28.738 0.009 0.000 1.273 13 Q HN 0.533 nan 8.270 nan 0.000 0.440 14 V N -1.165 118.797 119.914 0.080 0.000 2.483 14 V HA 0.781 4.901 4.120 -0.000 0.000 0.295 14 V C 0.631 176.761 176.094 0.059 0.000 1.035 14 V CA -0.270 62.066 62.300 0.060 0.000 0.896 14 V CB 1.368 33.226 31.823 0.059 0.000 0.986 14 V HN 0.871 nan 8.190 nan 0.000 0.447 15 A N 3.142 125.987 122.820 0.041 0.000 2.123 15 A HA 0.332 4.652 4.320 -0.000 0.000 0.214 15 A C 1.355 178.956 177.584 0.028 0.000 1.152 15 A CA 0.980 53.038 52.037 0.035 0.000 0.728 15 A CB -0.140 18.876 19.000 0.025 0.000 0.814 15 A HN 1.067 nan 8.150 nan 0.000 0.464 16 S N -1.968 113.748 115.700 0.027 0.000 2.568 16 S HA 0.722 5.191 4.470 -0.000 0.000 0.302 16 S C 0.011 174.625 174.600 0.023 0.000 1.082 16 S CA 0.148 58.360 58.200 0.020 0.000 1.009 16 S CB 1.574 64.783 63.200 0.015 0.000 1.069 16 S HN 1.106 nan 8.310 nan 0.000 0.500 17 G N 2.816 111.624 108.800 0.013 0.000 2.450 17 G HA2 0.495 4.455 3.960 -0.000 0.000 0.273 17 G HA3 0.495 4.455 3.960 -0.000 0.000 0.273 17 G C -1.755 173.142 174.900 -0.006 0.000 1.221 17 G CA -0.715 44.394 45.100 0.016 0.000 0.900 17 G HN 0.747 nan 8.290 nan 0.000 0.483 18 R N -1.085 119.411 120.500 -0.006 0.000 2.836 18 R HA 0.774 5.114 4.340 -0.000 0.000 0.269 18 R C -1.233 175.029 176.300 -0.062 0.000 1.010 18 R CA -0.519 55.539 56.100 -0.070 0.000 0.930 18 R CB 2.422 32.653 30.300 -0.114 0.000 1.218 18 R HN 0.960 nan 8.270 nan 0.000 0.473 19 A N 1.598 124.322 122.820 -0.159 0.000 2.375 19 A HA 0.549 4.869 4.320 -0.000 0.000 0.295 19 A C -1.767 175.717 177.584 -0.166 0.000 1.066 19 A CA -0.486 51.507 52.037 -0.074 0.000 0.722 19 A CB 0.727 19.705 19.000 -0.036 0.000 1.206 19 A HN 0.612 nan 8.150 nan 0.000 0.435 20 Y N 1.686 122.010 120.300 0.041 0.000 2.330 20 Y HA 0.576 5.126 4.550 -0.000 0.000 0.336 20 Y C -0.099 175.845 175.900 0.073 0.000 1.036 20 Y CA -0.396 57.735 58.100 0.053 0.000 1.125 20 Y CB 1.663 40.152 38.460 0.049 0.000 1.194 20 Y HN 0.513 nan 8.280 nan 0.000 0.469 21 I N 3.228 123.929 120.570 0.218 0.000 2.339 21 I HA 0.184 4.354 4.170 -0.000 0.000 0.290 21 I C -0.687 175.553 176.117 0.205 0.000 0.994 21 I CA -0.663 60.738 61.300 0.168 0.000 1.191 21 I CB 0.895 38.949 38.000 0.090 0.000 1.343 21 I HN 0.518 nan 8.210 nan 0.000 0.458 22 H N 5.554 124.683 119.070 0.098 0.000 2.718 22 H HA 0.771 5.327 4.556 -0.000 0.000 0.295 22 H C -0.723 174.649 175.328 0.073 0.000 1.051 22 H CA -0.526 55.570 56.048 0.079 0.000 1.260 22 H CB 1.016 30.812 29.762 0.058 0.000 1.403 22 H HN 0.668 nan 8.280 nan 0.000 0.488 23 A N 4.154 126.885 122.820 -0.149 0.000 2.322 23 A HA 0.468 4.788 4.320 -0.000 0.000 0.327 23 A C -0.507 177.007 177.584 -0.118 0.000 1.394 23 A CA -0.526 51.463 52.037 -0.079 0.000 0.921 23 A CB 0.009 18.987 19.000 -0.036 0.000 1.153 23 A HN 0.666 nan 8.150 nan 0.000 0.523 24 S N 1.931 117.604 115.700 -0.045 0.000 2.456 24 S HA 0.452 4.922 4.470 -0.000 0.000 0.316 24 S C 0.515 175.216 174.600 0.168 0.000 1.089 24 S CA -0.559 57.676 58.200 0.059 0.000 1.101 24 S CB 0.392 63.640 63.200 0.079 0.000 0.995 24 S HN 0.497 nan 8.310 nan 0.000 0.468 25 Y N 2.656 122.952 120.300 -0.006 0.000 2.397 25 Y HA -0.360 4.190 4.550 -0.000 0.000 0.264 25 Y C 2.489 178.398 175.900 0.015 0.000 1.347 25 Y CA 2.318 60.419 58.100 0.002 0.000 1.067 25 Y CB -0.430 38.034 38.460 0.006 0.000 0.868 25 Y HN 0.830 nan 8.280 nan 0.000 0.535 26 N N -0.342 118.466 118.700 0.180 0.000 2.405 26 N HA -0.044 4.696 4.740 -0.000 0.000 0.175 26 N C -0.068 175.490 175.510 0.080 0.000 1.051 26 N CA 0.708 53.824 53.050 0.110 0.000 0.899 26 N CB 0.144 38.695 38.487 0.106 0.000 1.000 26 N HN 0.474 nan 8.380 nan 0.000 0.451 27 N N -1.652 117.103 118.700 0.093 0.000 2.825 27 N HA 0.306 5.046 4.740 -0.000 0.000 0.253 27 N C -2.058 173.510 175.510 0.097 0.000 1.426 27 N CA -0.366 52.738 53.050 0.091 0.000 0.851 27 N CB 1.723 40.274 38.487 0.107 0.000 1.470 27 N HN -0.236 nan 8.380 nan 0.000 0.517 28 T N 1.155 115.771 114.554 0.103 0.000 2.881 28 T HA 0.578 4.928 4.350 -0.000 0.000 0.290 28 T C -1.130 173.659 174.700 0.148 0.000 1.000 28 T CA -0.383 61.783 62.100 0.109 0.000 0.978 28 T CB 0.604 69.514 68.868 0.070 0.000 0.997 28 T HN 0.468 nan 8.240 nan 0.000 0.443 29 I N 3.561 124.248 120.570 0.194 0.000 2.534 29 I HA 0.642 4.812 4.170 -0.000 0.000 0.288 29 I C -1.091 175.152 176.117 0.210 0.000 1.077 29 I CA -1.081 60.341 61.300 0.204 0.000 1.051 29 I CB 1.240 39.347 38.000 0.178 0.000 1.234 29 I HN 0.517 nan 8.210 nan 0.000 0.425 30 V N 2.959 122.990 119.914 0.195 0.000 2.459 30 V HA 0.713 4.833 4.120 -0.000 0.000 0.295 30 V C -0.438 175.784 176.094 0.213 0.000 1.029 30 V CA -0.264 62.144 62.300 0.181 0.000 0.874 30 V CB 1.444 33.341 31.823 0.123 0.000 0.985 30 V HN 0.772 nan 8.190 nan 0.000 0.438 31 T N 5.694 120.378 114.554 0.217 0.000 2.881 31 T HA 0.629 4.979 4.350 -0.000 0.000 0.291 31 T C -0.599 174.223 174.700 0.203 0.000 0.990 31 T CA -0.369 61.870 62.100 0.232 0.000 0.976 31 T CB 0.613 69.592 68.868 0.184 0.000 0.970 31 T HN 0.683 nan 8.240 nan 0.000 0.438 32 I N 5.630 126.281 120.570 0.136 0.000 2.312 32 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 32 I C 1.465 177.633 176.117 0.085 0.000 1.031 32 I CA -0.533 60.818 61.300 0.085 0.000 1.293 32 I CB 1.264 39.271 38.000 0.011 0.000 1.403 32 I HN 0.688 nan 8.210 nan 0.000 0.484 33 T N 1.556 116.185 114.554 0.125 0.000 2.920 33 T HA 0.454 4.804 4.350 -0.000 0.000 0.292 33 T C -0.236 174.509 174.700 0.074 0.000 1.093 33 T CA -0.639 61.531 62.100 0.118 0.000 0.944 33 T CB 1.302 70.290 68.868 0.199 0.000 1.605 33 T HN 0.567 nan 8.240 nan 0.000 0.590 34 D N -0.906 119.541 120.400 0.078 0.000 2.666 34 D HA 0.429 5.069 4.640 -0.000 0.000 0.252 34 D C -2.352 173.984 176.300 0.060 0.000 1.143 34 D CA -2.283 51.754 54.000 0.062 0.000 1.096 34 D CB -0.266 40.574 40.800 0.066 0.000 1.260 34 D HN 0.214 nan 8.370 nan 0.000 0.633 35 P HA 0.041 nan 4.420 nan 0.000 0.231 35 P C -0.466 176.865 177.300 0.051 0.000 1.158 35 P CA 1.081 64.206 63.100 0.041 0.000 0.763 35 P CB 0.146 31.866 31.700 0.033 0.000 0.805 36 D N -2.160 118.276 120.400 0.060 0.000 2.804 36 D HA 0.265 4.905 4.640 -0.000 0.000 0.308 36 D C 1.458 177.802 176.300 0.074 0.000 1.371 36 D CA 0.066 54.102 54.000 0.061 0.000 0.823 36 D CB -0.298 40.528 40.800 0.044 0.000 1.126 36 D HN -0.031 nan 8.370 nan 0.000 0.467 37 G N 1.029 109.900 108.800 0.118 0.000 2.382 37 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.259 37 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.259 37 G C 0.623 175.566 174.900 0.072 0.000 1.009 37 G CA -0.084 45.096 45.100 0.132 0.000 0.625 37 G HN 0.379 nan 8.290 nan 0.000 0.541 38 N N 2.701 121.435 118.700 0.057 0.000 2.418 38 N HA 0.230 4.970 4.740 -0.000 0.000 0.277 38 N C -2.483 173.061 175.510 0.057 0.000 1.317 38 N CA -0.348 52.728 53.050 0.044 0.000 0.922 38 N CB 0.572 39.086 38.487 0.045 0.000 1.194 38 N HN 0.210 nan 8.380 nan 0.000 0.485 39 P HA -0.065 nan 4.420 nan 0.000 0.261 39 P C 0.659 177.995 177.300 0.060 0.000 1.165 39 P CA 0.142 63.280 63.100 0.064 0.000 0.759 39 P CB 0.701 32.435 31.700 0.057 0.000 0.772 40 I N 0.830 121.410 120.570 0.017 0.000 3.300 40 I HA 0.143 4.313 4.170 -0.000 0.000 0.279 40 I C 1.109 177.080 176.117 -0.245 0.000 1.172 40 I CA 1.391 62.629 61.300 -0.103 0.000 1.431 40 I CB -0.336 37.571 38.000 -0.154 0.000 1.240 40 I HN 0.352 nan 8.210 nan 0.000 0.453 41 T N 1.074 115.552 114.554 -0.128 0.000 2.831 41 T HA 0.433 4.783 4.350 -0.000 0.000 0.333 41 T C -2.327 172.404 174.700 0.052 0.000 1.684 41 T CA -0.681 61.344 62.100 -0.126 0.000 1.049 41 T CB 1.198 69.865 68.868 -0.335 0.000 1.518 41 T HN 0.255 nan 8.240 nan 0.000 0.491 42 W N 1.182 122.440 121.300 -0.071 0.000 3.038 42 W HA 0.840 5.500 4.660 -0.000 0.000 0.347 42 W C -1.382 175.119 176.519 -0.030 0.000 1.219 42 W CA -0.968 56.354 57.345 -0.037 0.000 1.142 42 W CB 0.855 30.299 29.460 -0.027 0.000 1.484 42 W HN 0.919 nan 8.180 nan 0.000 0.586 43 S N 0.593 116.405 115.700 0.187 0.000 2.578 43 S HA 0.662 5.132 4.470 -0.000 0.000 0.272 43 S C -1.097 173.648 174.600 0.242 0.000 1.145 43 S CA 0.143 58.346 58.200 0.006 0.000 0.835 43 S CB 1.078 64.202 63.200 -0.127 0.000 1.104 43 S HN 1.156 nan 8.310 nan 0.000 0.458 44 S N 0.942 116.757 115.700 0.192 0.000 2.752 44 S HA 0.672 5.142 4.470 -0.000 0.000 0.284 44 S C 1.179 175.850 174.600 0.117 0.000 1.189 44 S CA -0.185 58.128 58.200 0.189 0.000 0.835 44 S CB 0.533 63.890 63.200 0.261 0.000 1.192 44 S HN 1.385 nan 8.310 nan 0.000 0.506 45 G N 0.431 109.303 108.800 0.119 0.000 2.442 45 G HA2 0.046 4.006 3.960 -0.000 0.000 0.219 45 G HA3 0.046 4.006 3.960 -0.000 0.000 0.219 45 G C 1.301 176.275 174.900 0.125 0.000 1.141 45 G CA 1.006 46.177 45.100 0.118 0.000 0.763 45 G HN 1.224 nan 8.290 nan 0.000 0.554 46 G N 0.369 109.248 108.800 0.130 0.000 2.408 46 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 46 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 46 G C 1.780 176.729 174.900 0.081 0.000 1.150 46 G CA 1.284 46.456 45.100 0.119 0.000 0.776 46 G HN 0.352 nan 8.290 nan 0.000 0.542 47 V N 1.831 121.788 119.914 0.071 0.000 2.295 47 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 47 V C 2.761 178.820 176.094 -0.057 0.000 1.049 47 V CA 0.993 63.283 62.300 -0.015 0.000 1.024 47 V CB -0.499 31.262 31.823 -0.104 0.000 0.648 47 V HN 0.243 nan 8.190 nan 0.000 0.447 48 I N 0.703 121.237 120.570 -0.060 0.000 2.236 48 I HA -0.211 3.959 4.170 -0.000 0.000 0.249 48 I C 1.992 178.010 176.117 -0.164 0.000 1.102 48 I CA 2.164 63.389 61.300 -0.126 0.000 1.365 48 I CB -1.466 36.448 38.000 -0.142 0.000 1.051 48 I HN 0.629 nan 8.210 nan 0.000 0.420 49 G N -1.833 106.905 108.800 -0.103 0.000 2.485 49 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.181 49 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.181 49 G C 0.248 175.139 174.900 -0.015 0.000 0.999 49 G CA -0.535 44.505 45.100 -0.100 0.000 0.721 49 G HN 0.321 nan 8.290 nan 0.000 0.486 50 Y N 1.633 121.935 120.300 0.003 0.000 2.393 50 Y HA 0.505 5.055 4.550 -0.000 0.000 0.338 50 Y C 0.678 176.595 175.900 0.027 0.000 1.029 50 Y CA -0.146 57.965 58.100 0.018 0.000 1.239 50 Y CB 0.990 39.459 38.460 0.014 0.000 1.170 50 Y HN 0.028 nan 8.280 nan 0.000 0.515 51 K N 3.389 123.924 120.400 0.225 0.000 2.426 51 K HA 0.642 4.962 4.320 -0.000 0.000 0.254 51 K C -0.061 176.588 176.600 0.081 0.000 0.936 51 K CA -0.003 56.359 56.287 0.125 0.000 0.801 51 K CB 1.487 34.046 32.500 0.099 0.000 1.139 51 K HN 0.872 nan 8.250 nan 0.000 0.424 52 G N 1.352 110.188 108.800 0.059 0.000 2.348 52 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.199 52 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.199 52 G C 0.361 175.275 174.900 0.023 0.000 1.235 52 G CA 0.087 45.208 45.100 0.035 0.000 1.264 52 G HN 0.669 nan 8.290 nan 0.000 0.543 53 S N -0.150 115.551 115.700 0.001 0.000 2.478 53 S HA 0.125 4.595 4.470 -0.000 0.000 0.222 53 S C 1.478 176.054 174.600 -0.039 0.000 1.008 53 S CA 0.964 59.161 58.200 -0.004 0.000 0.928 53 S CB 0.011 63.208 63.200 -0.005 0.000 0.781 53 S HN 0.614 nan 8.310 nan 0.000 0.518 54 R N 1.539 121.985 120.500 -0.089 0.000 4.160 54 R HA 0.250 4.590 4.340 -0.000 0.000 0.216 54 R C 0.836 177.031 176.300 -0.175 0.000 2.009 54 R CA 0.159 56.131 56.100 -0.213 0.000 1.664 54 R CB -0.185 29.875 30.300 -0.400 0.000 1.216 54 R HN 0.466 nan 8.270 nan 0.000 0.648 55 K N -1.554 118.822 120.400 -0.040 0.000 2.462 55 K HA 0.081 4.401 4.320 -0.000 0.000 0.201 55 K C 1.703 178.325 176.600 0.036 0.000 1.268 55 K CA 0.411 56.722 56.287 0.040 0.000 0.933 55 K CB 0.814 33.358 32.500 0.074 0.000 1.162 55 K HN 0.234 nan 8.250 nan 0.000 0.527 56 G N 1.566 110.374 108.800 0.013 0.000 2.920 56 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.208 56 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.208 56 G C 0.636 175.525 174.900 -0.019 0.000 1.159 56 G CA 0.351 45.454 45.100 0.005 0.000 0.784 56 G HN 0.181 nan 8.290 nan 0.000 0.535 57 T N 1.279 115.820 114.554 -0.023 0.000 2.903 57 T HA 0.189 4.539 4.350 -0.000 0.000 0.314 57 T C -0.319 174.397 174.700 0.026 0.000 1.078 57 T CA -0.923 61.166 62.100 -0.019 0.000 1.114 57 T CB 1.578 70.413 68.868 -0.055 0.000 0.987 57 T HN -0.024 nan 8.240 nan 0.000 0.548 58 P HA -0.132 nan 4.420 nan 0.000 0.216 58 P C 1.178 178.564 177.300 0.144 0.000 1.153 58 P CA 1.138 64.279 63.100 0.069 0.000 0.848 58 P CB -0.206 31.526 31.700 0.053 0.000 0.787 59 Y N 1.472 121.799 120.300 0.044 0.000 2.224 59 Y HA -0.105 4.445 4.550 -0.000 0.000 0.289 59 Y C 2.556 178.543 175.900 0.145 0.000 1.146 59 Y CA 1.081 59.237 58.100 0.093 0.000 1.182 59 Y CB -1.248 37.288 38.460 0.127 0.000 0.983 59 Y HN -0.067 nan 8.280 nan 0.000 0.524 60 A N 0.428 123.323 122.820 0.127 0.000 1.841 60 A HA -0.058 4.262 4.320 -0.000 0.000 0.214 60 A C 2.458 180.052 177.584 0.016 0.000 1.195 60 A CA 1.972 54.072 52.037 0.104 0.000 0.611 60 A CB -1.557 17.562 19.000 0.199 0.000 0.835 60 A HN 0.532 nan 8.150 nan 0.000 0.443 61 A N -0.909 121.936 122.820 0.041 0.000 2.131 61 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 61 A C 2.100 179.692 177.584 0.013 0.000 1.158 61 A CA 1.840 53.897 52.037 0.033 0.000 0.665 61 A CB -0.488 18.533 19.000 0.035 0.000 0.795 61 A HN 0.744 nan 8.150 nan 0.000 0.460 62 Q N -0.238 119.562 119.800 -0.000 0.000 1.961 62 Q HA -0.042 4.298 4.340 -0.000 0.000 0.197 62 Q C 1.950 177.913 176.000 -0.063 0.000 0.977 62 Q CA 1.112 56.913 55.803 -0.005 0.000 0.830 62 Q CB -0.286 28.484 28.738 0.052 0.000 0.896 62 Q HN 0.591 nan 8.270 nan 0.000 0.437 63 L N 0.825 121.941 121.223 -0.177 0.000 2.103 63 L HA -0.277 4.063 4.340 -0.000 0.000 0.215 63 L C 2.612 179.411 176.870 -0.118 0.000 1.080 63 L CA 1.290 56.008 54.840 -0.203 0.000 0.764 63 L CB -0.860 40.974 42.059 -0.374 0.000 0.890 63 L HN 0.391 nan 8.230 nan 0.000 0.435 64 A N 0.130 122.902 122.820 -0.080 0.000 1.877 64 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 64 A C 2.562 180.135 177.584 -0.017 0.000 1.186 64 A CA 1.668 53.684 52.037 -0.036 0.000 0.620 64 A CB -0.710 18.297 19.000 0.013 0.000 0.822 64 A HN 0.403 nan 8.150 nan 0.000 0.443 65 A N -0.522 122.295 122.820 -0.005 0.000 2.024 65 A HA 0.010 4.330 4.320 -0.000 0.000 0.220 65 A C 2.114 179.692 177.584 -0.011 0.000 1.164 65 A CA 1.463 53.503 52.037 0.005 0.000 0.643 65 A CB -0.487 18.520 19.000 0.012 0.000 0.806 65 A HN 0.496 nan 8.150 nan 0.000 0.451 66 L N -1.179 120.028 121.223 -0.027 0.000 2.062 66 L HA -0.093 4.247 4.340 -0.000 0.000 0.202 66 L C 2.460 179.303 176.870 -0.044 0.000 1.079 66 L CA 1.324 56.146 54.840 -0.031 0.000 0.755 66 L CB -0.813 41.225 42.059 -0.035 0.000 0.913 66 L HN 0.371 nan 8.230 nan 0.000 0.445 67 D N 0.648 121.010 120.400 -0.063 0.000 2.191 67 D HA -0.247 4.393 4.640 -0.000 0.000 0.195 67 D C 1.940 178.186 176.300 -0.089 0.000 1.003 67 D CA 1.785 55.736 54.000 -0.081 0.000 0.867 67 D CB 0.366 41.103 40.800 -0.104 0.000 0.926 67 D HN 0.335 nan 8.370 nan 0.000 0.450 68 A N 0.683 123.459 122.820 -0.074 0.000 1.898 68 A HA 0.156 4.476 4.320 -0.000 0.000 0.214 68 A C 2.451 179.999 177.584 -0.059 0.000 1.183 68 A CA 1.877 53.870 52.037 -0.074 0.000 0.622 68 A CB -0.738 18.250 19.000 -0.021 0.000 0.824 68 A HN 0.307 nan 8.150 nan 0.000 0.444 69 A N 0.190 122.988 122.820 -0.037 0.000 1.902 69 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 69 A C 2.096 179.660 177.584 -0.032 0.000 1.181 69 A CA 2.193 54.214 52.037 -0.028 0.000 0.623 69 A CB -0.475 18.515 19.000 -0.017 0.000 0.818 69 A HN 0.578 nan 8.150 nan 0.000 0.443 70 K N -0.068 120.310 120.400 -0.037 0.000 1.973 70 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 70 K C 1.992 178.572 176.600 -0.033 0.000 1.047 70 K CA 1.863 58.131 56.287 -0.031 0.000 0.937 70 K CB -0.287 32.192 32.500 -0.036 0.000 0.721 70 K HN 0.355 nan 8.250 nan 0.000 0.440 71 K N 0.009 120.373 120.400 -0.059 0.000 2.127 71 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 71 K C 1.997 178.557 176.600 -0.067 0.000 1.050 71 K CA 1.674 57.920 56.287 -0.069 0.000 0.929 71 K CB -0.361 32.056 32.500 -0.138 0.000 0.715 71 K HN 0.358 nan 8.250 nan 0.000 0.457 72 A N 0.597 123.360 122.820 -0.095 0.000 2.216 72 A HA -0.110 4.210 4.320 -0.000 0.000 0.214 72 A C 1.855 179.450 177.584 0.017 0.000 1.160 72 A CA 1.043 53.023 52.037 -0.094 0.000 0.725 72 A CB -0.301 18.652 19.000 -0.079 0.000 0.784 72 A HN 0.147 nan 8.150 nan 0.000 0.472 73 M N -0.680 118.940 119.600 0.033 0.000 2.160 73 M HA -0.004 4.476 4.480 -0.000 0.000 0.264 73 M C 2.553 178.910 176.300 0.095 0.000 1.073 73 M CA 1.421 56.752 55.300 0.052 0.000 1.142 73 M CB -1.699 30.918 32.600 0.028 0.000 1.358 73 M HN 0.439 nan 8.290 nan 0.000 0.422 74 A N -0.076 122.821 122.820 0.129 0.000 1.903 74 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 74 A C 1.878 179.566 177.584 0.173 0.000 1.191 74 A CA 1.776 53.898 52.037 0.143 0.000 0.638 74 A CB -1.306 17.800 19.000 0.178 0.000 0.823 74 A HN 0.489 nan 8.150 nan 0.000 0.451 75 Y N -0.710 119.588 120.300 -0.004 0.000 2.639 75 Y HA 0.255 4.805 4.550 -0.000 0.000 0.297 75 Y C 1.907 177.809 175.900 0.003 0.000 1.151 75 Y CA 0.339 58.440 58.100 0.002 0.000 1.335 75 Y CB -0.605 37.859 38.460 0.006 0.000 0.994 75 Y HN 0.546 nan 8.280 nan 0.000 0.548 76 G N -0.148 108.742 108.800 0.150 0.000 2.140 76 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.211 76 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.211 76 G C 0.032 174.973 174.900 0.069 0.000 1.013 76 G CA -0.012 45.138 45.100 0.083 0.000 0.705 76 G HN 0.169 nan 8.290 nan 0.000 0.508 77 M N 0.402 120.043 119.600 0.068 0.000 2.217 77 M HA 0.566 5.046 4.480 -0.000 0.000 0.354 77 M C 1.164 177.479 176.300 0.025 0.000 1.225 77 M CA 0.679 56.002 55.300 0.039 0.000 1.137 77 M CB 0.791 33.403 32.600 0.020 0.000 1.576 77 M HN 0.325 nan 8.290 nan 0.000 0.461 78 Q N 1.189 121.000 119.800 0.018 0.000 2.546 78 Q HA 0.239 4.579 4.340 -0.000 0.000 0.226 78 Q C -0.458 175.545 176.000 0.006 0.000 0.769 78 Q CA 0.160 55.970 55.803 0.012 0.000 0.954 78 Q CB 0.631 29.377 28.738 0.013 0.000 1.319 78 Q HN 0.796 nan 8.270 nan 0.000 0.534 79 S N 0.837 116.540 115.700 0.005 0.000 2.500 79 S HA 0.735 5.205 4.470 -0.000 0.000 0.301 79 S C -0.239 174.358 174.600 -0.005 0.000 1.092 79 S CA -0.581 57.619 58.200 -0.001 0.000 1.030 79 S CB 1.934 65.134 63.200 0.000 0.000 1.031 79 S HN 0.206 nan 8.310 nan 0.000 0.483 80 V N -0.633 119.273 119.914 -0.014 0.000 3.084 80 V HA 0.850 4.970 4.120 -0.000 0.000 0.311 80 V C -1.849 174.222 176.094 -0.039 0.000 1.311 80 V CA -1.083 61.201 62.300 -0.026 0.000 1.062 80 V CB 1.533 33.337 31.823 -0.031 0.000 1.113 80 V HN 0.816 nan 8.190 nan 0.000 0.468 81 D N -0.097 120.264 120.400 -0.065 0.000 2.788 81 D HA 0.619 5.259 4.640 -0.000 0.000 0.247 81 D C -0.979 175.243 176.300 -0.131 0.000 1.236 81 D CA -0.141 53.809 54.000 -0.082 0.000 0.898 81 D CB 2.073 42.823 40.800 -0.084 0.000 1.401 81 D HN 0.598 nan 8.370 nan 0.000 0.549 82 V N 3.496 123.347 119.914 -0.105 0.000 2.498 82 V HA 0.398 4.518 4.120 -0.000 0.000 0.279 82 V C 0.102 176.111 176.094 -0.142 0.000 1.048 82 V CA -0.324 61.905 62.300 -0.118 0.000 0.967 82 V CB 0.947 32.735 31.823 -0.059 0.000 0.988 82 V HN 0.502 nan 8.190 nan 0.000 0.473 83 I N 6.283 126.726 120.570 -0.212 0.000 2.437 83 I HA 0.323 4.493 4.170 -0.000 0.000 0.279 83 I C -0.263 175.851 176.117 -0.005 0.000 1.028 83 I CA -0.753 60.451 61.300 -0.159 0.000 1.142 83 I CB 1.783 39.562 38.000 -0.369 0.000 1.266 83 I HN 0.464 nan 8.210 nan 0.000 0.461 84 V N 3.736 123.667 119.914 0.027 0.000 2.465 84 V HA 0.612 4.732 4.120 -0.000 0.000 0.279 84 V C -0.109 176.033 176.094 0.081 0.000 1.045 84 V CA -0.458 61.878 62.300 0.059 0.000 0.938 84 V CB 1.159 33.000 31.823 0.030 0.000 0.986 84 V HN 0.717 nan 8.190 nan 0.000 0.467 85 R N 3.616 124.172 120.500 0.094 0.000 2.502 85 R HA 0.780 5.120 4.340 -0.000 0.000 0.300 85 R C 0.234 176.514 176.300 -0.033 0.000 0.984 85 R CA 0.058 56.201 56.100 0.072 0.000 0.882 85 R CB 1.936 32.330 30.300 0.157 0.000 1.180 85 R HN 1.451 nan 8.270 nan 0.000 0.444 86 G N 0.719 109.500 108.800 -0.032 0.000 2.298 86 G HA2 0.021 3.981 3.960 -0.000 0.000 0.309 86 G HA3 0.021 3.981 3.960 -0.000 0.000 0.309 86 G C -1.261 173.641 174.900 0.005 0.000 1.279 86 G CA -0.846 44.216 45.100 -0.063 0.000 1.042 86 G HN 0.485 nan 8.290 nan 0.000 0.480 87 T N -0.542 114.029 114.554 0.028 0.000 3.225 87 T HA 0.800 5.150 4.350 -0.000 0.000 0.356 87 T C -0.089 174.579 174.700 -0.053 0.000 1.460 87 T CA 0.507 62.625 62.100 0.031 0.000 1.126 87 T CB 1.395 70.343 68.868 0.134 0.000 1.321 87 T HN 2.529 nan 8.240 nan 0.000 0.478 88 G N 0.218 108.931 108.800 -0.146 0.000 2.358 88 G HA2 0.569 4.529 3.960 -0.000 0.000 0.301 88 G HA3 0.569 4.529 3.960 -0.000 0.000 0.301 88 G C 0.495 175.302 174.900 -0.155 0.000 1.539 88 G CA 0.038 44.996 45.100 -0.238 0.000 0.893 88 G HN 0.988 nan 8.290 nan 0.000 0.636 89 A N -0.748 121.973 122.820 -0.166 0.000 2.255 89 A HA 0.290 4.610 4.320 -0.000 0.000 0.218 89 A C 2.007 179.564 177.584 -0.045 0.000 1.175 89 A CA 2.740 54.719 52.037 -0.096 0.000 0.682 89 A CB -0.289 18.658 19.000 -0.088 0.000 0.784 89 A HN 2.053 nan 8.150 nan 0.000 0.482 90 G N -2.307 106.471 108.800 -0.037 0.000 3.274 90 G HA2 0.118 4.078 3.960 -0.000 0.000 0.250 90 G HA3 0.118 4.078 3.960 -0.000 0.000 0.250 90 G C 1.314 176.214 174.900 -0.001 0.000 1.024 90 G CA 0.350 45.448 45.100 -0.004 0.000 0.840 90 G HN 0.273 nan 8.290 nan 0.000 0.522 91 R N 1.075 121.565 120.500 -0.017 0.000 2.081 91 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 91 R C 2.071 178.370 176.300 -0.000 0.000 1.131 91 R CA 1.730 57.825 56.100 -0.008 0.000 0.960 91 R CB -0.125 30.164 30.300 -0.019 0.000 0.856 91 R HN 0.355 nan 8.270 nan 0.000 0.436 92 E N 0.684 120.881 120.200 -0.005 0.000 2.001 92 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 92 E C 1.935 178.540 176.600 0.009 0.000 0.994 92 E CA 1.463 57.863 56.400 0.001 0.000 0.815 92 E CB -0.298 29.400 29.700 -0.003 0.000 0.770 92 E HN 0.165 nan 8.360 nan 0.000 0.453 93 Q N 0.368 120.176 119.800 0.014 0.000 2.156 93 Q HA -0.281 4.059 4.340 -0.000 0.000 0.211 93 Q C 2.100 178.113 176.000 0.022 0.000 0.995 93 Q CA 1.838 57.656 55.803 0.024 0.000 0.877 93 Q CB -0.925 27.836 28.738 0.038 0.000 0.920 93 Q HN 0.398 nan 8.270 nan 0.000 0.416 94 A N 1.147 123.979 122.820 0.021 0.000 1.859 94 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 94 A C 2.212 179.806 177.584 0.017 0.000 1.209 94 A CA 1.909 53.959 52.037 0.023 0.000 0.639 94 A CB -0.995 18.023 19.000 0.030 0.000 0.835 94 A HN 0.364 nan 8.150 nan 0.000 0.450 95 I N -0.775 119.802 120.570 0.013 0.000 2.087 95 I HA -0.381 3.789 4.170 -0.000 0.000 0.240 95 I C 2.807 178.928 176.117 0.006 0.000 1.054 95 I CA 2.160 63.464 61.300 0.006 0.000 1.311 95 I CB -0.660 37.343 38.000 0.004 0.000 1.024 95 I HN 0.339 nan 8.210 nan 0.000 0.402 96 R N 1.096 121.601 120.500 0.008 0.000 2.103 96 R HA -0.217 4.123 4.340 -0.000 0.000 0.234 96 R C 2.528 178.834 176.300 0.011 0.000 1.132 96 R CA 1.793 57.899 56.100 0.010 0.000 0.925 96 R CB -0.975 29.333 30.300 0.013 0.000 0.842 96 R HN 0.441 nan 8.270 nan 0.000 0.430 97 A N 1.585 124.414 122.820 0.015 0.000 1.929 97 A HA -0.243 4.077 4.320 -0.000 0.000 0.221 97 A C 2.286 179.874 177.584 0.007 0.000 1.211 97 A CA 1.833 53.879 52.037 0.014 0.000 0.657 97 A CB -0.904 18.105 19.000 0.014 0.000 0.827 97 A HN 0.259 nan 8.150 nan 0.000 0.462 98 L N -1.228 119.998 121.223 0.005 0.000 1.994 98 L HA -0.289 4.051 4.340 -0.000 0.000 0.208 98 L C 2.994 179.864 176.870 -0.000 0.000 1.071 98 L CA 1.963 56.803 54.840 0.001 0.000 0.745 98 L CB -0.958 41.100 42.059 -0.001 0.000 0.892 98 L HN 0.555 nan 8.230 nan 0.000 0.431 99 Q N 0.374 120.174 119.800 0.000 0.000 1.967 99 Q HA -0.204 4.136 4.340 -0.000 0.000 0.210 99 Q C 1.422 177.423 176.000 0.002 0.000 1.005 99 Q CA 1.688 57.491 55.803 -0.000 0.000 0.862 99 Q CB -0.476 28.263 28.738 0.001 0.000 0.939 99 Q HN 0.526 nan 8.270 nan 0.000 0.417 100 A N 1.550 124.372 122.820 0.005 0.000 3.065 100 A HA 0.187 4.507 4.320 -0.000 0.000 0.262 100 A C -0.323 177.264 177.584 0.006 0.000 1.901 100 A CA 0.485 52.526 52.037 0.006 0.000 1.475 100 A CB -0.756 18.250 19.000 0.010 0.000 0.984 100 A HN 0.334 nan 8.150 nan 0.000 0.618 101 S N -0.911 114.791 115.700 0.003 0.000 2.508 101 S HA 0.370 4.840 4.470 -0.000 0.000 0.182 101 S C 0.418 175.018 174.600 -0.000 0.000 0.683 101 S CA 0.039 58.239 58.200 0.001 0.000 0.912 101 S CB -0.456 62.744 63.200 -0.000 0.000 1.441 101 S HN 2.058 nan 8.310 nan 0.000 0.414 102 G N 2.170 110.970 108.800 0.001 0.000 2.471 102 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.301 102 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.301 102 G C -0.160 174.740 174.900 0.001 0.000 0.902 102 G CA 0.911 46.011 45.100 0.002 0.000 1.002 102 G HN 1.071 nan 8.290 nan 0.000 0.509 103 L N -0.896 120.327 121.223 -0.000 0.000 2.543 103 L HA 0.396 4.736 4.340 -0.000 0.000 0.265 103 L C -0.027 176.841 176.870 -0.003 0.000 0.945 103 L CA -0.674 54.165 54.840 -0.002 0.000 0.869 103 L CB 1.970 44.027 42.059 -0.004 0.000 1.294 103 L HN 0.437 nan 8.230 nan 0.000 0.405 104 Q N 2.268 122.066 119.800 -0.003 0.000 2.304 104 Q HA 0.369 4.709 4.340 -0.000 0.000 0.260 104 Q C -0.192 175.803 176.000 -0.008 0.000 0.965 104 Q CA -0.336 55.464 55.803 -0.004 0.000 0.898 104 Q CB 1.251 29.988 28.738 -0.003 0.000 1.196 104 Q HN 0.510 nan 8.270 nan 0.000 0.402 105 V N 2.272 122.181 119.914 -0.009 0.000 2.169 105 V HA 0.204 4.324 4.120 -0.000 0.000 0.271 105 V C 0.768 176.853 176.094 -0.015 0.000 1.372 105 V CA -0.510 61.782 62.300 -0.014 0.000 1.348 105 V CB 0.047 31.863 31.823 -0.012 0.000 1.379 105 V HN 0.830 nan 8.190 nan 0.000 0.491 106 K N 2.161 122.551 120.400 -0.016 0.000 2.044 106 K HA -0.182 4.138 4.320 -0.000 0.000 0.224 106 K C 0.936 177.527 176.600 -0.016 0.000 1.056 106 K CA 2.304 58.583 56.287 -0.015 0.000 0.962 106 K CB -0.219 32.271 32.500 -0.016 0.000 0.730 106 K HN 0.895 nan 8.250 nan 0.000 0.453 107 S N -0.697 114.989 115.700 -0.024 0.000 2.537 107 S HA 0.531 5.001 4.470 -0.000 0.000 0.270 107 S C -1.181 173.400 174.600 -0.032 0.000 1.142 107 S CA -1.134 57.052 58.200 -0.023 0.000 0.870 107 S CB 1.590 64.778 63.200 -0.020 0.000 1.112 107 S HN 0.053 nan 8.310 nan 0.000 0.466 108 I N 2.499 123.054 120.570 -0.025 0.000 2.390 108 I HA 0.473 4.643 4.170 -0.000 0.000 0.283 108 I C -0.659 175.446 176.117 -0.020 0.000 1.016 108 I CA -0.509 60.775 61.300 -0.027 0.000 1.151 108 I CB 1.485 39.474 38.000 -0.017 0.000 1.293 108 I HN 0.632 nan 8.210 nan 0.000 0.458 109 V N 4.753 124.651 119.914 -0.026 0.000 2.483 109 V HA 0.378 4.498 4.120 -0.000 0.000 0.295 109 V C -0.379 175.715 176.094 0.001 0.000 1.035 109 V CA -0.764 61.530 62.300 -0.011 0.000 0.896 109 V CB 2.057 33.872 31.823 -0.012 0.000 0.986 109 V HN 0.652 nan 8.190 nan 0.000 0.447 110 D N 2.516 122.924 120.400 0.013 0.000 2.373 110 D HA 0.327 4.967 4.640 -0.000 0.000 0.227 110 D C -0.666 175.657 176.300 0.038 0.000 1.091 110 D CA -0.179 53.836 54.000 0.025 0.000 0.840 110 D CB 0.898 41.711 40.800 0.021 0.000 1.060 110 D HN 0.561 nan 8.370 nan 0.000 0.502 111 D N 3.338 123.771 120.400 0.055 0.000 2.634 111 D HA 0.160 4.800 4.640 -0.000 0.000 0.318 111 D C -0.913 175.432 176.300 0.076 0.000 1.226 111 D CA -0.453 53.589 54.000 0.069 0.000 0.899 111 D CB 0.302 41.157 40.800 0.092 0.000 1.025 111 D HN 0.164 nan 8.370 nan 0.000 0.501 112 T N 3.051 117.641 114.554 0.059 0.000 2.806 112 T HA 0.370 4.720 4.350 -0.000 0.000 0.290 112 T C -2.175 172.555 174.700 0.051 0.000 0.966 112 T CA -1.105 61.028 62.100 0.055 0.000 1.060 112 T CB 1.453 70.347 68.868 0.044 0.000 0.927 112 T HN 0.249 nan 8.240 nan 0.000 0.485 113 P HA 0.121 nan 4.420 nan 0.000 0.261 113 P C -0.785 176.533 177.300 0.029 0.000 1.203 113 P CA -0.134 62.984 63.100 0.031 0.000 0.767 113 P CB 0.506 32.222 31.700 0.026 0.000 0.785 114 V N 6.533 126.463 119.914 0.027 0.000 2.304 114 V HA 0.334 4.454 4.120 -0.000 0.000 0.278 114 V C -2.114 173.991 176.094 0.019 0.000 1.018 114 V CA -2.222 60.106 62.300 0.048 0.000 0.814 114 V CB 1.187 33.062 31.823 0.087 0.000 1.021 114 V HN 0.492 nan 8.190 nan 0.000 0.440 115 P HA 0.305 nan 4.420 nan 0.000 0.275 115 P C -0.462 176.887 177.300 0.080 0.000 1.227 115 P CA -0.098 62.972 63.100 -0.050 0.000 0.781 115 P CB 0.671 32.361 31.700 -0.016 0.000 0.906 116 H N 1.453 120.530 119.070 0.012 0.000 2.708 116 H HA 0.191 4.747 4.556 -0.000 0.000 0.309 116 H C 0.138 175.471 175.328 0.009 0.000 1.084 116 H CA -0.493 55.561 56.048 0.011 0.000 1.165 116 H CB -1.352 28.415 29.762 0.009 0.000 1.388 116 H HN 0.546 nan 8.280 nan 0.000 0.553 117 N N 0.030 118.796 118.700 0.110 0.000 2.556 117 N HA -0.123 4.617 4.740 -0.000 0.000 0.276 117 N C 0.596 176.134 175.510 0.045 0.000 1.259 117 N CA 0.364 53.453 53.050 0.064 0.000 0.654 117 N CB -0.573 37.949 38.487 0.058 0.000 0.889 117 N HN 0.654 nan 8.380 nan 0.000 0.547 118 G N -0.198 108.617 108.800 0.025 0.000 2.766 118 G HA2 0.176 4.136 3.960 -0.000 0.000 0.201 118 G HA3 0.176 4.136 3.960 -0.000 0.000 0.201 118 G C 0.191 175.092 174.900 0.002 0.000 1.177 118 G CA 0.368 45.474 45.100 0.011 0.000 0.773 118 G HN 0.507 nan 8.290 nan 0.000 0.648 119 C N 1.803 121.100 119.300 -0.005 0.000 2.330 119 C HA 0.675 5.135 4.460 -0.000 0.000 0.344 119 C C 0.766 175.750 174.990 -0.010 0.000 1.273 119 C CA -1.013 57.998 59.018 -0.013 0.000 1.879 119 C CB 0.603 28.328 27.740 -0.024 0.000 2.376 119 C HN 0.553 nan 8.230 nan 0.000 0.534 120 R N 3.313 123.806 120.500 -0.012 0.000 2.590 120 R HA 0.318 4.658 4.340 -0.000 0.000 0.274 120 R C -2.239 174.046 176.300 -0.026 0.000 1.061 120 R CA -0.309 55.786 56.100 -0.010 0.000 1.081 120 R CB 0.197 30.491 30.300 -0.010 0.000 0.984 120 R HN 0.515 nan 8.270 nan 0.000 0.448 121 P HA 0.238 nan 4.420 nan 0.000 0.284 121 P C -0.902 176.344 177.300 -0.089 0.000 1.292 121 P CA -0.709 62.355 63.100 -0.061 0.000 0.800 121 P CB 0.620 32.332 31.700 0.020 0.000 1.188 122 K N -0.051 120.230 120.400 -0.200 0.000 2.143 122 K HA 0.056 4.376 4.320 -0.000 0.000 0.239 122 K C 1.250 177.822 176.600 -0.047 0.000 1.048 122 K CA -0.156 56.032 56.287 -0.166 0.000 0.867 122 K CB 0.193 32.515 32.500 -0.297 0.000 1.088 122 K HN 0.329 nan 8.250 nan 0.000 0.510 123 K N 1.221 121.613 120.400 -0.013 0.000 2.228 123 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 123 K C 1.858 178.515 176.600 0.095 0.000 1.051 123 K CA 1.138 57.445 56.287 0.034 0.000 0.960 123 K CB 0.141 32.653 32.500 0.020 0.000 0.743 123 K HN 0.320 nan 8.250 nan 0.000 0.458 124 K N -0.165 120.322 120.400 0.145 0.000 2.152 124 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 124 K C 0.830 177.659 176.600 0.381 0.000 1.048 124 K CA 1.154 57.595 56.287 0.257 0.000 0.933 124 K CB 0.046 32.753 32.500 0.346 0.000 0.721 124 K HN 0.087 nan 8.250 nan 0.000 0.447 125 F N 0.043 119.966 119.950 -0.045 0.000 2.693 125 F HA 0.207 4.734 4.527 -0.000 0.000 0.303 125 F C 1.498 177.278 175.800 -0.032 0.000 1.097 125 F CA 0.023 57.994 58.000 -0.049 0.000 1.330 125 F CB 0.254 39.219 39.000 -0.057 0.000 1.067 125 F HN -0.118 nan 8.300 nan 0.000 0.565 126 R N -0.288 120.303 120.500 0.152 0.000 2.362 126 R HA 0.074 4.414 4.340 -0.000 0.000 0.227 126 R C 1.775 178.104 176.300 0.048 0.000 0.905 126 R CA -0.118 56.029 56.100 0.080 0.000 1.067 126 R CB 0.226 30.558 30.300 0.054 0.000 1.078 126 R HN -0.057 nan 8.270 nan 0.000 0.516 127 K N 1.261 121.688 120.400 0.045 0.000 2.163 127 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 127 K C 0.940 177.547 176.600 0.012 0.000 1.048 127 K CA 1.358 57.657 56.287 0.020 0.000 0.928 127 K CB -0.425 32.077 32.500 0.005 0.000 0.716 127 K HN 0.099 nan 8.250 nan 0.000 0.459 128 A N 2.351 125.178 122.820 0.011 0.000 2.805 128 A HA 0.172 4.492 4.320 -0.000 0.000 0.301 128 A C 0.631 178.224 177.584 0.014 0.000 1.557 128 A CA -0.049 51.993 52.037 0.007 0.000 1.254 128 A CB -0.193 18.809 19.000 0.003 0.000 1.114 128 A HN 0.208 nan 8.150 nan 0.000 0.553 129 S N 0.000 115.707 115.700 0.012 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.207 58.200 0.012 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