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 1yl4_1_N 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 0.000 176.388 176.600 -0.353 0.000 0.988 11 K CA 0.000 56.165 56.287 -0.203 0.000 0.838 11 K CB 0.000 32.403 32.500 -0.161 0.000 1.064 12 R N 1.101 121.338 120.500 -0.439 0.000 2.562 12 R HA 0.084 4.424 4.340 0.000 0.000 0.191 12 R C -0.770 175.482 176.300 -0.079 0.000 0.835 12 R CA 0.235 56.118 56.100 -0.362 0.000 1.036 12 R CB 0.656 30.533 30.300 -0.704 0.000 1.437 12 R HN 0.167 nan 8.270 nan 0.000 0.654 13 Q N 0.520 120.347 119.800 0.045 0.000 3.207 13 Q HA -0.145 4.194 4.340 0.000 0.000 0.028 13 Q C 0.063 176.107 176.000 0.073 0.000 1.694 13 Q CA 1.103 56.960 55.803 0.090 0.000 0.251 13 Q CB -0.693 28.068 28.738 0.039 0.000 0.584 13 Q HN 0.294 nan 8.270 nan 0.000 0.322 14 V N -0.711 119.253 119.914 0.084 0.000 3.221 14 V HA 0.241 4.361 4.120 0.000 0.000 0.254 14 V C 1.252 177.374 176.094 0.046 0.000 1.586 14 V CA 1.212 63.548 62.300 0.061 0.000 1.074 14 V CB 0.238 32.105 31.823 0.073 0.000 0.912 14 V HN 1.225 nan 8.190 nan 0.000 0.426 15 A N 0.744 123.590 122.820 0.045 0.000 3.275 15 A HA -0.277 4.043 4.320 0.000 0.000 0.241 15 A C 0.935 178.537 177.584 0.030 0.000 0.607 15 A CA 1.928 53.984 52.037 0.032 0.000 1.181 15 A CB -1.685 17.331 19.000 0.026 0.000 1.304 15 A HN 1.736 nan 8.150 nan 0.000 0.682 16 S N -1.921 113.800 115.700 0.034 0.000 2.579 16 S HA 0.812 5.282 4.470 0.000 0.000 0.272 16 S C 0.005 174.630 174.600 0.041 0.000 1.141 16 S CA 0.947 59.167 58.200 0.033 0.000 0.843 16 S CB 1.218 64.434 63.200 0.028 0.000 1.122 16 S HN 2.553 nan 8.310 nan 0.000 0.468 17 G N 2.257 111.084 108.800 0.045 0.000 2.552 17 G HA2 0.492 4.452 3.960 0.000 0.000 0.137 17 G HA3 0.492 4.452 3.960 0.000 0.000 0.137 17 G C -2.069 172.875 174.900 0.075 0.000 1.135 17 G CA -0.748 44.388 45.100 0.059 0.000 1.047 17 G HN 0.854 nan 8.290 nan 0.000 0.501 18 R N -0.506 120.062 120.500 0.114 0.000 2.795 18 R HA 0.849 5.189 4.340 0.000 0.000 0.275 18 R C -0.494 175.931 176.300 0.207 0.000 0.981 18 R CA 0.048 56.241 56.100 0.155 0.000 0.917 18 R CB 2.015 32.462 30.300 0.244 0.000 1.202 18 R HN 1.074 nan 8.270 nan 0.000 0.469 19 A N 1.442 124.363 122.820 0.168 0.000 2.331 19 A HA 0.674 4.994 4.320 0.000 0.000 0.320 19 A C -1.481 176.225 177.584 0.203 0.000 1.138 19 A CA -0.581 51.568 52.037 0.186 0.000 0.790 19 A CB 0.595 19.646 19.000 0.084 0.000 1.206 19 A HN 0.568 nan 8.150 nan 0.000 0.470 20 Y N 1.880 122.193 120.300 0.022 0.000 2.331 20 Y HA 0.547 5.097 4.550 -0.000 0.000 0.338 20 Y C 0.174 176.090 175.900 0.028 0.000 0.992 20 Y CA -0.853 57.258 58.100 0.017 0.000 1.121 20 Y CB 1.366 39.831 38.460 0.010 0.000 1.184 20 Y HN 0.532 nan 8.280 nan 0.000 0.469 21 I N 3.267 123.876 120.570 0.066 0.000 2.378 21 I HA 0.450 4.620 4.170 0.000 0.000 0.291 21 I C -0.573 175.609 176.117 0.109 0.000 0.992 21 I CA -0.667 60.673 61.300 0.067 0.000 1.154 21 I CB 1.629 39.638 38.000 0.015 0.000 1.315 21 I HN 0.619 nan 8.210 nan 0.000 0.448 22 H N 5.210 124.269 119.070 -0.018 0.000 2.771 22 H HA 0.837 5.393 4.556 -0.000 0.000 0.361 22 H C -1.779 173.509 175.328 -0.066 0.000 1.108 22 H CA -0.879 55.144 56.048 -0.041 0.000 1.201 22 H CB 2.112 31.855 29.762 -0.031 0.000 1.681 22 H HN 0.867 nan 8.280 nan 0.000 0.534 23 A N 3.491 126.263 122.820 -0.080 0.000 2.513 23 A HA 0.395 4.715 4.320 0.000 0.000 0.296 23 A C -0.394 177.010 177.584 -0.300 0.000 1.052 23 A CA -0.196 51.697 52.037 -0.240 0.000 0.714 23 A CB 1.414 20.333 19.000 -0.136 0.000 1.279 23 A HN 0.803 nan 8.150 nan 0.000 0.397 24 S N 0.948 116.458 115.700 -0.315 0.000 2.232 24 S HA 0.583 5.053 4.470 0.000 0.000 0.240 24 S C 0.140 174.505 174.600 -0.391 0.000 1.224 24 S CA 0.226 58.249 58.200 -0.295 0.000 1.019 24 S CB 0.068 63.178 63.200 -0.150 0.000 1.039 24 S HN 0.827 nan 8.310 nan 0.000 0.439 25 Y N 0.629 120.928 120.300 -0.001 0.000 2.719 25 Y HA 0.523 5.073 4.550 0.000 0.000 0.251 25 Y C 0.376 176.271 175.900 -0.008 0.000 1.159 25 Y CA -0.893 57.207 58.100 0.001 0.000 1.166 25 Y CB 0.111 38.578 38.460 0.011 0.000 1.219 25 Y HN 0.571 nan 8.280 nan 0.000 0.551 26 N N 1.634 120.388 118.700 0.090 0.000 2.679 26 N HA 0.115 4.855 4.740 0.000 0.000 0.240 26 N C -1.598 173.909 175.510 -0.006 0.000 1.537 26 N CA 0.124 53.200 53.050 0.043 0.000 0.793 26 N CB 0.087 38.600 38.487 0.044 0.000 1.391 26 N HN 0.340 nan 8.380 nan 0.000 0.524 27 N N -0.433 118.258 118.700 -0.014 0.000 4.756 27 N HA -0.137 4.603 4.740 0.000 0.000 0.378 27 N C -1.964 173.489 175.510 -0.096 0.000 2.044 27 N CA 0.287 53.313 53.050 -0.039 0.000 2.654 27 N CB -0.352 38.105 38.487 -0.049 0.000 0.449 27 N HN 0.042 nan 8.380 nan 0.000 0.584 28 T N 2.186 116.690 114.554 -0.084 0.000 2.906 28 T HA 0.865 5.215 4.350 0.000 0.000 0.295 28 T C -0.601 174.030 174.700 -0.116 0.000 1.075 28 T CA -0.393 61.633 62.100 -0.123 0.000 1.005 28 T CB 0.793 69.621 68.868 -0.066 0.000 1.136 28 T HN 0.657 nan 8.240 nan 0.000 0.498 29 I N -1.240 119.249 120.570 -0.136 0.000 2.769 29 I HA 0.941 5.111 4.170 0.000 0.000 0.298 29 I C -1.615 174.496 176.117 -0.010 0.000 1.128 29 I CA -1.135 60.102 61.300 -0.104 0.000 1.031 29 I CB 2.190 40.070 38.000 -0.201 0.000 1.235 29 I HN 0.353 nan 8.210 nan 0.000 0.423 30 V N 3.226 123.162 119.914 0.037 0.000 2.851 30 V HA 0.698 4.818 4.120 0.000 0.000 0.307 30 V C -0.562 175.629 176.094 0.162 0.000 1.129 30 V CA -0.043 62.315 62.300 0.097 0.000 0.932 30 V CB 2.596 34.468 31.823 0.081 0.000 1.024 30 V HN 1.010 nan 8.190 nan 0.000 0.426 31 T N 4.855 119.515 114.554 0.177 0.000 2.956 31 T HA 0.562 4.912 4.350 0.000 0.000 0.312 31 T C -0.835 173.960 174.700 0.159 0.000 1.151 31 T CA -0.527 61.699 62.100 0.209 0.000 1.024 31 T CB 1.666 70.649 68.868 0.191 0.000 1.140 31 T HN 0.351 nan 8.240 nan 0.000 0.473 32 I N 3.438 124.078 120.570 0.116 0.000 2.529 32 I HA 0.407 4.577 4.170 0.000 0.000 0.284 32 I C 1.013 177.157 176.117 0.044 0.000 1.082 32 I CA -0.268 61.076 61.300 0.074 0.000 1.406 32 I CB 0.447 38.454 38.000 0.011 0.000 1.405 32 I HN 0.866 nan 8.210 nan 0.000 0.548 33 T N 1.504 116.086 114.554 0.046 0.000 2.893 33 T HA 0.360 4.710 4.350 0.000 0.000 0.293 33 T C -0.239 174.484 174.700 0.039 0.000 1.027 33 T CA -0.986 61.104 62.100 -0.018 0.000 0.988 33 T CB 2.369 71.151 68.868 -0.143 0.000 1.043 33 T HN 0.648 nan 8.240 nan 0.000 0.461 34 D N 2.220 122.637 120.400 0.029 0.000 2.325 34 D HA 0.075 4.715 4.640 0.000 0.000 0.237 34 D C -2.064 174.266 176.300 0.051 0.000 1.328 34 D CA -1.481 52.546 54.000 0.045 0.000 0.918 34 D CB -0.030 40.792 40.800 0.036 0.000 1.156 34 D HN 0.289 nan 8.370 nan 0.000 0.485 35 P HA 0.144 nan 4.420 nan 0.000 0.269 35 P C -0.527 176.800 177.300 0.046 0.000 1.601 35 P CA 0.514 63.645 63.100 0.051 0.000 0.831 35 P CB 0.147 31.871 31.700 0.040 0.000 1.688 36 D N -2.206 118.221 120.400 0.045 0.000 2.757 36 D HA 0.177 4.817 4.640 0.000 0.000 0.142 36 D C 1.489 177.810 176.300 0.036 0.000 1.491 36 D CA 0.686 54.708 54.000 0.036 0.000 1.531 36 D CB 0.129 40.941 40.800 0.020 0.000 1.709 36 D HN 0.159 nan 8.370 nan 0.000 0.246 37 G N 0.046 108.846 108.800 0.000 0.000 4.276 37 G HA2 -0.040 3.920 3.960 0.000 0.000 0.178 37 G HA3 -0.040 3.920 3.960 0.000 0.000 0.178 37 G C -0.193 174.642 174.900 -0.107 0.000 0.785 37 G CA -0.355 44.708 45.100 -0.062 0.000 0.853 37 G HN 0.038 nan 8.290 nan 0.000 0.428 38 N N 3.176 121.846 118.700 -0.050 0.000 2.492 38 N HA 0.374 5.114 4.740 0.000 0.000 0.262 38 N C -2.221 173.270 175.510 -0.033 0.000 1.202 38 N CA -0.838 52.189 53.050 -0.038 0.000 0.926 38 N CB 1.043 39.524 38.487 -0.010 0.000 1.078 38 N HN 0.182 nan 8.380 nan 0.000 0.454 39 P HA -0.005 nan 4.420 nan 0.000 0.267 39 P C 0.080 177.419 177.300 0.064 0.000 1.200 39 P CA 0.304 63.414 63.100 0.017 0.000 0.772 39 P CB 1.019 32.748 31.700 0.049 0.000 0.855 40 I N 0.280 120.896 120.570 0.076 0.000 3.818 40 I HA 0.171 4.341 4.170 0.000 0.000 0.242 40 I C 0.953 177.091 176.117 0.035 0.000 1.111 40 I CA 0.469 61.823 61.300 0.090 0.000 1.576 40 I CB 0.062 38.079 38.000 0.028 0.000 1.572 40 I HN 0.463 nan 8.210 nan 0.000 0.450 41 T N -1.298 113.239 114.554 -0.027 0.000 2.827 41 T HA 0.352 4.702 4.350 0.000 0.000 0.328 41 T C -1.717 172.990 174.700 0.011 0.000 1.598 41 T CA -0.930 61.088 62.100 -0.136 0.000 1.043 41 T CB 1.770 70.465 68.868 -0.287 0.000 1.447 41 T HN 0.553 nan 8.240 nan 0.000 0.491 42 W N -0.287 120.985 121.300 -0.047 0.000 3.265 42 W HA 0.822 5.482 4.660 0.000 0.000 0.413 42 W C -1.039 175.463 176.519 -0.029 0.000 1.047 42 W CA -0.651 56.676 57.345 -0.030 0.000 1.210 42 W CB 0.651 30.104 29.460 -0.011 0.000 1.476 42 W HN 1.261 nan 8.180 nan 0.000 0.624 43 S N 0.273 116.424 115.700 0.751 0.000 2.656 43 S HA 0.591 5.061 4.470 0.000 0.000 0.265 43 S C -1.071 173.734 174.600 0.342 0.000 1.110 43 S CA 0.293 58.866 58.200 0.621 0.000 0.821 43 S CB 0.755 64.090 63.200 0.226 0.000 1.099 43 S HN 1.415 nan 8.310 nan 0.000 0.471 44 S N 0.210 116.042 115.700 0.220 0.000 2.671 44 S HA 0.634 5.104 4.470 0.000 0.000 0.270 44 S C 1.285 175.928 174.600 0.071 0.000 1.166 44 S CA -0.013 58.228 58.200 0.068 0.000 0.868 44 S CB 0.131 63.301 63.200 -0.050 0.000 1.190 44 S HN 1.863 nan 8.310 nan 0.000 0.494 45 G N 1.163 109.990 108.800 0.045 0.000 2.839 45 G HA2 -0.111 3.849 3.960 0.000 0.000 0.221 45 G HA3 -0.111 3.849 3.960 0.000 0.000 0.221 45 G C 1.432 176.411 174.900 0.131 0.000 1.271 45 G CA 1.475 46.630 45.100 0.092 0.000 0.789 45 G HN 1.680 nan 8.290 nan 0.000 0.659 46 G N -0.686 108.180 108.800 0.110 0.000 2.559 46 G HA2 0.050 4.010 3.960 0.000 0.000 0.216 46 G HA3 0.050 4.010 3.960 0.000 0.000 0.216 46 G C 1.553 176.522 174.900 0.115 0.000 1.126 46 G CA 0.945 46.116 45.100 0.118 0.000 0.778 46 G HN 0.422 nan 8.290 nan 0.000 0.543 47 V N 0.765 120.760 119.914 0.136 0.000 3.078 47 V HA 0.094 4.214 4.120 0.000 0.000 0.265 47 V C 1.224 177.365 176.094 0.079 0.000 1.122 47 V CA 0.902 63.302 62.300 0.167 0.000 1.141 47 V CB -0.282 31.712 31.823 0.285 0.000 0.735 47 V HN 0.370 nan 8.190 nan 0.000 0.498 48 I N 0.648 121.249 120.570 0.050 0.000 2.859 48 I HA 0.351 4.521 4.170 0.000 0.000 0.296 48 I C 1.477 177.557 176.117 -0.061 0.000 1.300 48 I CA 0.077 61.359 61.300 -0.030 0.000 1.020 48 I CB 0.239 38.192 38.000 -0.077 0.000 1.823 48 I HN 0.294 nan 8.210 nan 0.000 0.599 49 G N 2.163 110.959 108.800 -0.007 0.000 2.302 49 G HA2 -0.340 3.620 3.960 0.000 0.000 0.292 49 G HA3 -0.340 3.620 3.960 0.000 0.000 0.292 49 G C 0.305 175.281 174.900 0.125 0.000 1.005 49 G CA 0.551 45.663 45.100 0.019 0.000 0.708 49 G HN 0.616 nan 8.290 nan 0.000 0.527 50 Y N 1.108 121.431 120.300 0.039 0.000 2.425 50 Y HA 0.225 4.775 4.550 0.000 0.000 0.347 50 Y C 1.370 177.291 175.900 0.034 0.000 0.976 50 Y CA -1.174 56.951 58.100 0.041 0.000 1.190 50 Y CB 0.588 39.075 38.460 0.045 0.000 1.136 50 Y HN -0.007 nan 8.280 nan 0.000 0.517 51 K N 2.079 122.599 120.400 0.200 0.000 2.462 51 K HA 0.086 4.406 4.320 0.000 0.000 0.257 51 K C 1.361 177.969 176.600 0.013 0.000 1.062 51 K CA 0.537 56.873 56.287 0.082 0.000 0.923 51 K CB -0.088 32.452 32.500 0.065 0.000 1.210 51 K HN 0.831 nan 8.250 nan 0.000 0.502 52 G N 1.003 109.805 108.800 0.003 0.000 3.898 52 G HA2 -0.444 3.516 3.960 0.000 0.000 0.267 52 G HA3 -0.444 3.516 3.960 0.000 0.000 0.267 52 G C 1.407 176.285 174.900 -0.038 0.000 0.909 52 G CA 2.895 47.986 45.100 -0.015 0.000 0.790 52 G HN 0.682 nan 8.290 nan 0.000 1.411 53 S N 0.163 115.819 115.700 -0.073 0.000 2.404 53 S HA -0.106 4.364 4.470 0.000 0.000 0.191 53 S C 2.139 176.650 174.600 -0.149 0.000 1.254 53 S CA 2.001 60.143 58.200 -0.096 0.000 1.821 53 S CB -0.471 62.659 63.200 -0.115 0.000 0.822 53 S HN 0.740 nan 8.310 nan 0.000 0.370 54 R N 1.583 121.899 120.500 -0.308 0.000 2.501 54 R HA -0.294 4.046 4.340 0.000 0.000 0.153 54 R C 1.837 178.043 176.300 -0.157 0.000 0.713 54 R CA 2.465 58.233 56.100 -0.554 0.000 0.216 54 R CB -2.141 27.187 30.300 -1.620 0.000 0.600 54 R HN 0.724 nan 8.270 nan 0.000 0.230 55 K N 0.127 120.506 120.400 -0.036 0.000 2.318 55 K HA -0.150 4.170 4.320 0.000 0.000 0.204 55 K C 1.487 178.111 176.600 0.040 0.000 1.044 55 K CA 1.561 57.889 56.287 0.069 0.000 0.932 55 K CB -0.414 32.112 32.500 0.042 0.000 0.734 55 K HN 0.581 nan 8.250 nan 0.000 0.473 56 G N 1.108 109.915 108.800 0.012 0.000 3.949 56 G HA2 0.047 4.007 3.960 0.000 0.000 0.295 56 G HA3 0.047 4.007 3.960 0.000 0.000 0.295 56 G C -0.488 174.448 174.900 0.061 0.000 1.286 56 G CA -0.235 44.889 45.100 0.041 0.000 1.171 56 G HN 0.081 nan 8.290 nan 0.000 0.586 57 T N -0.091 114.513 114.554 0.084 0.000 2.893 57 T HA 0.559 4.909 4.350 0.000 0.000 0.291 57 T C -1.436 173.347 174.700 0.139 0.000 1.028 57 T CA -1.910 60.262 62.100 0.119 0.000 0.995 57 T CB 2.644 71.615 68.868 0.172 0.000 1.051 57 T HN -0.066 nan 8.240 nan 0.000 0.470 58 P HA -0.162 nan 4.420 nan 0.000 0.216 58 P C 1.123 178.513 177.300 0.150 0.000 1.150 58 P CA 1.073 64.248 63.100 0.124 0.000 0.837 58 P CB -0.094 31.675 31.700 0.115 0.000 0.786 59 Y N 1.850 122.194 120.300 0.075 0.000 2.053 59 Y HA -0.232 4.318 4.550 -0.000 0.000 0.277 59 Y C 2.668 178.625 175.900 0.095 0.000 1.159 59 Y CA 1.564 59.716 58.100 0.085 0.000 1.125 59 Y CB -1.427 37.103 38.460 0.117 0.000 0.969 59 Y HN -0.031 nan 8.280 nan 0.000 0.492 60 A N 0.742 123.581 122.820 0.032 0.000 1.869 60 A HA -0.244 4.076 4.320 0.000 0.000 0.218 60 A C 2.559 180.090 177.584 -0.088 0.000 1.203 60 A CA 3.044 55.053 52.037 -0.046 0.000 0.638 60 A CB -1.806 17.275 19.000 0.135 0.000 0.831 60 A HN 0.790 nan 8.150 nan 0.000 0.450 61 A N -0.760 122.056 122.820 -0.007 0.000 1.899 61 A HA -0.428 3.892 4.320 0.000 0.000 0.230 61 A C 2.210 179.768 177.584 -0.042 0.000 1.593 61 A CA 3.163 55.197 52.037 -0.004 0.000 0.728 61 A CB -0.970 18.046 19.000 0.026 0.000 0.848 61 A HN 0.727 nan 8.150 nan 0.000 0.490 62 Q N -0.014 119.742 119.800 -0.073 0.000 1.948 62 Q HA -0.171 4.169 4.340 0.000 0.000 0.205 62 Q C 2.179 178.080 176.000 -0.166 0.000 0.992 62 Q CA 2.234 57.974 55.803 -0.105 0.000 0.849 62 Q CB -0.824 27.860 28.738 -0.090 0.000 0.918 62 Q HN 0.691 nan 8.270 nan 0.000 0.421 63 L N 0.617 121.639 121.223 -0.335 0.000 2.082 63 L HA -0.334 4.006 4.340 0.000 0.000 0.223 63 L C 2.621 179.406 176.870 -0.142 0.000 1.086 63 L CA 1.896 56.562 54.840 -0.290 0.000 0.793 63 L CB -0.887 40.926 42.059 -0.409 0.000 0.896 63 L HN 0.387 nan 8.230 nan 0.000 0.441 64 A N -0.556 122.201 122.820 -0.105 0.000 1.821 64 A HA -0.099 4.221 4.320 0.000 0.000 0.215 64 A C 2.529 180.103 177.584 -0.017 0.000 1.214 64 A CA 1.692 53.710 52.037 -0.032 0.000 0.608 64 A CB -1.133 17.868 19.000 0.001 0.000 0.862 64 A HN 0.398 nan 8.150 nan 0.000 0.448 65 A N -0.276 122.536 122.820 -0.014 0.000 1.935 65 A HA -0.287 4.033 4.320 0.000 0.000 0.224 65 A C 2.180 179.760 177.584 -0.006 0.000 1.324 65 A CA 2.197 54.234 52.037 -0.000 0.000 0.686 65 A CB -1.105 17.892 19.000 -0.006 0.000 0.837 65 A HN 0.522 nan 8.150 nan 0.000 0.481 66 L N -0.936 120.272 121.223 -0.026 0.000 1.921 66 L HA -0.221 4.119 4.340 0.000 0.000 0.219 66 L C 2.633 179.487 176.870 -0.027 0.000 1.081 66 L CA 2.158 56.981 54.840 -0.027 0.000 0.771 66 L CB -1.039 40.995 42.059 -0.041 0.000 0.888 66 L HN 0.639 nan 8.230 nan 0.000 0.433 67 D N 0.066 120.444 120.400 -0.036 0.000 2.191 67 D HA -0.252 4.388 4.640 0.000 0.000 0.195 67 D C 1.894 178.174 176.300 -0.033 0.000 1.003 67 D CA 1.692 55.670 54.000 -0.036 0.000 0.867 67 D CB 0.260 41.037 40.800 -0.039 0.000 0.926 67 D HN 0.362 nan 8.370 nan 0.000 0.450 68 A N 1.378 124.191 122.820 -0.012 0.000 1.852 68 A HA -0.126 4.194 4.320 0.000 0.000 0.217 68 A C 2.636 180.206 177.584 -0.023 0.000 1.215 68 A CA 3.346 55.385 52.037 0.003 0.000 0.641 68 A CB -1.469 17.555 19.000 0.039 0.000 0.838 68 A HN 0.412 nan 8.150 nan 0.000 0.450 69 A N -0.346 122.465 122.820 -0.015 0.000 1.869 69 A HA -0.299 4.021 4.320 0.000 0.000 0.218 69 A C 2.032 179.591 177.584 -0.042 0.000 1.203 69 A CA 2.525 54.548 52.037 -0.023 0.000 0.638 69 A CB -0.851 18.141 19.000 -0.012 0.000 0.831 69 A HN 0.617 nan 8.150 nan 0.000 0.450 70 K N -0.321 120.056 120.400 -0.039 0.000 2.044 70 K HA -0.310 4.010 4.320 0.000 0.000 0.224 70 K C 2.082 178.641 176.600 -0.068 0.000 1.056 70 K CA 2.404 58.665 56.287 -0.044 0.000 0.962 70 K CB -0.391 32.084 32.500 -0.042 0.000 0.730 70 K HN 0.532 nan 8.250 nan 0.000 0.453 71 K N 0.287 120.631 120.400 -0.093 0.000 2.032 71 K HA -0.167 4.153 4.320 0.000 0.000 0.209 71 K C 2.359 178.833 176.600 -0.209 0.000 1.048 71 K CA 1.318 57.514 56.287 -0.152 0.000 0.927 71 K CB -0.375 32.020 32.500 -0.175 0.000 0.712 71 K HN 0.280 nan 8.250 nan 0.000 0.441 72 A N 1.844 124.564 122.820 -0.167 0.000 1.954 72 A HA -0.289 4.031 4.320 0.000 0.000 0.222 72 A C 2.182 179.691 177.584 -0.125 0.000 1.199 72 A CA 2.246 54.191 52.037 -0.153 0.000 0.657 72 A CB -0.658 18.301 19.000 -0.068 0.000 0.823 72 A HN 0.238 nan 8.150 nan 0.000 0.463 73 M N -1.175 118.378 119.600 -0.079 0.000 2.064 73 M HA -0.109 4.371 4.480 0.000 0.000 0.260 73 M C 2.605 178.889 176.300 -0.027 0.000 1.073 73 M CA 1.383 56.661 55.300 -0.037 0.000 1.124 73 M CB -1.180 31.406 32.600 -0.024 0.000 1.326 73 M HN 0.497 nan 8.290 nan 0.000 0.410 74 A N 0.716 123.507 122.820 -0.049 0.000 1.865 74 A HA -0.235 4.085 4.320 0.000 0.000 0.244 74 A C 0.894 178.564 177.584 0.143 0.000 1.984 74 A CA 2.085 54.130 52.037 0.012 0.000 0.785 74 A CB -1.778 17.199 19.000 -0.039 0.000 0.849 74 A HN 0.583 nan 8.150 nan 0.000 0.501 75 Y N 0.693 120.985 120.300 -0.013 0.000 2.623 75 Y HA 0.437 4.987 4.550 0.000 0.000 0.341 75 Y C 1.575 177.473 175.900 -0.004 0.000 1.292 75 Y CA -1.197 56.897 58.100 -0.010 0.000 1.840 75 Y CB -1.590 36.864 38.460 -0.010 0.000 1.865 75 Y HN 0.530 nan 8.280 nan 0.000 0.440 76 G N 2.420 111.295 108.800 0.125 0.000 2.242 76 G HA2 -0.263 3.697 3.960 0.000 0.000 0.265 76 G HA3 -0.263 3.697 3.960 0.000 0.000 0.265 76 G C 0.056 174.990 174.900 0.057 0.000 0.832 76 G CA 0.146 45.288 45.100 0.070 0.000 1.181 76 G HN 0.325 nan 8.290 nan 0.000 0.428 77 M N -0.486 119.135 119.600 0.035 0.000 2.456 77 M HA 0.495 4.975 4.480 0.000 0.000 0.324 77 M C 0.658 176.965 176.300 0.011 0.000 1.124 77 M CA -0.826 54.488 55.300 0.023 0.000 0.959 77 M CB 2.038 34.644 32.600 0.010 0.000 1.692 77 M HN 0.474 nan 8.290 nan 0.000 0.444 78 Q N 0.242 120.051 119.800 0.015 0.000 2.399 78 Q HA 0.180 4.520 4.340 0.000 0.000 0.205 78 Q C 0.067 176.075 176.000 0.013 0.000 0.733 78 Q CA -0.174 55.635 55.803 0.011 0.000 0.916 78 Q CB 0.239 28.984 28.738 0.011 0.000 1.299 78 Q HN 0.646 nan 8.270 nan 0.000 0.455 79 S N 1.593 117.303 115.700 0.017 0.000 2.448 79 S HA 0.560 5.030 4.470 0.000 0.000 0.279 79 S C -0.557 174.057 174.600 0.022 0.000 1.195 79 S CA -0.330 57.881 58.200 0.018 0.000 1.051 79 S CB 0.296 63.507 63.200 0.018 0.000 0.948 79 S HN 0.144 nan 8.310 nan 0.000 0.493 80 V N 4.660 124.587 119.914 0.020 0.000 2.888 80 V HA 0.474 4.594 4.120 0.000 0.000 0.309 80 V C -0.888 175.216 176.094 0.018 0.000 1.114 80 V CA -1.060 61.256 62.300 0.026 0.000 0.940 80 V CB 2.352 34.193 31.823 0.030 0.000 1.021 80 V HN 0.738 nan 8.190 nan 0.000 0.426 81 D N 1.254 121.665 120.400 0.020 0.000 2.326 81 D HA 0.759 5.399 4.640 0.000 0.000 0.251 81 D C -0.778 175.511 176.300 -0.017 0.000 1.023 81 D CA -0.178 53.822 54.000 0.000 0.000 0.966 81 D CB 2.279 43.080 40.800 0.001 0.000 1.156 81 D HN 0.306 nan 8.370 nan 0.000 0.494 82 V N 1.668 121.549 119.914 -0.054 0.000 2.735 82 V HA 0.435 4.555 4.120 0.000 0.000 0.310 82 V C -0.504 175.468 176.094 -0.203 0.000 1.061 82 V CA -0.710 61.527 62.300 -0.106 0.000 0.913 82 V CB 1.919 33.703 31.823 -0.064 0.000 1.005 82 V HN 0.337 nan 8.190 nan 0.000 0.428 83 I N 4.348 124.683 120.570 -0.392 0.000 2.437 83 I HA 0.520 4.690 4.170 0.000 0.000 0.298 83 I C -0.130 175.791 176.117 -0.328 0.000 0.984 83 I CA -0.416 60.562 61.300 -0.536 0.000 1.214 83 I CB 1.948 39.141 38.000 -1.345 0.000 1.365 83 I HN 0.458 nan 8.210 nan 0.000 0.469 84 V N 4.088 123.873 119.914 -0.214 0.000 2.378 84 V HA 0.741 4.861 4.120 0.000 0.000 0.288 84 V C -0.515 175.530 176.094 -0.080 0.000 1.016 84 V CA -0.560 61.673 62.300 -0.112 0.000 0.840 84 V CB 1.341 33.119 31.823 -0.074 0.000 0.994 84 V HN 0.599 nan 8.190 nan 0.000 0.431 85 R N 4.039 124.515 120.500 -0.040 0.000 2.422 85 R HA 0.781 5.121 4.340 0.000 0.000 0.307 85 R C 0.544 176.880 176.300 0.060 0.000 1.004 85 R CA 0.217 56.298 56.100 -0.031 0.000 0.882 85 R CB 0.993 31.202 30.300 -0.152 0.000 1.164 85 R HN 1.680 nan 8.270 nan 0.000 0.489 86 G N 1.708 110.516 108.800 0.013 0.000 2.632 86 G HA2 -0.285 3.675 3.960 0.000 0.000 0.224 86 G HA3 -0.285 3.675 3.960 0.000 0.000 0.224 86 G C -0.857 174.012 174.900 -0.053 0.000 1.341 86 G CA -0.256 44.840 45.100 -0.007 0.000 0.880 86 G HN 0.633 nan 8.290 nan 0.000 0.566 87 T N -1.656 112.803 114.554 -0.159 0.000 2.833 87 T HA 0.687 5.037 4.350 0.000 0.000 0.297 87 T C 0.265 174.668 174.700 -0.495 0.000 1.015 87 T CA 0.513 62.502 62.100 -0.185 0.000 0.963 87 T CB 1.646 70.513 68.868 -0.002 0.000 0.955 87 T HN 1.963 nan 8.240 nan 0.000 0.449 88 G N 1.647 110.322 108.800 -0.208 0.000 2.335 88 G HA2 0.549 4.509 3.960 0.000 0.000 0.314 88 G HA3 0.549 4.509 3.960 0.000 0.000 0.314 88 G C 0.516 175.466 174.900 0.084 0.000 1.129 88 G CA -1.064 43.938 45.100 -0.165 0.000 0.912 88 G HN 1.135 nan 8.290 nan 0.000 0.443 89 A N 2.037 125.038 122.820 0.303 0.000 3.196 89 A HA 0.493 4.813 4.320 0.000 0.000 0.275 89 A C 1.584 179.271 177.584 0.171 0.000 2.036 89 A CA 0.734 52.990 52.037 0.366 0.000 1.503 89 A CB -0.911 18.308 19.000 0.365 0.000 0.918 89 A HN 2.103 nan 8.150 nan 0.000 0.599 90 G N 0.112 108.989 108.800 0.128 0.000 2.834 90 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 90 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 90 G C 0.968 175.906 174.900 0.064 0.000 0.974 90 G CA 0.254 45.409 45.100 0.091 0.000 0.826 90 G HN 0.590 nan 8.290 nan 0.000 0.584 91 R N 0.253 120.788 120.500 0.057 0.000 2.204 91 R HA -0.204 4.136 4.340 0.000 0.000 0.253 91 R C 1.894 178.212 176.300 0.030 0.000 1.172 91 R CA 2.235 58.352 56.100 0.030 0.000 0.994 91 R CB -0.001 30.314 30.300 0.024 0.000 0.874 91 R HN 0.378 nan 8.270 nan 0.000 0.462 92 E N 0.047 120.272 120.200 0.041 0.000 2.057 92 E HA -0.063 4.287 4.350 0.000 0.000 0.190 92 E C 1.906 178.529 176.600 0.038 0.000 0.969 92 E CA 0.719 57.140 56.400 0.036 0.000 0.812 92 E CB -0.173 29.549 29.700 0.037 0.000 0.777 92 E HN 0.192 nan 8.360 nan 0.000 0.455 93 Q N 0.357 120.187 119.800 0.051 0.000 2.217 93 Q HA -0.203 4.137 4.340 0.000 0.000 0.209 93 Q C 1.769 177.791 176.000 0.036 0.000 0.988 93 Q CA 1.407 57.244 55.803 0.058 0.000 0.878 93 Q CB -0.392 28.400 28.738 0.090 0.000 0.909 93 Q HN 0.272 nan 8.270 nan 0.000 0.424 94 A N 1.161 123.998 122.820 0.028 0.000 1.836 94 A HA -0.181 4.139 4.320 0.000 0.000 0.212 94 A C 2.049 179.639 177.584 0.010 0.000 1.243 94 A CA 1.501 53.546 52.037 0.012 0.000 0.620 94 A CB -1.094 17.913 19.000 0.012 0.000 0.889 94 A HN 0.349 nan 8.150 nan 0.000 0.463 95 I N -0.631 119.946 120.570 0.011 0.000 2.381 95 I HA -0.335 3.835 4.170 0.000 0.000 0.255 95 I C 2.698 178.820 176.117 0.009 0.000 1.140 95 I CA 1.754 63.058 61.300 0.007 0.000 1.404 95 I CB -0.557 37.444 38.000 0.003 0.000 1.075 95 I HN 0.333 nan 8.210 nan 0.000 0.433 96 R N 1.120 121.629 120.500 0.014 0.000 2.061 96 R HA -0.090 4.250 4.340 0.000 0.000 0.230 96 R C 2.649 178.957 176.300 0.014 0.000 1.140 96 R CA 1.534 57.643 56.100 0.015 0.000 0.940 96 R CB -0.635 29.678 30.300 0.022 0.000 0.839 96 R HN 0.372 nan 8.270 nan 0.000 0.429 97 A N 1.469 124.297 122.820 0.014 0.000 1.940 97 A HA -0.238 4.082 4.320 0.000 0.000 0.221 97 A C 2.166 179.752 177.584 0.004 0.000 1.190 97 A CA 1.631 53.673 52.037 0.009 0.000 0.647 97 A CB -0.876 18.122 19.000 -0.003 0.000 0.821 97 A HN 0.225 nan 8.150 nan 0.000 0.457 98 L N -1.189 120.037 121.223 0.004 0.000 1.956 98 L HA -0.328 4.012 4.340 0.000 0.000 0.216 98 L C 2.994 179.867 176.870 0.005 0.000 1.073 98 L CA 2.199 57.041 54.840 0.005 0.000 0.762 98 L CB -0.949 41.114 42.059 0.006 0.000 0.889 98 L HN 0.519 nan 8.230 nan 0.000 0.433 99 Q N -0.208 119.596 119.800 0.006 0.000 2.135 99 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 99 Q C 2.375 178.379 176.000 0.006 0.000 0.981 99 Q CA 1.564 57.371 55.803 0.006 0.000 0.856 99 Q CB -0.416 28.326 28.738 0.006 0.000 0.902 99 Q HN 0.577 nan 8.270 nan 0.000 0.425 100 A N 1.281 124.106 122.820 0.008 0.000 1.892 100 A HA -0.205 4.115 4.320 0.000 0.000 0.218 100 A C 2.025 179.613 177.584 0.006 0.000 1.188 100 A CA 1.661 53.703 52.037 0.009 0.000 0.631 100 A CB -0.820 18.187 19.000 0.012 0.000 0.822 100 A HN 0.344 nan 8.150 nan 0.000 0.447 101 S N -0.101 115.601 115.700 0.004 0.000 3.110 101 S HA 0.313 4.783 4.470 0.000 0.000 0.253 101 S C 1.414 176.015 174.600 0.002 0.000 1.074 101 S CA 0.982 59.183 58.200 0.001 0.000 1.201 101 S CB -1.862 61.336 63.200 -0.003 0.000 0.889 101 S HN 1.644 nan 8.310 nan 0.000 0.490 102 G N 2.145 110.947 108.800 0.004 0.000 2.684 102 G HA2 -0.334 3.626 3.960 0.000 0.000 0.358 102 G HA3 -0.334 3.626 3.960 0.000 0.000 0.358 102 G C 0.246 175.148 174.900 0.004 0.000 1.164 102 G CA 0.304 45.407 45.100 0.004 0.000 0.935 102 G HN 1.265 nan 8.290 nan 0.000 0.574 103 L N -0.764 120.461 121.223 0.004 0.000 3.086 103 L HA -0.158 4.182 4.340 0.000 0.000 0.560 103 L C 0.940 177.813 176.870 0.006 0.000 1.001 103 L CA 1.466 56.308 54.840 0.004 0.000 1.293 103 L CB -0.771 41.289 42.059 0.002 0.000 1.368 103 L HN 1.235 nan 8.230 nan 0.000 0.663 104 Q N 2.266 122.070 119.800 0.008 0.000 2.089 104 Q HA -0.115 4.225 4.340 0.000 0.000 0.199 104 Q C 0.818 176.822 176.000 0.008 0.000 0.900 104 Q CA 0.615 56.423 55.803 0.008 0.000 1.122 104 Q CB -0.460 28.285 28.738 0.010 0.000 1.380 104 Q HN 0.406 nan 8.270 nan 0.000 0.325 105 V N 3.748 123.665 119.914 0.006 0.000 3.006 105 V HA -0.235 3.885 4.120 0.000 0.000 0.296 105 V C 1.650 177.746 176.094 0.003 0.000 1.246 105 V CA 0.545 62.848 62.300 0.005 0.000 1.358 105 V CB -1.128 30.697 31.823 0.004 0.000 1.043 105 V HN 0.537 nan 8.190 nan 0.000 0.423 106 K N 1.795 122.198 120.400 0.005 0.000 2.050 106 K HA -0.213 4.107 4.320 0.000 0.000 0.233 106 K C 0.956 177.556 176.600 -0.000 0.000 0.929 106 K CA 2.067 58.356 56.287 0.004 0.000 1.037 106 K CB -0.556 31.948 32.500 0.006 0.000 0.663 106 K HN 0.756 nan 8.250 nan 0.000 0.589 107 S N -1.235 114.463 115.700 -0.004 0.000 2.705 107 S HA 0.684 5.154 4.470 0.000 0.000 0.280 107 S C -0.275 174.311 174.600 -0.022 0.000 1.174 107 S CA -1.026 57.167 58.200 -0.011 0.000 0.823 107 S CB 1.875 65.070 63.200 -0.009 0.000 1.162 107 S HN 0.259 nan 8.310 nan 0.000 0.487 108 I N 0.636 121.190 120.570 -0.027 0.000 2.785 108 I HA 0.697 4.867 4.170 0.000 0.000 0.302 108 I C -1.294 174.795 176.117 -0.046 0.000 1.069 108 I CA -1.036 60.239 61.300 -0.042 0.000 1.045 108 I CB 2.243 40.222 38.000 -0.036 0.000 1.236 108 I HN 0.483 nan 8.210 nan 0.000 0.429 109 V N 2.623 122.497 119.914 -0.067 0.000 3.040 109 V HA 0.357 4.477 4.120 0.000 0.000 0.312 109 V C -0.862 175.192 176.094 -0.066 0.000 1.115 109 V CA -0.755 61.508 62.300 -0.061 0.000 0.998 109 V CB 2.291 34.072 31.823 -0.071 0.000 1.042 109 V HN 0.690 nan 8.190 nan 0.000 0.433 110 D N 1.682 122.054 120.400 -0.047 0.000 2.392 110 D HA 0.251 4.891 4.640 0.000 0.000 0.228 110 D C -0.455 175.822 176.300 -0.038 0.000 1.074 110 D CA -0.045 53.932 54.000 -0.040 0.000 0.838 110 D CB 2.006 42.792 40.800 -0.023 0.000 1.067 110 D HN 0.726 nan 8.370 nan 0.000 0.511 111 D N 2.093 122.465 120.400 -0.048 0.000 2.526 111 D HA -0.069 4.571 4.640 0.000 0.000 0.293 111 D C 0.077 176.359 176.300 -0.031 0.000 1.081 111 D CA 0.246 54.222 54.000 -0.041 0.000 0.924 111 D CB 0.447 41.212 40.800 -0.058 0.000 1.498 111 D HN 0.364 nan 8.370 nan 0.000 0.497 112 T N 4.947 119.479 114.554 -0.037 0.000 2.465 112 T HA -0.096 4.254 4.350 0.000 0.000 0.430 112 T C -2.361 172.331 174.700 -0.014 0.000 1.019 112 T CA 0.041 62.125 62.100 -0.027 0.000 3.941 112 T CB -0.520 68.341 68.868 -0.013 0.000 0.548 112 T HN 0.274 nan 8.240 nan 0.000 0.197 113 P HA 0.252 nan 4.420 nan 0.000 0.268 113 P C 0.276 177.581 177.300 0.008 0.000 1.485 113 P CA -0.212 62.887 63.100 -0.002 0.000 1.102 113 P CB 0.483 32.177 31.700 -0.011 0.000 1.501 114 V N 6.409 126.338 119.914 0.024 0.000 2.732 114 V HA 0.232 4.352 4.120 0.000 0.000 0.297 114 V C -1.414 174.723 176.094 0.071 0.000 1.060 114 V CA -1.469 60.850 62.300 0.031 0.000 1.038 114 V CB 0.120 31.960 31.823 0.027 0.000 1.003 114 V HN 0.389 nan 8.190 nan 0.000 0.481 115 P HA 0.156 nan 4.420 nan 0.000 0.323 115 P C -0.263 177.193 177.300 0.260 0.000 1.374 115 P CA 0.363 63.527 63.100 0.107 0.000 0.798 115 P CB 0.218 31.950 31.700 0.052 0.000 1.763 116 H N -2.390 116.675 119.070 -0.008 0.000 3.398 116 H HA 0.276 4.832 4.556 -0.000 0.000 0.260 116 H C -0.856 174.471 175.328 -0.001 0.000 1.189 116 H CA -0.196 55.850 56.048 -0.004 0.000 1.145 116 H CB -0.041 29.719 29.762 -0.005 0.000 1.599 116 H HN 0.213 nan 8.280 nan 0.000 0.615 117 N N 0.074 118.830 118.700 0.093 0.000 3.369 117 N HA -0.060 4.680 4.740 0.000 0.000 0.269 117 N C 0.226 175.762 175.510 0.044 0.000 1.062 117 N CA 0.743 53.823 53.050 0.049 0.000 0.674 117 N CB -1.274 37.231 38.487 0.030 0.000 1.181 117 N HN 0.548 nan 8.380 nan 0.000 0.577 118 G N -0.627 108.192 108.800 0.032 0.000 5.364 118 G HA2 0.382 4.342 3.960 0.000 0.000 0.220 118 G HA3 0.382 4.342 3.960 0.000 0.000 0.220 118 G C -0.268 174.638 174.900 0.009 0.000 0.838 118 G CA 0.046 45.159 45.100 0.021 0.000 0.727 118 G HN 0.515 nan 8.290 nan 0.000 0.303 119 C N 1.803 121.107 119.300 0.006 0.000 3.296 119 C HA 0.425 4.885 4.460 0.000 0.000 0.317 119 C C 0.746 175.733 174.990 -0.004 0.000 1.040 119 C CA -1.561 57.454 59.018 -0.005 0.000 1.352 119 C CB -0.419 27.311 27.740 -0.018 0.000 1.797 119 C HN 0.532 nan 8.230 nan 0.000 0.552 120 R N 2.627 123.131 120.500 0.006 0.000 2.705 120 R HA 0.154 4.494 4.340 0.000 0.000 0.264 120 R C -1.479 174.828 176.300 0.011 0.000 0.988 120 R CA 0.244 56.353 56.100 0.016 0.000 1.103 120 R CB 0.446 30.758 30.300 0.020 0.000 0.950 120 R HN 0.542 nan 8.270 nan 0.000 0.427 121 P HA 0.280 nan 4.420 nan 0.000 0.339 121 P C -1.110 176.237 177.300 0.079 0.000 1.267 121 P CA -0.422 62.698 63.100 0.034 0.000 0.801 121 P CB 1.036 32.792 31.700 0.094 0.000 1.860 122 K N -0.739 119.760 120.400 0.165 0.000 2.185 122 K HA 0.300 4.620 4.320 0.000 0.000 0.240 122 K C 1.172 177.891 176.600 0.199 0.000 0.983 122 K CA -0.749 55.642 56.287 0.173 0.000 0.873 122 K CB 1.794 34.421 32.500 0.212 0.000 1.118 122 K HN 0.185 nan 8.250 nan 0.000 0.441 123 K N 1.752 122.221 120.400 0.114 0.000 2.005 123 K HA -0.334 3.986 4.320 0.000 0.000 0.229 123 K C 1.815 178.443 176.600 0.047 0.000 1.050 123 K CA 2.232 58.559 56.287 0.066 0.000 0.994 123 K CB -0.147 32.373 32.500 0.033 0.000 0.736 123 K HN 0.515 nan 8.250 nan 0.000 0.448 124 K N -0.772 119.625 120.400 -0.006 0.000 2.227 124 K HA -0.225 4.095 4.320 0.000 0.000 0.208 124 K C 1.596 177.936 176.600 -0.433 0.000 1.045 124 K CA 2.196 58.345 56.287 -0.231 0.000 0.931 124 K CB -0.161 32.118 32.500 -0.369 0.000 0.721 124 K HN 0.214 nan 8.250 nan 0.000 0.469 125 F N -0.415 119.545 119.950 0.016 0.000 2.720 125 F HA 0.190 4.717 4.527 -0.000 0.000 0.301 125 F C 1.795 177.604 175.800 0.015 0.000 1.103 125 F CA -0.445 57.566 58.000 0.019 0.000 1.291 125 F CB 0.156 39.168 39.000 0.021 0.000 1.086 125 F HN -0.142 nan 8.300 nan 0.000 0.592 126 R N 0.896 121.488 120.500 0.154 0.000 0.820 126 R HA -0.004 4.336 4.340 0.000 0.000 0.062 126 R C 1.060 177.391 176.300 0.052 0.000 0.487 126 R CA 0.231 56.388 56.100 0.094 0.000 2.109 126 R CB -0.567 29.775 30.300 0.070 0.000 0.493 126 R HN -0.173 nan 8.270 nan 0.000 0.791 127 K N -0.543 119.873 120.400 0.027 0.000 2.963 127 K HA -0.261 4.059 4.320 0.000 0.000 0.279 127 K C 0.678 177.288 176.600 0.017 0.000 1.064 127 K CA 1.216 57.510 56.287 0.011 0.000 0.830 127 K CB -2.104 30.391 32.500 -0.008 0.000 1.217 127 K HN 0.576 nan 8.250 nan 0.000 0.447 128 A N 0.540 123.379 122.820 0.031 0.000 2.668 128 A HA 0.476 4.796 4.320 0.000 0.000 0.223 128 A C 0.688 178.285 177.584 0.022 0.000 1.896 128 A CA 1.030 53.087 52.037 0.032 0.000 0.922 128 A CB -0.110 18.918 19.000 0.046 0.000 1.713 128 A HN 0.731 nan 8.150 nan 0.000 0.750 129 S N 0.000 115.713 115.700 0.021 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.209 58.200 0.014 0.000 1.107 129 S CB 0.000 63.207 63.200 0.012 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517