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 3d5a_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 0.000 176.669 176.600 0.116 0.000 0.988 11 K CA 0.000 56.388 56.287 0.168 0.000 0.838 11 K CB 0.000 32.551 32.500 0.085 0.000 1.064 12 R N 1.345 121.924 120.500 0.132 0.000 2.519 12 R HA 0.290 4.630 4.340 -0.000 0.000 0.244 12 R C -0.910 175.466 176.300 0.126 0.000 1.241 12 R CA -0.007 56.145 56.100 0.086 0.000 1.120 12 R CB 0.728 31.068 30.300 0.065 0.000 1.333 12 R HN -0.129 nan 8.270 nan 0.000 0.587 13 Q N 0.729 120.574 119.800 0.075 0.000 2.397 13 Q HA 0.269 4.609 4.340 -0.000 0.000 0.260 13 Q C -1.469 174.568 176.000 0.062 0.000 1.002 13 Q CA -0.483 55.369 55.803 0.082 0.000 0.716 13 Q CB 2.111 30.861 28.738 0.020 0.000 1.258 13 Q HN 0.427 nan 8.270 nan 0.000 0.477 14 V N -1.063 118.895 119.914 0.072 0.000 2.628 14 V HA 0.911 5.031 4.120 -0.000 0.000 0.306 14 V C 0.613 176.728 176.094 0.036 0.000 1.045 14 V CA -0.392 61.934 62.300 0.042 0.000 0.905 14 V CB 1.656 33.498 31.823 0.033 0.000 0.997 14 V HN 0.681 nan 8.190 nan 0.000 0.436 15 A N 2.657 125.490 122.820 0.022 0.000 1.930 15 A HA 0.117 4.437 4.320 -0.000 0.000 0.215 15 A C 1.621 179.208 177.584 0.006 0.000 1.176 15 A CA 1.287 53.333 52.037 0.015 0.000 0.632 15 A CB -0.376 18.631 19.000 0.010 0.000 0.819 15 A HN 1.105 nan 8.150 nan 0.000 0.445 16 S N 0.066 115.767 115.700 0.002 0.000 2.430 16 S HA 0.492 4.962 4.470 -0.000 0.000 0.282 16 S C 0.409 175.000 174.600 -0.015 0.000 1.186 16 S CA 0.048 58.243 58.200 -0.008 0.000 1.060 16 S CB -0.065 63.131 63.200 -0.007 0.000 0.966 16 S HN 0.657 nan 8.310 nan 0.000 0.501 17 G N 3.187 111.970 108.800 -0.029 0.000 3.209 17 G HA2 0.732 4.692 3.960 -0.000 0.000 0.236 17 G HA3 0.732 4.692 3.960 -0.000 0.000 0.236 17 G C -1.092 173.759 174.900 -0.082 0.000 1.329 17 G CA -0.927 44.144 45.100 -0.047 0.000 1.015 17 G HN 0.710 nan 8.290 nan 0.000 0.571 18 R N -1.141 119.286 120.500 -0.121 0.000 2.603 18 R HA 0.537 4.877 4.340 -0.000 0.000 0.280 18 R C -1.325 174.808 176.300 -0.278 0.000 1.185 18 R CA -0.450 55.518 56.100 -0.220 0.000 1.039 18 R CB 1.325 31.458 30.300 -0.277 0.000 1.247 18 R HN 0.841 nan 8.270 nan 0.000 0.413 19 A N 4.738 127.406 122.820 -0.252 0.000 2.249 19 A HA 0.465 4.785 4.320 -0.000 0.000 0.314 19 A C -1.368 176.108 177.584 -0.179 0.000 1.290 19 A CA -0.353 51.587 52.037 -0.162 0.000 0.893 19 A CB 0.298 19.259 19.000 -0.066 0.000 1.165 19 A HN 0.704 nan 8.150 nan 0.000 0.530 20 Y N 1.909 122.226 120.300 0.027 0.000 2.320 20 Y HA 0.486 5.036 4.550 -0.000 0.000 0.334 20 Y C -0.233 175.696 175.900 0.047 0.000 1.055 20 Y CA -0.488 57.632 58.100 0.033 0.000 1.143 20 Y CB 1.616 40.095 38.460 0.031 0.000 1.193 20 Y HN 0.507 nan 8.280 nan 0.000 0.477 21 I N 3.252 123.960 120.570 0.231 0.000 2.382 21 I HA 0.119 4.289 4.170 -0.000 0.000 0.285 21 I C -0.674 175.523 176.117 0.133 0.000 1.007 21 I CA -0.532 60.855 61.300 0.145 0.000 1.142 21 I CB 0.932 38.981 38.000 0.082 0.000 1.289 21 I HN 0.525 nan 8.210 nan 0.000 0.453 22 H N 6.036 125.129 119.070 0.038 0.000 2.741 22 H HA 0.739 5.295 4.556 -0.000 0.000 0.282 22 H C -0.345 174.980 175.328 -0.005 0.000 1.122 22 H CA -0.530 55.520 56.048 0.004 0.000 1.293 22 H CB 0.741 30.494 29.762 -0.015 0.000 1.415 22 H HN 0.691 nan 8.280 nan 0.000 0.472 23 A N 4.512 127.184 122.820 -0.246 0.000 2.269 23 A HA 0.444 4.764 4.320 -0.000 0.000 0.302 23 A C 0.145 177.546 177.584 -0.305 0.000 1.266 23 A CA -0.229 51.685 52.037 -0.205 0.000 0.894 23 A CB 0.600 19.495 19.000 -0.175 0.000 1.147 23 A HN 0.677 nan 8.150 nan 0.000 0.537 24 S N 1.069 116.668 115.700 -0.168 0.000 2.694 24 S HA 0.688 5.158 4.470 -0.000 0.000 0.286 24 S C 0.264 174.733 174.600 -0.219 0.000 1.080 24 S CA -0.164 57.987 58.200 -0.081 0.000 0.953 24 S CB 0.368 63.663 63.200 0.158 0.000 1.313 24 S HN 0.581 nan 8.310 nan 0.000 0.555 25 Y N 0.155 120.480 120.300 0.041 0.000 2.638 25 Y HA 0.385 4.935 4.550 -0.000 0.000 0.275 25 Y C 1.616 177.534 175.900 0.030 0.000 1.122 25 Y CA -0.079 58.038 58.100 0.029 0.000 1.266 25 Y CB -0.208 38.269 38.460 0.029 0.000 1.317 25 Y HN 0.446 nan 8.280 nan 0.000 0.501 26 N N 0.008 118.834 118.700 0.210 0.000 2.336 26 N HA 0.096 4.836 4.740 -0.000 0.000 0.189 26 N C -0.258 175.313 175.510 0.100 0.000 1.113 26 N CA 0.245 53.372 53.050 0.128 0.000 0.858 26 N CB 0.288 38.844 38.487 0.116 0.000 0.970 26 N HN 0.211 nan 8.380 nan 0.000 0.471 27 N N -1.631 117.130 118.700 0.102 0.000 3.501 27 N HA 0.282 5.022 4.740 -0.000 0.000 0.235 27 N C -2.099 173.461 175.510 0.083 0.000 1.442 27 N CA -0.379 52.725 53.050 0.091 0.000 0.872 27 N CB 0.755 39.302 38.487 0.100 0.000 1.414 27 N HN -0.159 nan 8.380 nan 0.000 0.485 28 T N 0.964 115.570 114.554 0.088 0.000 3.071 28 T HA 0.614 4.964 4.350 -0.000 0.000 0.311 28 T C -1.005 173.761 174.700 0.109 0.000 1.042 28 T CA -0.385 61.766 62.100 0.085 0.000 1.028 28 T CB 0.435 69.325 68.868 0.038 0.000 1.068 28 T HN 0.591 nan 8.240 nan 0.000 0.451 29 I N 1.346 122.001 120.570 0.141 0.000 2.693 29 I HA 0.944 5.114 4.170 -0.000 0.000 0.303 29 I C -0.755 175.447 176.117 0.142 0.000 1.025 29 I CA -1.243 60.135 61.300 0.130 0.000 1.086 29 I CB 2.055 40.094 38.000 0.066 0.000 1.268 29 I HN 0.483 nan 8.210 nan 0.000 0.440 30 V N 1.360 121.365 119.914 0.152 0.000 2.808 30 V HA 0.862 4.982 4.120 -0.000 0.000 0.308 30 V C -0.543 175.666 176.094 0.191 0.000 1.099 30 V CA -0.237 62.154 62.300 0.152 0.000 0.920 30 V CB 1.003 32.891 31.823 0.109 0.000 1.014 30 V HN 1.111 nan 8.190 nan 0.000 0.425 31 T N 4.889 119.558 114.554 0.192 0.000 2.916 31 T HA 0.726 5.076 4.350 -0.000 0.000 0.298 31 T C -1.043 173.743 174.700 0.143 0.000 1.031 31 T CA -0.525 61.703 62.100 0.214 0.000 0.993 31 T CB 1.349 70.348 68.868 0.219 0.000 1.045 31 T HN 0.705 nan 8.240 nan 0.000 0.454 32 I N 3.580 124.201 120.570 0.085 0.000 2.437 32 I HA 0.569 4.739 4.170 -0.000 0.000 0.298 32 I C 0.683 176.797 176.117 -0.005 0.000 0.984 32 I CA -0.470 60.831 61.300 0.002 0.000 1.214 32 I CB 1.360 39.336 38.000 -0.040 0.000 1.365 32 I HN 0.732 nan 8.210 nan 0.000 0.469 33 T N 3.624 118.152 114.554 -0.044 0.000 2.868 33 T HA 0.392 4.742 4.350 -0.000 0.000 0.306 33 T C -1.023 173.648 174.700 -0.048 0.000 1.224 33 T CA -0.697 61.390 62.100 -0.023 0.000 1.012 33 T CB 1.540 70.436 68.868 0.045 0.000 1.221 33 T HN 0.686 nan 8.240 nan 0.000 0.499 34 D N 2.636 123.022 120.400 -0.023 0.000 2.377 34 D HA 0.296 4.936 4.640 -0.000 0.000 0.245 34 D C -1.985 174.307 176.300 -0.014 0.000 1.196 34 D CA -2.009 51.981 54.000 -0.017 0.000 0.962 34 D CB 0.074 40.874 40.800 -0.000 0.000 1.127 34 D HN 0.234 nan 8.370 nan 0.000 0.471 35 P HA -0.011 nan 4.420 nan 0.000 0.242 35 P C -0.098 177.207 177.300 0.008 0.000 1.198 35 P CA 0.767 63.863 63.100 -0.008 0.000 0.756 35 P CB 0.173 31.870 31.700 -0.005 0.000 0.911 36 D N -2.029 118.380 120.400 0.015 0.000 2.380 36 D HA 0.161 4.801 4.640 -0.000 0.000 0.212 36 D C 1.746 178.068 176.300 0.038 0.000 1.021 36 D CA 1.036 55.050 54.000 0.024 0.000 0.884 36 D CB -0.106 40.706 40.800 0.021 0.000 1.001 36 D HN 0.154 nan 8.370 nan 0.000 0.506 37 G N 0.461 109.290 108.800 0.049 0.000 2.205 37 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.180 37 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.180 37 G C -0.003 174.946 174.900 0.082 0.000 1.004 37 G CA -0.565 44.587 45.100 0.087 0.000 0.670 37 G HN 0.279 nan 8.290 nan 0.000 0.496 38 N N 2.095 120.825 118.700 0.051 0.000 2.472 38 N HA 0.442 5.182 4.740 -0.000 0.000 0.277 38 N C -2.690 172.843 175.510 0.038 0.000 1.081 38 N CA -1.492 51.583 53.050 0.042 0.000 0.973 38 N CB 1.553 40.057 38.487 0.029 0.000 1.105 38 N HN 0.063 nan 8.380 nan 0.000 0.470 39 P HA 0.029 nan 4.420 nan 0.000 0.269 39 P C 0.142 177.434 177.300 -0.014 0.000 1.217 39 P CA -0.025 63.107 63.100 0.053 0.000 0.783 39 P CB 0.916 32.672 31.700 0.094 0.000 0.898 40 I N -1.665 118.866 120.570 -0.064 0.000 3.878 40 I HA 0.203 4.373 4.170 -0.000 0.000 0.273 40 I C 0.414 176.362 176.117 -0.282 0.000 1.165 40 I CA 0.986 62.130 61.300 -0.261 0.000 1.360 40 I CB -0.469 37.323 38.000 -0.346 0.000 1.539 40 I HN 0.255 nan 8.210 nan 0.000 0.447 41 T N 2.551 117.014 114.554 -0.151 0.000 2.957 41 T HA 0.442 4.792 4.350 -0.000 0.000 0.336 41 T C -1.552 173.143 174.700 -0.008 0.000 1.462 41 T CA -0.622 61.377 62.100 -0.168 0.000 1.073 41 T CB 2.493 71.223 68.868 -0.230 0.000 1.319 41 T HN 0.332 nan 8.240 nan 0.000 0.485 42 W N 0.192 121.469 121.300 -0.039 0.000 3.055 42 W HA 0.877 5.537 4.660 -0.000 0.000 0.340 42 W C -0.819 175.693 176.519 -0.013 0.000 1.180 42 W CA -1.135 56.199 57.345 -0.018 0.000 1.077 42 W CB 1.118 30.570 29.460 -0.012 0.000 1.479 42 W HN 0.846 nan 8.180 nan 0.000 0.593 43 S N 0.380 116.359 115.700 0.466 0.000 2.611 43 S HA 0.614 5.084 4.470 -0.000 0.000 0.270 43 S C -1.018 173.756 174.600 0.290 0.000 1.131 43 S CA 0.255 58.632 58.200 0.296 0.000 0.826 43 S CB 0.954 64.198 63.200 0.073 0.000 1.095 43 S HN 1.312 nan 8.310 nan 0.000 0.461 44 S N 0.816 116.645 115.700 0.214 0.000 2.694 44 S HA 0.610 5.080 4.470 -0.000 0.000 0.273 44 S C 1.203 175.881 174.600 0.130 0.000 1.180 44 S CA -0.013 58.282 58.200 0.159 0.000 0.864 44 S CB 0.259 63.554 63.200 0.158 0.000 1.198 44 S HN 1.638 nan 8.310 nan 0.000 0.499 45 G N 0.829 109.711 108.800 0.137 0.000 2.514 45 G HA2 0.044 4.004 3.960 -0.000 0.000 0.217 45 G HA3 0.044 4.004 3.960 -0.000 0.000 0.217 45 G C 1.447 176.445 174.900 0.163 0.000 1.198 45 G CA 1.257 46.468 45.100 0.185 0.000 0.780 45 G HN 1.442 nan 8.290 nan 0.000 0.565 46 G N 0.062 108.947 108.800 0.142 0.000 2.432 46 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.219 46 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.219 46 G C 1.772 176.723 174.900 0.084 0.000 1.135 46 G CA 1.182 46.349 45.100 0.112 0.000 0.767 46 G HN 0.364 nan 8.290 nan 0.000 0.550 47 V N 1.430 121.416 119.914 0.120 0.000 2.469 47 V HA -0.180 3.940 4.120 -0.000 0.000 0.251 47 V C 2.712 178.806 176.094 -0.001 0.000 1.064 47 V CA 1.089 63.447 62.300 0.098 0.000 1.066 47 V CB -0.368 31.552 31.823 0.161 0.000 0.667 47 V HN 0.280 nan 8.190 nan 0.000 0.461 48 I N 0.346 120.900 120.570 -0.028 0.000 2.130 48 I HA 0.107 4.277 4.170 -0.000 0.000 0.234 48 I C 1.582 177.592 176.117 -0.178 0.000 1.067 48 I CA 2.105 63.330 61.300 -0.125 0.000 1.339 48 I CB -1.234 36.652 38.000 -0.189 0.000 1.073 48 I HN 0.488 nan 8.210 nan 0.000 0.405 49 G N -0.527 108.131 108.800 -0.236 0.000 3.669 49 G HA2 0.073 4.033 3.960 -0.000 0.000 0.230 49 G HA3 0.073 4.033 3.960 -0.000 0.000 0.230 49 G C -0.699 174.054 174.900 -0.246 0.000 2.671 49 G CA -0.582 44.391 45.100 -0.210 0.000 0.975 49 G HN 0.176 nan 8.290 nan 0.000 0.448 50 Y N -0.012 120.310 120.300 0.036 0.000 2.675 50 Y HA 0.745 5.295 4.550 -0.000 0.000 0.328 50 Y C 0.392 176.316 175.900 0.041 0.000 1.092 50 Y CA -1.168 56.956 58.100 0.041 0.000 1.190 50 Y CB 2.027 40.513 38.460 0.043 0.000 1.350 50 Y HN -0.093 nan 8.280 nan 0.000 0.525 51 K N 0.651 121.203 120.400 0.253 0.000 2.613 51 K HA 0.400 4.720 4.320 -0.000 0.000 0.248 51 K C 0.120 176.774 176.600 0.091 0.000 0.959 51 K CA 0.025 56.394 56.287 0.136 0.000 0.855 51 K CB 1.838 34.403 32.500 0.108 0.000 1.143 51 K HN 0.906 nan 8.250 nan 0.000 0.437 52 G N 2.075 110.923 108.800 0.079 0.000 2.815 52 G HA2 -0.476 3.484 3.960 -0.000 0.000 0.326 52 G HA3 -0.476 3.484 3.960 -0.000 0.000 0.326 52 G C 1.210 176.136 174.900 0.043 0.000 1.191 52 G CA 1.093 46.228 45.100 0.058 0.000 0.965 52 G HN 0.650 nan 8.290 nan 0.000 0.564 53 S N 1.112 116.826 115.700 0.022 0.000 2.359 53 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 53 S C 2.210 176.780 174.600 -0.049 0.000 1.035 53 S CA 2.082 60.282 58.200 -0.000 0.000 1.018 53 S CB -0.452 62.744 63.200 -0.007 0.000 0.876 53 S HN 0.763 nan 8.310 nan 0.000 0.448 54 R N 2.068 122.511 120.500 -0.095 0.000 2.103 54 R HA -0.021 4.319 4.340 -0.000 0.000 0.242 54 R C 2.227 178.359 176.300 -0.280 0.000 1.142 54 R CA 1.450 57.363 56.100 -0.313 0.000 0.960 54 R CB -0.723 29.360 30.300 -0.363 0.000 0.858 54 R HN 0.571 nan 8.270 nan 0.000 0.439 55 K N -0.098 120.291 120.400 -0.018 0.000 2.209 55 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 55 K C 2.057 178.686 176.600 0.048 0.000 1.048 55 K CA 1.273 57.616 56.287 0.093 0.000 0.940 55 K CB -0.176 32.401 32.500 0.127 0.000 0.729 55 K HN 0.329 nan 8.250 nan 0.000 0.451 56 G N 1.020 109.828 108.800 0.015 0.000 2.712 56 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.212 56 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.212 56 G C 0.430 175.324 174.900 -0.011 0.000 1.142 56 G CA -0.018 45.091 45.100 0.016 0.000 0.789 56 G HN 0.148 nan 8.290 nan 0.000 0.535 57 T N 2.928 117.455 114.554 -0.044 0.000 2.946 57 T HA 0.107 4.457 4.350 -0.000 0.000 0.312 57 T C -0.807 173.900 174.700 0.011 0.000 1.066 57 T CA -0.441 61.637 62.100 -0.036 0.000 1.138 57 T CB 1.769 70.579 68.868 -0.098 0.000 1.014 57 T HN 0.058 nan 8.240 nan 0.000 0.544 58 P HA -0.176 nan 4.420 nan 0.000 0.215 58 P C 1.324 178.680 177.300 0.093 0.000 1.153 58 P CA 1.209 64.338 63.100 0.047 0.000 0.853 58 P CB -0.088 31.640 31.700 0.048 0.000 0.788 59 Y N 1.390 121.697 120.300 0.011 0.000 2.256 59 Y HA -0.119 4.431 4.550 -0.000 0.000 0.288 59 Y C 2.429 178.388 175.900 0.099 0.000 1.155 59 Y CA 1.233 59.360 58.100 0.044 0.000 1.203 59 Y CB -1.134 37.350 38.460 0.039 0.000 0.980 59 Y HN -0.064 nan 8.280 nan 0.000 0.530 60 A N 0.625 123.433 122.820 -0.020 0.000 1.855 60 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 60 A C 2.506 180.074 177.584 -0.026 0.000 1.191 60 A CA 1.855 53.905 52.037 0.022 0.000 0.613 60 A CB -1.562 17.526 19.000 0.146 0.000 0.829 60 A HN 0.584 nan 8.150 nan 0.000 0.442 61 A N -0.560 122.261 122.820 0.001 0.000 1.948 61 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 61 A C 2.206 179.778 177.584 -0.020 0.000 1.177 61 A CA 2.085 54.126 52.037 0.006 0.000 0.636 61 A CB -0.670 18.337 19.000 0.012 0.000 0.815 61 A HN 0.731 nan 8.150 nan 0.000 0.449 62 Q N -0.211 119.560 119.800 -0.048 0.000 1.975 62 Q HA -0.177 4.163 4.340 -0.000 0.000 0.205 62 Q C 2.046 177.987 176.000 -0.098 0.000 0.990 62 Q CA 1.917 57.688 55.803 -0.054 0.000 0.845 62 Q CB -0.329 28.394 28.738 -0.025 0.000 0.913 62 Q HN 0.658 nan 8.270 nan 0.000 0.420 63 L N 0.439 121.530 121.223 -0.219 0.000 2.081 63 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 63 L C 2.643 179.455 176.870 -0.096 0.000 1.080 63 L CA 1.162 55.888 54.840 -0.191 0.000 0.754 63 L CB -0.733 41.144 42.059 -0.302 0.000 0.893 63 L HN 0.363 nan 8.230 nan 0.000 0.433 64 A N 0.011 122.793 122.820 -0.063 0.000 1.897 64 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 64 A C 2.563 180.147 177.584 -0.000 0.000 1.181 64 A CA 1.467 53.496 52.037 -0.013 0.000 0.620 64 A CB -0.622 18.396 19.000 0.030 0.000 0.821 64 A HN 0.377 nan 8.150 nan 0.000 0.443 65 A N -0.219 122.600 122.820 -0.002 0.000 1.933 65 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 65 A C 2.148 179.730 177.584 -0.003 0.000 1.175 65 A CA 1.446 53.487 52.037 0.007 0.000 0.628 65 A CB -0.519 18.486 19.000 0.008 0.000 0.814 65 A HN 0.475 nan 8.150 nan 0.000 0.444 66 L N -0.757 120.457 121.223 -0.015 0.000 2.044 66 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 66 L C 2.501 179.359 176.870 -0.020 0.000 1.075 66 L CA 1.548 56.379 54.840 -0.015 0.000 0.747 66 L CB -0.674 41.374 42.059 -0.018 0.000 0.903 66 L HN 0.455 nan 8.230 nan 0.000 0.435 67 D N 0.751 121.133 120.400 -0.031 0.000 2.123 67 D HA -0.215 4.425 4.640 -0.000 0.000 0.196 67 D C 2.085 178.362 176.300 -0.038 0.000 0.992 67 D CA 1.612 55.588 54.000 -0.040 0.000 0.833 67 D CB 0.332 41.100 40.800 -0.054 0.000 0.954 67 D HN 0.263 nan 8.370 nan 0.000 0.455 68 A N 0.988 123.794 122.820 -0.024 0.000 1.908 68 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 68 A C 2.454 180.027 177.584 -0.018 0.000 1.181 68 A CA 2.609 54.635 52.037 -0.019 0.000 0.627 68 A CB -0.842 18.168 19.000 0.017 0.000 0.818 68 A HN 0.366 nan 8.150 nan 0.000 0.445 69 A N -0.428 122.386 122.820 -0.010 0.000 1.929 69 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 69 A C 2.039 179.622 177.584 -0.002 0.000 1.176 69 A CA 2.174 54.208 52.037 -0.005 0.000 0.628 69 A CB -0.392 18.606 19.000 -0.003 0.000 0.816 69 A HN 0.470 nan 8.150 nan 0.000 0.444 70 K N 0.481 120.877 120.400 -0.008 0.000 2.044 70 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 70 K C 1.798 178.401 176.600 0.005 0.000 1.049 70 K CA 2.192 58.475 56.287 -0.006 0.000 0.927 70 K CB -0.217 32.272 32.500 -0.018 0.000 0.713 70 K HN 0.492 nan 8.250 nan 0.000 0.443 71 K N -0.739 119.659 120.400 -0.003 0.000 2.243 71 K HA 0.105 4.425 4.320 -0.000 0.000 0.201 71 K C 2.060 178.702 176.600 0.069 0.000 1.051 71 K CA 0.716 57.017 56.287 0.024 0.000 0.970 71 K CB 0.047 32.527 32.500 -0.033 0.000 0.755 71 K HN 0.197 nan 8.250 nan 0.000 0.465 72 A N 1.550 124.381 122.820 0.019 0.000 1.873 72 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 72 A C 2.068 179.698 177.584 0.076 0.000 1.186 72 A CA 1.280 53.327 52.037 0.017 0.000 0.616 72 A CB -0.426 18.566 19.000 -0.013 0.000 0.823 72 A HN 0.155 nan 8.150 nan 0.000 0.442 73 M N -0.272 119.360 119.600 0.053 0.000 2.549 73 M HA -0.062 4.418 4.480 -0.000 0.000 0.260 73 M C 2.146 178.484 176.300 0.064 0.000 1.076 73 M CA 0.820 56.149 55.300 0.049 0.000 1.090 73 M CB -0.230 32.385 32.600 0.024 0.000 1.418 73 M HN 0.507 nan 8.290 nan 0.000 0.486 74 A N -0.864 122.015 122.820 0.098 0.000 2.016 74 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 74 A C 1.098 178.709 177.584 0.045 0.000 1.162 74 A CA 0.925 53.002 52.037 0.067 0.000 0.662 74 A CB -0.514 18.530 19.000 0.073 0.000 0.812 74 A HN 0.479 nan 8.150 nan 0.000 0.450 75 Y N 0.290 120.579 120.300 -0.019 0.000 2.547 75 Y HA 0.361 4.911 4.550 -0.000 0.000 0.325 75 Y C 1.609 177.502 175.900 -0.012 0.000 1.165 75 Y CA -0.227 57.865 58.100 -0.015 0.000 1.300 75 Y CB -0.553 37.900 38.460 -0.013 0.000 1.126 75 Y HN 0.405 nan 8.280 nan 0.000 0.513 76 G N 0.483 109.333 108.800 0.082 0.000 2.249 76 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.273 76 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.273 76 G C 0.206 175.138 174.900 0.052 0.000 1.036 76 G CA 0.204 45.332 45.100 0.047 0.000 0.824 76 G HN 0.277 nan 8.290 nan 0.000 0.504 77 M N -0.477 119.161 119.600 0.063 0.000 2.241 77 M HA 0.579 5.059 4.480 -0.000 0.000 0.335 77 M C 1.129 177.442 176.300 0.020 0.000 1.122 77 M CA 0.627 55.951 55.300 0.039 0.000 1.164 77 M CB 0.920 33.540 32.600 0.034 0.000 1.459 77 M HN 0.327 nan 8.290 nan 0.000 0.461 78 Q N 0.349 120.155 119.800 0.010 0.000 2.232 78 Q HA 0.191 4.531 4.340 -0.000 0.000 0.167 78 Q C -0.563 175.435 176.000 -0.003 0.000 0.632 78 Q CA 0.231 56.037 55.803 0.004 0.000 0.873 78 Q CB 0.464 29.204 28.738 0.005 0.000 1.172 78 Q HN 0.789 nan 8.270 nan 0.000 0.381 79 S N 1.903 117.600 115.700 -0.006 0.000 2.434 79 S HA 0.524 4.994 4.470 -0.000 0.000 0.318 79 S C -0.072 174.514 174.600 -0.023 0.000 1.062 79 S CA -0.710 57.483 58.200 -0.012 0.000 1.116 79 S CB 0.652 63.846 63.200 -0.010 0.000 0.977 79 S HN 0.201 nan 8.310 nan 0.000 0.480 80 V N -0.047 119.849 119.914 -0.029 0.000 2.427 80 V HA 0.554 4.674 4.120 -0.000 0.000 0.286 80 V C -0.780 175.279 176.094 -0.058 0.000 1.034 80 V CA -0.870 61.401 62.300 -0.048 0.000 0.893 80 V CB 1.082 32.876 31.823 -0.047 0.000 0.982 80 V HN 0.644 nan 8.190 nan 0.000 0.452 81 D N 4.098 124.447 120.400 -0.085 0.000 2.522 81 D HA 0.289 4.929 4.640 -0.000 0.000 0.218 81 D C 0.196 176.424 176.300 -0.120 0.000 1.149 81 D CA -0.062 53.885 54.000 -0.088 0.000 0.981 81 D CB 0.951 41.697 40.800 -0.090 0.000 1.041 81 D HN 0.462 nan 8.370 nan 0.000 0.518 82 V N 2.652 122.518 119.914 -0.079 0.000 2.540 82 V HA 0.053 4.173 4.120 -0.000 0.000 0.297 82 V C 0.753 176.820 176.094 -0.046 0.000 1.024 82 V CA 0.231 62.489 62.300 -0.069 0.000 1.105 82 V CB 0.150 31.955 31.823 -0.029 0.000 0.938 82 V HN 0.344 nan 8.190 nan 0.000 0.482 83 I N 6.018 126.567 120.570 -0.035 0.000 2.478 83 I HA 0.468 4.638 4.170 -0.000 0.000 0.287 83 I C -0.300 175.917 176.117 0.166 0.000 1.042 83 I CA -0.756 60.589 61.300 0.076 0.000 1.067 83 I CB 2.083 40.172 38.000 0.148 0.000 1.233 83 I HN 0.495 nan 8.210 nan 0.000 0.431 84 V N 3.543 123.521 119.914 0.108 0.000 2.850 84 V HA 0.749 4.869 4.120 -0.000 0.000 0.315 84 V C -0.383 175.746 176.094 0.058 0.000 1.064 84 V CA -0.623 61.727 62.300 0.083 0.000 0.979 84 V CB 1.990 33.834 31.823 0.034 0.000 1.039 84 V HN 0.806 nan 8.190 nan 0.000 0.452 85 R N 1.023 121.533 120.500 0.015 0.000 2.668 85 R HA 0.694 5.034 4.340 -0.000 0.000 0.272 85 R C -0.198 176.019 176.300 -0.138 0.000 1.019 85 R CA -0.287 55.792 56.100 -0.036 0.000 0.894 85 R CB 2.040 32.333 30.300 -0.012 0.000 1.228 85 R HN 1.888 nan 8.270 nan 0.000 0.460 86 G N 1.048 109.767 108.800 -0.134 0.000 3.137 86 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.686 86 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.686 86 G C -0.500 174.311 174.900 -0.148 0.000 0.988 86 G CA -0.703 44.291 45.100 -0.176 0.000 0.789 86 G HN 0.456 nan 8.290 nan 0.000 0.544 87 T N 2.886 117.381 114.554 -0.098 0.000 3.414 87 T HA 0.568 4.918 4.350 -0.000 0.000 0.304 87 T C 1.064 175.612 174.700 -0.253 0.000 1.241 87 T CA 0.599 62.636 62.100 -0.105 0.000 1.076 87 T CB 0.683 69.539 68.868 -0.020 0.000 1.134 87 T HN 1.257 nan 8.240 nan 0.000 0.759 88 G N 0.674 109.282 108.800 -0.320 0.000 2.537 88 G HA2 0.601 4.561 3.960 -0.000 0.000 0.323 88 G HA3 0.601 4.561 3.960 -0.000 0.000 0.323 88 G C -0.135 174.602 174.900 -0.271 0.000 1.207 88 G CA -1.129 43.676 45.100 -0.492 0.000 0.976 88 G HN 0.599 nan 8.290 nan 0.000 0.487 89 A N -0.083 122.588 122.820 -0.248 0.000 3.026 89 A HA 0.553 4.873 4.320 -0.000 0.000 0.272 89 A C 1.207 178.744 177.584 -0.079 0.000 1.782 89 A CA 0.561 52.528 52.037 -0.117 0.000 1.451 89 A CB -0.919 18.036 19.000 -0.075 0.000 1.081 89 A HN 1.873 nan 8.150 nan 0.000 0.611 90 G N 0.243 109.000 108.800 -0.072 0.000 4.449 90 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.195 90 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.195 90 G C 1.028 175.909 174.900 -0.031 0.000 0.806 90 G CA 0.358 45.435 45.100 -0.038 0.000 0.774 90 G HN 0.560 nan 8.290 nan 0.000 0.508 91 R N 1.276 121.748 120.500 -0.047 0.000 2.113 91 R HA -0.178 4.162 4.340 -0.000 0.000 0.231 91 R C 2.445 178.737 176.300 -0.013 0.000 1.129 91 R CA 2.918 58.998 56.100 -0.033 0.000 0.915 91 R CB -0.171 30.105 30.300 -0.040 0.000 0.837 91 R HN 0.342 nan 8.270 nan 0.000 0.430 92 E N 0.749 120.943 120.200 -0.010 0.000 2.023 92 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 92 E C 2.098 178.702 176.600 0.006 0.000 1.003 92 E CA 1.339 57.739 56.400 -0.000 0.000 0.809 92 E CB -0.706 28.995 29.700 0.001 0.000 0.755 92 E HN 0.363 nan 8.360 nan 0.000 0.449 93 Q N 0.283 120.088 119.800 0.010 0.000 2.096 93 Q HA -0.085 4.255 4.340 -0.000 0.000 0.204 93 Q C 2.298 178.307 176.000 0.016 0.000 0.982 93 Q CA 1.870 57.685 55.803 0.019 0.000 0.850 93 Q CB -0.599 28.156 28.738 0.029 0.000 0.901 93 Q HN 0.452 nan 8.270 nan 0.000 0.422 94 A N 0.231 123.057 122.820 0.011 0.000 2.019 94 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 94 A C 2.061 179.653 177.584 0.013 0.000 1.164 94 A CA 1.083 53.129 52.037 0.014 0.000 0.644 94 A CB -0.438 18.572 19.000 0.017 0.000 0.805 94 A HN 0.338 nan 8.150 nan 0.000 0.449 95 I N -1.691 118.885 120.570 0.010 0.000 2.429 95 I HA -0.089 4.081 4.170 -0.000 0.000 0.247 95 I C 2.438 178.560 176.117 0.009 0.000 1.099 95 I CA 0.328 61.633 61.300 0.008 0.000 1.422 95 I CB -0.346 37.658 38.000 0.006 0.000 1.112 95 I HN 0.109 nan 8.210 nan 0.000 0.430 96 R N 1.453 121.960 120.500 0.011 0.000 2.127 96 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 96 R C 2.227 178.536 176.300 0.016 0.000 1.134 96 R CA 1.534 57.642 56.100 0.014 0.000 0.975 96 R CB -0.968 29.343 30.300 0.018 0.000 0.865 96 R HN 0.389 nan 8.270 nan 0.000 0.447 97 A N 0.837 123.667 122.820 0.016 0.000 2.015 97 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 97 A C 2.277 179.867 177.584 0.010 0.000 1.163 97 A CA 0.786 52.833 52.037 0.015 0.000 0.646 97 A CB -0.323 18.685 19.000 0.012 0.000 0.806 97 A HN 0.186 nan 8.150 nan 0.000 0.448 98 L N -0.856 120.372 121.223 0.008 0.000 2.240 98 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 98 L C 2.563 179.434 176.870 0.003 0.000 1.106 98 L CA 0.569 55.411 54.840 0.004 0.000 0.793 98 L CB -0.353 41.706 42.059 0.001 0.000 0.927 98 L HN 0.320 nan 8.230 nan 0.000 0.446 99 Q N 0.262 120.065 119.800 0.005 0.000 2.123 99 Q HA -0.007 4.333 4.340 -0.000 0.000 0.199 99 Q C 1.978 177.982 176.000 0.006 0.000 0.966 99 Q CA 1.438 57.244 55.803 0.005 0.000 0.845 99 Q CB -0.200 28.542 28.738 0.006 0.000 0.907 99 Q HN 0.448 nan 8.270 nan 0.000 0.439 100 A N 0.875 123.701 122.820 0.009 0.000 2.415 100 A HA 0.116 4.436 4.320 -0.000 0.000 0.248 100 A C 1.784 179.374 177.584 0.010 0.000 1.299 100 A CA 0.560 52.603 52.037 0.011 0.000 0.899 100 A CB -0.070 18.939 19.000 0.015 0.000 0.997 100 A HN 0.304 nan 8.150 nan 0.000 0.506 101 S N -1.950 113.755 115.700 0.007 0.000 2.483 101 S HA 0.416 4.886 4.470 -0.000 0.000 0.221 101 S C 1.237 175.840 174.600 0.005 0.000 1.030 101 S CA 0.855 59.058 58.200 0.006 0.000 0.925 101 S CB 0.019 63.221 63.200 0.003 0.000 0.795 101 S HN 1.734 nan 8.310 nan 0.000 0.511 102 G N 1.143 109.946 108.800 0.004 0.000 2.245 102 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.130 102 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.130 102 G C -0.678 174.224 174.900 0.002 0.000 1.040 102 G CA -0.316 44.786 45.100 0.003 0.000 0.713 102 G HN 0.342 nan 8.290 nan 0.000 0.488 103 L N 0.165 121.388 121.223 0.001 0.000 2.408 103 L HA 0.534 4.874 4.340 -0.000 0.000 0.268 103 L C 0.275 177.143 176.870 -0.003 0.000 0.986 103 L CA -0.798 54.040 54.840 -0.002 0.000 0.820 103 L CB 1.883 43.939 42.059 -0.005 0.000 1.303 103 L HN 0.406 nan 8.230 nan 0.000 0.411 104 Q N 2.701 122.498 119.800 -0.004 0.000 2.423 104 Q HA 0.317 4.657 4.340 -0.000 0.000 0.235 104 Q C -0.323 175.672 176.000 -0.009 0.000 1.100 104 Q CA -0.497 55.303 55.803 -0.005 0.000 0.908 104 Q CB 0.823 29.559 28.738 -0.004 0.000 1.312 104 Q HN 0.532 nan 8.270 nan 0.000 0.497 105 V N 2.355 122.263 119.914 -0.010 0.000 2.420 105 V HA -0.017 4.103 4.120 -0.000 0.000 0.274 105 V C 1.217 177.302 176.094 -0.014 0.000 1.003 105 V CA 0.132 62.423 62.300 -0.015 0.000 1.092 105 V CB 0.674 32.490 31.823 -0.012 0.000 1.002 105 V HN 0.837 nan 8.190 nan 0.000 0.473 106 K N 4.160 124.549 120.400 -0.019 0.000 2.032 106 K HA -0.099 4.221 4.320 -0.000 0.000 0.209 106 K C 0.785 177.376 176.600 -0.014 0.000 1.048 106 K CA 1.722 57.999 56.287 -0.016 0.000 0.927 106 K CB 0.052 32.540 32.500 -0.021 0.000 0.712 106 K HN 1.069 nan 8.250 nan 0.000 0.441 107 S N -1.003 114.686 115.700 -0.018 0.000 2.552 107 S HA 0.444 4.914 4.470 -0.000 0.000 0.272 107 S C -0.800 173.792 174.600 -0.013 0.000 1.150 107 S CA -1.147 57.045 58.200 -0.012 0.000 0.849 107 S CB 1.212 64.406 63.200 -0.009 0.000 1.113 107 S HN 0.148 nan 8.310 nan 0.000 0.458 108 I N 2.346 122.912 120.570 -0.005 0.000 2.390 108 I HA 0.503 4.673 4.170 -0.000 0.000 0.283 108 I C -0.892 175.230 176.117 0.007 0.000 1.016 108 I CA -0.836 60.464 61.300 -0.001 0.000 1.151 108 I CB 1.475 39.476 38.000 0.001 0.000 1.293 108 I HN 0.468 nan 8.210 nan 0.000 0.458 109 V N 3.873 123.795 119.914 0.014 0.000 2.815 109 V HA 0.436 4.556 4.120 -0.000 0.000 0.314 109 V C -0.649 175.468 176.094 0.038 0.000 1.064 109 V CA -0.636 61.680 62.300 0.026 0.000 0.952 109 V CB 2.494 34.337 31.823 0.033 0.000 1.020 109 V HN 0.603 nan 8.190 nan 0.000 0.439 110 D N 1.288 121.708 120.400 0.034 0.000 2.425 110 D HA 0.353 4.993 4.640 -0.000 0.000 0.240 110 D C -0.537 175.785 176.300 0.036 0.000 1.080 110 D CA -0.221 53.799 54.000 0.033 0.000 0.836 110 D CB 1.663 42.474 40.800 0.019 0.000 1.125 110 D HN 0.561 nan 8.370 nan 0.000 0.525 111 D N 2.567 122.993 120.400 0.044 0.000 2.670 111 D HA 0.087 4.727 4.640 -0.000 0.000 0.255 111 D C -0.461 175.844 176.300 0.009 0.000 1.286 111 D CA -0.231 53.789 54.000 0.033 0.000 0.830 111 D CB 0.105 40.936 40.800 0.053 0.000 1.065 111 D HN 0.237 nan 8.370 nan 0.000 0.486 112 T N 4.109 118.665 114.554 0.003 0.000 2.708 112 T HA 0.047 4.397 4.350 -0.000 0.000 0.271 112 T C -2.189 172.502 174.700 -0.014 0.000 0.985 112 T CA -0.603 61.489 62.100 -0.013 0.000 1.229 112 T CB 0.498 69.358 68.868 -0.013 0.000 0.934 112 T HN 0.234 nan 8.240 nan 0.000 0.522 113 P HA 0.154 nan 4.420 nan 0.000 0.263 113 P C -0.630 176.647 177.300 -0.039 0.000 1.195 113 P CA -0.069 63.010 63.100 -0.036 0.000 0.762 113 P CB 0.641 32.317 31.700 -0.040 0.000 0.799 114 V N 5.891 125.772 119.914 -0.055 0.000 2.569 114 V HA 0.505 4.625 4.120 -0.000 0.000 0.301 114 V C -2.408 173.603 176.094 -0.139 0.000 1.044 114 V CA -1.796 60.469 62.300 -0.058 0.000 0.874 114 V CB 1.932 33.747 31.823 -0.014 0.000 1.002 114 V HN 0.531 nan 8.190 nan 0.000 0.424 115 P HA 0.530 nan 4.420 nan 0.000 0.290 115 P C -0.714 176.490 177.300 -0.161 0.000 1.275 115 P CA -0.390 62.572 63.100 -0.229 0.000 0.841 115 P CB 0.883 32.508 31.700 -0.124 0.000 1.042 116 H N 1.488 120.556 119.070 -0.003 0.000 3.332 116 H HA 0.094 4.650 4.556 -0.000 0.000 0.235 116 H C 0.532 175.859 175.328 -0.001 0.000 1.633 116 H CA -0.041 56.006 56.048 -0.001 0.000 1.288 116 H CB -1.466 28.295 29.762 -0.001 0.000 1.547 116 H HN 0.657 nan 8.280 nan 0.000 0.622 117 N N 0.287 119.027 118.700 0.066 0.000 2.537 117 N HA -0.173 4.567 4.740 -0.000 0.000 0.286 117 N C 0.590 176.117 175.510 0.028 0.000 1.245 117 N CA 0.242 53.315 53.050 0.038 0.000 0.704 117 N CB -0.564 37.949 38.487 0.044 0.000 0.910 117 N HN 0.669 nan 8.380 nan 0.000 0.542 118 G N 1.395 110.196 108.800 0.003 0.000 2.907 118 G HA2 0.105 4.065 3.960 -0.000 0.000 0.200 118 G HA3 0.105 4.065 3.960 -0.000 0.000 0.200 118 G C 0.378 175.271 174.900 -0.011 0.000 1.101 118 G CA 0.480 45.579 45.100 -0.002 0.000 0.806 118 G HN 0.590 nan 8.290 nan 0.000 0.640 119 C N 1.522 120.808 119.300 -0.024 0.000 2.398 119 C HA 0.698 5.158 4.460 -0.000 0.000 0.364 119 C C 0.643 175.619 174.990 -0.023 0.000 1.219 119 C CA -0.886 58.115 59.018 -0.028 0.000 2.312 119 C CB 0.627 28.341 27.740 -0.045 0.000 2.428 119 C HN 0.374 nan 8.230 nan 0.000 0.564 120 R N 3.927 124.414 120.500 -0.020 0.000 2.235 120 R HA 0.326 4.666 4.340 -0.000 0.000 0.338 120 R C -1.942 174.346 176.300 -0.020 0.000 1.087 120 R CA -0.783 55.310 56.100 -0.012 0.000 0.948 120 R CB 0.363 30.659 30.300 -0.006 0.000 1.099 120 R HN 0.657 nan 8.270 nan 0.000 0.483 121 P HA 0.007 nan 4.420 nan 0.000 0.272 121 P C -0.381 176.920 177.300 0.002 0.000 1.248 121 P CA -0.240 62.837 63.100 -0.038 0.000 0.799 121 P CB 0.606 32.302 31.700 -0.007 0.000 0.997 122 K N 0.547 120.950 120.400 0.006 0.000 2.185 122 K HA -0.041 4.279 4.320 -0.000 0.000 0.245 122 K C 1.291 177.965 176.600 0.123 0.000 1.035 122 K CA -0.168 56.171 56.287 0.086 0.000 0.847 122 K CB 0.169 32.781 32.500 0.188 0.000 1.056 122 K HN 0.358 nan 8.250 nan 0.000 0.518 123 K N 1.489 121.948 120.400 0.098 0.000 2.243 123 K HA -0.094 4.226 4.320 -0.000 0.000 0.201 123 K C 1.622 178.257 176.600 0.058 0.000 1.051 123 K CA 1.264 57.589 56.287 0.064 0.000 0.970 123 K CB 0.190 32.711 32.500 0.035 0.000 0.755 123 K HN 0.357 nan 8.250 nan 0.000 0.465 124 K N 0.138 120.588 120.400 0.084 0.000 2.167 124 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 124 K C 1.323 177.847 176.600 -0.127 0.000 1.052 124 K CA 0.791 57.055 56.287 -0.038 0.000 0.956 124 K CB -0.017 32.431 32.500 -0.087 0.000 0.735 124 K HN 0.051 nan 8.250 nan 0.000 0.451 125 F N 1.039 120.961 119.950 -0.048 0.000 2.773 125 F HA 0.194 4.721 4.527 -0.000 0.000 0.304 125 F C 0.974 176.754 175.800 -0.033 0.000 1.129 125 F CA -0.010 57.961 58.000 -0.050 0.000 1.378 125 F CB 0.044 39.014 39.000 -0.049 0.000 1.095 125 F HN -0.241 nan 8.300 nan 0.000 0.565 126 R N 1.659 122.228 120.500 0.116 0.000 2.429 126 R HA 0.089 4.429 4.340 -0.000 0.000 0.302 126 R C 0.749 177.067 176.300 0.030 0.000 1.268 126 R CA 0.173 56.313 56.100 0.067 0.000 1.090 126 R CB 0.079 30.408 30.300 0.049 0.000 1.102 126 R HN 0.041 nan 8.270 nan 0.000 0.522 127 K N 1.529 121.949 120.400 0.032 0.000 2.462 127 K HA 0.148 4.468 4.320 -0.000 0.000 0.201 127 K C 0.129 176.739 176.600 0.018 0.000 1.268 127 K CA 0.168 56.464 56.287 0.014 0.000 0.933 127 K CB 0.893 33.397 32.500 0.006 0.000 1.162 127 K HN 0.412 nan 8.250 nan 0.000 0.527 128 A N 2.447 125.283 122.820 0.027 0.000 2.444 128 A HA 0.274 4.594 4.320 -0.000 0.000 0.287 128 A C 0.269 177.864 177.584 0.018 0.000 1.195 128 A CA 0.311 52.362 52.037 0.023 0.000 0.858 128 A CB -0.019 18.998 19.000 0.029 0.000 1.117 128 A HN 0.109 nan 8.150 nan 0.000 0.521 129 S N 0.000 115.708 115.700 0.014 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.206 58.200 0.011 0.000 1.107 129 S CB 0.000 63.205 63.200 0.008 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517