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 2bwk_1_A DATA FIRST_RESID 3 DATA SEQUENCE DSRYTKFLTQ HHDAKPKGRD DRYcERMMKR RSLTSPcKDV NTFIHGNKSN DATA SEQUENCE IKAIcGANGS PYRENLRMSK SPFQVTTcKH TGGSPRPPcQ YRASAGFRHV DATA SEQUENCE VIAcENGLPV HFDESFFS 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.319 176.300 0.031 0.000 2.045 3 D CA 0.000 54.013 54.000 0.022 0.000 0.868 3 D CB 0.000 nan 40.800 nan 0.000 0.688 4 S N -1.021 114.704 115.700 0.042 0.000 2.584 4 S HA 0.314 4.797 4.470 0.021 0.000 0.270 4 S C 1.130 175.765 174.600 0.059 0.000 1.346 4 S CA 0.220 58.454 58.200 0.057 0.000 1.018 4 S CB 1.181 64.434 63.200 0.089 0.000 0.899 4 S HN 0.695 nan 8.310 nan 0.000 0.542 5 R N -0.190 120.342 120.500 0.054 0.000 2.115 5 R HA -0.078 4.275 4.340 0.021 0.000 0.230 5 R C 1.974 178.329 176.300 0.093 0.000 1.111 5 R CA 1.496 57.613 56.100 0.027 0.000 0.976 5 R CB -0.579 29.690 30.300 -0.052 0.000 0.870 5 R HN 0.836 nan 8.270 nan 0.000 0.445 6 Y N 1.531 121.826 120.300 -0.010 0.000 2.145 6 Y HA -0.198 4.362 4.550 0.017 0.000 0.286 6 Y C 2.201 178.164 175.900 0.105 0.000 1.145 6 Y CA 1.635 59.748 58.100 0.022 0.000 1.148 6 Y CB -0.548 37.898 38.460 -0.023 0.000 0.981 6 Y HN -0.126 nan 8.280 nan 0.000 0.507 7 T N 0.453 114.953 114.554 -0.090 0.000 2.684 7 T HA -0.215 4.147 4.350 0.021 0.000 0.267 7 T C 2.187 176.842 174.700 -0.076 0.000 1.036 7 T CA 2.650 64.660 62.100 -0.149 0.000 1.148 7 T CB -0.501 68.343 68.868 -0.039 0.000 0.863 7 T HN 0.488 nan 8.240 nan 0.000 0.436 8 K N 0.949 121.346 120.400 -0.005 0.000 2.063 8 K HA -0.087 4.245 4.320 0.021 0.000 0.208 8 K C 1.870 178.484 176.600 0.023 0.000 1.048 8 K CA 1.877 58.167 56.287 0.005 0.000 0.928 8 K CB -1.487 31.031 32.500 0.030 0.000 0.713 8 K HN 0.507 nan 8.250 nan 0.000 0.442 9 F N 1.138 121.062 119.950 -0.044 0.000 2.102 9 F HA -0.054 4.484 4.527 0.018 0.000 0.298 9 F C 2.069 177.878 175.800 0.015 0.000 1.105 9 F CA 1.592 59.624 58.000 0.054 0.000 1.239 9 F CB -0.086 38.952 39.000 0.062 0.000 0.991 9 F HN 0.104 nan 8.300 nan 0.000 0.474 10 L N -0.541 120.712 121.223 0.051 0.000 2.046 10 L HA -0.236 4.116 4.340 0.021 0.000 0.208 10 L C 2.349 179.197 176.870 -0.037 0.000 1.077 10 L CA 1.801 56.645 54.840 0.007 0.000 0.747 10 L CB -1.281 40.723 42.059 -0.091 0.000 0.896 10 L HN 0.149 nan 8.230 nan 0.000 0.432 11 T N -0.870 113.638 114.554 -0.078 0.000 2.720 11 T HA -0.243 4.120 4.350 0.021 0.000 0.268 11 T C 1.875 176.495 174.700 -0.133 0.000 1.037 11 T CA 1.434 63.487 62.100 -0.077 0.000 1.144 11 T CB -0.150 68.673 68.868 -0.075 0.000 0.864 11 T HN 0.417 nan 8.240 nan 0.000 0.444 12 Q N -0.756 118.858 119.800 -0.310 0.000 2.302 12 Q HA 0.044 4.396 4.340 0.021 0.000 0.202 12 Q C 1.263 176.670 176.000 -0.987 0.000 0.936 12 Q CA 0.726 56.141 55.803 -0.647 0.000 0.886 12 Q CB 0.325 28.553 28.738 -0.851 0.000 0.986 12 Q HN 0.613 nan 8.270 nan 0.000 0.487 13 H N -2.124 116.657 119.070 -0.482 0.000 3.398 13 H HA 0.189 4.757 4.556 0.020 0.000 0.260 13 H C -0.548 174.656 175.328 -0.207 0.000 1.189 13 H CA 0.009 55.679 56.048 -0.631 0.000 1.145 13 H CB 0.829 29.922 29.762 -1.114 0.000 1.599 13 H HN 0.143 nan 8.280 nan 0.000 0.615 14 H N 0.956 120.026 119.070 -0.001 0.000 2.589 14 H HA 0.303 4.869 4.556 0.015 0.000 0.335 14 H C -1.302 174.142 175.328 0.193 0.000 1.019 14 H CA -0.486 55.633 56.048 0.117 0.000 1.213 14 H CB 1.803 31.627 29.762 0.104 0.000 1.472 14 H HN 0.080 nan 8.280 nan 0.000 0.508 15 D N 3.898 124.253 120.400 -0.076 0.000 2.402 15 D HA 0.265 4.918 4.640 0.021 0.000 0.252 15 D C 0.543 176.791 176.300 -0.087 0.000 1.294 15 D CA -0.106 53.815 54.000 -0.132 0.000 0.948 15 D CB 1.378 42.199 40.800 0.036 0.000 1.202 15 D HN 0.662 nan 8.370 nan 0.000 0.561 16 A N 2.949 125.572 122.820 -0.329 0.000 1.877 16 A HA -0.028 4.305 4.320 0.021 0.000 0.216 16 A C 0.974 178.584 177.584 0.044 0.000 1.186 16 A CA 0.990 52.996 52.037 -0.052 0.000 0.620 16 A CB 0.185 19.183 19.000 -0.004 0.000 0.822 16 A HN 0.265 nan 8.150 nan 0.000 0.443 17 K N 0.989 121.371 120.400 -0.029 0.000 2.687 17 K HA 0.383 4.716 4.320 0.021 0.000 0.197 17 K C -3.093 173.434 176.600 -0.121 0.000 1.049 17 K CA -1.373 54.875 56.287 -0.065 0.000 1.030 17 K CB 1.112 33.590 32.500 -0.037 0.000 1.261 17 K HN 0.555 nan 8.250 nan 0.000 0.565 18 P HA 0.185 nan 4.420 nan 0.000 0.271 18 P C 0.758 177.908 177.300 -0.250 0.000 1.216 18 P CA -0.015 62.903 63.100 -0.305 0.000 0.771 18 P CB 1.052 32.245 31.700 -0.845 0.000 0.864 19 K N 1.868 122.210 120.400 -0.097 0.000 2.217 19 K HA 0.186 4.518 4.320 0.021 0.000 0.202 19 K C 1.208 177.746 176.600 -0.104 0.000 1.051 19 K CA 1.397 57.649 56.287 -0.057 0.000 0.952 19 K CB -0.512 32.006 32.500 0.030 0.000 0.736 19 K HN 0.817 nan 8.250 nan 0.000 0.453 20 G N -1.736 106.926 108.800 -0.229 0.000 2.619 20 G HA2 0.567 4.540 3.960 0.021 0.000 0.305 20 G HA3 0.567 4.540 3.960 0.021 0.000 0.305 20 G C -0.945 173.569 174.900 -0.643 0.000 1.330 20 G CA -0.457 44.485 45.100 -0.263 0.000 0.789 20 G HN 0.086 nan 8.290 nan 0.000 0.487 21 R N 0.188 120.468 120.500 -0.368 0.000 2.481 21 R HA 0.223 4.575 4.340 0.021 0.000 0.396 21 R C -1.056 175.212 176.300 -0.053 0.000 0.950 21 R CA -0.289 55.603 56.100 -0.346 0.000 1.095 21 R CB 0.661 30.795 30.300 -0.276 0.000 1.472 21 R HN 0.703 nan 8.270 nan 0.000 0.628 22 D N -2.017 118.411 120.400 0.046 0.000 2.689 22 D HA 0.168 4.820 4.640 0.021 0.000 0.255 22 D C 0.417 176.819 176.300 0.170 0.000 1.113 22 D CA -0.601 53.458 54.000 0.098 0.000 1.115 22 D CB 0.392 41.227 40.800 0.057 0.000 1.334 22 D HN -0.323 nan 8.370 nan 0.000 0.621 23 D N -0.791 119.688 120.400 0.132 0.000 2.104 23 D HA -0.145 4.508 4.640 0.021 0.000 0.194 23 D C 1.826 178.211 176.300 0.141 0.000 0.994 23 D CA 1.298 55.385 54.000 0.146 0.000 0.830 23 D CB -0.094 40.772 40.800 0.111 0.000 0.959 23 D HN 0.245 nan 8.370 nan 0.000 0.452 24 R N -0.108 120.460 120.500 0.112 0.000 2.096 24 R HA -0.157 4.196 4.340 0.021 0.000 0.235 24 R C 2.199 178.545 176.300 0.077 0.000 1.127 24 R CA 0.996 57.147 56.100 0.085 0.000 0.968 24 R CB -1.053 29.286 30.300 0.065 0.000 0.861 24 R HN 0.312 nan 8.270 nan 0.000 0.440 25 Y N -0.401 119.892 120.300 -0.012 0.000 2.128 25 Y HA -0.300 4.261 4.550 0.019 0.000 0.284 25 Y C 2.166 178.026 175.900 -0.068 0.000 1.154 25 Y CA 1.926 59.993 58.100 -0.056 0.000 1.149 25 Y CB -0.758 37.664 38.460 -0.062 0.000 0.976 25 Y HN 0.109 nan 8.280 nan 0.000 0.505 26 c N 0.912 119.496 118.600 -0.026 0.000 2.429 26 c HA -0.181 4.402 4.570 0.021 0.000 0.277 26 c C 2.578 176.559 174.090 -0.182 0.000 1.262 26 c CA 1.577 57.828 56.329 -0.131 0.000 1.733 26 c CB -1.077 41.488 42.510 0.091 0.000 2.010 26 c HN 0.652 nan 8.230 nan 0.000 0.483 27 E N 0.225 120.426 120.200 0.003 0.000 2.077 27 E HA -0.195 4.168 4.350 0.021 0.000 0.193 27 E C 2.693 179.263 176.600 -0.050 0.000 0.989 27 E CA 1.756 58.202 56.400 0.077 0.000 0.800 27 E CB -0.194 29.583 29.700 0.129 0.000 0.746 27 E HN 0.679 nan 8.360 nan 0.000 0.452 28 R N 0.844 121.271 120.500 -0.121 0.000 2.066 28 R HA -0.075 4.278 4.340 0.021 0.000 0.232 28 R C 2.057 178.206 176.300 -0.252 0.000 1.131 28 R CA 1.689 57.695 56.100 -0.157 0.000 0.955 28 R CB -1.088 29.122 30.300 -0.150 0.000 0.851 28 R HN 0.048 nan 8.270 nan 0.000 0.432 29 M N 0.303 119.630 119.600 -0.453 0.000 2.175 29 M HA 0.037 4.529 4.480 0.021 0.000 0.264 29 M C 2.297 178.428 176.300 -0.280 0.000 1.063 29 M CA 1.296 56.275 55.300 -0.535 0.000 1.119 29 M CB -0.610 31.310 32.600 -1.133 0.000 1.377 29 M HN 0.257 nan 8.290 nan 0.000 0.415 30 M N -0.202 119.258 119.600 -0.233 0.000 2.159 30 M HA -0.176 4.317 4.480 0.021 0.000 0.263 30 M C 2.095 178.338 176.300 -0.094 0.000 1.063 30 M CA 1.468 56.669 55.300 -0.166 0.000 1.110 30 M CB -1.253 31.106 32.600 -0.402 0.000 1.374 30 M HN 0.262 nan 8.290 nan 0.000 0.411 31 K N -0.062 120.290 120.400 -0.080 0.000 2.025 31 K HA -0.130 4.203 4.320 0.021 0.000 0.207 31 K C 2.351 178.912 176.600 -0.065 0.000 1.049 31 K CA 1.323 57.580 56.287 -0.050 0.000 0.933 31 K CB 0.154 32.633 32.500 -0.035 0.000 0.714 31 K HN 0.042 nan 8.250 nan 0.000 0.438 32 R N 0.334 120.777 120.500 -0.096 0.000 2.127 32 R HA 0.028 4.380 4.340 0.021 0.000 0.238 32 R C 1.978 178.233 176.300 -0.075 0.000 1.134 32 R CA 1.377 57.422 56.100 -0.092 0.000 0.975 32 R CB -0.675 29.547 30.300 -0.129 0.000 0.865 32 R HN 0.302 nan 8.270 nan 0.000 0.447 33 R N 0.010 120.468 120.500 -0.070 0.000 2.334 33 R HA 0.290 4.643 4.340 0.021 0.000 0.220 33 R C 0.397 176.667 176.300 -0.050 0.000 0.917 33 R CA 0.061 56.132 56.100 -0.047 0.000 1.073 33 R CB -0.172 30.124 30.300 -0.006 0.000 1.056 33 R HN 0.264 nan 8.270 nan 0.000 0.506 34 S N 0.666 116.337 115.700 -0.047 0.000 3.783 34 S HA -0.118 4.365 4.470 0.021 0.000 0.360 34 S C 0.350 174.924 174.600 -0.043 0.000 1.006 34 S CA 0.338 58.514 58.200 -0.039 0.000 1.115 34 S CB -1.439 61.741 63.200 -0.034 0.000 0.893 34 S HN 0.367 nan 8.310 nan 0.000 0.475 35 L N 0.767 121.961 121.223 -0.048 0.000 3.062 35 L HA 0.224 4.577 4.340 0.021 0.000 0.255 35 L C 1.414 178.273 176.870 -0.018 0.000 1.274 35 L CA 0.441 55.249 54.840 -0.053 0.000 1.047 35 L CB 0.112 42.112 42.059 -0.098 0.000 1.402 35 L HN 0.542 nan 8.230 nan 0.000 0.550 36 T N -5.628 108.921 114.554 -0.010 0.000 3.091 36 T HA 0.310 4.673 4.350 0.021 0.000 0.277 36 T C 0.706 175.397 174.700 -0.015 0.000 0.996 36 T CA 0.345 62.449 62.100 0.006 0.000 0.897 36 T CB 0.593 69.478 68.868 0.028 0.000 1.109 36 T HN 0.139 nan 8.240 nan 0.000 0.534 37 S N 2.672 118.361 115.700 -0.018 0.000 2.279 37 S HA 0.696 5.179 4.470 0.021 0.000 0.176 37 S C -1.947 172.644 174.600 -0.016 0.000 1.554 37 S CA -1.067 57.122 58.200 -0.017 0.000 1.242 37 S CB 0.178 63.371 63.200 -0.012 0.000 1.163 37 S HN 0.317 nan 8.310 nan 0.000 0.449 38 P HA 0.573 nan 4.420 nan 0.000 0.281 38 P C -0.495 176.772 177.300 -0.055 0.000 1.281 38 P CA -0.609 62.472 63.100 -0.033 0.000 0.811 38 P CB 0.454 32.139 31.700 -0.024 0.000 1.154 39 c N 0.856 119.385 118.600 -0.118 0.000 2.592 39 c HA 0.092 4.674 4.570 0.021 0.000 0.408 39 c C 1.142 175.151 174.090 -0.134 0.000 1.436 39 c CA -0.262 55.943 56.329 -0.207 0.000 1.595 39 c CB -1.864 40.244 42.510 -0.670 0.000 2.487 39 c HN 0.487 nan 8.230 nan 0.000 0.610 40 K N 2.415 122.817 120.400 0.003 0.000 2.350 40 K HA 0.303 4.636 4.320 0.021 0.000 0.279 40 K C 1.134 177.812 176.600 0.129 0.000 1.027 40 K CA 0.681 56.993 56.287 0.043 0.000 0.969 40 K CB 0.602 33.112 32.500 0.015 0.000 0.954 40 K HN 0.822 nan 8.250 nan 0.000 0.474 41 D N 3.247 123.717 120.400 0.118 0.000 2.097 41 D HA -0.059 4.593 4.640 0.021 0.000 0.197 41 D C 0.433 176.875 176.300 0.236 0.000 0.984 41 D CA 1.551 55.662 54.000 0.184 0.000 0.826 41 D CB 0.177 41.057 40.800 0.134 0.000 0.973 41 D HN 0.278 nan 8.370 nan 0.000 0.460 42 V N -0.123 119.893 119.914 0.170 0.000 2.808 42 V HA 0.597 4.730 4.120 0.021 0.000 0.308 42 V C -2.181 173.956 176.094 0.070 0.000 1.099 42 V CA -0.710 61.683 62.300 0.156 0.000 0.920 42 V CB 1.873 33.785 31.823 0.148 0.000 1.014 42 V HN 0.505 nan 8.190 nan 0.000 0.425 43 N N 2.731 121.429 118.700 -0.004 0.000 2.455 43 N HA 0.565 5.318 4.740 0.021 0.000 0.285 43 N C -1.234 174.096 175.510 -0.299 0.000 1.080 43 N CA -0.248 52.687 53.050 -0.193 0.000 0.932 43 N CB 2.418 40.684 38.487 -0.368 0.000 1.610 43 N HN 0.662 nan 8.380 nan 0.000 0.493 44 T N 3.046 117.369 114.554 -0.384 0.000 2.795 44 T HA 0.462 4.824 4.350 0.021 0.000 0.282 44 T C -0.760 173.566 174.700 -0.623 0.000 0.980 44 T CA -0.065 61.770 62.100 -0.441 0.000 1.012 44 T CB 0.146 68.644 68.868 -0.615 0.000 0.936 44 T HN 0.236 nan 8.240 nan 0.000 0.457 45 F N 2.579 122.421 119.950 -0.179 0.000 2.420 45 F HA 0.523 5.063 4.527 0.021 0.000 0.342 45 F C 0.481 176.058 175.800 -0.372 0.000 1.113 45 F CA -1.106 56.775 58.000 -0.199 0.000 1.059 45 F CB 0.695 39.686 39.000 -0.014 0.000 1.128 45 F HN 0.330 nan 8.300 nan 0.000 0.475 46 I N 4.283 124.793 120.570 -0.100 0.000 2.353 46 I HA 0.264 4.446 4.170 0.021 0.000 0.293 46 I C 0.072 176.197 176.117 0.014 0.000 0.992 46 I CA -0.653 60.602 61.300 -0.076 0.000 1.268 46 I CB 0.819 38.863 38.000 0.072 0.000 1.387 46 I HN 0.518 nan 8.210 nan 0.000 0.478 47 H N 3.571 122.842 119.070 0.335 0.000 2.585 47 H HA 0.699 5.266 4.556 0.019 0.000 0.338 47 H C 0.579 176.121 175.328 0.356 0.000 1.295 47 H CA -0.149 56.066 56.048 0.279 0.000 1.356 47 H CB 1.152 31.014 29.762 0.167 0.000 1.736 47 H HN 0.816 nan 8.280 nan 0.000 0.629 48 G N 0.583 109.631 108.800 0.414 0.000 2.725 48 G HA2 -0.247 3.725 3.960 0.021 0.000 0.220 48 G HA3 -0.247 3.725 3.960 0.021 0.000 0.220 48 G C -0.282 174.866 174.900 0.413 0.000 1.357 48 G CA -0.235 45.069 45.100 0.341 0.000 0.866 48 G HN 0.994 nan 8.290 nan 0.000 0.548 49 N N -0.004 118.877 118.700 0.302 0.000 2.483 49 N HA 0.394 5.147 4.740 0.021 0.000 0.269 49 N C 1.148 176.770 175.510 0.187 0.000 1.209 49 N CA 0.276 53.489 53.050 0.271 0.000 0.969 49 N CB 0.873 39.463 38.487 0.173 0.000 1.173 49 N HN 0.786 nan 8.380 nan 0.000 0.475 50 K N 0.007 120.454 120.400 0.078 0.000 2.097 50 K HA -0.154 4.178 4.320 0.021 0.000 0.206 50 K C 1.704 178.332 176.600 0.048 0.000 1.049 50 K CA 1.393 57.638 56.287 -0.071 0.000 0.933 50 K CB -0.262 32.241 32.500 0.004 0.000 0.717 50 K HN 0.656 nan 8.250 nan 0.000 0.442 51 S N 1.375 117.125 115.700 0.084 0.000 2.383 51 S HA -0.152 4.331 4.470 0.021 0.000 0.229 51 S C 1.655 176.314 174.600 0.099 0.000 1.030 51 S CA 1.440 59.687 58.200 0.077 0.000 1.002 51 S CB -0.198 63.043 63.200 0.069 0.000 0.829 51 S HN 0.254 nan 8.310 nan 0.000 0.467 52 N N 1.270 120.062 118.700 0.153 0.000 2.244 52 N HA 0.067 4.820 4.740 0.021 0.000 0.183 52 N C 1.659 177.363 175.510 0.324 0.000 1.016 52 N CA 1.233 54.422 53.050 0.232 0.000 0.866 52 N CB -0.442 38.194 38.487 0.247 0.000 0.980 52 N HN 0.516 nan 8.380 nan 0.000 0.430 53 I N 1.047 121.753 120.570 0.226 0.000 2.233 53 I HA -0.190 3.992 4.170 0.021 0.000 0.243 53 I C 1.933 178.048 176.117 -0.003 0.000 1.093 53 I CA 0.977 62.311 61.300 0.057 0.000 1.380 53 I CB -0.123 37.890 38.000 0.022 0.000 1.067 53 I HN 0.014 nan 8.210 nan 0.000 0.413 54 K N 1.144 121.548 120.400 0.007 0.000 2.152 54 K HA -0.143 4.189 4.320 0.021 0.000 0.206 54 K C 2.138 178.712 176.600 -0.043 0.000 1.048 54 K CA 1.467 57.722 56.287 -0.053 0.000 0.933 54 K CB -0.286 32.183 32.500 -0.052 0.000 0.721 54 K HN 0.322 nan 8.250 nan 0.000 0.447 55 A N 1.160 123.989 122.820 0.015 0.000 2.121 55 A HA -0.091 4.242 4.320 0.021 0.000 0.218 55 A C 1.948 179.543 177.584 0.018 0.000 1.154 55 A CA 0.934 52.984 52.037 0.021 0.000 0.679 55 A CB -0.603 18.430 19.000 0.055 0.000 0.795 55 A HN 0.198 nan 8.150 nan 0.000 0.458 56 I N -0.689 119.890 120.570 0.015 0.000 2.335 56 I HA -0.319 3.864 4.170 0.021 0.000 0.251 56 I C 1.944 178.027 176.117 -0.057 0.000 1.129 56 I CA 0.928 62.219 61.300 -0.015 0.000 1.402 56 I CB -0.420 37.537 38.000 -0.071 0.000 1.069 56 I HN 0.350 nan 8.210 nan 0.000 0.424 57 c N 0.835 119.385 118.600 -0.084 0.000 2.472 57 c HA 0.124 4.706 4.570 0.021 0.000 0.278 57 c C 1.841 175.891 174.090 -0.067 0.000 1.447 57 c CA 0.413 56.685 56.329 -0.096 0.000 1.773 57 c CB -1.857 40.574 42.510 -0.131 0.000 1.793 57 c HN 0.648 nan 8.230 nan 0.000 0.544 58 G N -0.615 108.157 108.800 -0.046 0.000 3.414 58 G HA2 0.472 4.445 3.960 0.021 0.000 0.189 58 G HA3 0.472 4.445 3.960 0.021 0.000 0.189 58 G C 1.170 176.060 174.900 -0.017 0.000 1.329 58 G CA 0.557 45.638 45.100 -0.032 0.000 0.851 58 G HN 0.232 nan 8.290 nan 0.000 0.671 59 A N -0.252 122.564 122.820 -0.007 0.000 2.168 59 A HA 0.104 4.436 4.320 0.021 0.000 0.215 59 A C 1.556 179.148 177.584 0.013 0.000 1.152 59 A CA 1.106 53.144 52.037 0.001 0.000 0.716 59 A CB -0.277 18.724 19.000 0.002 0.000 0.794 59 A HN 0.323 nan 8.150 nan 0.000 0.465 60 N N -0.062 118.650 118.700 0.021 0.000 2.251 60 N HA 0.254 5.007 4.740 0.021 0.000 0.217 60 N C 0.330 175.869 175.510 0.049 0.000 1.124 60 N CA 0.760 53.836 53.050 0.044 0.000 0.843 60 N CB 0.778 39.306 38.487 0.068 0.000 1.024 60 N HN 0.413 nan 8.380 nan 0.000 0.501 61 G N -1.367 107.444 108.800 0.018 0.000 2.642 61 G HA2 0.645 4.618 3.960 0.021 0.000 0.293 61 G HA3 0.645 4.618 3.960 0.021 0.000 0.293 61 G C -1.091 173.805 174.900 -0.007 0.000 1.341 61 G CA -0.290 44.810 45.100 -0.001 0.000 0.916 61 G HN 0.004 nan 8.290 nan 0.000 0.474 62 S N 0.414 116.107 115.700 -0.012 0.000 2.548 62 S HA 0.663 5.145 4.470 0.021 0.000 0.286 62 S C -2.861 171.739 174.600 0.001 0.000 1.098 62 S CA -0.906 57.292 58.200 -0.003 0.000 0.930 62 S CB 2.423 65.627 63.200 0.008 0.000 1.070 62 S HN 0.399 nan 8.310 nan 0.000 0.480 63 P HA 0.138 nan 4.420 nan 0.000 0.265 63 P C -1.432 175.899 177.300 0.053 0.000 1.193 63 P CA 0.218 63.323 63.100 0.008 0.000 0.765 63 P CB 0.059 31.751 31.700 -0.013 0.000 0.823 64 Y N 4.508 124.749 120.300 -0.099 0.000 2.329 64 Y HA 0.403 4.966 4.550 0.022 0.000 0.328 64 Y C 0.689 176.535 175.900 -0.091 0.000 0.992 64 Y CA -0.527 57.507 58.100 -0.110 0.000 1.151 64 Y CB 1.037 39.391 38.460 -0.177 0.000 1.150 64 Y HN 0.449 nan 8.280 nan 0.000 0.450 65 R N 2.176 122.387 120.500 -0.483 0.000 3.748 65 R HA -0.312 4.041 4.340 0.021 0.000 0.513 65 R C 0.643 176.851 176.300 -0.152 0.000 0.241 65 R CA 1.569 57.468 56.100 -0.336 0.000 1.601 65 R CB -0.580 29.488 30.300 -0.387 0.000 0.984 65 R HN 0.785 nan 8.270 nan 0.000 0.573 66 E N 0.071 120.205 120.200 -0.109 0.000 2.112 66 E HA -0.091 4.271 4.350 0.021 0.000 0.190 66 E C 1.226 177.797 176.600 -0.048 0.000 0.979 66 E CA 1.769 58.128 56.400 -0.069 0.000 0.814 66 E CB -0.020 29.646 29.700 -0.056 0.000 0.762 66 E HN 0.619 nan 8.360 nan 0.000 0.460 67 N N -1.300 117.378 118.700 -0.038 0.000 2.217 67 N HA 0.228 4.980 4.740 0.021 0.000 0.239 67 N C -0.121 175.378 175.510 -0.019 0.000 1.330 67 N CA -0.256 52.778 53.050 -0.025 0.000 0.838 67 N CB -0.283 38.192 38.487 -0.021 0.000 1.287 67 N HN -0.052 nan 8.380 nan 0.000 0.498 68 L N -0.501 120.719 121.223 -0.004 0.000 2.299 68 L HA 0.684 5.036 4.340 0.021 0.000 0.268 68 L C 0.090 176.959 176.870 -0.003 0.000 1.012 68 L CA -1.303 53.536 54.840 -0.002 0.000 0.816 68 L CB 1.614 43.706 42.059 0.055 0.000 1.355 68 L HN 0.084 nan 8.230 nan 0.000 0.457 69 R N 0.879 121.335 120.500 -0.073 0.000 2.604 69 R HA 0.546 4.898 4.340 0.021 0.000 0.281 69 R C -1.298 174.878 176.300 -0.207 0.000 1.020 69 R CA -0.615 55.429 56.100 -0.093 0.000 0.899 69 R CB 2.095 32.330 30.300 -0.107 0.000 1.205 69 R HN 0.567 nan 8.270 nan 0.000 0.450 70 M N 2.888 122.371 119.600 -0.194 0.000 2.336 70 M HA 0.424 4.916 4.480 0.021 0.000 0.342 70 M C -0.643 175.580 176.300 -0.127 0.000 1.128 70 M CA -0.054 55.060 55.300 -0.309 0.000 1.016 70 M CB 1.838 34.208 32.600 -0.383 0.000 1.665 70 M HN 0.578 nan 8.290 nan 0.000 0.445 71 S N 3.729 119.388 115.700 -0.069 0.000 2.562 71 S HA 0.240 4.722 4.470 0.021 0.000 0.281 71 S C 0.458 175.183 174.600 0.208 0.000 1.333 71 S CA -0.343 57.919 58.200 0.104 0.000 1.052 71 S CB 0.674 64.011 63.200 0.228 0.000 0.884 71 S HN 0.918 nan 8.310 nan 0.000 0.506 72 K N 1.076 121.574 120.400 0.163 0.000 2.296 72 K HA 0.034 4.367 4.320 0.021 0.000 0.200 72 K C 0.810 177.524 176.600 0.191 0.000 1.048 72 K CA 0.825 57.212 56.287 0.166 0.000 0.966 72 K CB 0.002 32.555 32.500 0.088 0.000 0.754 72 K HN 0.820 nan 8.250 nan 0.000 0.466 73 S N 0.314 116.046 115.700 0.052 0.000 2.638 73 S HA 0.528 5.011 4.470 0.021 0.000 0.302 73 S C -2.966 171.325 174.600 -0.515 0.000 1.096 73 S CA -1.948 56.131 58.200 -0.201 0.000 0.953 73 S CB 2.261 65.349 63.200 -0.187 0.000 1.107 73 S HN -0.257 nan 8.310 nan 0.000 0.503 74 P HA 0.543 nan 4.420 nan 0.000 0.276 74 P C -1.294 175.531 177.300 -0.793 0.000 1.252 74 P CA -0.395 62.118 63.100 -0.978 0.000 0.802 74 P CB 0.198 30.945 31.700 -1.589 0.000 1.035 75 F N -0.758 118.909 119.950 -0.473 0.000 2.577 75 F HA 0.300 4.838 4.527 0.018 0.000 0.318 75 F C 0.572 176.456 175.800 0.141 0.000 1.065 75 F CA -0.775 57.195 58.000 -0.050 0.000 0.929 75 F CB 1.400 40.437 39.000 0.063 0.000 1.237 75 F HN 0.080 nan 8.300 nan 0.000 0.468 76 Q N 2.656 122.778 119.800 0.537 0.000 2.297 76 Q HA 0.423 4.776 4.340 0.021 0.000 0.267 76 Q C -0.451 175.770 176.000 0.369 0.000 1.006 76 Q CA -0.125 55.973 55.803 0.492 0.000 0.896 76 Q CB 1.331 30.327 28.738 0.431 0.000 1.186 76 Q HN 0.567 nan 8.270 nan 0.000 0.392 77 V N -0.166 119.911 119.914 0.272 0.000 2.962 77 V HA 0.790 4.923 4.120 0.021 0.000 0.313 77 V C -0.436 175.752 176.094 0.157 0.000 1.099 77 V CA -0.801 61.557 62.300 0.096 0.000 0.971 77 V CB 2.458 34.383 31.823 0.169 0.000 1.028 77 V HN 0.624 nan 8.190 nan 0.000 0.430 78 T N 1.856 116.501 114.554 0.151 0.000 2.890 78 T HA 0.523 4.886 4.350 0.021 0.000 0.295 78 T C -0.217 174.626 174.700 0.238 0.000 0.993 78 T CA -0.270 61.988 62.100 0.263 0.000 0.979 78 T CB 1.319 70.444 68.868 0.429 0.000 0.967 78 T HN 0.931 nan 8.240 nan 0.000 0.441 79 T N 2.774 117.436 114.554 0.180 0.000 2.806 79 T HA 0.370 4.733 4.350 0.021 0.000 0.290 79 T C 0.018 174.829 174.700 0.185 0.000 0.966 79 T CA -0.382 61.819 62.100 0.170 0.000 1.060 79 T CB 0.169 69.159 68.868 0.204 0.000 0.927 79 T HN 0.673 nan 8.240 nan 0.000 0.485 80 c N 3.733 122.425 118.600 0.153 0.000 2.281 80 c HA 0.833 5.416 4.570 0.021 0.000 0.325 80 c C 0.669 174.932 174.090 0.287 0.000 1.282 80 c CA -1.114 55.325 56.329 0.184 0.000 1.640 80 c CB -0.493 42.013 42.510 -0.007 0.000 2.288 80 c HN 1.018 nan 8.230 nan 0.000 0.507 81 K N 2.036 122.664 120.400 0.380 0.000 2.358 81 K HA 0.438 4.771 4.320 0.021 0.000 0.260 81 K C -0.414 176.379 176.600 0.322 0.000 0.956 81 K CA -0.489 55.995 56.287 0.328 0.000 0.834 81 K CB 0.690 33.304 32.500 0.189 0.000 1.102 81 K HN 0.960 nan 8.250 nan 0.000 0.431 82 H N 1.921 121.043 119.070 0.086 0.000 2.848 82 H HA 0.246 4.815 4.556 0.021 0.000 0.341 82 H C 0.014 175.239 175.328 -0.172 0.000 1.060 82 H CA 1.122 56.972 56.048 -0.329 0.000 1.444 82 H CB 0.817 30.419 29.762 -0.267 0.000 1.446 82 H HN 0.832 nan 8.280 nan 0.000 0.583 83 T N 0.971 115.198 114.554 -0.546 0.000 2.924 83 T HA 0.497 4.859 4.350 0.021 0.000 0.291 83 T C 0.939 175.292 174.700 -0.578 0.000 1.045 83 T CA -0.155 61.681 62.100 -0.441 0.000 1.015 83 T CB 1.875 70.629 68.868 -0.190 0.000 1.103 83 T HN 0.770 nan 8.240 nan 0.000 0.496 84 G N 0.385 108.965 108.800 -0.365 0.000 2.284 84 G HA2 0.089 4.062 3.960 0.021 0.000 0.230 84 G HA3 0.089 4.062 3.960 0.021 0.000 0.230 84 G C 1.331 176.091 174.900 -0.234 0.000 1.021 84 G CA 0.702 45.653 45.100 -0.248 0.000 0.619 84 G HN 2.442 nan 8.290 nan 0.000 0.510 85 G N -0.778 107.776 108.800 -0.410 0.000 2.184 85 G HA2 0.196 4.168 3.960 0.021 0.000 0.264 85 G HA3 0.196 4.168 3.960 0.021 0.000 0.264 85 G C 0.871 175.796 174.900 0.042 0.000 0.975 85 G CA 1.618 46.620 45.100 -0.163 0.000 0.642 85 G HN 2.474 nan 8.290 nan 0.000 0.536 86 S N 0.929 116.682 115.700 0.088 0.000 2.505 86 S HA 0.650 5.133 4.470 0.021 0.000 0.276 86 S C -0.474 174.236 174.600 0.184 0.000 1.274 86 S CA -0.498 57.772 58.200 0.117 0.000 1.053 86 S CB 0.582 63.824 63.200 0.070 0.000 0.919 86 S HN 0.063 nan 8.310 nan 0.000 0.490 87 P HA -0.002 nan 4.420 nan 0.000 0.226 87 P C 0.169 177.460 177.300 -0.016 0.000 1.153 87 P CA 0.282 63.394 63.100 0.021 0.000 0.777 87 P CB 0.278 31.989 31.700 0.019 0.000 0.794 88 R N 0.678 121.183 120.500 0.008 0.000 2.349 88 R HA 0.422 4.774 4.340 0.021 0.000 0.299 88 R C -2.222 174.077 176.300 -0.001 0.000 1.027 88 R CA -1.744 54.355 56.100 -0.001 0.000 0.958 88 R CB -0.693 29.612 30.300 0.008 0.000 1.047 88 R HN 0.196 nan 8.270 nan 0.000 0.468 89 P HA 0.269 nan 4.420 nan 0.000 0.274 89 P C -2.344 174.962 177.300 0.011 0.000 1.246 89 P CA -1.277 61.823 63.100 0.001 0.000 0.795 89 P CB -0.459 31.242 31.700 0.001 0.000 1.006 90 P HA 0.138 nan 4.420 nan 0.000 0.268 90 P C -0.716 176.602 177.300 0.031 0.000 1.205 90 P CA 0.013 63.129 63.100 0.025 0.000 0.771 90 P CB 0.143 31.859 31.700 0.026 0.000 0.858 91 c N 2.338 120.962 118.600 0.039 0.000 2.255 91 c HA 0.346 4.929 4.570 0.021 0.000 0.326 91 c C 0.469 174.566 174.090 0.010 0.000 1.258 91 c CA -0.475 55.849 56.329 -0.008 0.000 1.676 91 c CB 0.134 42.642 42.510 -0.004 0.000 2.314 91 c HN 0.485 nan 8.230 nan 0.000 0.509 92 Q N 1.601 121.377 119.800 -0.040 0.000 2.235 92 Q HA 0.547 4.899 4.340 0.021 0.000 0.250 92 Q C -1.280 174.572 176.000 -0.246 0.000 0.909 92 Q CA -0.313 55.465 55.803 -0.042 0.000 0.910 92 Q CB 1.952 30.673 28.738 -0.027 0.000 1.223 92 Q HN 0.758 nan 8.270 nan 0.000 0.432 93 Y N -0.316 120.051 120.300 0.112 0.000 2.524 93 Y HA 0.551 5.115 4.550 0.023 0.000 0.347 93 Y C 0.244 176.195 175.900 0.085 0.000 1.005 93 Y CA -1.031 57.138 58.100 0.114 0.000 1.025 93 Y CB 2.197 40.723 38.460 0.110 0.000 1.275 93 Y HN 0.455 nan 8.280 nan 0.000 0.460 94 R N 1.555 122.195 120.500 0.233 0.000 2.445 94 R HA 0.814 5.166 4.340 0.021 0.000 0.308 94 R C -0.820 175.596 176.300 0.193 0.000 0.961 94 R CA -0.944 55.256 56.100 0.166 0.000 0.862 94 R CB 1.667 32.027 30.300 0.101 0.000 1.144 94 R HN 0.736 nan 8.270 nan 0.000 0.447 95 A N 1.618 124.538 122.820 0.167 0.000 2.304 95 A HA 0.526 4.859 4.320 0.021 0.000 0.301 95 A C -0.487 177.171 177.584 0.122 0.000 1.132 95 A CA -0.417 51.722 52.037 0.170 0.000 0.819 95 A CB 1.050 20.157 19.000 0.178 0.000 1.094 95 A HN 0.609 nan 8.150 nan 0.000 0.492 96 S N 0.731 116.501 115.700 0.116 0.000 2.774 96 S HA 0.596 5.078 4.470 0.021 0.000 0.297 96 S C -0.230 174.406 174.600 0.059 0.000 1.143 96 S CA -0.200 58.042 58.200 0.069 0.000 1.090 96 S CB 1.234 64.464 63.200 0.049 0.000 1.019 96 S HN 1.226 nan 8.310 nan 0.000 0.482 97 A N 2.405 125.257 122.820 0.053 0.000 2.303 97 A HA 0.993 5.326 4.320 0.021 0.000 0.317 97 A C 0.503 178.110 177.584 0.039 0.000 1.149 97 A CA -0.386 51.689 52.037 0.064 0.000 0.822 97 A CB 0.959 19.992 19.000 0.055 0.000 1.131 97 A HN 1.009 nan 8.150 nan 0.000 0.493 98 G N -0.841 107.996 108.800 0.062 0.000 2.548 98 G HA2 0.495 4.467 3.960 0.021 0.000 0.301 98 G HA3 0.495 4.467 3.960 0.021 0.000 0.301 98 G C -1.920 173.096 174.900 0.194 0.000 1.349 98 G CA -0.468 44.679 45.100 0.077 0.000 0.792 98 G HN 0.947 nan 8.290 nan 0.000 0.481 99 F N 1.584 121.543 119.950 0.015 0.000 2.430 99 F HA 0.752 5.290 4.527 0.019 0.000 0.362 99 F C 0.150 175.979 175.800 0.049 0.000 1.103 99 F CA -0.950 57.075 58.000 0.043 0.000 1.045 99 F CB 0.767 39.780 39.000 0.022 0.000 1.276 99 F HN 0.359 nan 8.300 nan 0.000 0.444 100 R N 3.717 124.132 120.500 -0.143 0.000 2.771 100 R HA 0.342 4.695 4.340 0.021 0.000 0.274 100 R C -0.782 175.539 176.300 0.036 0.000 0.987 100 R CA -1.111 54.981 56.100 -0.013 0.000 0.908 100 R CB 2.029 32.335 30.300 0.010 0.000 1.213 100 R HN 0.554 nan 8.270 nan 0.000 0.468 101 H N 0.906 120.069 119.070 0.156 0.000 2.790 101 H HA 0.194 4.764 4.556 0.022 0.000 0.358 101 H C 0.199 175.685 175.328 0.262 0.000 1.103 101 H CA 0.131 56.286 56.048 0.178 0.000 1.426 101 H CB 1.368 31.191 29.762 0.103 0.000 1.424 101 H HN 0.288 nan 8.280 nan 0.000 0.599 102 V N 0.172 120.171 119.914 0.141 0.000 2.864 102 V HA 0.548 4.681 4.120 0.021 0.000 0.314 102 V C -0.237 175.551 176.094 -0.509 0.000 1.073 102 V CA -0.893 61.330 62.300 -0.127 0.000 0.956 102 V CB 1.943 33.715 31.823 -0.085 0.000 1.023 102 V HN 0.389 nan 8.190 nan 0.000 0.435 103 V N 5.162 124.576 119.914 -0.833 0.000 2.448 103 V HA 0.635 4.768 4.120 0.021 0.000 0.295 103 V C -0.005 175.640 176.094 -0.748 0.000 1.025 103 V CA -0.218 61.578 62.300 -0.840 0.000 0.859 103 V CB 1.220 32.395 31.823 -1.081 0.000 0.988 103 V HN 1.014 nan 8.190 nan 0.000 0.431 104 I N 1.969 122.249 120.570 -0.483 0.000 3.239 104 I HA 1.046 5.228 4.170 0.021 0.000 0.314 104 I C -0.255 175.742 176.117 -0.201 0.000 1.126 104 I CA -1.109 59.990 61.300 -0.334 0.000 0.973 104 I CB 2.397 40.233 38.000 -0.273 0.000 1.252 104 I HN 0.554 nan 8.210 nan 0.000 0.463 105 A N 1.734 124.488 122.820 -0.110 0.000 2.324 105 A HA 0.772 5.105 4.320 0.021 0.000 0.330 105 A C -0.849 176.664 177.584 -0.119 0.000 1.165 105 A CA -0.451 51.548 52.037 -0.064 0.000 0.813 105 A CB 1.035 20.066 19.000 0.052 0.000 1.197 105 A HN 0.832 nan 8.150 nan 0.000 0.484 106 c N 0.747 119.279 118.600 -0.113 0.000 2.493 106 c HA 0.952 5.534 4.570 0.021 0.000 0.326 106 c C 0.448 174.480 174.090 -0.097 0.000 1.200 106 c CA 0.152 56.396 56.329 -0.143 0.000 1.739 106 c CB 1.107 43.532 42.510 -0.141 0.000 2.300 106 c HN 1.096 nan 8.230 nan 0.000 0.500 107 E N 0.835 120.970 120.200 -0.108 0.000 2.290 107 E HA 0.550 4.913 4.350 0.021 0.000 0.274 107 E C -0.024 176.518 176.600 -0.097 0.000 0.889 107 E CA -0.449 55.906 56.400 -0.076 0.000 0.760 107 E CB 1.060 30.730 29.700 -0.050 0.000 1.206 107 E HN 0.843 nan 8.360 nan 0.000 0.419 108 N N 0.529 119.180 118.700 -0.081 0.000 2.721 108 N HA -0.185 4.567 4.740 0.021 0.000 0.249 108 N C 1.099 176.535 175.510 -0.124 0.000 1.072 108 N CA 2.740 55.737 53.050 -0.089 0.000 0.710 108 N CB -1.444 36.995 38.487 -0.079 0.000 0.993 108 N HN 2.143 nan 8.380 nan 0.000 0.547 109 G N -2.199 106.525 108.800 -0.127 0.000 2.159 109 G HA2 -0.279 3.694 3.960 0.021 0.000 0.256 109 G HA3 -0.279 3.694 3.960 0.021 0.000 0.256 109 G C -0.108 174.664 174.900 -0.214 0.000 0.977 109 G CA 0.579 45.591 45.100 -0.146 0.000 0.652 109 G HN 0.502 nan 8.290 nan 0.000 0.531 110 L N 1.066 122.137 121.223 -0.254 0.000 2.381 110 L HA 0.537 4.889 4.340 0.021 0.000 0.268 110 L C -2.134 174.551 176.870 -0.309 0.000 0.997 110 L CA -2.656 51.957 54.840 -0.379 0.000 0.818 110 L CB 2.582 44.318 42.059 -0.538 0.000 1.310 110 L HN -0.157 nan 8.230 nan 0.000 0.416 111 P HA 0.028 nan 4.420 nan 0.000 0.271 111 P C 0.186 177.146 177.300 -0.566 0.000 1.220 111 P CA -0.017 62.700 63.100 -0.639 0.000 0.768 111 P CB 1.362 32.350 31.700 -1.186 0.000 0.848 112 V N -0.591 119.068 119.914 -0.424 0.000 3.426 112 V HA 0.397 4.530 4.120 0.021 0.000 0.279 112 V C 0.073 175.946 176.094 -0.367 0.000 1.544 112 V CA 0.409 62.536 62.300 -0.287 0.000 1.017 112 V CB -0.431 31.220 31.823 -0.287 0.000 0.821 112 V HN 0.495 nan 8.190 nan 0.000 0.432 113 H N -0.263 118.899 119.070 0.152 0.000 3.046 113 H HA 0.548 5.118 4.556 0.022 0.000 0.363 113 H C -2.044 173.413 175.328 0.214 0.000 1.203 113 H CA -0.737 55.451 56.048 0.234 0.000 1.169 113 H CB 2.335 32.151 29.762 0.089 0.000 1.851 113 H HN 0.250 nan 8.280 nan 0.000 0.546 114 F N 1.815 121.832 119.950 0.111 0.000 2.436 114 F HA 0.177 4.716 4.527 0.020 0.000 0.340 114 F C 0.124 175.841 175.800 -0.139 0.000 1.113 114 F CA -0.685 57.219 58.000 -0.159 0.000 1.022 114 F CB 1.044 39.571 39.000 -0.788 0.000 1.128 114 F HN 0.374 nan 8.300 nan 0.000 0.466 115 D N 5.310 125.361 120.400 -0.582 0.000 2.453 115 D HA 0.070 4.722 4.640 0.021 0.000 0.223 115 D C 0.841 176.980 176.300 -0.268 0.000 1.183 115 D CA 0.166 53.972 54.000 -0.323 0.000 0.933 115 D CB 0.579 41.175 40.800 -0.340 0.000 1.038 115 D HN 0.541 nan 8.370 nan 0.000 0.513 116 E N 1.436 121.664 120.200 0.046 0.000 2.204 116 E HA -0.099 4.264 4.350 0.021 0.000 0.194 116 E C 1.426 178.051 176.600 0.043 0.000 0.989 116 E CA 0.513 56.986 56.400 0.122 0.000 0.824 116 E CB 0.063 29.870 29.700 0.179 0.000 0.756 116 E HN 0.372 nan 8.360 nan 0.000 0.477 117 S N 0.758 116.476 115.700 0.030 0.000 2.481 117 S HA -0.069 4.414 4.470 0.021 0.000 0.231 117 S C 1.434 176.076 174.600 0.070 0.000 0.996 117 S CA 0.153 58.389 58.200 0.059 0.000 0.942 117 S CB -0.278 62.957 63.200 0.058 0.000 0.768 117 S HN 0.257 nan 8.310 nan 0.000 0.520 118 F N 1.639 121.492 119.950 -0.162 0.000 2.216 118 F HA -0.045 4.495 4.527 0.021 0.000 0.300 118 F C 1.234 177.061 175.800 0.045 0.000 1.085 118 F CA 1.043 58.949 58.000 -0.157 0.000 1.326 118 F CB -0.245 38.520 39.000 -0.391 0.000 1.027 118 F HN 0.154 nan 8.300 nan 0.000 0.497 119 F N 0.190 120.129 119.950 -0.017 0.000 2.710 119 F HA 0.381 4.920 4.527 0.020 0.000 0.298 119 F C 1.356 177.118 175.800 -0.064 0.000 1.137 119 F CA 0.287 58.242 58.000 -0.076 0.000 1.444 119 F CB -1.052 37.996 39.000 0.079 0.000 1.111 119 F HN 0.082 nan 8.300 nan 0.000 0.580 120 S N 0.000 115.780 115.700 0.133 0.000 2.498 120 S HA 0.000 4.483 4.470 0.021 0.000 0.327 120 S CA 0.000 nan 58.200 nan 0.000 1.107 120 S CB 0.000 nan 63.200 nan 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517