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 2uu9_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 0.000 176.445 176.600 -0.259 0.000 0.988 11 K CA 0.000 56.007 56.287 -0.467 0.000 0.838 11 K CB 0.000 32.361 32.500 -0.231 0.000 1.064 12 R N 1.077 121.480 120.500 -0.162 0.000 1.932 12 R HA 0.036 4.376 4.340 -0.000 0.000 0.090 12 R C -0.990 175.346 176.300 0.059 0.000 0.795 12 R CA 0.420 56.530 56.100 0.016 0.000 2.486 12 R CB 0.151 30.537 30.300 0.143 0.000 1.216 12 R HN 0.856 nan 8.270 nan 0.000 0.503 13 Q N 0.267 120.108 119.800 0.069 0.000 3.158 13 Q HA -0.132 4.208 4.340 -0.000 0.000 0.037 13 Q C 0.320 176.386 176.000 0.109 0.000 1.668 13 Q CA 1.212 57.068 55.803 0.088 0.000 0.277 13 Q CB -1.099 27.660 28.738 0.035 0.000 0.584 13 Q HN 0.201 nan 8.270 nan 0.000 0.322 14 V N 0.373 120.358 119.914 0.119 0.000 3.261 14 V HA 0.334 4.454 4.120 -0.000 0.000 0.212 14 V C 0.843 176.975 176.094 0.063 0.000 1.381 14 V CA 0.982 63.335 62.300 0.087 0.000 1.322 14 V CB -0.046 31.831 31.823 0.091 0.000 1.188 14 V HN 1.425 nan 8.190 nan 0.000 0.520 15 A N 1.723 124.583 122.820 0.066 0.000 2.822 15 A HA -0.064 4.256 4.320 -0.000 0.000 0.287 15 A C 0.432 178.037 177.584 0.034 0.000 1.479 15 A CA 1.089 53.154 52.037 0.047 0.000 0.779 15 A CB -1.943 17.081 19.000 0.040 0.000 1.022 15 A HN 2.058 nan 8.150 nan 0.000 0.532 16 S N -3.513 112.207 115.700 0.033 0.000 2.740 16 S HA 0.646 5.115 4.470 -0.000 0.000 0.320 16 S C -0.006 174.610 174.600 0.027 0.000 0.781 16 S CA 0.234 58.449 58.200 0.025 0.000 0.746 16 S CB 0.242 63.455 63.200 0.022 0.000 0.982 16 S HN 2.704 nan 8.310 nan 0.000 0.525 17 G N 2.009 110.822 108.800 0.023 0.000 2.500 17 G HA2 0.683 4.643 3.960 -0.000 0.000 0.299 17 G HA3 0.683 4.643 3.960 -0.000 0.000 0.299 17 G C -1.846 173.071 174.900 0.029 0.000 1.242 17 G CA -0.983 44.136 45.100 0.032 0.000 0.859 17 G HN 0.749 nan 8.290 nan 0.000 0.481 18 R N -0.486 120.053 120.500 0.064 0.000 2.532 18 R HA 0.727 5.067 4.340 -0.000 0.000 0.295 18 R C -0.264 176.093 176.300 0.095 0.000 0.968 18 R CA 0.044 56.173 56.100 0.048 0.000 0.916 18 R CB 1.914 32.295 30.300 0.136 0.000 1.124 18 R HN 0.780 nan 8.270 nan 0.000 0.463 19 A N 3.224 126.046 122.820 0.003 0.000 2.431 19 A HA 0.382 4.702 4.320 -0.000 0.000 0.318 19 A C -1.406 176.194 177.584 0.027 0.000 1.330 19 A CA -0.508 51.564 52.037 0.058 0.000 0.804 19 A CB 0.187 19.198 19.000 0.018 0.000 1.135 19 A HN 0.651 nan 8.150 nan 0.000 0.483 20 Y N 2.064 122.382 120.300 0.029 0.000 2.327 20 Y HA 0.466 5.016 4.550 -0.000 0.000 0.336 20 Y C 0.400 176.334 175.900 0.057 0.000 1.035 20 Y CA -0.226 57.897 58.100 0.038 0.000 1.165 20 Y CB 0.973 39.453 38.460 0.033 0.000 1.181 20 Y HN 0.491 nan 8.280 nan 0.000 0.494 21 I N 3.667 124.342 120.570 0.176 0.000 2.354 21 I HA 0.189 4.359 4.170 -0.000 0.000 0.292 21 I C -0.604 175.621 176.117 0.180 0.000 0.989 21 I CA -0.690 60.698 61.300 0.146 0.000 1.188 21 I CB 1.246 39.289 38.000 0.073 0.000 1.342 21 I HN 0.624 nan 8.210 nan 0.000 0.457 22 H N 5.831 124.950 119.070 0.082 0.000 2.632 22 H HA 0.636 5.192 4.556 -0.000 0.000 0.258 22 H C -0.558 174.807 175.328 0.063 0.000 1.278 22 H CA -0.415 55.675 56.048 0.070 0.000 1.352 22 H CB 0.750 30.544 29.762 0.054 0.000 1.418 22 H HN 0.734 nan 8.280 nan 0.000 0.513 23 A N 3.434 126.200 122.820 -0.089 0.000 2.316 23 A HA 0.652 4.972 4.320 -0.000 0.000 0.284 23 A C -0.389 177.138 177.584 -0.096 0.000 1.115 23 A CA 0.097 52.106 52.037 -0.047 0.000 0.812 23 A CB 0.424 19.402 19.000 -0.036 0.000 1.064 23 A HN 0.786 nan 8.150 nan 0.000 0.489 24 S N 0.086 115.804 115.700 0.031 0.000 2.588 24 S HA 0.482 4.952 4.470 -0.000 0.000 0.269 24 S C -0.478 174.244 174.600 0.204 0.000 1.157 24 S CA -0.504 57.783 58.200 0.146 0.000 0.824 24 S CB 0.271 63.566 63.200 0.158 0.000 1.126 24 S HN 0.446 nan 8.310 nan 0.000 0.464 25 Y N 1.007 121.325 120.300 0.028 0.000 2.680 25 Y HA 0.235 4.785 4.550 -0.000 0.000 0.303 25 Y C 1.577 177.495 175.900 0.031 0.000 1.166 25 Y CA 0.197 58.309 58.100 0.021 0.000 1.344 25 Y CB -0.441 38.025 38.460 0.011 0.000 1.002 25 Y HN 0.592 nan 8.280 nan 0.000 0.537 26 N N -0.476 118.336 118.700 0.187 0.000 2.143 26 N HA 0.044 4.784 4.740 -0.000 0.000 0.222 26 N C -0.615 174.957 175.510 0.104 0.000 1.264 26 N CA 0.239 53.366 53.050 0.129 0.000 0.897 26 N CB 0.587 39.152 38.487 0.130 0.000 1.092 26 N HN 0.182 nan 8.380 nan 0.000 0.516 27 N N -0.938 117.826 118.700 0.107 0.000 4.409 27 N HA 0.045 4.785 4.740 -0.000 0.000 0.208 27 N C -1.880 173.705 175.510 0.124 0.000 1.233 27 N CA 0.013 53.127 53.050 0.107 0.000 0.881 27 N CB 0.611 39.172 38.487 0.124 0.000 1.507 27 N HN -0.248 nan 8.380 nan 0.000 0.511 28 T N 1.704 116.328 114.554 0.118 0.000 2.907 28 T HA 0.787 5.137 4.350 -0.000 0.000 0.292 28 T C -0.544 174.250 174.700 0.156 0.000 1.043 28 T CA -0.571 61.605 62.100 0.127 0.000 1.003 28 T CB 1.030 69.943 68.868 0.075 0.000 1.084 28 T HN 0.491 nan 8.240 nan 0.000 0.483 29 I N 0.619 121.298 120.570 0.183 0.000 2.667 29 I HA 0.638 4.808 4.170 -0.000 0.000 0.288 29 I C -1.837 174.387 176.117 0.180 0.000 1.267 29 I CA -0.899 60.509 61.300 0.180 0.000 1.055 29 I CB 1.295 39.377 38.000 0.136 0.000 1.294 29 I HN 0.363 nan 8.210 nan 0.000 0.429 30 V N 5.211 125.235 119.914 0.183 0.000 2.472 30 V HA 0.589 4.709 4.120 -0.000 0.000 0.290 30 V C 0.221 176.439 176.094 0.207 0.000 1.037 30 V CA -0.259 62.144 62.300 0.172 0.000 0.908 30 V CB 1.583 33.482 31.823 0.127 0.000 0.985 30 V HN 0.823 nan 8.190 nan 0.000 0.454 31 T N 5.842 120.508 114.554 0.187 0.000 2.841 31 T HA 0.637 4.987 4.350 -0.000 0.000 0.285 31 T C -0.410 174.394 174.700 0.174 0.000 0.991 31 T CA -0.176 62.022 62.100 0.163 0.000 0.966 31 T CB 1.059 69.940 68.868 0.022 0.000 0.962 31 T HN 0.398 nan 8.240 nan 0.000 0.438 32 I N 3.466 124.112 120.570 0.126 0.000 2.412 32 I HA 0.557 4.727 4.170 -0.000 0.000 0.296 32 I C 0.787 176.940 176.117 0.059 0.000 0.987 32 I CA -0.589 60.768 61.300 0.095 0.000 1.180 32 I CB 1.947 39.968 38.000 0.034 0.000 1.340 32 I HN 0.708 nan 8.210 nan 0.000 0.455 33 T N 0.366 114.972 114.554 0.087 0.000 2.831 33 T HA 0.497 4.847 4.350 -0.000 0.000 0.287 33 T C -0.794 173.934 174.700 0.047 0.000 1.070 33 T CA -0.966 61.167 62.100 0.055 0.000 1.010 33 T CB 1.780 70.703 68.868 0.091 0.000 1.264 33 T HN 0.534 nan 8.240 nan 0.000 0.532 34 D N -0.462 119.961 120.400 0.039 0.000 2.411 34 D HA 0.367 5.007 4.640 -0.000 0.000 0.251 34 D C -2.060 174.271 176.300 0.053 0.000 1.201 34 D CA -2.321 51.703 54.000 0.040 0.000 0.996 34 D CB -0.360 40.463 40.800 0.038 0.000 1.101 34 D HN 0.225 nan 8.370 nan 0.000 0.504 35 P HA -0.043 nan 4.420 nan 0.000 0.234 35 P C -0.223 177.105 177.300 0.047 0.000 1.162 35 P CA 0.957 64.082 63.100 0.042 0.000 0.759 35 P CB 0.155 31.874 31.700 0.032 0.000 0.813 36 D N -2.775 117.653 120.400 0.048 0.000 2.433 36 D HA 0.220 4.860 4.640 -0.000 0.000 0.211 36 D C 1.601 177.932 176.300 0.050 0.000 1.114 36 D CA 0.553 54.579 54.000 0.043 0.000 0.837 36 D CB 0.106 40.924 40.800 0.030 0.000 0.984 36 D HN 0.064 nan 8.370 nan 0.000 0.505 37 G N 0.798 109.641 108.800 0.072 0.000 2.194 37 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.236 37 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.236 37 G C 0.112 175.008 174.900 -0.007 0.000 0.987 37 G CA -0.478 44.662 45.100 0.067 0.000 0.635 37 G HN 0.311 nan 8.290 nan 0.000 0.520 38 N N 3.206 121.907 118.700 0.001 0.000 2.442 38 N HA 0.469 5.209 4.740 -0.000 0.000 0.265 38 N C -2.192 173.307 175.510 -0.018 0.000 1.138 38 N CA -0.826 52.213 53.050 -0.018 0.000 0.956 38 N CB 1.267 39.753 38.487 -0.000 0.000 1.067 38 N HN 0.205 nan 8.380 nan 0.000 0.474 39 P HA -0.013 nan 4.420 nan 0.000 0.264 39 P C 0.094 177.381 177.300 -0.022 0.000 1.193 39 P CA 0.292 63.376 63.100 -0.026 0.000 0.763 39 P CB 0.972 32.647 31.700 -0.043 0.000 0.810 40 I N 1.557 122.086 120.570 -0.068 0.000 3.039 40 I HA 0.044 4.214 4.170 -0.000 0.000 0.270 40 I C 1.124 177.103 176.117 -0.230 0.000 1.150 40 I CA 1.043 62.207 61.300 -0.227 0.000 1.448 40 I CB 0.126 37.892 38.000 -0.389 0.000 1.197 40 I HN 0.458 nan 8.210 nan 0.000 0.450 41 T N -1.821 112.676 114.554 -0.095 0.000 2.769 41 T HA 0.388 4.738 4.350 -0.000 0.000 0.306 41 T C -1.788 173.010 174.700 0.163 0.000 1.400 41 T CA -0.852 61.240 62.100 -0.013 0.000 1.007 41 T CB 2.155 70.945 68.868 -0.130 0.000 1.392 41 T HN 0.333 nan 8.240 nan 0.000 0.500 42 W N -0.481 120.787 121.300 -0.053 0.000 3.025 42 W HA 0.822 5.482 4.660 0.000 0.000 0.343 42 W C -1.626 174.882 176.519 -0.019 0.000 1.246 42 W CA -1.074 56.252 57.345 -0.032 0.000 1.178 42 W CB 0.903 30.342 29.460 -0.035 0.000 1.463 42 W HN 0.979 nan 8.180 nan 0.000 0.578 43 S N 0.448 116.295 115.700 0.244 0.000 2.625 43 S HA 0.783 5.253 4.470 -0.000 0.000 0.271 43 S C -0.928 173.832 174.600 0.266 0.000 1.161 43 S CA 0.214 58.439 58.200 0.042 0.000 0.820 43 S CB 1.539 64.726 63.200 -0.023 0.000 1.137 43 S HN 1.147 nan 8.310 nan 0.000 0.470 44 S N -0.046 115.754 115.700 0.167 0.000 2.703 44 S HA 0.571 5.041 4.470 -0.000 0.000 0.273 44 S C 0.923 175.607 174.600 0.139 0.000 1.178 44 S CA -0.041 58.280 58.200 0.201 0.000 0.838 44 S CB 0.488 63.870 63.200 0.303 0.000 1.178 44 S HN 1.193 nan 8.310 nan 0.000 0.494 45 G N 0.045 108.936 108.800 0.152 0.000 2.448 45 G HA2 0.235 4.195 3.960 -0.000 0.000 0.218 45 G HA3 0.235 4.195 3.960 -0.000 0.000 0.218 45 G C 1.180 176.190 174.900 0.183 0.000 1.135 45 G CA 0.813 46.019 45.100 0.176 0.000 0.784 45 G HN 1.230 nan 8.290 nan 0.000 0.543 46 G N -0.024 108.867 108.800 0.152 0.000 2.453 46 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.215 46 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.215 46 G C 1.627 176.572 174.900 0.074 0.000 1.147 46 G CA 0.799 45.974 45.100 0.126 0.000 0.802 46 G HN 0.264 nan 8.290 nan 0.000 0.535 47 V N 1.057 121.006 119.914 0.057 0.000 2.490 47 V HA -0.012 4.108 4.120 -0.000 0.000 0.250 47 V C 1.295 177.349 176.094 -0.066 0.000 1.061 47 V CA 0.795 63.059 62.300 -0.061 0.000 1.064 47 V CB -0.290 31.416 31.823 -0.196 0.000 0.670 47 V HN 0.107 nan 8.190 nan 0.000 0.461 48 I N -0.649 119.906 120.570 -0.027 0.000 3.078 48 I HA 0.312 4.482 4.170 -0.000 0.000 0.318 48 I C 2.089 178.158 176.117 -0.081 0.000 1.016 48 I CA 0.676 61.936 61.300 -0.066 0.000 1.130 48 I CB -0.134 37.833 38.000 -0.055 0.000 1.397 48 I HN 0.160 nan 8.210 nan 0.000 0.570 49 G N 2.146 110.834 108.800 -0.185 0.000 2.503 49 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.221 49 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.221 49 G C 0.569 175.398 174.900 -0.118 0.000 1.131 49 G CA 0.486 45.470 45.100 -0.193 0.000 0.756 49 G HN 0.557 nan 8.290 nan 0.000 0.572 50 Y N 0.082 120.406 120.300 0.040 0.000 2.805 50 Y HA 0.113 4.663 4.550 -0.000 0.000 0.337 50 Y C 1.671 177.597 175.900 0.044 0.000 1.252 50 Y CA 0.400 58.529 58.100 0.048 0.000 1.515 50 Y CB 0.724 39.219 38.460 0.059 0.000 1.305 50 Y HN -0.016 nan 8.280 nan 0.000 0.600 51 K N 1.523 122.059 120.400 0.228 0.000 2.485 51 K HA 0.143 4.463 4.320 -0.000 0.000 0.200 51 K C 1.466 178.131 176.600 0.108 0.000 1.344 51 K CA 0.415 56.783 56.287 0.136 0.000 0.948 51 K CB 0.462 33.020 32.500 0.096 0.000 1.454 51 K HN 0.852 nan 8.250 nan 0.000 0.502 52 G N 0.950 109.810 108.800 0.100 0.000 3.107 52 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.155 52 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.155 52 G C 1.018 175.950 174.900 0.054 0.000 1.875 52 G CA 0.597 45.738 45.100 0.068 0.000 1.004 52 G HN 0.269 nan 8.290 nan 0.000 0.480 53 S N -0.440 115.280 115.700 0.033 0.000 2.562 53 S HA 0.062 4.532 4.470 -0.000 0.000 0.221 53 S C 1.899 176.482 174.600 -0.028 0.000 0.975 53 S CA 0.218 58.428 58.200 0.016 0.000 0.918 53 S CB -0.036 63.172 63.200 0.014 0.000 0.772 53 S HN 0.445 nan 8.310 nan 0.000 0.531 54 R N 1.487 121.951 120.500 -0.059 0.000 2.285 54 R HA 0.112 4.452 4.340 -0.000 0.000 0.213 54 R C 1.842 177.977 176.300 -0.274 0.000 1.068 54 R CA 0.786 56.744 56.100 -0.237 0.000 1.004 54 R CB -0.206 29.877 30.300 -0.362 0.000 0.873 54 R HN 0.499 nan 8.270 nan 0.000 0.467 55 K N -0.085 120.280 120.400 -0.059 0.000 2.148 55 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 55 K C 1.913 178.513 176.600 -0.001 0.000 1.050 55 K CA 1.268 57.567 56.287 0.020 0.000 0.942 55 K CB -0.006 32.548 32.500 0.092 0.000 0.724 55 K HN 0.229 nan 8.250 nan 0.000 0.446 56 G N 1.371 110.163 108.800 -0.012 0.000 2.920 56 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.208 56 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.208 56 G C 0.254 175.125 174.900 -0.047 0.000 1.159 56 G CA -0.071 45.024 45.100 -0.008 0.000 0.784 56 G HN 0.121 nan 8.290 nan 0.000 0.535 57 T N 2.712 117.214 114.554 -0.085 0.000 2.930 57 T HA 0.179 4.529 4.350 -0.000 0.000 0.306 57 T C -0.853 173.826 174.700 -0.035 0.000 1.045 57 T CA -0.778 61.270 62.100 -0.087 0.000 1.134 57 T CB 2.006 70.773 68.868 -0.167 0.000 0.961 57 T HN 0.008 nan 8.240 nan 0.000 0.545 58 P HA -0.180 nan 4.420 nan 0.000 0.218 58 P C 1.150 178.486 177.300 0.059 0.000 1.148 58 P CA 1.154 64.261 63.100 0.012 0.000 0.822 58 P CB 0.034 31.741 31.700 0.011 0.000 0.784 59 Y N 1.609 121.888 120.300 -0.035 0.000 2.145 59 Y HA -0.101 4.449 4.550 -0.000 0.000 0.286 59 Y C 2.670 178.606 175.900 0.061 0.000 1.145 59 Y CA 1.568 59.676 58.100 0.013 0.000 1.148 59 Y CB -1.208 37.263 38.460 0.018 0.000 0.981 59 Y HN -0.059 nan 8.280 nan 0.000 0.507 60 A N 0.762 123.600 122.820 0.030 0.000 1.884 60 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 60 A C 2.502 180.086 177.584 0.000 0.000 1.197 60 A CA 2.684 54.754 52.037 0.054 0.000 0.637 60 A CB -1.712 17.270 19.000 -0.030 0.000 0.827 60 A HN 0.650 nan 8.150 nan 0.000 0.450 61 A N -0.944 121.870 122.820 -0.010 0.000 1.884 61 A HA -0.329 3.991 4.320 -0.000 0.000 0.219 61 A C 2.213 179.772 177.584 -0.042 0.000 1.197 61 A CA 2.367 54.401 52.037 -0.005 0.000 0.637 61 A CB -0.852 18.147 19.000 -0.002 0.000 0.827 61 A HN 0.724 nan 8.150 nan 0.000 0.450 62 Q N -0.403 119.339 119.800 -0.096 0.000 1.998 62 Q HA -0.223 4.117 4.340 -0.000 0.000 0.209 62 Q C 2.060 177.966 176.000 -0.157 0.000 1.002 62 Q CA 2.253 57.975 55.803 -0.135 0.000 0.858 62 Q CB -0.367 28.250 28.738 -0.202 0.000 0.932 62 Q HN 0.678 nan 8.270 nan 0.000 0.416 63 L N 0.207 121.273 121.223 -0.261 0.000 1.997 63 L HA -0.280 4.060 4.340 -0.000 0.000 0.216 63 L C 2.666 179.486 176.870 -0.084 0.000 1.074 63 L CA 1.338 56.066 54.840 -0.186 0.000 0.763 63 L CB -0.921 41.019 42.059 -0.198 0.000 0.890 63 L HN 0.405 nan 8.230 nan 0.000 0.434 64 A N 0.018 122.815 122.820 -0.039 0.000 1.892 64 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 64 A C 2.549 180.135 177.584 0.003 0.000 1.188 64 A CA 2.244 54.282 52.037 0.003 0.000 0.631 64 A CB -0.905 18.126 19.000 0.051 0.000 0.822 64 A HN 0.453 nan 8.150 nan 0.000 0.447 65 A N -0.301 122.518 122.820 -0.001 0.000 1.865 65 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 65 A C 2.206 179.786 177.584 -0.008 0.000 1.191 65 A CA 1.611 53.653 52.037 0.007 0.000 0.623 65 A CB -0.732 18.269 19.000 0.001 0.000 0.826 65 A HN 0.494 nan 8.150 nan 0.000 0.444 66 L N -0.336 120.870 121.223 -0.028 0.000 2.042 66 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 66 L C 2.562 179.414 176.870 -0.030 0.000 1.076 66 L CA 1.786 56.608 54.840 -0.029 0.000 0.749 66 L CB -0.759 41.274 42.059 -0.043 0.000 0.893 66 L HN 0.552 nan 8.230 nan 0.000 0.432 67 D N 0.602 120.976 120.400 -0.042 0.000 2.106 67 D HA -0.237 4.403 4.640 -0.000 0.000 0.191 67 D C 2.081 178.352 176.300 -0.048 0.000 0.997 67 D CA 1.780 55.748 54.000 -0.053 0.000 0.834 67 D CB 0.291 41.046 40.800 -0.074 0.000 0.956 67 D HN 0.301 nan 8.370 nan 0.000 0.448 68 A N 0.961 123.761 122.820 -0.034 0.000 1.933 68 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 68 A C 2.458 180.034 177.584 -0.014 0.000 1.175 68 A CA 2.278 54.302 52.037 -0.022 0.000 0.628 68 A CB -0.760 18.255 19.000 0.025 0.000 0.814 68 A HN 0.383 nan 8.150 nan 0.000 0.444 69 A N -0.000 122.816 122.820 -0.006 0.000 1.858 69 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 69 A C 2.129 179.713 177.584 0.000 0.000 1.190 69 A CA 1.841 53.877 52.037 -0.001 0.000 0.617 69 A CB -0.469 18.531 19.000 -0.000 0.000 0.827 69 A HN 0.537 nan 8.150 nan 0.000 0.443 70 K N -0.137 120.260 120.400 -0.005 0.000 1.991 70 K HA -0.167 4.153 4.320 -0.000 0.000 0.212 70 K C 2.069 178.678 176.600 0.015 0.000 1.049 70 K CA 1.760 58.049 56.287 0.003 0.000 0.932 70 K CB -0.289 32.207 32.500 -0.007 0.000 0.717 70 K HN 0.394 nan 8.250 nan 0.000 0.441 71 K N 0.318 120.715 120.400 -0.004 0.000 2.173 71 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 71 K C 2.087 178.702 176.600 0.025 0.000 1.046 71 K CA 1.492 57.783 56.287 0.007 0.000 0.929 71 K CB -0.153 32.316 32.500 -0.051 0.000 0.720 71 K HN 0.205 nan 8.250 nan 0.000 0.453 72 A N 0.722 123.533 122.820 -0.014 0.000 1.975 72 A HA -0.015 4.305 4.320 -0.000 0.000 0.215 72 A C 2.043 179.666 177.584 0.065 0.000 1.170 72 A CA 0.561 52.574 52.037 -0.040 0.000 0.656 72 A CB -0.150 18.819 19.000 -0.053 0.000 0.821 72 A HN 0.079 nan 8.150 nan 0.000 0.449 73 M N 0.002 119.639 119.600 0.060 0.000 2.108 73 M HA -0.189 4.291 4.480 -0.000 0.000 0.261 73 M C 2.458 178.822 176.300 0.106 0.000 1.066 73 M CA 1.639 56.979 55.300 0.067 0.000 1.107 73 M CB -1.276 31.349 32.600 0.041 0.000 1.356 73 M HN 0.492 nan 8.290 nan 0.000 0.406 74 A N -0.816 122.088 122.820 0.140 0.000 2.032 74 A HA -0.189 4.131 4.320 -0.000 0.000 0.221 74 A C 1.386 179.082 177.584 0.186 0.000 1.165 74 A CA 1.403 53.531 52.037 0.150 0.000 0.645 74 A CB -0.920 18.181 19.000 0.169 0.000 0.807 74 A HN 0.526 nan 8.150 nan 0.000 0.453 75 Y N -0.756 119.547 120.300 0.005 0.000 2.495 75 Y HA 0.373 4.923 4.550 -0.000 0.000 0.293 75 Y C 1.794 177.699 175.900 0.009 0.000 1.186 75 Y CA -0.180 57.925 58.100 0.009 0.000 1.266 75 Y CB -0.306 38.162 38.460 0.014 0.000 1.101 75 Y HN 0.428 nan 8.280 nan 0.000 0.517 76 G N 0.060 108.943 108.800 0.138 0.000 2.179 76 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.260 76 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.260 76 G C 0.477 175.423 174.900 0.077 0.000 0.977 76 G CA 0.148 45.297 45.100 0.082 0.000 0.641 76 G HN 0.278 nan 8.290 nan 0.000 0.533 77 M N 1.122 120.779 119.600 0.094 0.000 2.338 77 M HA 0.381 4.861 4.480 -0.000 0.000 0.360 77 M C 1.255 177.580 176.300 0.041 0.000 1.547 77 M CA 1.294 56.630 55.300 0.060 0.000 1.001 77 M CB 0.505 33.132 32.600 0.045 0.000 2.008 77 M HN 0.357 nan 8.290 nan 0.000 0.464 78 Q N 1.568 121.387 119.800 0.032 0.000 2.477 78 Q HA 0.241 4.581 4.340 -0.000 0.000 0.252 78 Q C -0.346 175.664 176.000 0.016 0.000 0.869 78 Q CA 0.363 56.180 55.803 0.023 0.000 0.969 78 Q CB 0.778 29.529 28.738 0.021 0.000 1.144 78 Q HN 0.850 nan 8.270 nan 0.000 0.577 79 S N 0.042 115.751 115.700 0.015 0.000 2.548 79 S HA 0.773 5.243 4.470 -0.000 0.000 0.286 79 S C -0.615 173.990 174.600 0.008 0.000 1.098 79 S CA -0.736 57.470 58.200 0.009 0.000 0.930 79 S CB 2.153 65.358 63.200 0.008 0.000 1.070 79 S HN 0.174 nan 8.310 nan 0.000 0.480 80 V N -1.333 118.582 119.914 0.001 0.000 3.012 80 V HA 0.667 4.787 4.120 -0.000 0.000 0.307 80 V C -1.722 174.361 176.094 -0.019 0.000 1.166 80 V CA -0.906 61.392 62.300 -0.004 0.000 0.974 80 V CB 1.917 33.741 31.823 0.002 0.000 1.040 80 V HN 0.848 nan 8.190 nan 0.000 0.428 81 D N 1.938 122.318 120.400 -0.034 0.000 2.210 81 D HA 0.640 5.280 4.640 -0.000 0.000 0.249 81 D C -0.244 175.998 176.300 -0.096 0.000 1.062 81 D CA 0.048 54.012 54.000 -0.060 0.000 0.891 81 D CB 2.097 42.856 40.800 -0.068 0.000 1.186 81 D HN 0.648 nan 8.370 nan 0.000 0.432 82 V N 2.369 122.225 119.914 -0.097 0.000 2.547 82 V HA 0.472 4.592 4.120 -0.000 0.000 0.299 82 V C 0.040 176.031 176.094 -0.172 0.000 1.040 82 V CA -0.805 61.425 62.300 -0.117 0.000 0.913 82 V CB 1.527 33.312 31.823 -0.063 0.000 0.992 82 V HN 0.299 nan 8.190 nan 0.000 0.449 83 I N 4.014 124.438 120.570 -0.244 0.000 2.439 83 I HA 0.424 4.594 4.170 -0.000 0.000 0.283 83 I C -0.163 175.889 176.117 -0.108 0.000 1.023 83 I CA -0.116 61.027 61.300 -0.262 0.000 1.100 83 I CB 1.875 39.504 38.000 -0.617 0.000 1.238 83 I HN 0.345 nan 8.210 nan 0.000 0.445 84 V N 6.845 126.728 119.914 -0.051 0.000 2.567 84 V HA 0.613 4.733 4.120 -0.000 0.000 0.289 84 V C 0.189 176.291 176.094 0.013 0.000 1.049 84 V CA -0.697 61.599 62.300 -0.008 0.000 0.969 84 V CB 1.496 33.311 31.823 -0.013 0.000 0.995 84 V HN 0.607 nan 8.190 nan 0.000 0.471 85 R N 2.168 122.679 120.500 0.018 0.000 2.510 85 R HA 0.608 4.948 4.340 -0.000 0.000 0.287 85 R C -0.083 176.170 176.300 -0.078 0.000 1.084 85 R CA -0.048 56.052 56.100 0.000 0.000 0.934 85 R CB 2.057 32.390 30.300 0.056 0.000 1.201 85 R HN 1.223 nan 8.270 nan 0.000 0.431 86 G N 0.592 109.358 108.800 -0.057 0.000 2.663 86 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.686 86 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.686 86 G C -0.099 174.798 174.900 -0.005 0.000 1.288 86 G CA -0.283 44.782 45.100 -0.059 0.000 0.836 86 G HN 0.567 nan 8.290 nan 0.000 0.584 87 T N -1.359 113.228 114.554 0.055 0.000 3.415 87 T HA 0.635 4.985 4.350 -0.000 0.000 0.282 87 T C 1.105 175.788 174.700 -0.029 0.000 1.007 87 T CA 0.908 63.041 62.100 0.055 0.000 0.958 87 T CB 0.612 69.561 68.868 0.134 0.000 1.171 87 T HN 1.858 nan 8.240 nan 0.000 0.500 88 G N 1.036 109.804 108.800 -0.053 0.000 2.667 88 G HA2 0.554 4.514 3.960 -0.000 0.000 0.250 88 G HA3 0.554 4.514 3.960 -0.000 0.000 0.250 88 G C 0.359 175.106 174.900 -0.255 0.000 1.212 88 G CA -0.391 44.600 45.100 -0.180 0.000 0.874 88 G HN 0.742 nan 8.290 nan 0.000 0.561 89 A N -0.906 121.733 122.820 -0.301 0.000 2.327 89 A HA 0.591 4.911 4.320 -0.000 0.000 0.255 89 A C 1.525 179.044 177.584 -0.109 0.000 1.099 89 A CA 0.685 52.595 52.037 -0.212 0.000 0.801 89 A CB -0.474 18.410 19.000 -0.193 0.000 1.062 89 A HN 2.555 nan 8.150 nan 0.000 0.496 90 G N -0.208 108.548 108.800 -0.074 0.000 2.369 90 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.286 90 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.286 90 G C 0.742 175.625 174.900 -0.029 0.000 0.938 90 G CA 0.794 45.872 45.100 -0.037 0.000 1.271 90 G HN 0.969 nan 8.290 nan 0.000 0.488 91 R N -0.335 120.144 120.500 -0.035 0.000 2.225 91 R HA 0.140 4.480 4.340 -0.000 0.000 0.194 91 R C 1.828 178.119 176.300 -0.015 0.000 0.949 91 R CA 1.036 57.123 56.100 -0.023 0.000 1.088 91 R CB 0.135 30.414 30.300 -0.036 0.000 1.106 91 R HN 0.331 nan 8.270 nan 0.000 0.566 92 E N 0.770 120.958 120.200 -0.020 0.000 2.158 92 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 92 E C 1.780 178.375 176.600 -0.007 0.000 0.982 92 E CA 0.829 57.221 56.400 -0.013 0.000 0.823 92 E CB 0.162 29.853 29.700 -0.015 0.000 0.766 92 E HN 0.148 nan 8.360 nan 0.000 0.468 93 Q N -0.474 119.322 119.800 -0.007 0.000 2.226 93 Q HA -0.039 4.301 4.340 -0.000 0.000 0.204 93 Q C 1.907 177.905 176.000 -0.004 0.000 0.975 93 Q CA 1.260 57.062 55.803 -0.001 0.000 0.866 93 Q CB -0.161 28.579 28.738 0.004 0.000 0.915 93 Q HN 0.320 nan 8.270 nan 0.000 0.440 94 A N 0.503 123.322 122.820 -0.002 0.000 1.929 94 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 94 A C 1.957 179.542 177.584 0.003 0.000 1.176 94 A CA 0.766 52.805 52.037 0.004 0.000 0.628 94 A CB -0.255 18.755 19.000 0.016 0.000 0.816 94 A HN 0.233 nan 8.150 nan 0.000 0.444 95 I N -0.559 120.011 120.570 -0.000 0.000 2.110 95 I HA -0.174 3.996 4.170 -0.000 0.000 0.236 95 I C 2.439 178.554 176.117 -0.002 0.000 1.068 95 I CA 1.579 62.877 61.300 -0.003 0.000 1.333 95 I CB -1.583 36.413 38.000 -0.007 0.000 1.054 95 I HN 0.261 nan 8.210 nan 0.000 0.402 96 R N 0.922 121.421 120.500 -0.002 0.000 2.191 96 R HA -0.270 4.070 4.340 -0.000 0.000 0.248 96 R C 2.392 178.693 176.300 0.001 0.000 1.127 96 R CA 2.607 58.707 56.100 0.001 0.000 0.943 96 R CB -0.840 29.463 30.300 0.004 0.000 0.891 96 R HN 0.508 nan 8.270 nan 0.000 0.439 97 A N 0.248 123.067 122.820 -0.002 0.000 1.859 97 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 97 A C 2.221 179.803 177.584 -0.003 0.000 1.198 97 A CA 1.817 53.850 52.037 -0.005 0.000 0.629 97 A CB -0.859 18.132 19.000 -0.015 0.000 0.830 97 A HN 0.356 nan 8.150 nan 0.000 0.446 98 L N -0.719 120.503 121.223 -0.001 0.000 2.189 98 L HA -0.307 4.033 4.340 -0.000 0.000 0.214 98 L C 2.849 179.719 176.870 -0.000 0.000 1.097 98 L CA 1.703 56.544 54.840 0.001 0.000 0.764 98 L CB -0.645 41.415 42.059 0.002 0.000 0.900 98 L HN 0.582 nan 8.230 nan 0.000 0.436 99 Q N -0.514 119.285 119.800 -0.001 0.000 2.083 99 Q HA -0.084 4.256 4.340 -0.000 0.000 0.198 99 Q C 2.116 178.117 176.000 0.002 0.000 0.969 99 Q CA 1.443 57.246 55.803 -0.000 0.000 0.838 99 Q CB -0.123 28.615 28.738 -0.001 0.000 0.900 99 Q HN 0.525 nan 8.270 nan 0.000 0.436 100 A N 0.933 123.754 122.820 0.002 0.000 2.275 100 A HA 0.025 4.345 4.320 -0.000 0.000 0.212 100 A C 1.559 179.145 177.584 0.003 0.000 1.201 100 A CA 0.328 52.368 52.037 0.004 0.000 0.843 100 A CB -0.028 18.976 19.000 0.006 0.000 0.873 100 A HN 0.288 nan 8.150 nan 0.000 0.492 101 S N -1.380 114.322 115.700 0.002 0.000 2.840 101 S HA 0.384 4.854 4.470 -0.000 0.000 0.235 101 S C 1.491 176.094 174.600 0.004 0.000 0.968 101 S CA 0.786 58.987 58.200 0.002 0.000 1.026 101 S CB -0.750 62.450 63.200 0.000 0.000 0.788 101 S HN 1.667 nan 8.310 nan 0.000 0.487 102 G N 1.418 110.221 108.800 0.005 0.000 2.855 102 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.231 102 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.231 102 G C 0.136 175.041 174.900 0.008 0.000 1.242 102 G CA 0.362 45.466 45.100 0.007 0.000 0.789 102 G HN 0.592 nan 8.290 nan 0.000 0.517 103 L N 1.530 122.758 121.223 0.008 0.000 2.559 103 L HA 0.188 4.528 4.340 -0.000 0.000 0.282 103 L C 1.156 178.029 176.870 0.006 0.000 1.232 103 L CA 0.200 55.045 54.840 0.009 0.000 0.885 103 L CB 0.760 42.824 42.059 0.008 0.000 1.131 103 L HN 0.557 nan 8.230 nan 0.000 0.498 104 Q N 2.818 122.622 119.800 0.006 0.000 2.295 104 Q HA 0.216 4.556 4.340 -0.000 0.000 0.259 104 Q C -1.014 174.986 176.000 -0.000 0.000 0.976 104 Q CA -0.639 55.166 55.803 0.003 0.000 0.923 104 Q CB 1.189 29.930 28.738 0.004 0.000 1.185 104 Q HN 0.448 nan 8.270 nan 0.000 0.410 105 V N 6.715 126.627 119.914 -0.003 0.000 2.352 105 V HA 0.016 4.136 4.120 -0.000 0.000 0.253 105 V C 1.011 177.099 176.094 -0.010 0.000 1.083 105 V CA -0.197 62.098 62.300 -0.008 0.000 0.993 105 V CB 0.573 32.390 31.823 -0.009 0.000 1.111 105 V HN 0.782 nan 8.190 nan 0.000 0.490 106 K N 2.755 123.148 120.400 -0.012 0.000 2.097 106 K HA -0.003 4.317 4.320 -0.000 0.000 0.205 106 K C 0.784 177.374 176.600 -0.016 0.000 1.050 106 K CA 1.101 57.381 56.287 -0.012 0.000 0.938 106 K CB 0.070 32.562 32.500 -0.012 0.000 0.718 106 K HN 0.868 nan 8.250 nan 0.000 0.442 107 S N -0.808 114.878 115.700 -0.024 0.000 2.606 107 S HA 0.386 4.856 4.470 -0.000 0.000 0.290 107 S C -0.976 173.601 174.600 -0.039 0.000 1.103 107 S CA -1.160 57.024 58.200 -0.027 0.000 0.870 107 S CB 0.421 63.606 63.200 -0.026 0.000 1.077 107 S HN -0.083 nan 8.310 nan 0.000 0.448 108 I N 1.668 122.217 120.570 -0.034 0.000 2.488 108 I HA 0.779 4.949 4.170 -0.000 0.000 0.299 108 I C -0.463 175.629 176.117 -0.041 0.000 0.984 108 I CA -0.589 60.688 61.300 -0.040 0.000 1.250 108 I CB 1.732 39.716 38.000 -0.028 0.000 1.389 108 I HN 0.672 nan 8.210 nan 0.000 0.488 109 V N 4.475 124.358 119.914 -0.052 0.000 2.697 109 V HA 0.213 4.333 4.120 -0.000 0.000 0.296 109 V C -1.000 175.069 176.094 -0.042 0.000 1.140 109 V CA -0.875 61.398 62.300 -0.045 0.000 0.921 109 V CB 1.928 33.716 31.823 -0.057 0.000 1.036 109 V HN 0.708 nan 8.190 nan 0.000 0.438 110 D N 3.333 123.720 120.400 -0.022 0.000 2.295 110 D HA 0.234 4.874 4.640 -0.000 0.000 0.248 110 D C -0.522 175.776 176.300 -0.003 0.000 1.154 110 D CA 0.127 54.120 54.000 -0.012 0.000 0.857 110 D CB 1.828 42.626 40.800 -0.004 0.000 1.117 110 D HN 0.728 nan 8.370 nan 0.000 0.468 111 D N 2.644 123.046 120.400 0.004 0.000 2.804 111 D HA 0.084 4.724 4.640 -0.000 0.000 0.308 111 D C -0.633 175.688 176.300 0.035 0.000 1.371 111 D CA -0.333 53.679 54.000 0.020 0.000 0.823 111 D CB 0.314 41.127 40.800 0.022 0.000 1.126 111 D HN 0.086 nan 8.370 nan 0.000 0.467 112 T N 2.811 117.382 114.554 0.028 0.000 2.928 112 T HA 0.205 4.555 4.350 -0.000 0.000 0.305 112 T C -2.060 172.660 174.700 0.033 0.000 1.035 112 T CA -0.659 61.459 62.100 0.029 0.000 1.145 112 T CB 1.031 69.911 68.868 0.021 0.000 0.963 112 T HN 0.263 nan 8.240 nan 0.000 0.545 113 P HA 0.440 nan 4.420 nan 0.000 0.274 113 P C -1.129 176.185 177.300 0.024 0.000 1.231 113 P CA -0.467 62.645 63.100 0.020 0.000 0.790 113 P CB 1.058 32.766 31.700 0.014 0.000 0.951 114 V N 3.527 123.452 119.914 0.018 0.000 2.752 114 V HA 0.414 4.534 4.120 -0.000 0.000 0.302 114 V C -2.591 173.513 176.094 0.016 0.000 1.133 114 V CA -1.688 60.637 62.300 0.041 0.000 0.919 114 V CB 1.946 33.816 31.823 0.078 0.000 1.026 114 V HN 0.599 nan 8.190 nan 0.000 0.429 115 P HA 0.464 nan 4.420 nan 0.000 0.276 115 P C -0.613 176.757 177.300 0.118 0.000 1.244 115 P CA -0.167 62.913 63.100 -0.033 0.000 0.801 115 P CB 0.777 32.470 31.700 -0.012 0.000 1.006 116 H N 0.685 119.760 119.070 0.008 0.000 2.660 116 H HA 0.223 4.779 4.556 -0.000 0.000 0.310 116 H C -0.102 175.230 175.328 0.006 0.000 1.080 116 H CA -0.488 55.564 56.048 0.007 0.000 1.145 116 H CB -1.145 28.620 29.762 0.006 0.000 1.432 116 H HN 0.434 nan 8.280 nan 0.000 0.542 117 N N 0.014 118.782 118.700 0.113 0.000 2.468 117 N HA -0.103 4.637 4.740 -0.000 0.000 0.274 117 N C 0.587 176.121 175.510 0.040 0.000 1.380 117 N CA 0.705 53.792 53.050 0.062 0.000 0.782 117 N CB -0.723 37.797 38.487 0.055 0.000 0.898 117 N HN 0.625 nan 8.380 nan 0.000 0.496 118 G N 0.044 108.856 108.800 0.020 0.000 2.682 118 G HA2 0.212 4.172 3.960 -0.000 0.000 0.200 118 G HA3 0.212 4.172 3.960 -0.000 0.000 0.200 118 G C 0.190 175.089 174.900 -0.002 0.000 1.179 118 G CA 0.414 45.517 45.100 0.005 0.000 0.718 118 G HN 0.571 nan 8.290 nan 0.000 0.685 119 C N 1.204 120.498 119.300 -0.010 0.000 2.358 119 C HA 0.695 5.155 4.460 -0.000 0.000 0.342 119 C C 0.657 175.638 174.990 -0.015 0.000 1.234 119 C CA -0.908 58.099 59.018 -0.017 0.000 1.969 119 C CB 0.976 28.698 27.740 -0.031 0.000 2.346 119 C HN 0.511 nan 8.230 nan 0.000 0.525 120 R N 2.430 122.922 120.500 -0.014 0.000 2.458 120 R HA 0.220 4.560 4.340 -0.000 0.000 0.303 120 R C -2.120 174.167 176.300 -0.021 0.000 1.013 120 R CA -0.477 55.617 56.100 -0.009 0.000 1.026 120 R CB 0.045 30.341 30.300 -0.007 0.000 0.948 120 R HN 0.529 nan 8.270 nan 0.000 0.417 121 P HA 0.000 nan 4.420 nan 0.000 0.270 121 P C -0.786 176.494 177.300 -0.035 0.000 1.223 121 P CA -0.181 62.901 63.100 -0.031 0.000 0.785 121 P CB 0.534 32.269 31.700 0.060 0.000 0.923 122 K N 1.485 121.817 120.400 -0.113 0.000 2.380 122 K HA -0.035 4.285 4.320 -0.000 0.000 0.267 122 K C 1.469 178.102 176.600 0.055 0.000 0.990 122 K CA -0.185 56.064 56.287 -0.064 0.000 0.946 122 K CB 0.358 32.772 32.500 -0.144 0.000 0.937 122 K HN 0.396 nan 8.250 nan 0.000 0.491 123 K N 2.917 123.347 120.400 0.049 0.000 2.127 123 K HA -0.264 4.056 4.320 -0.000 0.000 0.208 123 K C 1.605 178.272 176.600 0.112 0.000 1.047 123 K CA 1.763 58.089 56.287 0.064 0.000 0.927 123 K CB 0.015 32.539 32.500 0.040 0.000 0.716 123 K HN 0.455 nan 8.250 nan 0.000 0.450 124 K N -0.428 120.078 120.400 0.176 0.000 2.211 124 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 124 K C 0.572 177.334 176.600 0.270 0.000 1.047 124 K CA 1.010 57.438 56.287 0.234 0.000 0.935 124 K CB -0.007 32.699 32.500 0.343 0.000 0.728 124 K HN 0.065 nan 8.250 nan 0.000 0.452 125 F N 1.053 120.980 119.950 -0.039 0.000 2.837 125 F HA 0.290 4.817 4.527 -0.000 0.000 0.298 125 F C -0.002 175.779 175.800 -0.031 0.000 1.161 125 F CA -0.358 57.615 58.000 -0.044 0.000 1.353 125 F CB 0.340 39.313 39.000 -0.046 0.000 0.951 125 F HN -0.278 nan 8.300 nan 0.000 0.508 126 R N 0.904 121.473 120.500 0.115 0.000 2.393 126 R HA 0.674 5.014 4.340 -0.000 0.000 0.310 126 R C -0.594 175.722 176.300 0.026 0.000 0.968 126 R CA -0.868 55.271 56.100 0.065 0.000 0.867 126 R CB 1.798 32.130 30.300 0.054 0.000 1.124 126 R HN -0.087 nan 8.270 nan 0.000 0.450 127 K N 0.229 120.643 120.400 0.022 0.000 6.168 127 K HA 0.306 4.626 4.320 -0.000 0.000 0.774 127 K C -2.004 174.601 176.600 0.009 0.000 1.109 127 K CA 0.102 56.394 56.287 0.009 0.000 0.933 127 K CB 0.132 32.629 32.500 -0.004 0.000 1.333 127 K HN 0.739 nan 8.250 nan 0.000 0.610 128 A N 0.563 123.386 122.820 0.006 0.000 2.593 128 A HA 0.951 5.271 4.320 -0.000 0.000 0.304 128 A C -0.350 177.236 177.584 0.003 0.000 1.233 128 A CA 0.541 52.582 52.037 0.006 0.000 0.661 128 A CB 1.035 20.042 19.000 0.012 0.000 1.338 128 A HN 1.891 nan 8.150 nan 0.000 0.495 129 S N 0.000 115.702 115.700 0.004 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.201 58.200 0.002 0.000 1.107 129 S CB 0.000 63.200 63.200 0.000 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517