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 1fjg_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 0.000 176.447 176.600 -0.256 0.000 0.988 11 K CA 0.000 55.969 56.287 -0.531 0.000 0.838 11 K CB 0.000 32.331 32.500 -0.282 0.000 1.064 12 R N 0.747 121.133 120.500 -0.189 0.000 2.470 12 R HA 0.049 4.389 4.340 0.000 0.000 0.147 12 R C -0.941 175.375 176.300 0.028 0.000 0.919 12 R CA -0.294 55.802 56.100 -0.006 0.000 2.076 12 R CB 0.707 31.072 30.300 0.109 0.000 1.612 12 R HN 0.653 nan 8.270 nan 0.000 0.505 13 Q N 0.410 120.236 119.800 0.044 0.000 2.486 13 Q HA -0.096 4.244 4.340 0.000 0.000 0.277 13 Q C 0.258 176.314 176.000 0.093 0.000 1.324 13 Q CA 0.589 56.430 55.803 0.063 0.000 0.738 13 Q CB -1.406 27.345 28.738 0.022 0.000 0.849 13 Q HN 0.211 nan 8.270 nan 0.000 0.311 14 V N 0.014 120.001 119.914 0.122 0.000 3.523 14 V HA 0.203 4.323 4.120 0.000 0.000 0.255 14 V C 1.636 177.767 176.094 0.062 0.000 1.226 14 V CA 1.736 64.092 62.300 0.094 0.000 1.092 14 V CB 0.133 32.018 31.823 0.104 0.000 0.817 14 V HN 1.076 nan 8.190 nan 0.000 0.458 15 A N 0.912 123.768 122.820 0.061 0.000 1.260 15 A HA -0.305 4.015 4.320 0.000 0.000 0.276 15 A C 1.119 178.724 177.584 0.035 0.000 1.132 15 A CA 1.791 53.852 52.037 0.042 0.000 1.094 15 A CB -2.108 16.911 19.000 0.032 0.000 1.471 15 A HN 1.332 nan 8.150 nan 0.000 0.723 16 S N -0.428 115.290 115.700 0.030 0.000 2.578 16 S HA 0.853 5.323 4.470 0.000 0.000 0.301 16 S C 0.193 174.807 174.600 0.023 0.000 1.091 16 S CA 0.753 58.966 58.200 0.022 0.000 1.032 16 S CB 1.809 65.018 63.200 0.015 0.000 1.064 16 S HN 2.563 nan 8.310 nan 0.000 0.508 17 G N 0.872 109.682 108.800 0.016 0.000 2.494 17 G HA2 0.578 4.538 3.960 0.000 0.000 0.308 17 G HA3 0.578 4.538 3.960 0.000 0.000 0.308 17 G C -1.864 173.041 174.900 0.008 0.000 1.263 17 G CA -1.063 44.049 45.100 0.020 0.000 0.840 17 G HN 0.737 nan 8.290 nan 0.000 0.479 18 R N -0.717 119.799 120.500 0.026 0.000 2.664 18 R HA 0.730 5.070 4.340 0.000 0.000 0.286 18 R C -0.385 175.927 176.300 0.021 0.000 0.967 18 R CA -0.209 55.883 56.100 -0.014 0.000 0.933 18 R CB 2.123 32.420 30.300 -0.005 0.000 1.146 18 R HN 0.760 nan 8.270 nan 0.000 0.468 19 A N 2.912 125.696 122.820 -0.060 0.000 2.536 19 A HA 0.362 4.682 4.320 0.000 0.000 0.329 19 A C -1.336 176.234 177.584 -0.022 0.000 1.321 19 A CA -0.509 51.532 52.037 0.007 0.000 0.804 19 A CB 0.108 19.105 19.000 -0.005 0.000 1.126 19 A HN 0.668 nan 8.150 nan 0.000 0.480 20 Y N 1.835 122.144 120.300 0.016 0.000 2.393 20 Y HA 0.391 4.941 4.550 0.000 0.000 0.338 20 Y C 0.416 176.340 175.900 0.041 0.000 1.029 20 Y CA 0.150 58.263 58.100 0.022 0.000 1.239 20 Y CB 0.803 39.273 38.460 0.018 0.000 1.170 20 Y HN 0.486 nan 8.280 nan 0.000 0.515 21 I N 3.973 124.636 120.570 0.156 0.000 2.355 21 I HA 0.108 4.278 4.170 0.000 0.000 0.288 21 I C -0.491 175.706 176.117 0.133 0.000 0.999 21 I CA -0.644 60.730 61.300 0.122 0.000 1.163 21 I CB 0.946 38.978 38.000 0.054 0.000 1.316 21 I HN 0.622 nan 8.210 nan 0.000 0.454 22 H N 6.474 125.577 119.070 0.054 0.000 2.638 22 H HA 0.571 5.127 4.556 0.000 0.000 0.242 22 H C 0.001 175.331 175.328 0.004 0.000 1.610 22 H CA -0.420 55.642 56.048 0.024 0.000 1.275 22 H CB 0.352 30.123 29.762 0.015 0.000 1.583 22 H HN 0.717 nan 8.280 nan 0.000 0.556 23 A N 2.892 125.627 122.820 -0.142 0.000 2.351 23 A HA 0.573 4.893 4.320 0.000 0.000 0.257 23 A C -0.047 177.382 177.584 -0.257 0.000 1.087 23 A CA 0.265 52.223 52.037 -0.132 0.000 0.798 23 A CB 0.325 19.258 19.000 -0.111 0.000 1.033 23 A HN 0.765 nan 8.150 nan 0.000 0.488 24 S N -0.055 115.538 115.700 -0.177 0.000 2.611 24 S HA 0.371 4.841 4.470 0.000 0.000 0.270 24 S C -0.617 173.921 174.600 -0.103 0.000 1.131 24 S CA -0.574 57.493 58.200 -0.222 0.000 0.826 24 S CB -0.173 62.958 63.200 -0.116 0.000 1.095 24 S HN 0.582 nan 8.310 nan 0.000 0.461 25 Y N 1.720 122.040 120.300 0.033 0.000 2.487 25 Y HA 0.251 4.801 4.550 -0.000 0.000 0.339 25 Y C 1.505 177.434 175.900 0.049 0.000 1.191 25 Y CA -0.247 57.879 58.100 0.043 0.000 1.279 25 Y CB -0.052 38.441 38.460 0.056 0.000 1.122 25 Y HN 0.607 nan 8.280 nan 0.000 0.500 26 N N -1.085 117.717 118.700 0.171 0.000 1.885 26 N HA 0.022 4.762 4.740 0.000 0.000 0.229 26 N C 0.165 175.740 175.510 0.108 0.000 1.411 26 N CA 0.271 53.400 53.050 0.132 0.000 0.790 26 N CB 0.450 39.016 38.487 0.131 0.000 1.064 26 N HN 0.447 nan 8.380 nan 0.000 0.492 27 N N -1.601 117.162 118.700 0.106 0.000 2.670 27 N HA -0.045 4.695 4.740 0.000 0.000 0.375 27 N C -1.587 173.986 175.510 0.105 0.000 0.688 27 N CA 0.613 53.727 53.050 0.107 0.000 1.787 27 N CB 0.457 39.019 38.487 0.124 0.000 0.939 27 N HN -0.145 nan 8.380 nan 0.000 1.817 28 T N 0.662 115.296 114.554 0.133 0.000 0.559 28 T HA 0.061 4.411 4.350 0.000 0.000 0.772 28 T C -1.301 173.494 174.700 0.158 0.000 0.992 28 T CA 0.461 62.639 62.100 0.129 0.000 4.067 28 T CB -0.843 68.073 68.868 0.081 0.000 2.298 28 T HN 0.515 nan 8.240 nan 0.000 0.397 29 I N 2.224 122.909 120.570 0.192 0.000 2.656 29 I HA 0.824 4.994 4.170 0.000 0.000 0.292 29 I C -1.316 174.910 176.117 0.183 0.000 1.144 29 I CA -0.989 60.423 61.300 0.186 0.000 1.038 29 I CB 1.817 39.910 38.000 0.156 0.000 1.244 29 I HN 0.489 nan 8.210 nan 0.000 0.420 30 V N 5.141 125.165 119.914 0.183 0.000 2.459 30 V HA 0.541 4.661 4.120 0.000 0.000 0.295 30 V C -0.142 176.072 176.094 0.200 0.000 1.029 30 V CA -0.317 62.083 62.300 0.165 0.000 0.874 30 V CB 1.875 33.767 31.823 0.116 0.000 0.985 30 V HN 0.829 nan 8.190 nan 0.000 0.438 31 T N 6.043 120.706 114.554 0.182 0.000 2.892 31 T HA 0.503 4.853 4.350 0.000 0.000 0.311 31 T C -0.280 174.517 174.700 0.162 0.000 1.033 31 T CA -0.271 61.928 62.100 0.166 0.000 0.991 31 T CB 0.432 69.331 68.868 0.051 0.000 0.981 31 T HN 0.287 nan 8.240 nan 0.000 0.457 32 I N 2.782 123.420 120.570 0.114 0.000 2.519 32 I HA 0.461 4.631 4.170 0.000 0.000 0.287 32 I C 0.936 177.086 176.117 0.055 0.000 1.047 32 I CA -0.008 61.339 61.300 0.078 0.000 1.381 32 I CB 1.181 39.193 38.000 0.020 0.000 1.417 32 I HN 0.505 nan 8.210 nan 0.000 0.540 33 T N 3.716 118.316 114.554 0.077 0.000 2.812 33 T HA 0.287 4.637 4.350 0.000 0.000 0.294 33 T C -0.941 173.784 174.700 0.042 0.000 1.159 33 T CA -0.649 61.484 62.100 0.056 0.000 1.008 33 T CB 1.829 70.773 68.868 0.126 0.000 1.289 33 T HN 0.736 nan 8.240 nan 0.000 0.514 34 D N 0.875 121.294 120.400 0.031 0.000 2.348 34 D HA 0.280 4.920 4.640 0.000 0.000 0.249 34 D C -2.108 174.220 176.300 0.046 0.000 1.110 34 D CA -1.804 52.216 54.000 0.034 0.000 0.967 34 D CB 0.790 41.609 40.800 0.031 0.000 1.139 34 D HN 0.127 nan 8.370 nan 0.000 0.466 35 P HA -0.030 nan 4.420 nan 0.000 0.238 35 P C -0.316 177.006 177.300 0.038 0.000 1.175 35 P CA 1.001 64.122 63.100 0.035 0.000 0.757 35 P CB 0.165 31.880 31.700 0.026 0.000 0.839 36 D N -3.190 117.235 120.400 0.041 0.000 2.500 36 D HA 0.237 4.877 4.640 0.000 0.000 0.218 36 D C 1.530 177.855 176.300 0.041 0.000 1.140 36 D CA 0.636 54.657 54.000 0.035 0.000 0.830 36 D CB 0.263 41.078 40.800 0.024 0.000 1.055 36 D HN 0.028 nan 8.370 nan 0.000 0.512 37 G N 0.641 109.479 108.800 0.063 0.000 2.213 37 G HA2 -0.272 3.688 3.960 0.000 0.000 0.236 37 G HA3 -0.272 3.688 3.960 0.000 0.000 0.236 37 G C 0.032 174.929 174.900 -0.005 0.000 0.991 37 G CA -0.492 44.647 45.100 0.064 0.000 0.629 37 G HN 0.259 nan 8.290 nan 0.000 0.517 38 N N 3.289 121.986 118.700 -0.004 0.000 2.431 38 N HA 0.447 5.187 4.740 0.000 0.000 0.265 38 N C -2.125 173.367 175.510 -0.031 0.000 1.184 38 N CA -0.685 52.350 53.050 -0.025 0.000 0.943 38 N CB 1.140 39.622 38.487 -0.008 0.000 1.080 38 N HN 0.245 nan 8.380 nan 0.000 0.477 39 P HA -0.027 nan 4.420 nan 0.000 0.263 39 P C 0.231 177.491 177.300 -0.068 0.000 1.195 39 P CA 0.263 63.331 63.100 -0.054 0.000 0.762 39 P CB 0.941 32.595 31.700 -0.078 0.000 0.799 40 I N 2.054 122.548 120.570 -0.127 0.000 2.522 40 I HA 0.004 4.174 4.170 0.000 0.000 0.240 40 I C 1.409 177.347 176.117 -0.299 0.000 1.078 40 I CA 1.352 62.439 61.300 -0.356 0.000 1.422 40 I CB -0.139 37.532 38.000 -0.548 0.000 1.188 40 I HN 0.437 nan 8.210 nan 0.000 0.442 41 T N -1.733 112.726 114.554 -0.158 0.000 2.864 41 T HA 0.465 4.815 4.350 0.000 0.000 0.289 41 T C -1.468 173.337 174.700 0.175 0.000 1.082 41 T CA -0.729 61.361 62.100 -0.017 0.000 1.009 41 T CB 2.385 71.195 68.868 -0.097 0.000 1.234 41 T HN 0.412 nan 8.240 nan 0.000 0.526 42 W N -0.615 120.650 121.300 -0.059 0.000 3.146 42 W HA 0.760 5.420 4.660 0.000 0.000 0.319 42 W C -1.659 174.844 176.519 -0.026 0.000 1.258 42 W CA -0.992 56.330 57.345 -0.039 0.000 1.189 42 W CB 0.746 30.178 29.460 -0.046 0.000 1.412 42 W HN 0.940 nan 8.180 nan 0.000 0.567 43 S N 0.639 116.403 115.700 0.106 0.000 2.819 43 S HA 0.849 5.319 4.470 0.000 0.000 0.299 43 S C -0.904 173.782 174.600 0.144 0.000 1.192 43 S CA 0.244 58.370 58.200 -0.123 0.000 0.847 43 S CB 1.305 64.439 63.200 -0.109 0.000 1.224 43 S HN 1.406 nan 8.310 nan 0.000 0.537 44 S N -0.955 114.780 115.700 0.058 0.000 2.688 44 S HA 0.432 4.902 4.470 0.000 0.000 0.266 44 S C 0.899 175.553 174.600 0.091 0.000 1.061 44 S CA -0.043 58.239 58.200 0.138 0.000 0.844 44 S CB 0.239 63.595 63.200 0.260 0.000 1.103 44 S HN 1.351 nan 8.310 nan 0.000 0.471 45 G N 0.572 109.448 108.800 0.127 0.000 2.469 45 G HA2 0.089 4.049 3.960 0.000 0.000 0.220 45 G HA3 0.089 4.049 3.960 0.000 0.000 0.220 45 G C 1.285 176.280 174.900 0.158 0.000 1.136 45 G CA 1.259 46.458 45.100 0.166 0.000 0.759 45 G HN 1.432 nan 8.290 nan 0.000 0.562 46 G N 0.071 108.948 108.800 0.129 0.000 2.394 46 G HA2 -0.062 3.898 3.960 0.000 0.000 0.215 46 G HA3 -0.062 3.898 3.960 0.000 0.000 0.215 46 G C 1.740 176.660 174.900 0.033 0.000 1.165 46 G CA 0.918 46.079 45.100 0.102 0.000 0.784 46 G HN 0.294 nan 8.290 nan 0.000 0.535 47 V N 1.377 121.288 119.914 -0.005 0.000 2.380 47 V HA -0.098 4.022 4.120 0.000 0.000 0.251 47 V C 1.880 177.899 176.094 -0.125 0.000 1.063 47 V CA 1.029 63.252 62.300 -0.129 0.000 1.055 47 V CB -0.349 31.300 31.823 -0.289 0.000 0.657 47 V HN 0.286 nan 8.190 nan 0.000 0.455 48 I N -0.826 119.681 120.570 -0.105 0.000 3.418 48 I HA 0.235 4.405 4.170 0.000 0.000 0.279 48 I C 2.147 178.160 176.117 -0.173 0.000 1.143 48 I CA 0.601 61.805 61.300 -0.160 0.000 0.983 48 I CB -0.149 37.732 38.000 -0.198 0.000 1.558 48 I HN 0.179 nan 8.210 nan 0.000 0.766 49 G N 0.719 109.350 108.800 -0.282 0.000 2.513 49 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 49 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 49 G C 0.526 175.342 174.900 -0.140 0.000 1.160 49 G CA 0.407 45.360 45.100 -0.244 0.000 0.767 49 G HN 0.518 nan 8.290 nan 0.000 0.571 50 Y N 0.380 120.690 120.300 0.017 0.000 3.073 50 Y HA -0.070 4.480 4.550 0.000 0.000 0.343 50 Y C 1.826 177.745 175.900 0.030 0.000 1.274 50 Y CA 0.346 58.464 58.100 0.031 0.000 1.554 50 Y CB 0.560 39.042 38.460 0.037 0.000 1.250 50 Y HN 0.028 nan 8.280 nan 0.000 0.622 51 K N 1.763 122.301 120.400 0.231 0.000 2.380 51 K HA 0.165 4.485 4.320 0.000 0.000 0.200 51 K C 1.206 177.867 176.600 0.101 0.000 1.201 51 K CA 0.707 57.073 56.287 0.132 0.000 0.916 51 K CB 0.823 33.382 32.500 0.099 0.000 1.187 51 K HN 0.880 nan 8.250 nan 0.000 0.498 52 G N -0.120 108.732 108.800 0.086 0.000 2.665 52 G HA2 -0.060 3.900 3.960 0.000 0.000 0.204 52 G HA3 -0.060 3.900 3.960 0.000 0.000 0.204 52 G C 1.023 175.945 174.900 0.038 0.000 1.883 52 G CA 0.432 45.567 45.100 0.058 0.000 0.734 52 G HN 0.141 nan 8.290 nan 0.000 0.811 53 S N 0.600 116.311 115.700 0.019 0.000 2.353 53 S HA -0.166 4.304 4.470 0.000 0.000 0.222 53 S C 2.561 177.141 174.600 -0.034 0.000 1.035 53 S CA 2.053 60.253 58.200 0.001 0.000 1.025 53 S CB -0.399 62.798 63.200 -0.005 0.000 0.902 53 S HN 0.374 nan 8.310 nan 0.000 0.440 54 R N 1.395 121.846 120.500 -0.081 0.000 2.154 54 R HA -0.134 4.206 4.340 0.000 0.000 0.248 54 R C 2.283 178.409 176.300 -0.289 0.000 1.155 54 R CA 1.388 57.336 56.100 -0.252 0.000 0.979 54 R CB -0.961 29.122 30.300 -0.361 0.000 0.869 54 R HN 0.511 nan 8.270 nan 0.000 0.452 55 K N 0.479 120.833 120.400 -0.078 0.000 2.074 55 K HA -0.125 4.195 4.320 0.000 0.000 0.209 55 K C 2.025 178.641 176.600 0.026 0.000 1.048 55 K CA 1.734 58.041 56.287 0.034 0.000 0.926 55 K CB -0.337 32.219 32.500 0.093 0.000 0.713 55 K HN 0.409 nan 8.250 nan 0.000 0.444 56 G N 0.203 109.015 108.800 0.019 0.000 2.920 56 G HA2 -0.098 3.862 3.960 0.000 0.000 0.208 56 G HA3 -0.098 3.862 3.960 0.000 0.000 0.208 56 G C 0.505 175.427 174.900 0.037 0.000 1.159 56 G CA 0.144 45.273 45.100 0.049 0.000 0.784 56 G HN 0.288 nan 8.290 nan 0.000 0.535 57 T N 1.377 115.922 114.554 -0.015 0.000 2.903 57 T HA 0.183 4.533 4.350 0.000 0.000 0.314 57 T C -0.483 174.248 174.700 0.053 0.000 1.078 57 T CA -0.973 61.129 62.100 0.002 0.000 1.114 57 T CB 1.418 70.253 68.868 -0.055 0.000 0.987 57 T HN -0.026 nan 8.240 nan 0.000 0.548 58 P HA -0.101 nan 4.420 nan 0.000 0.220 58 P C 0.980 178.366 177.300 0.143 0.000 1.148 58 P CA 0.971 64.128 63.100 0.096 0.000 0.803 58 P CB -0.077 31.678 31.700 0.090 0.000 0.782 59 Y N 1.834 122.155 120.300 0.035 0.000 2.184 59 Y HA 0.075 4.625 4.550 -0.000 0.000 0.290 59 Y C 2.554 178.542 175.900 0.146 0.000 1.129 59 Y CA 1.267 59.414 58.100 0.079 0.000 1.144 59 Y CB -1.185 37.324 38.460 0.082 0.000 0.995 59 Y HN -0.086 nan 8.280 nan 0.000 0.513 60 A N -0.036 122.851 122.820 0.110 0.000 2.234 60 A HA 0.014 4.334 4.320 0.000 0.000 0.216 60 A C 2.199 179.818 177.584 0.059 0.000 1.167 60 A CA 1.528 53.670 52.037 0.175 0.000 0.698 60 A CB -1.164 17.934 19.000 0.162 0.000 0.779 60 A HN 0.568 nan 8.150 nan 0.000 0.475 61 A N -1.249 121.587 122.820 0.026 0.000 1.924 61 A HA 0.021 4.341 4.320 0.000 0.000 0.211 61 A C 2.075 179.650 177.584 -0.014 0.000 1.198 61 A CA 1.100 53.153 52.037 0.026 0.000 0.657 61 A CB -0.420 18.607 19.000 0.045 0.000 0.852 61 A HN 0.534 nan 8.150 nan 0.000 0.454 62 Q N -0.054 119.723 119.800 -0.039 0.000 2.061 62 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 62 Q C 1.953 177.885 176.000 -0.113 0.000 0.984 62 Q CA 1.676 57.449 55.803 -0.051 0.000 0.846 62 Q CB -0.236 28.496 28.738 -0.011 0.000 0.902 62 Q HN 0.665 nan 8.270 nan 0.000 0.421 63 L N -0.078 121.001 121.223 -0.240 0.000 2.046 63 L HA -0.151 4.189 4.340 0.000 0.000 0.208 63 L C 2.575 179.372 176.870 -0.122 0.000 1.077 63 L CA 0.989 55.693 54.840 -0.227 0.000 0.747 63 L CB -0.660 41.186 42.059 -0.355 0.000 0.896 63 L HN 0.291 nan 8.230 nan 0.000 0.432 64 A N -0.001 122.771 122.820 -0.080 0.000 1.972 64 A HA -0.117 4.203 4.320 0.000 0.000 0.219 64 A C 2.512 180.084 177.584 -0.021 0.000 1.169 64 A CA 1.623 53.638 52.037 -0.037 0.000 0.635 64 A CB -0.513 18.496 19.000 0.015 0.000 0.810 64 A HN 0.410 nan 8.150 nan 0.000 0.446 65 A N 0.006 122.817 122.820 -0.014 0.000 1.841 65 A HA -0.000 4.320 4.320 0.000 0.000 0.214 65 A C 2.143 179.721 177.584 -0.011 0.000 1.195 65 A CA 1.413 53.451 52.037 0.001 0.000 0.611 65 A CB -0.717 18.287 19.000 0.006 0.000 0.835 65 A HN 0.448 nan 8.150 nan 0.000 0.443 66 L N -0.137 121.071 121.223 -0.024 0.000 2.042 66 L HA -0.243 4.097 4.340 0.000 0.000 0.210 66 L C 2.551 179.403 176.870 -0.031 0.000 1.076 66 L CA 1.875 56.701 54.840 -0.023 0.000 0.749 66 L CB -0.720 41.322 42.059 -0.029 0.000 0.893 66 L HN 0.569 nan 8.230 nan 0.000 0.432 67 D N 0.510 120.880 120.400 -0.051 0.000 2.088 67 D HA -0.238 4.402 4.640 0.000 0.000 0.191 67 D C 2.132 178.399 176.300 -0.055 0.000 0.992 67 D CA 1.734 55.695 54.000 -0.064 0.000 0.831 67 D CB 0.200 40.942 40.800 -0.096 0.000 0.973 67 D HN 0.263 nan 8.370 nan 0.000 0.447 68 A N 1.111 123.902 122.820 -0.048 0.000 1.958 68 A HA -0.167 4.153 4.320 0.000 0.000 0.221 68 A C 2.449 180.025 177.584 -0.013 0.000 1.178 68 A CA 2.951 54.971 52.037 -0.028 0.000 0.642 68 A CB -0.908 18.101 19.000 0.016 0.000 0.816 68 A HN 0.437 nan 8.150 nan 0.000 0.453 69 A N -0.424 122.392 122.820 -0.007 0.000 1.873 69 A HA -0.119 4.201 4.320 0.000 0.000 0.215 69 A C 2.085 179.672 177.584 0.005 0.000 1.186 69 A CA 1.748 53.786 52.037 0.002 0.000 0.616 69 A CB -0.441 18.561 19.000 0.003 0.000 0.823 69 A HN 0.559 nan 8.150 nan 0.000 0.442 70 K N 0.179 120.577 120.400 -0.004 0.000 1.987 70 K HA -0.195 4.125 4.320 0.000 0.000 0.216 70 K C 2.005 178.616 176.600 0.018 0.000 1.051 70 K CA 1.937 58.225 56.287 0.002 0.000 0.942 70 K CB -0.300 32.193 32.500 -0.012 0.000 0.722 70 K HN 0.399 nan 8.250 nan 0.000 0.444 71 K N 0.449 120.853 120.400 0.006 0.000 2.173 71 K HA -0.199 4.121 4.320 0.000 0.000 0.207 71 K C 2.188 178.839 176.600 0.085 0.000 1.046 71 K CA 1.422 57.731 56.287 0.036 0.000 0.929 71 K CB -0.243 32.249 32.500 -0.013 0.000 0.720 71 K HN 0.230 nan 8.250 nan 0.000 0.453 72 A N 1.182 124.025 122.820 0.037 0.000 1.929 72 A HA -0.108 4.212 4.320 0.000 0.000 0.216 72 A C 2.117 179.760 177.584 0.099 0.000 1.176 72 A CA 1.063 53.123 52.037 0.039 0.000 0.628 72 A CB -0.259 18.745 19.000 0.006 0.000 0.816 72 A HN 0.099 nan 8.150 nan 0.000 0.444 73 M N -0.122 119.521 119.600 0.072 0.000 2.065 73 M HA -0.154 4.326 4.480 0.000 0.000 0.259 73 M C 2.516 178.869 176.300 0.088 0.000 1.069 73 M CA 1.767 57.106 55.300 0.065 0.000 1.110 73 M CB -1.599 31.024 32.600 0.039 0.000 1.328 73 M HN 0.456 nan 8.290 nan 0.000 0.405 74 A N -0.984 121.892 122.820 0.093 0.000 2.093 74 A HA -0.212 4.108 4.320 0.000 0.000 0.222 74 A C 1.850 179.482 177.584 0.079 0.000 1.162 74 A CA 1.496 53.577 52.037 0.074 0.000 0.655 74 A CB -1.064 17.978 19.000 0.070 0.000 0.805 74 A HN 0.531 nan 8.150 nan 0.000 0.461 75 Y N -1.392 118.911 120.300 0.004 0.000 2.511 75 Y HA 0.301 4.851 4.550 0.000 0.000 0.279 75 Y C 1.930 177.836 175.900 0.009 0.000 1.157 75 Y CA 0.625 58.730 58.100 0.008 0.000 1.300 75 Y CB 0.354 38.823 38.460 0.015 0.000 1.052 75 Y HN 0.467 nan 8.280 nan 0.000 0.529 76 G N -1.255 107.623 108.800 0.131 0.000 2.201 76 G HA2 -0.225 3.735 3.960 0.000 0.000 0.212 76 G HA3 -0.225 3.735 3.960 0.000 0.000 0.212 76 G C 0.380 175.325 174.900 0.076 0.000 0.994 76 G CA -0.278 44.869 45.100 0.078 0.000 0.644 76 G HN -0.001 nan 8.290 nan 0.000 0.508 77 M N 0.505 120.163 119.600 0.096 0.000 2.245 77 M HA 0.154 4.634 4.480 0.000 0.000 0.335 77 M C 1.372 177.698 176.300 0.043 0.000 1.155 77 M CA 1.371 56.709 55.300 0.064 0.000 1.055 77 M CB 0.575 33.209 32.600 0.057 0.000 1.670 77 M HN 0.539 nan 8.290 nan 0.000 0.447 78 Q N 0.476 120.295 119.800 0.031 0.000 2.286 78 Q HA 0.124 4.464 4.340 0.000 0.000 0.243 78 Q C -0.032 175.978 176.000 0.016 0.000 0.752 78 Q CA -0.012 55.804 55.803 0.022 0.000 0.950 78 Q CB 0.971 29.721 28.738 0.020 0.000 1.253 78 Q HN 0.750 nan 8.270 nan 0.000 0.492 79 S N 0.679 116.388 115.700 0.015 0.000 2.513 79 S HA 0.716 5.186 4.470 0.000 0.000 0.299 79 S C -0.805 173.798 174.600 0.006 0.000 1.087 79 S CA -0.484 57.721 58.200 0.008 0.000 1.012 79 S CB 1.590 64.795 63.200 0.007 0.000 1.044 79 S HN 0.038 nan 8.310 nan 0.000 0.485 80 V N 2.782 122.695 119.914 -0.002 0.000 3.114 80 V HA 0.575 4.695 4.120 0.000 0.000 0.308 80 V C -1.561 174.517 176.094 -0.026 0.000 1.168 80 V CA -1.061 61.233 62.300 -0.010 0.000 1.015 80 V CB 2.377 34.195 31.823 -0.008 0.000 1.050 80 V HN 0.889 nan 8.190 nan 0.000 0.433 81 D N 0.942 121.314 120.400 -0.047 0.000 2.481 81 D HA 0.581 5.221 4.640 0.000 0.000 0.246 81 D C -0.595 175.634 176.300 -0.118 0.000 1.109 81 D CA -0.216 53.740 54.000 -0.073 0.000 0.845 81 D CB 2.031 42.783 40.800 -0.079 0.000 1.160 81 D HN 0.376 nan 8.370 nan 0.000 0.534 82 V N 2.952 122.805 119.914 -0.102 0.000 2.546 82 V HA 0.412 4.532 4.120 0.000 0.000 0.284 82 V C 0.328 176.322 176.094 -0.166 0.000 1.050 82 V CA -0.504 61.725 62.300 -0.118 0.000 0.981 82 V CB 1.007 32.792 31.823 -0.064 0.000 0.990 82 V HN 0.466 nan 8.190 nan 0.000 0.474 83 I N 4.631 125.066 120.570 -0.225 0.000 2.521 83 I HA 0.301 4.471 4.170 0.000 0.000 0.277 83 I C -0.394 175.664 176.117 -0.098 0.000 1.054 83 I CA -0.461 60.699 61.300 -0.233 0.000 1.117 83 I CB 1.613 39.295 38.000 -0.530 0.000 1.217 83 I HN 0.315 nan 8.210 nan 0.000 0.469 84 V N 6.015 125.894 119.914 -0.058 0.000 2.614 84 V HA 0.422 4.542 4.120 0.000 0.000 0.291 84 V C 0.389 176.469 176.094 -0.024 0.000 1.049 84 V CA -0.320 61.963 62.300 -0.029 0.000 1.038 84 V CB 0.927 32.729 31.823 -0.035 0.000 0.980 84 V HN 0.646 nan 8.190 nan 0.000 0.481 85 R N 2.544 123.026 120.500 -0.030 0.000 2.515 85 R HA 0.601 4.941 4.340 0.000 0.000 0.291 85 R C -0.007 176.195 176.300 -0.164 0.000 1.046 85 R CA -0.046 56.019 56.100 -0.058 0.000 0.914 85 R CB 2.010 32.315 30.300 0.008 0.000 1.191 85 R HN 1.212 nan 8.270 nan 0.000 0.435 86 G N 1.420 110.121 108.800 -0.166 0.000 2.692 86 G HA2 -0.201 3.759 3.960 0.000 0.000 0.686 86 G HA3 -0.201 3.759 3.960 0.000 0.000 0.686 86 G C -0.719 174.043 174.900 -0.230 0.000 1.243 86 G CA -0.964 43.994 45.100 -0.235 0.000 0.782 86 G HN 0.423 nan 8.290 nan 0.000 0.625 87 T N 0.745 115.125 114.554 -0.289 0.000 2.867 87 T HA 0.902 5.252 4.350 0.000 0.000 0.282 87 T C 0.705 175.022 174.700 -0.639 0.000 1.000 87 T CA 0.638 62.545 62.100 -0.323 0.000 1.042 87 T CB 1.686 70.413 68.868 -0.236 0.000 0.973 87 T HN 2.167 nan 8.240 nan 0.000 0.465 88 G N 0.395 108.908 108.800 -0.479 0.000 2.377 88 G HA2 0.556 4.516 3.960 0.000 0.000 0.297 88 G HA3 0.556 4.516 3.960 0.000 0.000 0.297 88 G C -0.955 173.925 174.900 -0.032 0.000 1.547 88 G CA -0.447 44.362 45.100 -0.484 0.000 0.833 88 G HN 0.879 nan 8.290 nan 0.000 0.583 89 A N -0.591 122.325 122.820 0.160 0.000 2.507 89 A HA 0.620 4.940 4.320 0.000 0.000 0.235 89 A C 1.786 179.411 177.584 0.067 0.000 1.070 89 A CA 1.618 53.733 52.037 0.130 0.000 0.768 89 A CB -0.024 19.062 19.000 0.144 0.000 1.011 89 A HN 2.905 nan 8.150 nan 0.000 0.502 90 G N 0.374 109.209 108.800 0.059 0.000 2.179 90 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 90 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 90 G C 1.175 176.092 174.900 0.029 0.000 0.977 90 G CA 1.011 46.140 45.100 0.049 0.000 0.641 90 G HN 0.990 nan 8.290 nan 0.000 0.533 91 R N 0.319 120.826 120.500 0.011 0.000 2.060 91 R HA 0.030 4.370 4.340 0.000 0.000 0.225 91 R C 2.149 178.452 176.300 0.005 0.000 1.155 91 R CA 1.672 57.767 56.100 -0.007 0.000 0.930 91 R CB -0.353 29.926 30.300 -0.036 0.000 0.829 91 R HN 0.257 nan 8.270 nan 0.000 0.433 92 E N 0.432 120.638 120.200 0.010 0.000 2.333 92 E HA -0.147 4.203 4.350 0.000 0.000 0.198 92 E C 1.901 178.514 176.600 0.022 0.000 1.007 92 E CA 0.847 57.255 56.400 0.013 0.000 0.845 92 E CB 0.106 29.816 29.700 0.016 0.000 0.766 92 E HN 0.277 nan 8.360 nan 0.000 0.507 93 Q N -0.609 119.209 119.800 0.030 0.000 2.033 93 Q HA 0.030 4.370 4.340 0.000 0.000 0.196 93 Q C 2.143 178.162 176.000 0.032 0.000 0.970 93 Q CA 1.336 57.162 55.803 0.039 0.000 0.828 93 Q CB -0.560 28.211 28.738 0.055 0.000 0.895 93 Q HN 0.317 nan 8.270 nan 0.000 0.440 94 A N 1.331 124.168 122.820 0.028 0.000 1.903 94 A HA -0.235 4.085 4.320 0.000 0.000 0.219 94 A C 2.189 179.784 177.584 0.018 0.000 1.191 94 A CA 1.777 53.828 52.037 0.024 0.000 0.638 94 A CB -0.982 18.035 19.000 0.028 0.000 0.823 94 A HN 0.401 nan 8.150 nan 0.000 0.451 95 I N -1.229 119.349 120.570 0.014 0.000 2.118 95 I HA -0.329 3.841 4.170 0.000 0.000 0.241 95 I C 2.817 178.941 176.117 0.010 0.000 1.070 95 I CA 1.992 63.297 61.300 0.008 0.000 1.327 95 I CB -0.416 37.585 38.000 0.002 0.000 1.034 95 I HN 0.302 nan 8.210 nan 0.000 0.405 96 R N 0.678 121.188 120.500 0.016 0.000 2.096 96 R HA -0.095 4.245 4.340 0.000 0.000 0.235 96 R C 2.474 178.786 176.300 0.019 0.000 1.127 96 R CA 1.353 57.464 56.100 0.018 0.000 0.968 96 R CB -0.494 29.821 30.300 0.025 0.000 0.861 96 R HN 0.393 nan 8.270 nan 0.000 0.440 97 A N 1.103 123.936 122.820 0.021 0.000 1.908 97 A HA -0.160 4.160 4.320 0.000 0.000 0.218 97 A C 2.117 179.708 177.584 0.012 0.000 1.181 97 A CA 1.262 53.310 52.037 0.018 0.000 0.627 97 A CB -0.556 18.451 19.000 0.012 0.000 0.818 97 A HN 0.189 nan 8.150 nan 0.000 0.445 98 L N -1.169 120.061 121.223 0.011 0.000 2.005 98 L HA -0.244 4.096 4.340 0.000 0.000 0.207 98 L C 2.914 179.789 176.870 0.007 0.000 1.072 98 L CA 1.664 56.509 54.840 0.008 0.000 0.744 98 L CB -0.820 41.243 42.059 0.006 0.000 0.895 98 L HN 0.485 nan 8.230 nan 0.000 0.433 99 Q N -0.197 119.607 119.800 0.006 0.000 2.197 99 Q HA -0.259 4.081 4.340 0.000 0.000 0.211 99 Q C 1.783 177.788 176.000 0.008 0.000 0.993 99 Q CA 1.782 57.589 55.803 0.006 0.000 0.883 99 Q CB -0.293 28.449 28.738 0.006 0.000 0.916 99 Q HN 0.601 nan 8.270 nan 0.000 0.418 100 A N 0.850 123.677 122.820 0.011 0.000 3.707 100 A HA 0.164 4.484 4.320 0.000 0.000 0.150 100 A C 0.803 178.393 177.584 0.010 0.000 1.404 100 A CA 0.580 52.624 52.037 0.012 0.000 0.977 100 A CB -0.912 18.097 19.000 0.016 0.000 1.174 100 A HN 0.600 nan 8.150 nan 0.000 0.547 101 S N -2.750 112.956 115.700 0.010 0.000 3.018 101 S HA -0.080 4.390 4.470 0.000 0.000 0.636 101 S C 0.928 175.533 174.600 0.009 0.000 2.973 101 S CA 1.038 59.243 58.200 0.008 0.000 3.169 101 S CB -1.457 61.747 63.200 0.007 0.000 0.332 101 S HN 2.191 nan 8.310 nan 0.000 1.796 102 G N -0.085 108.721 108.800 0.009 0.000 3.042 102 G HA2 0.467 4.427 3.960 0.000 0.000 0.212 102 G HA3 0.467 4.427 3.960 0.000 0.000 0.212 102 G C 0.341 175.248 174.900 0.012 0.000 1.166 102 G CA 0.049 45.155 45.100 0.011 0.000 0.767 102 G HN 0.668 nan 8.290 nan 0.000 0.546 103 L N 0.046 121.275 121.223 0.011 0.000 2.360 103 L HA 0.447 4.787 4.340 0.000 0.000 0.271 103 L C 0.144 177.018 176.870 0.007 0.000 1.057 103 L CA -0.750 54.096 54.840 0.010 0.000 0.803 103 L CB 1.924 43.989 42.059 0.010 0.000 1.207 103 L HN 0.039 nan 8.230 nan 0.000 0.445 104 Q N 1.358 121.162 119.800 0.006 0.000 2.290 104 Q HA 0.385 4.725 4.340 0.000 0.000 0.259 104 Q C -1.385 174.615 176.000 -0.001 0.000 0.941 104 Q CA -0.700 55.105 55.803 0.003 0.000 0.912 104 Q CB 1.900 30.640 28.738 0.004 0.000 1.244 104 Q HN 0.450 nan 8.270 nan 0.000 0.441 105 V N 6.289 126.201 119.914 -0.003 0.000 2.322 105 V HA 0.071 4.191 4.120 0.000 0.000 0.258 105 V C 0.874 176.961 176.094 -0.011 0.000 1.074 105 V CA -0.425 61.869 62.300 -0.009 0.000 0.909 105 V CB 0.596 32.413 31.823 -0.009 0.000 1.090 105 V HN 0.800 nan 8.190 nan 0.000 0.486 106 K N 2.734 123.125 120.400 -0.014 0.000 2.026 106 K HA -0.039 4.281 4.320 0.000 0.000 0.208 106 K C 0.957 177.546 176.600 -0.019 0.000 1.048 106 K CA 1.374 57.652 56.287 -0.014 0.000 0.929 106 K CB -0.013 32.478 32.500 -0.015 0.000 0.713 106 K HN 0.803 nan 8.250 nan 0.000 0.439 107 S N -0.939 114.744 115.700 -0.027 0.000 2.596 107 S HA 0.630 5.100 4.470 0.000 0.000 0.270 107 S C -0.744 173.831 174.600 -0.041 0.000 1.155 107 S CA -1.084 57.097 58.200 -0.031 0.000 0.827 107 S CB 1.613 64.793 63.200 -0.032 0.000 1.130 107 S HN 0.047 nan 8.310 nan 0.000 0.467 108 I N 1.445 121.992 120.570 -0.037 0.000 2.498 108 I HA 0.670 4.840 4.170 0.000 0.000 0.290 108 I C -1.246 174.845 176.117 -0.044 0.000 1.032 108 I CA -1.031 60.244 61.300 -0.043 0.000 1.073 108 I CB 2.125 40.107 38.000 -0.030 0.000 1.251 108 I HN 0.515 nan 8.210 nan 0.000 0.426 109 V N 4.276 124.155 119.914 -0.058 0.000 2.686 109 V HA 0.284 4.404 4.120 0.000 0.000 0.306 109 V C -0.755 175.309 176.094 -0.049 0.000 1.065 109 V CA -0.671 61.598 62.300 -0.052 0.000 0.894 109 V CB 2.427 34.213 31.823 -0.062 0.000 1.004 109 V HN 0.683 nan 8.190 nan 0.000 0.424 110 D N 2.909 123.288 120.400 -0.034 0.000 2.313 110 D HA 0.248 4.888 4.640 0.000 0.000 0.239 110 D C -0.598 175.689 176.300 -0.022 0.000 1.142 110 D CA 0.116 54.099 54.000 -0.029 0.000 0.847 110 D CB 1.757 42.543 40.800 -0.023 0.000 1.082 110 D HN 0.732 nan 8.370 nan 0.000 0.480 111 D N 2.527 122.916 120.400 -0.019 0.000 2.819 111 D HA 0.092 4.732 4.640 0.000 0.000 0.326 111 D C -0.633 175.668 176.300 0.001 0.000 1.408 111 D CA -0.287 53.711 54.000 -0.003 0.000 0.811 111 D CB 0.401 41.205 40.800 0.006 0.000 1.148 111 D HN 0.127 nan 8.370 nan 0.000 0.457 112 T N 2.703 117.248 114.554 -0.016 0.000 2.928 112 T HA 0.203 4.553 4.350 0.000 0.000 0.305 112 T C -2.106 172.580 174.700 -0.023 0.000 1.035 112 T CA -0.702 61.380 62.100 -0.031 0.000 1.145 112 T CB 1.013 69.849 68.868 -0.053 0.000 0.963 112 T HN 0.213 nan 8.240 nan 0.000 0.545 113 P HA 0.384 nan 4.420 nan 0.000 0.276 113 P C -1.077 176.198 177.300 -0.042 0.000 1.230 113 P CA -0.406 62.672 63.100 -0.036 0.000 0.776 113 P CB 1.027 32.702 31.700 -0.041 0.000 0.888 114 V N 4.720 124.612 119.914 -0.035 0.000 2.668 114 V HA 0.449 4.569 4.120 0.000 0.000 0.304 114 V C -2.701 173.373 176.094 -0.032 0.000 1.071 114 V CA -2.077 60.216 62.300 -0.011 0.000 0.894 114 V CB 1.815 33.666 31.823 0.046 0.000 1.008 114 V HN 0.437 nan 8.190 nan 0.000 0.425 115 P HA 0.452 nan 4.420 nan 0.000 0.275 115 P C -0.810 176.552 177.300 0.103 0.000 1.228 115 P CA -0.186 62.882 63.100 -0.054 0.000 0.786 115 P CB 0.300 31.980 31.700 -0.033 0.000 0.927 116 H N 1.879 120.941 119.070 -0.013 0.000 2.672 116 H HA 0.217 4.773 4.556 0.000 0.000 0.262 116 H C -0.197 175.127 175.328 -0.008 0.000 1.577 116 H CA -0.613 55.430 56.048 -0.009 0.000 1.183 116 H CB -1.608 28.149 29.762 -0.008 0.000 1.546 116 H HN 0.483 nan 8.280 nan 0.000 0.502 117 N N 0.207 118.968 118.700 0.101 0.000 2.422 117 N HA -0.153 4.587 4.740 0.000 0.000 0.289 117 N C 0.598 176.128 175.510 0.035 0.000 1.385 117 N CA 0.426 53.507 53.050 0.051 0.000 0.639 117 N CB -0.285 38.229 38.487 0.044 0.000 0.914 117 N HN 0.712 nan 8.380 nan 0.000 0.516 118 G N 0.288 109.096 108.800 0.013 0.000 2.798 118 G HA2 0.173 4.133 3.960 0.000 0.000 0.202 118 G HA3 0.173 4.133 3.960 0.000 0.000 0.202 118 G C 0.071 174.970 174.900 -0.001 0.000 1.149 118 G CA 0.319 45.420 45.100 0.002 0.000 0.713 118 G HN 0.546 nan 8.290 nan 0.000 0.749 119 C N 1.475 120.770 119.300 -0.008 0.000 2.341 119 C HA 0.672 5.132 4.460 0.000 0.000 0.338 119 C C 0.706 175.698 174.990 0.004 0.000 1.257 119 C CA -0.945 58.070 59.018 -0.005 0.000 1.883 119 C CB 0.926 28.659 27.740 -0.013 0.000 2.334 119 C HN 0.536 nan 8.230 nan 0.000 0.524 120 R N 4.421 124.929 120.500 0.013 0.000 2.404 120 R HA 0.195 4.535 4.340 0.000 0.000 0.315 120 R C -1.859 174.462 176.300 0.036 0.000 1.032 120 R CA -0.415 55.699 56.100 0.024 0.000 0.992 120 R CB 0.253 30.569 30.300 0.026 0.000 0.959 120 R HN 0.570 nan 8.270 nan 0.000 0.428 121 P HA 0.052 nan 4.420 nan 0.000 0.272 121 P C -1.080 176.299 177.300 0.132 0.000 1.230 121 P CA -0.289 62.863 63.100 0.087 0.000 0.788 121 P CB 0.575 32.340 31.700 0.108 0.000 0.949 122 K N 0.646 121.165 120.400 0.198 0.000 2.219 122 K HA 0.115 4.435 4.320 0.000 0.000 0.258 122 K C 1.250 177.936 176.600 0.144 0.000 1.008 122 K CA -0.693 55.691 56.287 0.161 0.000 0.928 122 K CB 0.750 33.356 32.500 0.177 0.000 0.983 122 K HN 0.243 nan 8.250 nan 0.000 0.484 123 K N 1.148 121.586 120.400 0.063 0.000 2.071 123 K HA -0.292 4.028 4.320 0.000 0.000 0.217 123 K C 1.798 178.380 176.600 -0.030 0.000 1.054 123 K CA 1.831 58.130 56.287 0.020 0.000 0.937 123 K CB -0.032 32.466 32.500 -0.003 0.000 0.719 123 K HN 0.503 nan 8.250 nan 0.000 0.454 124 K N -0.244 120.085 120.400 -0.119 0.000 2.148 124 K HA -0.207 4.113 4.320 0.000 0.000 0.213 124 K C 1.682 178.004 176.600 -0.464 0.000 1.050 124 K CA 2.002 58.058 56.287 -0.385 0.000 0.932 124 K CB -0.302 31.786 32.500 -0.688 0.000 0.717 124 K HN 0.296 nan 8.250 nan 0.000 0.462 125 F N 0.076 120.037 119.950 0.019 0.000 2.661 125 F HA 0.221 4.748 4.527 -0.000 0.000 0.306 125 F C 1.077 176.888 175.800 0.018 0.000 1.094 125 F CA -0.474 57.539 58.000 0.022 0.000 1.254 125 F CB 0.255 39.272 39.000 0.027 0.000 1.040 125 F HN -0.246 nan 8.300 nan 0.000 0.562 126 R N 1.230 121.818 120.500 0.147 0.000 2.738 126 R HA 0.272 4.612 4.340 0.000 0.000 0.275 126 R C -0.141 176.200 176.300 0.068 0.000 1.121 126 R CA -0.518 55.641 56.100 0.098 0.000 1.207 126 R CB 0.288 30.627 30.300 0.065 0.000 1.141 126 R HN -0.099 nan 8.270 nan 0.000 0.571 127 K N -0.928 119.503 120.400 0.052 0.000 6.165 127 K HA -0.159 4.161 4.320 0.000 0.000 0.850 127 K C -1.035 175.591 176.600 0.043 0.000 2.178 127 K CA 0.796 57.105 56.287 0.038 0.000 1.624 127 K CB -1.153 31.363 32.500 0.026 0.000 2.431 127 K HN 0.960 nan 8.250 nan 0.000 0.245 128 A N 1.273 124.114 122.820 0.036 0.000 5.972 128 A HA 0.765 5.085 4.320 0.000 0.000 0.138 128 A C -0.359 177.241 177.584 0.027 0.000 0.987 128 A CA 1.270 53.329 52.037 0.036 0.000 1.278 128 A CB -0.280 18.749 19.000 0.047 0.000 2.349 128 A HN 2.232 nan 8.150 nan 0.000 1.122 129 S N 0.000 115.716 115.700 0.026 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.212 58.200 0.020 0.000 1.107 129 S CB 0.000 63.211 63.200 0.019 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517