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 3i1o_1_K DATA FIRST_RESID 12 DATA SEQUENCE RKQVSDGVAH IHASFNNTIV TITDRQGNAL GWATAGGSGF RGSRKSTPFA DATA SEQUENCE AQVAAERCAD AVKEYGIKNL EVMVKGPGPG RESTIRALNA AGFRITNITD DATA SEQUENCE VTPIPHNGCR PPKKRRV 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.332 176.300 0.054 0.000 0.893 12 R CA 0.000 56.185 56.100 0.142 0.000 0.921 12 R CB 0.000 30.354 30.300 0.090 0.000 0.687 13 K N 1.025 121.413 120.400 -0.020 0.000 2.305 13 K HA 0.137 4.457 4.320 -0.000 0.000 0.199 13 K C -0.344 176.206 176.600 -0.084 0.000 1.047 13 K CA 0.249 56.478 56.287 -0.097 0.000 0.976 13 K CB 0.222 32.599 32.500 -0.205 0.000 0.765 13 K HN 0.114 nan 8.250 nan 0.000 0.474 14 Q N 0.345 120.115 119.800 -0.050 0.000 2.857 14 Q HA -0.173 4.167 4.340 -0.000 0.000 0.120 14 Q C 0.427 176.391 176.000 -0.059 0.000 1.512 14 Q CA 0.006 55.803 55.803 -0.010 0.000 0.484 14 Q CB -0.500 28.246 28.738 0.014 0.000 0.656 14 Q HN 0.117 nan 8.270 nan 0.000 0.318 15 V N 0.466 120.340 119.914 -0.067 0.000 2.685 15 V HA -0.132 3.988 4.120 -0.000 0.000 0.244 15 V C 1.506 177.568 176.094 -0.053 0.000 1.054 15 V CA 1.262 63.517 62.300 -0.076 0.000 1.076 15 V CB 0.139 31.907 31.823 -0.090 0.000 0.725 15 V HN 0.955 nan 8.190 nan 0.000 0.467 16 S N -1.186 114.485 115.700 -0.050 0.000 1.619 16 S HA -0.240 4.230 4.470 -0.000 0.000 0.235 16 S C 0.435 174.995 174.600 -0.067 0.000 0.805 16 S CA 1.871 60.038 58.200 -0.055 0.000 1.403 16 S CB -0.933 62.244 63.200 -0.038 0.000 1.782 16 S HN 0.641 nan 8.310 nan 0.000 0.524 17 D N 1.987 122.355 120.400 -0.053 0.000 2.427 17 D HA 0.630 5.270 4.640 -0.000 0.000 0.226 17 D C 0.351 176.626 176.300 -0.043 0.000 1.076 17 D CA 0.786 54.757 54.000 -0.047 0.000 0.849 17 D CB 1.189 41.970 40.800 -0.032 0.000 1.052 17 D HN 0.486 nan 8.370 nan 0.000 0.515 18 G N 0.338 109.109 108.800 -0.049 0.000 3.251 18 G HA2 0.669 4.629 3.960 -0.000 0.000 0.248 18 G HA3 0.669 4.629 3.960 -0.000 0.000 0.248 18 G C -1.105 173.792 174.900 -0.005 0.000 1.320 18 G CA -0.406 44.680 45.100 -0.025 0.000 0.982 18 G HN 0.293 nan 8.290 nan 0.000 0.575 19 V N -0.345 119.586 119.914 0.027 0.000 2.841 19 V HA 0.706 4.826 4.120 -0.000 0.000 0.310 19 V C -0.450 175.682 176.094 0.063 0.000 1.090 19 V CA -0.577 61.737 62.300 0.023 0.000 0.930 19 V CB 1.890 33.733 31.823 0.033 0.000 1.014 19 V HN 1.242 nan 8.190 nan 0.000 0.425 20 A N 3.053 125.884 122.820 0.018 0.000 2.399 20 A HA 0.593 4.913 4.320 -0.000 0.000 0.327 20 A C -0.459 177.128 177.584 0.004 0.000 1.367 20 A CA -0.448 51.634 52.037 0.075 0.000 0.842 20 A CB -0.006 19.061 19.000 0.111 0.000 1.142 20 A HN 0.855 nan 8.150 nan 0.000 0.495 21 H N 2.353 121.476 119.070 0.089 0.000 2.668 21 H HA 0.314 4.870 4.556 -0.000 0.000 0.303 21 H C -0.922 174.453 175.328 0.079 0.000 1.074 21 H CA 0.239 56.332 56.048 0.075 0.000 1.406 21 H CB 1.184 30.990 29.762 0.073 0.000 1.442 21 H HN 0.433 nan 8.280 nan 0.000 0.482 22 I N 3.235 123.901 120.570 0.160 0.000 2.362 22 I HA 0.022 4.192 4.170 -0.000 0.000 0.289 22 I C 0.322 176.516 176.117 0.128 0.000 0.994 22 I CA -0.452 60.918 61.300 0.118 0.000 1.158 22 I CB 0.901 38.929 38.000 0.047 0.000 1.315 22 I HN 0.542 nan 8.210 nan 0.000 0.451 23 H N 6.062 125.151 119.070 0.031 0.000 2.556 23 H HA 0.663 5.219 4.556 0.000 0.000 0.240 23 H C -0.233 175.079 175.328 -0.027 0.000 1.543 23 H CA -0.518 55.529 56.048 -0.002 0.000 1.287 23 H CB 0.539 30.291 29.762 -0.016 0.000 1.529 23 H HN 0.641 nan 8.280 nan 0.000 0.553 24 A N 3.911 126.639 122.820 -0.154 0.000 2.805 24 A HA 0.295 4.615 4.320 -0.000 0.000 0.301 24 A C 0.735 178.170 177.584 -0.248 0.000 1.557 24 A CA 0.048 51.998 52.037 -0.145 0.000 1.254 24 A CB -0.754 18.167 19.000 -0.132 0.000 1.114 24 A HN 0.756 nan 8.150 nan 0.000 0.553 25 S N 1.564 117.177 115.700 -0.146 0.000 2.625 25 S HA 0.463 4.933 4.470 -0.000 0.000 0.262 25 S C 0.756 175.283 174.600 -0.122 0.000 1.223 25 S CA -0.014 58.104 58.200 -0.136 0.000 0.993 25 S CB 0.109 63.346 63.200 0.063 0.000 1.051 25 S HN 0.472 nan 8.310 nan 0.000 0.562 26 F N 1.265 121.212 119.950 -0.006 0.000 2.416 26 F HA 0.166 4.693 4.527 -0.000 0.000 0.296 26 F C 1.733 177.536 175.800 0.005 0.000 1.099 26 F CA 0.757 58.755 58.000 -0.004 0.000 1.427 26 F CB 0.023 39.022 39.000 -0.003 0.000 1.079 26 F HN 0.760 nan 8.300 nan 0.000 0.536 27 N N -2.001 116.818 118.700 0.199 0.000 2.241 27 N HA 0.161 4.901 4.740 -0.000 0.000 0.238 27 N C -0.552 175.011 175.510 0.088 0.000 1.244 27 N CA -0.287 52.839 53.050 0.125 0.000 0.880 27 N CB 0.459 39.010 38.487 0.106 0.000 1.179 27 N HN 0.000 nan 8.380 nan 0.000 0.513 28 N N -0.549 118.199 118.700 0.080 0.000 3.322 28 N HA 0.283 5.023 4.740 -0.000 0.000 0.233 28 N C -2.135 173.412 175.510 0.061 0.000 1.399 28 N CA -0.167 52.920 53.050 0.063 0.000 0.894 28 N CB 1.767 40.294 38.487 0.067 0.000 1.440 28 N HN 0.013 nan 8.380 nan 0.000 0.503 29 T N 1.364 115.947 114.554 0.048 0.000 2.893 29 T HA 0.675 5.025 4.350 -0.000 0.000 0.293 29 T C -0.687 174.057 174.700 0.073 0.000 1.027 29 T CA -0.354 61.777 62.100 0.052 0.000 0.988 29 T CB 0.786 69.658 68.868 0.006 0.000 1.043 29 T HN 0.352 nan 8.240 nan 0.000 0.461 30 I N 2.390 123.023 120.570 0.105 0.000 2.478 30 I HA 0.451 4.621 4.170 -0.000 0.000 0.287 30 I C -1.022 175.171 176.117 0.127 0.000 1.042 30 I CA -0.970 60.388 61.300 0.096 0.000 1.067 30 I CB 2.094 40.108 38.000 0.022 0.000 1.233 30 I HN 0.285 nan 8.210 nan 0.000 0.431 31 V N 4.968 124.972 119.914 0.150 0.000 2.350 31 V HA 0.407 4.527 4.120 -0.000 0.000 0.285 31 V C -0.130 176.107 176.094 0.239 0.000 1.014 31 V CA -0.365 62.037 62.300 0.169 0.000 0.831 31 V CB 1.613 33.513 31.823 0.129 0.000 1.000 31 V HN 0.694 nan 8.190 nan 0.000 0.433 32 T N 6.456 121.155 114.554 0.241 0.000 2.791 32 T HA 0.552 4.902 4.350 -0.000 0.000 0.288 32 T C -0.137 174.721 174.700 0.264 0.000 0.999 32 T CA -0.287 61.984 62.100 0.285 0.000 0.952 32 T CB 0.697 69.690 68.868 0.209 0.000 0.938 32 T HN 0.370 nan 8.240 nan 0.000 0.444 33 I N 3.142 123.860 120.570 0.247 0.000 2.395 33 I HA 0.538 4.708 4.170 -0.000 0.000 0.289 33 I C 0.677 176.918 176.117 0.206 0.000 1.023 33 I CA -0.404 61.028 61.300 0.221 0.000 1.350 33 I CB 0.821 38.954 38.000 0.222 0.000 1.409 33 I HN 0.549 nan 8.210 nan 0.000 0.507 34 T N 3.494 118.159 114.554 0.186 0.000 2.868 34 T HA 0.368 4.718 4.350 -0.000 0.000 0.306 34 T C -0.884 173.880 174.700 0.106 0.000 1.224 34 T CA -0.705 61.489 62.100 0.157 0.000 1.012 34 T CB 1.725 70.699 68.868 0.177 0.000 1.221 34 T HN 0.706 nan 8.240 nan 0.000 0.499 35 D N 1.627 122.065 120.400 0.063 0.000 2.363 35 D HA 0.126 4.766 4.640 -0.000 0.000 0.240 35 D C 1.527 177.849 176.300 0.036 0.000 1.236 35 D CA -0.525 53.489 54.000 0.022 0.000 0.927 35 D CB 0.492 41.281 40.800 -0.018 0.000 1.150 35 D HN 0.784 nan 8.370 nan 0.000 0.458 36 R N -0.348 120.161 120.500 0.015 0.000 2.249 36 R HA -0.158 4.182 4.340 -0.000 0.000 0.230 36 R C 0.675 176.992 176.300 0.027 0.000 1.121 36 R CA 0.849 56.960 56.100 0.019 0.000 0.997 36 R CB -0.589 29.713 30.300 0.003 0.000 0.867 36 R HN 0.395 nan 8.270 nan 0.000 0.465 37 Q N 0.871 120.683 119.800 0.020 0.000 2.282 37 Q HA 0.105 4.445 4.340 -0.000 0.000 0.205 37 Q C 0.663 176.681 176.000 0.031 0.000 0.915 37 Q CA 0.618 56.431 55.803 0.017 0.000 0.949 37 Q CB 0.676 29.415 28.738 0.001 0.000 1.035 37 Q HN 0.648 nan 8.270 nan 0.000 0.484 38 G N 2.615 111.450 108.800 0.058 0.000 2.321 38 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.287 38 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.287 38 G C -0.054 174.869 174.900 0.038 0.000 1.018 38 G CA 0.447 45.589 45.100 0.070 0.000 0.855 38 G HN 0.379 nan 8.290 nan 0.000 0.507 39 N N 0.301 119.026 118.700 0.042 0.000 2.443 39 N HA 0.597 5.337 4.740 -0.000 0.000 0.269 39 N C 0.624 176.169 175.510 0.057 0.000 0.985 39 N CA 0.273 53.343 53.050 0.032 0.000 0.921 39 N CB 1.294 39.788 38.487 0.013 0.000 1.195 39 N HN 0.592 nan 8.380 nan 0.000 0.492 40 A N 3.437 126.300 122.820 0.071 0.000 2.615 40 A HA 0.083 4.403 4.320 -0.000 0.000 0.230 40 A C 0.916 178.591 177.584 0.152 0.000 1.062 40 A CA 0.598 52.709 52.037 0.122 0.000 0.758 40 A CB 0.308 19.391 19.000 0.139 0.000 0.995 40 A HN 0.835 nan 8.150 nan 0.000 0.511 41 L N 0.742 122.089 121.223 0.206 0.000 2.658 41 L HA 0.442 4.782 4.340 -0.000 0.000 0.201 41 L C 1.008 178.014 176.870 0.228 0.000 1.050 41 L CA 0.557 55.574 54.840 0.295 0.000 0.893 41 L CB 0.413 42.673 42.059 0.334 0.000 1.503 41 L HN 0.887 nan 8.230 nan 0.000 0.485 42 G N -0.372 108.530 108.800 0.171 0.000 2.755 42 G HA2 0.458 4.418 3.960 -0.000 0.000 0.297 42 G HA3 0.458 4.418 3.960 -0.000 0.000 0.297 42 G C -2.293 172.686 174.900 0.131 0.000 1.441 42 G CA -0.439 44.684 45.100 0.038 0.000 0.964 42 G HN 0.117 nan 8.290 nan 0.000 0.540 43 W N 0.514 121.840 121.300 0.044 0.000 3.031 43 W HA 0.865 5.525 4.660 0.000 0.000 0.337 43 W C -0.785 175.751 176.519 0.027 0.000 1.187 43 W CA -1.258 56.111 57.345 0.041 0.000 1.166 43 W CB 1.715 31.194 29.460 0.031 0.000 1.437 43 W HN 1.349 nan 8.180 nan 0.000 0.551 44 A N 1.614 124.721 122.820 0.479 0.000 2.604 44 A HA 0.754 5.074 4.320 -0.000 0.000 0.295 44 A C -0.663 177.137 177.584 0.360 0.000 1.067 44 A CA -0.273 51.977 52.037 0.355 0.000 0.683 44 A CB 1.511 20.558 19.000 0.078 0.000 1.281 44 A HN 0.921 nan 8.150 nan 0.000 0.407 45 T N -1.911 112.833 114.554 0.316 0.000 2.858 45 T HA 0.752 5.102 4.350 -0.000 0.000 0.285 45 T C 1.159 175.944 174.700 0.141 0.000 1.052 45 T CA 0.246 62.463 62.100 0.195 0.000 1.009 45 T CB 1.311 70.280 68.868 0.169 0.000 1.241 45 T HN 1.850 nan 8.240 nan 0.000 0.542 46 A N 0.720 123.598 122.820 0.096 0.000 1.832 46 A HA 0.264 4.584 4.320 -0.000 0.000 0.214 46 A C 2.468 180.180 177.584 0.214 0.000 1.200 46 A CA 1.899 53.989 52.037 0.089 0.000 0.610 46 A CB -1.826 17.177 19.000 0.005 0.000 0.842 46 A HN 1.269 nan 8.150 nan 0.000 0.444 47 G N -0.599 108.298 108.800 0.163 0.000 2.503 47 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.221 47 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.221 47 G C 1.427 176.413 174.900 0.143 0.000 1.131 47 G CA 1.369 46.562 45.100 0.155 0.000 0.756 47 G HN 0.852 nan 8.290 nan 0.000 0.572 48 G N -0.272 108.621 108.800 0.155 0.000 2.598 48 G HA2 0.093 4.053 3.960 -0.000 0.000 0.215 48 G HA3 0.093 4.053 3.960 -0.000 0.000 0.215 48 G C 1.602 176.563 174.900 0.101 0.000 1.131 48 G CA 0.985 46.167 45.100 0.136 0.000 0.785 48 G HN 0.414 nan 8.290 nan 0.000 0.539 49 S N 0.021 115.815 115.700 0.157 0.000 2.605 49 S HA 0.396 4.866 4.470 -0.000 0.000 0.217 49 S C 1.270 175.837 174.600 -0.056 0.000 0.958 49 S CA 0.321 58.608 58.200 0.145 0.000 0.919 49 S CB 0.201 63.599 63.200 0.331 0.000 0.780 49 S HN 1.117 nan 8.310 nan 0.000 0.507 50 G N 1.671 110.423 108.800 -0.081 0.000 2.473 50 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.289 50 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.289 50 G C -0.558 173.973 174.900 -0.614 0.000 1.084 50 G CA -0.556 44.376 45.100 -0.279 0.000 1.215 50 G HN 0.358 nan 8.290 nan 0.000 0.527 51 F N 0.742 120.692 119.950 0.001 0.000 2.573 51 F HA 0.704 5.231 4.527 0.000 0.000 0.316 51 F C 0.208 176.017 175.800 0.014 0.000 1.148 51 F CA -1.051 56.952 58.000 0.005 0.000 0.940 51 F CB 1.948 40.943 39.000 -0.009 0.000 1.214 51 F HN 0.137 nan 8.300 nan 0.000 0.448 52 R N 1.540 122.143 120.500 0.172 0.000 2.686 52 R HA 0.757 5.097 4.340 -0.000 0.000 0.286 52 R C 0.578 176.940 176.300 0.103 0.000 0.969 52 R CA -0.476 55.689 56.100 0.109 0.000 0.898 52 R CB 1.217 31.553 30.300 0.060 0.000 1.183 52 R HN 0.822 nan 8.270 nan 0.000 0.456 53 G N 1.424 110.273 108.800 0.082 0.000 2.591 53 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.298 53 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.298 53 G C 1.040 175.984 174.900 0.074 0.000 1.195 53 G CA 1.155 46.295 45.100 0.067 0.000 0.989 53 G HN 0.672 nan 8.290 nan 0.000 0.551 54 S N 0.585 116.326 115.700 0.067 0.000 2.381 54 S HA -0.274 4.196 4.470 -0.000 0.000 0.230 54 S C 2.200 176.844 174.600 0.074 0.000 1.052 54 S CA 2.484 60.722 58.200 0.063 0.000 1.068 54 S CB -0.419 62.815 63.200 0.057 0.000 0.918 54 S HN 0.841 nan 8.310 nan 0.000 0.448 55 R N 1.689 122.256 120.500 0.112 0.000 2.081 55 R HA 0.159 4.499 4.340 -0.000 0.000 0.235 55 R C 2.360 178.680 176.300 0.033 0.000 1.131 55 R CA 1.436 57.611 56.100 0.125 0.000 0.960 55 R CB -0.678 29.809 30.300 0.311 0.000 0.856 55 R HN 0.568 nan 8.270 nan 0.000 0.436 56 K N 0.700 121.158 120.400 0.096 0.000 2.097 56 K HA -0.180 4.140 4.320 -0.000 0.000 0.214 56 K C 0.649 177.235 176.600 -0.023 0.000 1.052 56 K CA 2.112 58.432 56.287 0.055 0.000 0.932 56 K CB -0.141 32.413 32.500 0.089 0.000 0.716 56 K HN 0.336 nan 8.250 nan 0.000 0.455 57 S N 0.052 115.758 115.700 0.010 0.000 2.602 57 S HA 0.062 4.532 4.470 -0.000 0.000 0.246 57 S C 0.006 174.607 174.600 0.003 0.000 1.009 57 S CA -0.314 57.896 58.200 0.017 0.000 1.052 57 S CB 0.124 63.361 63.200 0.062 0.000 0.778 57 S HN 0.342 nan 8.310 nan 0.000 0.455 58 T N -1.127 113.401 114.554 -0.043 0.000 2.888 58 T HA 0.494 4.844 4.350 -0.000 0.000 0.284 58 T C -1.911 172.754 174.700 -0.059 0.000 1.017 58 T CA -2.149 59.935 62.100 -0.026 0.000 1.022 58 T CB 1.918 70.787 68.868 0.003 0.000 1.013 58 T HN -0.119 nan 8.240 nan 0.000 0.465 59 P HA -0.169 nan 4.420 nan 0.000 0.215 59 P C 1.352 178.648 177.300 -0.006 0.000 1.157 59 P CA 1.087 64.183 63.100 -0.006 0.000 0.874 59 P CB -0.130 31.586 31.700 0.027 0.000 0.790 60 F N 1.385 121.267 119.950 -0.114 0.000 2.216 60 F HA -0.019 4.508 4.527 -0.000 0.000 0.300 60 F C 2.191 177.841 175.800 -0.250 0.000 1.085 60 F CA 1.185 59.108 58.000 -0.128 0.000 1.326 60 F CB -0.992 37.958 39.000 -0.084 0.000 1.027 60 F HN -0.095 nan 8.300 nan 0.000 0.497 61 A N -0.101 122.371 122.820 -0.580 0.000 2.119 61 A HA 0.178 4.498 4.320 -0.000 0.000 0.217 61 A C 2.297 179.510 177.584 -0.618 0.000 1.153 61 A CA 1.256 52.654 52.037 -1.065 0.000 0.692 61 A CB -1.191 17.213 19.000 -0.993 0.000 0.799 61 A HN 0.475 nan 8.150 nan 0.000 0.458 62 A N 0.201 122.818 122.820 -0.339 0.000 1.887 62 A HA -0.052 4.268 4.320 -0.000 0.000 0.212 62 A C 2.166 179.655 177.584 -0.158 0.000 1.198 62 A CA 1.178 53.103 52.037 -0.186 0.000 0.628 62 A CB -0.574 18.364 19.000 -0.102 0.000 0.847 62 A HN 0.678 nan 8.150 nan 0.000 0.449 63 Q N 0.662 120.371 119.800 -0.152 0.000 2.226 63 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 63 Q C 1.590 177.509 176.000 -0.135 0.000 0.975 63 Q CA 2.183 57.926 55.803 -0.101 0.000 0.866 63 Q CB -0.833 27.891 28.738 -0.024 0.000 0.915 63 Q HN 0.673 nan 8.270 nan 0.000 0.440 64 V N -2.630 117.130 119.914 -0.257 0.000 3.217 64 V HA 0.163 4.283 4.120 -0.000 0.000 0.264 64 V C 1.959 177.994 176.094 -0.098 0.000 1.135 64 V CA 1.067 63.243 62.300 -0.206 0.000 1.142 64 V CB -0.330 31.292 31.823 -0.336 0.000 0.754 64 V HN 0.410 nan 8.190 nan 0.000 0.484 65 A N 0.379 123.139 122.820 -0.100 0.000 1.942 65 A HA 0.541 4.861 4.320 -0.000 0.000 0.209 65 A C 2.389 179.965 177.584 -0.014 0.000 1.214 65 A CA 1.179 53.202 52.037 -0.024 0.000 0.686 65 A CB -0.707 18.289 19.000 -0.008 0.000 0.871 65 A HN 0.784 nan 8.150 nan 0.000 0.460 66 A N 0.120 122.917 122.820 -0.037 0.000 1.877 66 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 66 A C 1.972 179.509 177.584 -0.079 0.000 1.186 66 A CA 1.963 53.978 52.037 -0.036 0.000 0.620 66 A CB -0.545 18.425 19.000 -0.049 0.000 0.822 66 A HN 0.608 nan 8.150 nan 0.000 0.443 67 E N -0.715 119.427 120.200 -0.097 0.000 2.107 67 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 67 E C 2.061 178.613 176.600 -0.081 0.000 0.982 67 E CA 0.588 56.915 56.400 -0.122 0.000 0.809 67 E CB -0.074 29.568 29.700 -0.096 0.000 0.756 67 E HN 0.497 nan 8.360 nan 0.000 0.459 68 R N -0.488 119.981 120.500 -0.050 0.000 2.343 68 R HA 0.001 4.341 4.340 -0.000 0.000 0.202 68 R C 0.087 176.369 176.300 -0.030 0.000 1.023 68 R CA 0.213 56.293 56.100 -0.033 0.000 1.084 68 R CB -0.374 29.918 30.300 -0.014 0.000 0.956 68 R HN 0.148 nan 8.270 nan 0.000 0.478 69 C N -0.520 118.767 119.300 -0.021 0.000 2.667 69 C HA 0.674 5.134 4.460 -0.000 0.000 0.261 69 C C 0.636 175.650 174.990 0.039 0.000 1.590 69 C CA 0.235 59.258 59.018 0.009 0.000 1.668 69 C CB 0.021 27.800 27.740 0.065 0.000 2.962 69 C HN 0.521 nan 8.230 nan 0.000 0.525 70 A N -0.057 122.776 122.820 0.021 0.000 2.509 70 A HA 0.143 4.463 4.320 -0.000 0.000 0.157 70 A C 1.114 178.733 177.584 0.058 0.000 1.886 70 A CA 0.443 52.550 52.037 0.117 0.000 1.223 70 A CB -0.643 18.367 19.000 0.016 0.000 1.330 70 A HN 0.387 nan 8.150 nan 0.000 0.381 71 D N 0.675 121.068 120.400 -0.011 0.000 2.310 71 D HA 0.222 4.862 4.640 -0.000 0.000 0.212 71 D C 1.306 177.592 176.300 -0.024 0.000 0.965 71 D CA 1.717 55.707 54.000 -0.017 0.000 0.879 71 D CB 0.222 41.004 40.800 -0.030 0.000 0.921 71 D HN 0.656 nan 8.370 nan 0.000 0.510 72 A N -0.659 122.136 122.820 -0.042 0.000 2.622 72 A HA 0.288 4.608 4.320 -0.000 0.000 0.283 72 A C 1.052 178.568 177.584 -0.113 0.000 0.998 72 A CA 0.060 52.051 52.037 -0.077 0.000 0.985 72 A CB 0.258 19.201 19.000 -0.094 0.000 1.236 72 A HN 0.106 nan 8.150 nan 0.000 0.559 73 V N -2.861 117.008 119.914 -0.075 0.000 3.485 73 V HA 0.382 4.502 4.120 -0.000 0.000 0.280 73 V C 0.954 176.993 176.094 -0.092 0.000 1.495 73 V CA 1.016 63.247 62.300 -0.115 0.000 1.018 73 V CB -0.055 31.744 31.823 -0.041 0.000 0.818 73 V HN 0.240 nan 8.190 nan 0.000 0.436 74 K N 1.080 121.491 120.400 0.018 0.000 2.627 74 K HA 0.139 4.459 4.320 -0.000 0.000 0.212 74 K C 0.756 177.343 176.600 -0.023 0.000 1.041 74 K CA 0.129 56.444 56.287 0.045 0.000 1.205 74 K CB 0.158 32.789 32.500 0.219 0.000 0.936 74 K HN 0.515 nan 8.250 nan 0.000 0.489 75 E N -0.141 119.983 120.200 -0.127 0.000 2.489 75 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 75 E C 0.146 176.718 176.600 -0.047 0.000 1.057 75 E CA 0.294 56.628 56.400 -0.110 0.000 0.866 75 E CB 0.014 29.618 29.700 -0.160 0.000 0.916 75 E HN 0.334 nan 8.360 nan 0.000 0.500 76 Y N 0.786 121.073 120.300 -0.022 0.000 2.462 76 Y HA 0.268 4.818 4.550 -0.000 0.000 0.293 76 Y C 1.610 177.481 175.900 -0.048 0.000 1.195 76 Y CA -0.395 57.685 58.100 -0.032 0.000 1.276 76 Y CB -0.301 38.139 38.460 -0.034 0.000 1.082 76 Y HN 0.118 nan 8.280 nan 0.000 0.514 77 G N 1.633 110.482 108.800 0.082 0.000 2.341 77 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.292 77 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.292 77 G C 0.369 175.252 174.900 -0.029 0.000 1.021 77 G CA 0.377 45.489 45.100 0.020 0.000 0.905 77 G HN 0.400 nan 8.290 nan 0.000 0.508 78 I N -2.261 118.261 120.570 -0.080 0.000 2.598 78 I HA 0.296 4.466 4.170 -0.000 0.000 0.284 78 I C 0.948 176.915 176.117 -0.251 0.000 1.140 78 I CA 0.011 61.206 61.300 -0.176 0.000 1.420 78 I CB 0.583 38.425 38.000 -0.264 0.000 1.387 78 I HN -0.079 nan 8.210 nan 0.000 0.553 79 K N 4.562 124.866 120.400 -0.160 0.000 2.054 79 K HA 0.118 4.438 4.320 -0.000 0.000 0.207 79 K C 0.205 176.726 176.600 -0.131 0.000 1.031 79 K CA 0.880 57.096 56.287 -0.118 0.000 0.952 79 K CB 0.053 32.520 32.500 -0.057 0.000 0.775 79 K HN 0.685 nan 8.250 nan 0.000 0.447 80 N N 1.929 120.570 118.700 -0.097 0.000 2.372 80 N HA 0.276 5.016 4.740 -0.000 0.000 0.291 80 N C -0.631 174.842 175.510 -0.062 0.000 1.024 80 N CA -0.464 52.552 53.050 -0.056 0.000 0.873 80 N CB 1.688 40.161 38.487 -0.023 0.000 1.206 80 N HN 0.027 nan 8.380 nan 0.000 0.486 81 L N -0.925 120.282 121.223 -0.026 0.000 2.408 81 L HA 0.636 4.976 4.340 -0.000 0.000 0.268 81 L C 0.130 177.011 176.870 0.019 0.000 0.986 81 L CA -0.913 53.923 54.840 -0.006 0.000 0.820 81 L CB 1.612 43.675 42.059 0.007 0.000 1.303 81 L HN 0.425 nan 8.230 nan 0.000 0.411 82 E N 2.546 122.744 120.200 -0.003 0.000 2.343 82 E HA 0.500 4.850 4.350 -0.000 0.000 0.269 82 E C -0.651 175.928 176.600 -0.035 0.000 1.047 82 E CA -0.678 55.713 56.400 -0.014 0.000 0.874 82 E CB 2.371 32.056 29.700 -0.025 0.000 1.033 82 E HN 0.443 nan 8.360 nan 0.000 0.409 83 V N 2.691 122.584 119.914 -0.035 0.000 2.532 83 V HA 0.392 4.512 4.120 -0.000 0.000 0.295 83 V C 0.209 176.245 176.094 -0.096 0.000 1.041 83 V CA -0.665 61.603 62.300 -0.052 0.000 0.926 83 V CB 0.986 32.801 31.823 -0.014 0.000 0.992 83 V HN 0.672 nan 8.190 nan 0.000 0.457 84 M N 4.363 123.870 119.600 -0.155 0.000 2.142 84 M HA 0.537 5.017 4.480 -0.000 0.000 0.299 84 M C -1.245 175.017 176.300 -0.063 0.000 0.960 84 M CA -0.384 54.826 55.300 -0.150 0.000 0.920 84 M CB 2.124 34.536 32.600 -0.314 0.000 1.541 84 M HN 0.397 nan 8.290 nan 0.000 0.429 85 V N 4.160 124.054 119.914 -0.034 0.000 2.513 85 V HA 0.660 4.780 4.120 -0.000 0.000 0.299 85 V C -0.611 175.462 176.094 -0.035 0.000 1.035 85 V CA -0.606 61.678 62.300 -0.027 0.000 0.889 85 V CB 2.091 33.893 31.823 -0.035 0.000 0.988 85 V HN 0.840 nan 8.190 nan 0.000 0.440 86 K N 2.871 123.235 120.400 -0.061 0.000 2.525 86 K HA 0.853 5.173 4.320 -0.000 0.000 0.254 86 K C -0.244 176.237 176.600 -0.198 0.000 0.934 86 K CA -0.411 55.815 56.287 -0.102 0.000 0.802 86 K CB 2.255 34.713 32.500 -0.070 0.000 1.295 86 K HN 1.318 nan 8.250 nan 0.000 0.433 87 G N 1.659 110.334 108.800 -0.208 0.000 2.661 87 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.685 87 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.685 87 G C -3.173 171.548 174.900 -0.298 0.000 1.298 87 G CA -0.516 44.406 45.100 -0.297 0.000 0.855 87 G HN 0.591 nan 8.290 nan 0.000 0.560 88 P HA 0.775 nan 4.420 nan 0.000 0.348 88 P C 0.867 177.930 177.300 -0.395 0.000 1.239 88 P CA 1.186 64.042 63.100 -0.407 0.000 0.783 88 P CB 1.185 32.576 31.700 -0.515 0.000 1.515 89 G N -0.571 108.102 108.800 -0.211 0.000 2.681 89 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.220 89 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.220 89 G C -2.007 172.877 174.900 -0.027 0.000 1.353 89 G CA -0.091 44.989 45.100 -0.033 0.000 0.872 89 G HN 0.512 nan 8.290 nan 0.000 0.557 90 P HA -0.140 nan 4.420 nan 0.000 0.215 90 P C 2.162 179.447 177.300 -0.025 0.000 0.941 90 P CA 2.565 65.662 63.100 -0.006 0.000 0.989 90 P CB -0.974 30.720 31.700 -0.011 0.000 0.613 91 G N 0.120 108.900 108.800 -0.034 0.000 3.364 91 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.282 91 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.282 91 G C 1.363 176.243 174.900 -0.032 0.000 1.007 91 G CA 2.807 47.887 45.100 -0.034 0.000 0.817 91 G HN 0.521 nan 8.290 nan 0.000 1.152 92 R N -0.215 120.258 120.500 -0.045 0.000 3.574 92 R HA -0.325 4.015 4.340 -0.000 0.000 0.550 92 R C 2.469 178.751 176.300 -0.029 0.000 0.241 92 R CA 3.092 59.165 56.100 -0.045 0.000 1.680 92 R CB -1.533 28.738 30.300 -0.048 0.000 0.852 92 R HN 0.816 nan 8.270 nan 0.000 0.613 93 E N -0.296 119.891 120.200 -0.022 0.000 2.230 93 E HA -0.003 4.347 4.350 -0.000 0.000 0.192 93 E C 1.735 178.328 176.600 -0.011 0.000 0.987 93 E CA 1.117 57.508 56.400 -0.015 0.000 0.841 93 E CB -0.246 29.448 29.700 -0.011 0.000 0.783 93 E HN 0.450 nan 8.360 nan 0.000 0.481 94 S N 1.137 116.831 115.700 -0.010 0.000 2.378 94 S HA -0.328 4.142 4.470 -0.000 0.000 0.221 94 S C 2.278 176.871 174.600 -0.012 0.000 1.037 94 S CA 2.734 60.931 58.200 -0.005 0.000 1.069 94 S CB -1.186 62.013 63.200 -0.002 0.000 1.006 94 S HN 0.528 nan 8.310 nan 0.000 0.423 95 T N 1.762 116.304 114.554 -0.020 0.000 2.624 95 T HA -0.214 4.136 4.350 -0.000 0.000 0.266 95 T C 1.812 176.496 174.700 -0.026 0.000 1.050 95 T CA 2.335 64.419 62.100 -0.027 0.000 1.163 95 T CB -1.020 67.836 68.868 -0.020 0.000 0.861 95 T HN 0.539 nan 8.240 nan 0.000 0.443 96 I N 0.599 121.159 120.570 -0.016 0.000 2.145 96 I HA -0.274 3.896 4.170 -0.000 0.000 0.244 96 I C 3.036 179.142 176.117 -0.019 0.000 1.075 96 I CA 1.919 63.211 61.300 -0.012 0.000 1.332 96 I CB -0.663 37.334 38.000 -0.005 0.000 1.033 96 I HN 0.308 nan 8.210 nan 0.000 0.410 97 R N 0.865 121.356 120.500 -0.015 0.000 2.154 97 R HA -0.281 4.059 4.340 -0.000 0.000 0.236 97 R C 2.476 178.759 176.300 -0.028 0.000 1.121 97 R CA 2.252 58.344 56.100 -0.013 0.000 0.915 97 R CB -0.824 29.474 30.300 -0.004 0.000 0.856 97 R HN 0.465 nan 8.270 nan 0.000 0.431 98 A N 0.941 123.739 122.820 -0.036 0.000 1.917 98 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 98 A C 2.149 179.659 177.584 -0.123 0.000 1.182 98 A CA 1.442 53.441 52.037 -0.062 0.000 0.633 98 A CB -0.590 18.374 19.000 -0.060 0.000 0.819 98 A HN 0.281 nan 8.150 nan 0.000 0.448 99 L N 0.480 121.624 121.223 -0.131 0.000 2.012 99 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 99 L C 2.221 178.990 176.870 -0.169 0.000 1.073 99 L CA 2.532 57.241 54.840 -0.217 0.000 0.748 99 L CB -0.751 41.249 42.059 -0.099 0.000 0.891 99 L HN 0.614 nan 8.230 nan 0.000 0.431 100 N N -0.356 118.312 118.700 -0.054 0.000 2.043 100 N HA -0.215 4.525 4.740 -0.000 0.000 0.193 100 N C 1.830 177.326 175.510 -0.023 0.000 1.037 100 N CA 1.987 55.034 53.050 -0.005 0.000 0.851 100 N CB -0.391 38.101 38.487 0.007 0.000 1.027 100 N HN 0.410 nan 8.380 nan 0.000 0.422 101 A N 0.751 123.545 122.820 -0.043 0.000 1.869 101 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 101 A C 2.480 180.033 177.584 -0.052 0.000 1.203 101 A CA 2.904 54.919 52.037 -0.037 0.000 0.638 101 A CB -1.743 17.235 19.000 -0.035 0.000 0.831 101 A HN 0.581 nan 8.150 nan 0.000 0.450 102 A N -2.503 120.242 122.820 -0.126 0.000 1.929 102 A HA 0.082 4.402 4.320 -0.000 0.000 0.221 102 A C 2.342 179.907 177.584 -0.031 0.000 1.211 102 A CA 2.969 54.914 52.037 -0.152 0.000 0.657 102 A CB -0.980 17.773 19.000 -0.410 0.000 0.827 102 A HN 1.995 nan 8.150 nan 0.000 0.462 103 G N -4.014 104.803 108.800 0.028 0.000 3.511 103 G HA2 0.072 4.032 3.960 -0.000 0.000 0.218 103 G HA3 0.072 4.032 3.960 -0.000 0.000 0.218 103 G C 0.062 175.124 174.900 0.270 0.000 1.001 103 G CA -0.157 45.031 45.100 0.147 0.000 0.877 103 G HN 0.297 nan 8.290 nan 0.000 0.450 104 F N 2.750 122.707 119.950 0.012 0.000 2.547 104 F HA 0.191 4.718 4.527 -0.000 0.000 0.386 104 F C 1.289 177.095 175.800 0.010 0.000 1.031 104 F CA -0.254 57.754 58.000 0.013 0.000 1.255 104 F CB 0.300 39.308 39.000 0.015 0.000 0.947 104 F HN 0.020 nan 8.300 nan 0.000 0.574 105 R N 5.039 125.632 120.500 0.156 0.000 2.210 105 R HA 0.235 4.575 4.340 -0.000 0.000 0.338 105 R C -0.350 176.000 176.300 0.082 0.000 1.062 105 R CA -0.482 55.671 56.100 0.089 0.000 0.902 105 R CB 0.165 30.490 30.300 0.041 0.000 1.050 105 R HN 0.770 nan 8.270 nan 0.000 0.461 106 I N 5.429 126.045 120.570 0.077 0.000 2.372 106 I HA -0.016 4.154 4.170 -0.000 0.000 0.298 106 I C 0.607 176.745 176.117 0.034 0.000 1.137 106 I CA 0.279 61.616 61.300 0.062 0.000 1.314 106 I CB 0.774 38.804 38.000 0.052 0.000 1.444 106 I HN 0.593 nan 8.210 nan 0.000 0.541 107 T N 5.609 120.178 114.554 0.026 0.000 2.770 107 T HA -0.023 4.327 4.350 -0.000 0.000 0.258 107 T C 0.444 175.148 174.700 0.006 0.000 1.039 107 T CA 0.930 63.037 62.100 0.012 0.000 1.143 107 T CB -0.114 68.757 68.868 0.004 0.000 0.866 107 T HN 0.703 nan 8.240 nan 0.000 0.428 108 N N 0.102 118.803 118.700 0.003 0.000 2.493 108 N HA 0.230 4.970 4.740 -0.000 0.000 0.279 108 N C -1.897 173.607 175.510 -0.009 0.000 1.082 108 N CA -0.417 52.631 53.050 -0.004 0.000 0.963 108 N CB 0.814 39.296 38.487 -0.007 0.000 1.627 108 N HN 0.067 nan 8.380 nan 0.000 0.499 109 I N 3.193 123.758 120.570 -0.009 0.000 2.347 109 I HA 0.220 4.390 4.170 -0.000 0.000 0.283 109 I C 0.416 176.522 176.117 -0.018 0.000 1.058 109 I CA -0.487 60.805 61.300 -0.014 0.000 1.202 109 I CB 0.802 38.797 38.000 -0.009 0.000 1.386 109 I HN 0.633 nan 8.210 nan 0.000 0.475 110 T N 1.112 115.650 114.554 -0.027 0.000 2.934 110 T HA 0.394 4.744 4.350 -0.000 0.000 0.283 110 T C -0.549 174.135 174.700 -0.026 0.000 1.005 110 T CA -0.756 61.330 62.100 -0.024 0.000 1.041 110 T CB 2.635 71.488 68.868 -0.026 0.000 1.042 110 T HN 0.365 nan 8.240 nan 0.000 0.505 111 D N 1.227 121.616 120.400 -0.019 0.000 2.696 111 D HA 0.342 4.982 4.640 -0.000 0.000 0.251 111 D C -0.216 176.077 176.300 -0.012 0.000 1.188 111 D CA -0.711 53.277 54.000 -0.020 0.000 0.876 111 D CB 1.917 42.703 40.800 -0.024 0.000 1.334 111 D HN 0.570 nan 8.370 nan 0.000 0.540 112 V N 1.132 121.041 119.914 -0.007 0.000 2.727 112 V HA 0.361 4.481 4.120 -0.000 0.000 0.336 112 V C 0.287 176.380 176.094 -0.002 0.000 1.228 112 V CA -0.636 61.668 62.300 0.006 0.000 1.270 112 V CB 0.022 31.861 31.823 0.028 0.000 1.486 112 V HN 0.402 nan 8.190 nan 0.000 0.638 113 T N 4.933 119.473 114.554 -0.024 0.000 2.853 113 T HA 0.269 4.619 4.350 -0.000 0.000 0.298 113 T C -2.026 172.664 174.700 -0.018 0.000 0.978 113 T CA -0.132 61.943 62.100 -0.042 0.000 1.152 113 T CB 0.638 69.466 68.868 -0.066 0.000 0.914 113 T HN 0.530 nan 8.240 nan 0.000 0.539 114 P HA 0.156 nan 4.420 nan 0.000 0.263 114 P C -0.581 176.727 177.300 0.013 0.000 1.195 114 P CA -0.005 63.102 63.100 0.011 0.000 0.762 114 P CB 0.423 32.129 31.700 0.011 0.000 0.799 115 I N 5.501 126.092 120.570 0.035 0.000 2.563 115 I HA 0.267 4.437 4.170 -0.000 0.000 0.276 115 I C -2.220 173.944 176.117 0.079 0.000 1.074 115 I CA -2.763 58.552 61.300 0.026 0.000 1.124 115 I CB 1.844 39.838 38.000 -0.011 0.000 1.225 115 I HN 0.173 nan 8.210 nan 0.000 0.482 116 P HA 0.081 nan 4.420 nan 0.000 0.267 116 P C -0.612 176.796 177.300 0.179 0.000 1.200 116 P CA 0.136 63.326 63.100 0.149 0.000 0.772 116 P CB 0.491 32.239 31.700 0.079 0.000 0.855 117 H N 0.965 120.037 119.070 0.003 0.000 2.813 117 H HA 0.221 4.777 4.556 -0.000 0.000 0.312 117 H C 0.001 175.331 175.328 0.003 0.000 1.228 117 H CA -0.353 55.697 56.048 0.003 0.000 1.154 117 H CB -1.511 28.253 29.762 0.002 0.000 1.418 117 H HN 0.481 nan 8.280 nan 0.000 0.525 118 N N -0.282 118.473 118.700 0.093 0.000 2.606 118 N HA -0.129 4.611 4.740 -0.000 0.000 0.274 118 N C 0.388 175.930 175.510 0.052 0.000 1.242 118 N CA 0.169 53.252 53.050 0.055 0.000 0.648 118 N CB -0.605 37.907 38.487 0.041 0.000 0.904 118 N HN 0.672 nan 8.380 nan 0.000 0.550 119 G N -0.036 108.791 108.800 0.045 0.000 2.446 119 G HA2 0.227 4.187 3.960 -0.000 0.000 0.202 119 G HA3 0.227 4.187 3.960 -0.000 0.000 0.202 119 G C 0.062 174.977 174.900 0.024 0.000 1.842 119 G CA 0.183 45.303 45.100 0.033 0.000 0.703 119 G HN 0.510 nan 8.290 nan 0.000 0.731 120 C N 2.185 121.499 119.300 0.023 0.000 2.514 120 C HA 0.560 5.020 4.460 -0.000 0.000 0.392 120 C C 1.014 176.016 174.990 0.019 0.000 1.294 120 C CA -0.736 58.293 59.018 0.019 0.000 1.957 120 C CB -0.235 27.516 27.740 0.018 0.000 2.541 120 C HN 0.409 nan 8.230 nan 0.000 0.569 121 R N 2.515 123.024 120.500 0.016 0.000 2.697 121 R HA 0.167 4.507 4.340 -0.000 0.000 0.265 121 R C -2.067 174.243 176.300 0.017 0.000 1.009 121 R CA -0.279 55.830 56.100 0.015 0.000 1.099 121 R CB 0.031 30.338 30.300 0.012 0.000 0.965 121 R HN 0.547 nan 8.270 nan 0.000 0.428 122 P HA 0.208 nan 4.420 nan 0.000 0.282 122 P C -2.432 174.877 177.300 0.016 0.000 1.259 122 P CA -1.382 61.730 63.100 0.019 0.000 0.826 122 P CB 0.227 31.939 31.700 0.021 0.000 1.064 123 P HA 0.037 nan 4.420 nan 0.000 0.266 123 P C 0.700 178.005 177.300 0.009 0.000 1.215 123 P CA -0.073 63.035 63.100 0.013 0.000 0.763 123 P CB 1.022 32.731 31.700 0.016 0.000 0.806 124 K N 4.398 124.802 120.400 0.006 0.000 2.001 124 K HA -0.277 4.043 4.320 -0.000 0.000 0.223 124 K C 0.944 177.544 176.600 -0.000 0.000 1.055 124 K CA 2.079 58.368 56.287 0.003 0.000 0.965 124 K CB -0.166 32.335 32.500 0.002 0.000 0.730 124 K HN 0.408 nan 8.250 nan 0.000 0.449 125 K N -1.039 119.361 120.400 -0.000 0.000 1.931 125 K HA -0.262 4.058 4.320 -0.000 0.000 0.126 125 K C -0.315 176.279 176.600 -0.009 0.000 1.372 125 K CA 1.829 58.114 56.287 -0.004 0.000 0.483 125 K CB -0.960 31.539 32.500 -0.003 0.000 0.562 125 K HN 0.294 nan 8.250 nan 0.000 0.923 126 R N 1.692 122.183 120.500 -0.015 0.000 2.531 126 R HA -0.135 4.205 4.340 -0.000 0.000 0.273 126 R C 0.630 176.919 176.300 -0.017 0.000 0.974 126 R CA 1.420 57.507 56.100 -0.021 0.000 1.088 126 R CB -0.269 30.011 30.300 -0.034 0.000 0.880 126 R HN 0.698 nan 8.270 nan 0.000 0.426 127 R N -0.141 120.348 120.500 -0.018 0.000 2.233 127 R HA 0.030 4.370 4.340 -0.000 0.000 0.145 127 R C -1.211 175.081 176.300 -0.013 0.000 0.958 127 R CA -0.152 55.939 56.100 -0.014 0.000 0.709 127 R CB -0.616 29.678 30.300 -0.010 0.000 1.248 127 R HN 0.346 nan 8.270 nan 0.000 0.474 128 V N 0.000 119.904 119.914 -0.016 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 128 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556