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 2qbb_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 0.000 176.188 176.300 -0.187 0.000 0.893 12 R CA 0.000 55.905 56.100 -0.325 0.000 0.921 12 R CB 0.000 29.977 30.300 -0.539 0.000 0.687 13 K N 0.924 121.282 120.400 -0.069 0.000 2.608 13 K HA 0.164 4.484 4.320 -0.000 0.000 0.214 13 K C -0.746 175.934 176.600 0.135 0.000 1.469 13 K CA -0.313 56.017 56.287 0.072 0.000 1.012 13 K CB 1.152 33.749 32.500 0.162 0.000 1.211 13 K HN 0.003 nan 8.250 nan 0.000 0.627 14 Q N 0.347 120.253 119.800 0.177 0.000 2.397 14 Q HA -0.128 4.212 4.340 -0.000 0.000 0.339 14 Q C 0.465 176.551 176.000 0.144 0.000 1.314 14 Q CA 0.483 56.375 55.803 0.148 0.000 0.927 14 Q CB -1.971 26.814 28.738 0.077 0.000 1.037 14 Q HN 0.152 nan 8.270 nan 0.000 0.305 15 V N -0.265 119.740 119.914 0.152 0.000 3.650 15 V HA -0.090 4.030 4.120 -0.000 0.000 0.271 15 V C 1.551 177.674 176.094 0.049 0.000 1.281 15 V CA 0.977 63.318 62.300 0.069 0.000 1.120 15 V CB -0.061 31.747 31.823 -0.026 0.000 0.856 15 V HN 0.845 nan 8.190 nan 0.000 0.443 16 S N 0.259 115.996 115.700 0.063 0.000 1.706 16 S HA -0.259 4.211 4.470 -0.000 0.000 0.229 16 S C 0.374 175.005 174.600 0.053 0.000 0.861 16 S CA 1.931 60.161 58.200 0.049 0.000 1.488 16 S CB -1.036 62.186 63.200 0.036 0.000 1.943 16 S HN 0.945 nan 8.310 nan 0.000 0.533 17 D N 0.516 120.941 120.400 0.041 0.000 2.878 17 D HA 0.577 5.217 4.640 -0.000 0.000 0.211 17 D C -0.175 176.134 176.300 0.015 0.000 1.271 17 D CA 0.145 54.171 54.000 0.043 0.000 0.845 17 D CB 1.133 41.956 40.800 0.038 0.000 1.679 17 D HN 0.564 nan 8.370 nan 0.000 0.536 18 G N -0.095 108.709 108.800 0.006 0.000 3.247 18 G HA2 0.758 4.718 3.960 -0.000 0.000 0.199 18 G HA3 0.758 4.718 3.960 -0.000 0.000 0.199 18 G C -0.596 174.278 174.900 -0.043 0.000 1.172 18 G CA -0.200 44.885 45.100 -0.024 0.000 0.844 18 G HN 0.897 nan 8.290 nan 0.000 0.619 19 V N -3.179 116.695 119.914 -0.067 0.000 3.074 19 V HA 0.907 5.027 4.120 -0.000 0.000 0.314 19 V C -0.268 175.719 176.094 -0.179 0.000 1.117 19 V CA -0.860 61.355 62.300 -0.142 0.000 1.014 19 V CB 1.470 33.173 31.823 -0.199 0.000 1.057 19 V HN 1.580 nan 8.190 nan 0.000 0.438 20 A N 1.469 124.135 122.820 -0.257 0.000 2.360 20 A HA 0.664 4.984 4.320 -0.000 0.000 0.309 20 A C -0.417 177.021 177.584 -0.242 0.000 1.311 20 A CA -0.526 51.389 52.037 -0.204 0.000 0.805 20 A CB 0.042 18.925 19.000 -0.195 0.000 1.144 20 A HN 0.947 nan 8.150 nan 0.000 0.486 21 H N 2.226 121.280 119.070 -0.027 0.000 2.580 21 H HA 0.431 4.987 4.556 -0.000 0.000 0.322 21 H C -0.710 174.625 175.328 0.012 0.000 1.082 21 H CA 0.297 56.341 56.048 -0.006 0.000 1.383 21 H CB 1.379 31.140 29.762 -0.002 0.000 1.450 21 H HN 0.525 nan 8.280 nan 0.000 0.505 22 I N 2.984 123.625 120.570 0.118 0.000 2.439 22 I HA 0.025 4.195 4.170 -0.000 0.000 0.285 22 I C -0.126 176.059 176.117 0.114 0.000 1.021 22 I CA -0.520 60.833 61.300 0.089 0.000 1.091 22 I CB 1.358 39.373 38.000 0.024 0.000 1.242 22 I HN 0.518 nan 8.210 nan 0.000 0.439 23 H N 6.084 125.163 119.070 0.015 0.000 2.788 23 H HA 0.495 5.051 4.556 -0.000 0.000 0.254 23 H C 0.180 175.495 175.328 -0.022 0.000 1.541 23 H CA -0.466 55.577 56.048 -0.008 0.000 1.295 23 H CB 0.793 30.547 29.762 -0.013 0.000 1.592 23 H HN 0.663 nan 8.280 nan 0.000 0.545 24 A N 4.055 126.765 122.820 -0.183 0.000 3.037 24 A HA 0.237 4.557 4.320 -0.000 0.000 0.272 24 A C 0.487 177.890 177.584 -0.302 0.000 1.723 24 A CA -0.119 51.807 52.037 -0.185 0.000 1.413 24 A CB -1.020 17.884 19.000 -0.160 0.000 1.112 24 A HN 0.685 nan 8.150 nan 0.000 0.606 25 S N -0.093 115.446 115.700 -0.269 0.000 2.592 25 S HA 0.392 4.862 4.470 -0.000 0.000 0.271 25 S C 0.539 175.078 174.600 -0.101 0.000 1.326 25 S CA -0.354 57.712 58.200 -0.223 0.000 1.024 25 S CB 0.127 63.283 63.200 -0.073 0.000 0.921 25 S HN 0.353 nan 8.310 nan 0.000 0.527 26 F N 1.534 121.454 119.950 -0.050 0.000 2.411 26 F HA -0.029 4.498 4.527 -0.000 0.000 0.299 26 F C 1.926 177.718 175.800 -0.013 0.000 1.077 26 F CA 1.008 58.991 58.000 -0.028 0.000 1.439 26 F CB -0.357 38.629 39.000 -0.023 0.000 1.085 26 F HN 0.619 nan 8.300 nan 0.000 0.564 27 N N -1.399 117.400 118.700 0.166 0.000 2.193 27 N HA 0.095 4.835 4.740 -0.000 0.000 0.210 27 N C -0.240 175.321 175.510 0.084 0.000 1.215 27 N CA 0.163 53.280 53.050 0.112 0.000 0.901 27 N CB 0.604 39.149 38.487 0.097 0.000 1.060 27 N HN 0.276 nan 8.380 nan 0.000 0.508 28 N N -0.804 117.942 118.700 0.076 0.000 2.825 28 N HA 0.325 5.065 4.740 -0.000 0.000 0.253 28 N C -1.737 173.813 175.510 0.068 0.000 1.426 28 N CA -0.310 52.790 53.050 0.083 0.000 0.851 28 N CB 1.874 40.424 38.487 0.105 0.000 1.470 28 N HN -0.191 nan 8.380 nan 0.000 0.517 29 T N 0.139 114.745 114.554 0.088 0.000 3.262 29 T HA 0.321 4.671 4.350 -0.000 0.000 0.336 29 T C -0.418 174.350 174.700 0.113 0.000 0.911 29 T CA -0.543 61.604 62.100 0.079 0.000 1.154 29 T CB -0.504 68.392 68.868 0.046 0.000 1.007 29 T HN 0.452 nan 8.240 nan 0.000 0.488 30 I N 0.498 121.154 120.570 0.144 0.000 2.359 30 I HA 0.833 5.003 4.170 -0.000 0.000 0.294 30 I C -0.200 176.006 176.117 0.149 0.000 0.987 30 I CA -1.431 59.964 61.300 0.157 0.000 1.225 30 I CB 1.582 39.662 38.000 0.132 0.000 1.366 30 I HN 0.346 nan 8.210 nan 0.000 0.466 31 V N 2.079 122.083 119.914 0.149 0.000 2.347 31 V HA 0.563 4.683 4.120 -0.000 0.000 0.280 31 V C 0.035 176.223 176.094 0.157 0.000 1.021 31 V CA -0.164 62.206 62.300 0.117 0.000 0.847 31 V CB 0.787 32.645 31.823 0.058 0.000 0.990 31 V HN 0.836 nan 8.190 nan 0.000 0.444 32 T N 7.151 121.799 114.554 0.157 0.000 2.786 32 T HA 0.597 4.947 4.350 -0.000 0.000 0.283 32 T C -0.274 174.508 174.700 0.137 0.000 0.992 32 T CA -0.243 61.969 62.100 0.187 0.000 0.954 32 T CB 0.954 69.914 68.868 0.152 0.000 0.934 32 T HN 0.551 nan 8.240 nan 0.000 0.440 33 I N 3.700 124.324 120.570 0.090 0.000 2.315 33 I HA 0.430 4.600 4.170 -0.000 0.000 0.291 33 I C 0.744 176.875 176.117 0.024 0.000 1.006 33 I CA -0.281 61.031 61.300 0.019 0.000 1.265 33 I CB 0.879 38.855 38.000 -0.040 0.000 1.387 33 I HN 0.570 nan 8.210 nan 0.000 0.475 34 T N 4.066 118.638 114.554 0.029 0.000 2.883 34 T HA 0.468 4.818 4.350 -0.000 0.000 0.296 34 T C -0.546 174.133 174.700 -0.036 0.000 1.117 34 T CA -0.686 61.413 62.100 -0.002 0.000 1.006 34 T CB 1.649 70.556 68.868 0.066 0.000 1.191 34 T HN 0.614 nan 8.240 nan 0.000 0.508 35 D N 1.522 121.879 120.400 -0.072 0.000 2.372 35 D HA 0.188 4.828 4.640 -0.000 0.000 0.243 35 D C 1.111 177.403 176.300 -0.013 0.000 1.297 35 D CA -0.491 53.473 54.000 -0.060 0.000 0.958 35 D CB 0.535 41.293 40.800 -0.071 0.000 1.114 35 D HN 0.380 nan 8.370 nan 0.000 0.496 36 R N -0.416 120.078 120.500 -0.010 0.000 2.357 36 R HA -0.047 4.293 4.340 -0.000 0.000 0.202 36 R C 1.042 177.350 176.300 0.013 0.000 1.047 36 R CA 0.605 56.707 56.100 0.003 0.000 1.034 36 R CB -0.412 29.888 30.300 0.001 0.000 0.875 36 R HN 0.525 nan 8.270 nan 0.000 0.473 37 Q N -1.236 118.570 119.800 0.011 0.000 2.396 37 Q HA 0.186 4.526 4.340 -0.000 0.000 0.220 37 Q C 1.375 177.385 176.000 0.017 0.000 0.900 37 Q CA 1.065 56.875 55.803 0.012 0.000 0.925 37 Q CB 0.716 29.457 28.738 0.004 0.000 1.065 37 Q HN 0.454 nan 8.270 nan 0.000 0.535 38 G N 0.874 109.689 108.800 0.025 0.000 2.284 38 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.201 38 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.201 38 G C 0.081 174.976 174.900 -0.009 0.000 0.998 38 G CA -0.444 44.668 45.100 0.019 0.000 0.651 38 G HN 0.240 nan 8.290 nan 0.000 0.489 39 N N 2.346 121.041 118.700 -0.008 0.000 2.412 39 N HA 0.379 5.119 4.740 -0.000 0.000 0.279 39 N C 0.859 176.361 175.510 -0.012 0.000 1.287 39 N CA 0.770 53.815 53.050 -0.009 0.000 0.948 39 N CB 0.905 39.390 38.487 -0.003 0.000 1.255 39 N HN 0.762 nan 8.380 nan 0.000 0.485 40 A N 3.329 126.152 122.820 0.006 0.000 2.580 40 A HA -0.025 4.295 4.320 -0.000 0.000 0.244 40 A C 1.327 178.937 177.584 0.043 0.000 1.045 40 A CA 0.240 52.300 52.037 0.039 0.000 0.761 40 A CB 0.042 19.083 19.000 0.069 0.000 0.962 40 A HN 0.761 nan 8.150 nan 0.000 0.512 41 L N 2.383 123.598 121.223 -0.012 0.000 2.470 41 L HA 0.404 4.744 4.340 -0.000 0.000 0.219 41 L C 1.163 178.117 176.870 0.140 0.000 1.071 41 L CA 0.593 55.376 54.840 -0.094 0.000 0.850 41 L CB -0.123 41.613 42.059 -0.539 0.000 1.040 41 L HN 0.849 nan 8.230 nan 0.000 0.475 42 G N -0.496 108.385 108.800 0.134 0.000 2.473 42 G HA2 0.386 4.346 3.960 -0.000 0.000 0.298 42 G HA3 0.386 4.346 3.960 -0.000 0.000 0.298 42 G C -2.365 172.640 174.900 0.175 0.000 1.575 42 G CA -0.609 44.566 45.100 0.124 0.000 0.846 42 G HN 0.075 nan 8.290 nan 0.000 0.585 43 W N 0.294 121.607 121.300 0.022 0.000 3.107 43 W HA 0.849 5.509 4.660 -0.000 0.000 0.331 43 W C -0.850 175.672 176.519 0.006 0.000 1.204 43 W CA -1.392 55.957 57.345 0.007 0.000 1.184 43 W CB 1.569 31.027 29.460 -0.002 0.000 1.421 43 W HN 1.350 nan 8.180 nan 0.000 0.544 44 A N 1.627 124.588 122.820 0.236 0.000 2.414 44 A HA 0.685 5.005 4.320 -0.000 0.000 0.306 44 A C -1.122 176.636 177.584 0.290 0.000 1.054 44 A CA -0.581 51.509 52.037 0.089 0.000 0.724 44 A CB 1.943 20.947 19.000 0.006 0.000 1.267 44 A HN 0.633 nan 8.150 nan 0.000 0.418 45 T N 0.551 115.258 114.554 0.254 0.000 2.841 45 T HA 0.561 4.911 4.350 -0.000 0.000 0.283 45 T C 1.167 175.951 174.700 0.140 0.000 1.000 45 T CA 0.330 62.582 62.100 0.252 0.000 0.977 45 T CB 1.281 70.359 68.868 0.350 0.000 0.979 45 T HN 1.440 nan 8.240 nan 0.000 0.446 46 A N 4.186 127.091 122.820 0.142 0.000 1.841 46 A HA 0.132 4.452 4.320 -0.000 0.000 0.216 46 A C 2.375 180.080 177.584 0.202 0.000 1.199 46 A CA 2.195 54.333 52.037 0.169 0.000 0.621 46 A CB -1.590 17.503 19.000 0.156 0.000 0.835 46 A HN 1.110 nan 8.150 nan 0.000 0.445 47 G N -1.043 107.863 108.800 0.177 0.000 2.462 47 G HA2 0.043 4.003 3.960 -0.000 0.000 0.220 47 G HA3 0.043 4.003 3.960 -0.000 0.000 0.220 47 G C 1.334 176.279 174.900 0.074 0.000 1.121 47 G CA 1.220 46.419 45.100 0.164 0.000 0.758 47 G HN 0.860 nan 8.290 nan 0.000 0.559 48 G N -0.201 108.639 108.800 0.066 0.000 2.848 48 G HA2 0.148 4.108 3.960 -0.000 0.000 0.208 48 G HA3 0.148 4.108 3.960 -0.000 0.000 0.208 48 G C 1.126 175.977 174.900 -0.083 0.000 1.152 48 G CA 0.579 45.694 45.100 0.026 0.000 0.789 48 G HN 0.339 nan 8.290 nan 0.000 0.531 49 S N 0.620 116.220 115.700 -0.168 0.000 2.596 49 S HA 0.491 4.961 4.470 -0.000 0.000 0.248 49 S C 1.338 175.541 174.600 -0.661 0.000 1.162 49 S CA 0.233 58.228 58.200 -0.342 0.000 1.185 49 S CB -0.060 62.953 63.200 -0.312 0.000 0.833 49 S HN 0.956 nan 8.310 nan 0.000 0.472 50 G N 2.416 110.943 108.800 -0.454 0.000 3.299 50 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.251 50 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.251 50 G C -0.113 174.593 174.900 -0.324 0.000 1.741 50 G CA -0.352 44.479 45.100 -0.448 0.000 1.151 50 G HN 0.577 nan 8.290 nan 0.000 0.561 51 F N 3.342 123.277 119.950 -0.025 0.000 2.637 51 F HA 0.609 5.136 4.527 -0.000 0.000 0.372 51 F C 1.003 176.802 175.800 -0.003 0.000 1.107 51 F CA -0.433 57.562 58.000 -0.008 0.000 1.325 51 F CB -0.033 38.961 39.000 -0.010 0.000 1.016 51 F HN 0.555 nan 8.300 nan 0.000 0.593 52 R N 1.240 121.893 120.500 0.255 0.000 3.006 52 R HA 0.614 4.954 4.340 -0.000 0.000 0.235 52 R C 1.095 177.469 176.300 0.124 0.000 1.362 52 R CA -0.392 55.807 56.100 0.164 0.000 1.067 52 R CB 0.363 30.722 30.300 0.098 0.000 1.396 52 R HN 0.922 nan 8.270 nan 0.000 0.504 53 G N 0.853 109.705 108.800 0.087 0.000 2.698 53 G HA2 -0.464 3.496 3.960 -0.000 0.000 0.346 53 G HA3 -0.464 3.496 3.960 -0.000 0.000 0.346 53 G C 1.142 176.067 174.900 0.042 0.000 1.287 53 G CA 2.284 47.419 45.100 0.058 0.000 0.990 53 G HN 0.710 nan 8.290 nan 0.000 0.545 54 S N -0.027 115.691 115.700 0.029 0.000 2.378 54 S HA -0.250 4.220 4.470 -0.000 0.000 0.229 54 S C 2.202 176.789 174.600 -0.022 0.000 1.052 54 S CA 2.397 60.602 58.200 0.009 0.000 1.084 54 S CB -0.413 62.793 63.200 0.010 0.000 0.950 54 S HN 0.660 nan 8.310 nan 0.000 0.440 55 R N 2.206 122.688 120.500 -0.029 0.000 2.148 55 R HA -0.013 4.327 4.340 -0.000 0.000 0.227 55 R C 2.386 178.484 176.300 -0.336 0.000 1.103 55 R CA 1.666 57.679 56.100 -0.145 0.000 0.983 55 R CB -0.519 29.738 30.300 -0.072 0.000 0.874 55 R HN 0.864 nan 8.270 nan 0.000 0.451 56 K N -0.895 119.442 120.400 -0.106 0.000 2.288 56 K HA -0.002 4.318 4.320 -0.000 0.000 0.201 56 K C 1.223 177.784 176.600 -0.066 0.000 1.048 56 K CA 1.364 57.634 56.287 -0.028 0.000 0.956 56 K CB -0.056 32.556 32.500 0.186 0.000 0.746 56 K HN -0.177 nan 8.250 nan 0.000 0.461 57 S N 1.429 117.096 115.700 -0.054 0.000 2.596 57 S HA 0.095 4.565 4.470 -0.000 0.000 0.248 57 S C -0.485 174.091 174.600 -0.040 0.000 1.162 57 S CA -0.437 57.755 58.200 -0.015 0.000 1.185 57 S CB -0.575 62.643 63.200 0.031 0.000 0.833 57 S HN 0.524 nan 8.310 nan 0.000 0.472 58 T N -1.155 113.334 114.554 -0.109 0.000 2.942 58 T HA 0.553 4.903 4.350 -0.000 0.000 0.289 58 T C -1.936 172.738 174.700 -0.042 0.000 1.044 58 T CA -1.743 60.309 62.100 -0.080 0.000 1.023 58 T CB 1.636 70.429 68.868 -0.125 0.000 1.123 58 T HN -0.056 nan 8.240 nan 0.000 0.512 59 P HA -0.099 nan 4.420 nan 0.000 0.217 59 P C 1.442 178.813 177.300 0.118 0.000 1.150 59 P CA 0.983 64.113 63.100 0.050 0.000 0.832 59 P CB -0.077 31.653 31.700 0.051 0.000 0.787 60 F N 1.231 121.146 119.950 -0.057 0.000 2.126 60 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 60 F C 2.310 178.127 175.800 0.027 0.000 1.096 60 F CA 1.246 59.233 58.000 -0.022 0.000 1.255 60 F CB -0.407 38.562 39.000 -0.050 0.000 0.997 60 F HN -0.064 nan 8.300 nan 0.000 0.479 61 A N 1.108 123.786 122.820 -0.236 0.000 1.870 61 A HA -0.342 3.978 4.320 -0.000 0.000 0.219 61 A C 2.376 179.979 177.584 0.033 0.000 1.224 61 A CA 2.639 54.575 52.037 -0.168 0.000 0.650 61 A CB -1.770 17.097 19.000 -0.222 0.000 0.836 61 A HN 0.588 nan 8.150 nan 0.000 0.454 62 A N -1.211 121.629 122.820 0.032 0.000 1.948 62 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 62 A C 2.225 179.843 177.584 0.056 0.000 1.177 62 A CA 2.126 54.193 52.037 0.051 0.000 0.636 62 A CB -0.657 18.366 19.000 0.038 0.000 0.815 62 A HN 0.760 nan 8.150 nan 0.000 0.449 63 Q N -0.396 119.454 119.800 0.084 0.000 1.975 63 Q HA -0.162 4.178 4.340 -0.000 0.000 0.205 63 Q C 2.079 178.137 176.000 0.097 0.000 0.990 63 Q CA 2.381 58.260 55.803 0.126 0.000 0.845 63 Q CB -0.419 28.474 28.738 0.257 0.000 0.913 63 Q HN 0.508 nan 8.270 nan 0.000 0.420 64 V N 0.646 120.581 119.914 0.036 0.000 2.568 64 V HA -0.216 3.904 4.120 -0.000 0.000 0.253 64 V C 2.013 178.094 176.094 -0.023 0.000 1.072 64 V CA 2.143 64.433 62.300 -0.016 0.000 1.084 64 V CB -0.678 31.000 31.823 -0.241 0.000 0.676 64 V HN 0.520 nan 8.190 nan 0.000 0.469 65 A N 0.021 122.838 122.820 -0.005 0.000 1.854 65 A HA 0.099 4.419 4.320 -0.000 0.000 0.214 65 A C 2.515 180.108 177.584 0.015 0.000 1.192 65 A CA 1.909 53.949 52.037 0.004 0.000 0.611 65 A CB -1.222 17.806 19.000 0.047 0.000 0.832 65 A HN 0.882 nan 8.150 nan 0.000 0.442 66 A N 1.116 123.953 122.820 0.028 0.000 1.869 66 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 66 A C 1.996 179.590 177.584 0.017 0.000 1.203 66 A CA 2.310 54.357 52.037 0.016 0.000 0.638 66 A CB -1.030 17.979 19.000 0.015 0.000 0.831 66 A HN 0.797 nan 8.150 nan 0.000 0.450 67 E N -0.388 119.838 120.200 0.043 0.000 2.130 67 E HA -0.293 4.057 4.350 -0.000 0.000 0.196 67 E C 2.072 178.701 176.600 0.048 0.000 0.998 67 E CA 1.453 57.894 56.400 0.068 0.000 0.806 67 E CB -0.388 29.361 29.700 0.081 0.000 0.738 67 E HN 0.627 nan 8.360 nan 0.000 0.459 68 R N 0.279 120.787 120.500 0.013 0.000 2.189 68 R HA -0.081 4.259 4.340 -0.000 0.000 0.223 68 R C 2.140 178.422 176.300 -0.029 0.000 1.092 68 R CA 1.260 57.347 56.100 -0.020 0.000 0.989 68 R CB -0.509 29.757 30.300 -0.057 0.000 0.876 68 R HN 0.367 nan 8.270 nan 0.000 0.457 69 C N -0.375 118.918 119.300 -0.013 0.000 2.457 69 C HA 0.183 4.643 4.460 -0.000 0.000 0.278 69 C C 2.765 177.774 174.990 0.032 0.000 1.309 69 C CA 0.747 59.755 59.018 -0.016 0.000 1.735 69 C CB -0.828 26.906 27.740 -0.010 0.000 1.992 69 C HN 0.681 nan 8.230 nan 0.000 0.493 70 A N -0.084 122.788 122.820 0.087 0.000 1.940 70 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 70 A C 1.713 179.391 177.584 0.157 0.000 1.176 70 A CA 2.135 54.311 52.037 0.232 0.000 0.631 70 A CB -0.753 18.481 19.000 0.389 0.000 0.814 70 A HN 0.625 nan 8.150 nan 0.000 0.446 71 D N -1.084 119.363 120.400 0.078 0.000 2.403 71 D HA 0.303 4.943 4.640 -0.000 0.000 0.260 71 D C 0.891 177.202 176.300 0.019 0.000 1.243 71 D CA 0.818 54.840 54.000 0.037 0.000 0.918 71 D CB -0.129 40.674 40.800 0.005 0.000 0.939 71 D HN 0.366 nan 8.370 nan 0.000 0.507 72 A N -1.312 121.539 122.820 0.051 0.000 1.827 72 A HA 0.065 4.385 4.320 -0.000 0.000 0.196 72 A C 1.643 179.314 177.584 0.145 0.000 1.833 72 A CA 0.450 52.516 52.037 0.049 0.000 1.363 72 A CB 0.078 19.069 19.000 -0.015 0.000 1.439 72 A HN 0.182 nan 8.150 nan 0.000 0.391 73 V N -1.712 118.309 119.914 0.178 0.000 3.471 73 V HA 0.209 4.329 4.120 -0.000 0.000 0.258 73 V C 1.726 177.988 176.094 0.281 0.000 1.192 73 V CA 1.585 64.035 62.300 0.250 0.000 1.116 73 V CB -0.405 31.513 31.823 0.158 0.000 0.792 73 V HN 0.350 nan 8.190 nan 0.000 0.459 74 K N 1.217 121.761 120.400 0.239 0.000 2.025 74 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 74 K C 2.189 178.852 176.600 0.105 0.000 1.049 74 K CA 1.783 58.161 56.287 0.151 0.000 0.933 74 K CB -0.147 32.393 32.500 0.066 0.000 0.714 74 K HN 0.642 nan 8.250 nan 0.000 0.438 75 E N 0.021 120.274 120.200 0.089 0.000 2.409 75 E HA -0.216 4.134 4.350 -0.000 0.000 0.198 75 E C 1.235 177.873 176.600 0.063 0.000 1.024 75 E CA 0.977 57.403 56.400 0.044 0.000 0.861 75 E CB -0.497 29.205 29.700 0.004 0.000 0.788 75 E HN 0.491 nan 8.360 nan 0.000 0.521 76 Y N 1.538 121.857 120.300 0.032 0.000 2.578 76 Y HA 0.128 4.678 4.550 -0.000 0.000 0.297 76 Y C 1.094 177.014 175.900 0.034 0.000 1.176 76 Y CA 0.429 58.550 58.100 0.035 0.000 1.315 76 Y CB 0.077 38.567 38.460 0.050 0.000 1.031 76 Y HN 0.242 nan 8.280 nan 0.000 0.524 77 G N 1.318 110.235 108.800 0.194 0.000 2.248 77 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.263 77 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.263 77 G C -0.392 174.579 174.900 0.119 0.000 1.082 77 G CA -0.013 45.163 45.100 0.127 0.000 0.863 77 G HN 0.162 nan 8.290 nan 0.000 0.495 78 I N -0.336 120.309 120.570 0.125 0.000 2.428 78 I HA 0.457 4.627 4.170 -0.000 0.000 0.296 78 I C 0.865 177.016 176.117 0.057 0.000 0.985 78 I CA -0.580 60.798 61.300 0.130 0.000 1.260 78 I CB 1.602 39.753 38.000 0.252 0.000 1.389 78 I HN 0.070 nan 8.210 nan 0.000 0.484 79 K N 4.083 124.521 120.400 0.064 0.000 2.410 79 K HA 0.188 4.508 4.320 -0.000 0.000 0.204 79 K C 0.163 176.803 176.600 0.067 0.000 1.268 79 K CA 0.356 56.646 56.287 0.006 0.000 0.896 79 K CB 0.148 32.653 32.500 0.009 0.000 1.401 79 K HN 0.755 nan 8.250 nan 0.000 0.479 80 N N 0.985 119.755 118.700 0.116 0.000 2.577 80 N HA 0.746 5.486 4.740 -0.000 0.000 0.285 80 N C -0.726 174.869 175.510 0.142 0.000 1.309 80 N CA -1.064 52.071 53.050 0.140 0.000 0.798 80 N CB 2.242 40.772 38.487 0.073 0.000 1.463 80 N HN 0.045 nan 8.380 nan 0.000 0.518 81 L N -4.202 117.077 121.223 0.095 0.000 2.866 81 L HA 0.585 4.925 4.340 -0.000 0.000 0.262 81 L C -1.302 175.558 176.870 -0.018 0.000 0.986 81 L CA -1.040 53.814 54.840 0.023 0.000 0.925 81 L CB 1.514 43.564 42.059 -0.015 0.000 1.484 81 L HN 0.520 nan 8.230 nan 0.000 0.414 82 E N 0.414 120.583 120.200 -0.052 0.000 3.218 82 E HA 0.710 5.060 4.350 -0.000 0.000 0.265 82 E C -1.134 175.405 176.600 -0.102 0.000 1.393 82 E CA -0.294 56.066 56.400 -0.067 0.000 1.160 82 E CB 1.273 30.928 29.700 -0.075 0.000 1.272 82 E HN 0.480 nan 8.360 nan 0.000 0.720 83 V N 1.290 121.140 119.914 -0.107 0.000 2.567 83 V HA 0.317 4.437 4.120 -0.000 0.000 0.298 83 V C -1.181 174.836 176.094 -0.128 0.000 1.047 83 V CA -0.652 61.577 62.300 -0.117 0.000 0.880 83 V CB 1.395 33.173 31.823 -0.074 0.000 1.009 83 V HN 0.496 nan 8.190 nan 0.000 0.429 84 M N 5.493 124.984 119.600 -0.180 0.000 2.227 84 M HA 0.749 5.229 4.480 -0.000 0.000 0.335 84 M C -0.938 175.328 176.300 -0.056 0.000 1.053 84 M CA -0.374 54.839 55.300 -0.145 0.000 0.973 84 M CB 1.759 34.173 32.600 -0.309 0.000 1.623 84 M HN 0.415 nan 8.290 nan 0.000 0.434 85 V N 4.427 124.327 119.914 -0.023 0.000 2.733 85 V HA 0.679 4.799 4.120 -0.000 0.000 0.306 85 V C -1.016 175.070 176.094 -0.015 0.000 1.084 85 V CA -0.970 61.321 62.300 -0.015 0.000 0.905 85 V CB 2.220 34.024 31.823 -0.033 0.000 1.010 85 V HN 0.821 nan 8.190 nan 0.000 0.424 86 K N 2.733 123.118 120.400 -0.024 0.000 2.469 86 K HA 0.921 5.241 4.320 -0.000 0.000 0.254 86 K C -0.112 176.407 176.600 -0.135 0.000 0.939 86 K CA -0.249 56.008 56.287 -0.050 0.000 0.812 86 K CB 2.441 34.939 32.500 -0.003 0.000 1.301 86 K HN 1.567 nan 8.250 nan 0.000 0.433 87 G N 1.951 110.659 108.800 -0.153 0.000 2.716 87 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.686 87 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.686 87 G C -2.538 172.193 174.900 -0.283 0.000 1.337 87 G CA -0.421 44.534 45.100 -0.242 0.000 0.829 87 G HN 0.553 nan 8.290 nan 0.000 0.599 88 P HA 0.487 nan 4.420 nan 0.000 0.320 88 P C 1.184 178.161 177.300 -0.538 0.000 1.421 88 P CA 1.498 64.312 63.100 -0.477 0.000 0.868 88 P CB -0.221 31.098 31.700 -0.635 0.000 2.140 89 G N 0.134 108.489 108.800 -0.742 0.000 2.901 89 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.654 89 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.654 89 G C -2.546 172.274 174.900 -0.133 0.000 1.550 89 G CA -0.277 44.602 45.100 -0.368 0.000 0.978 89 G HN 0.568 nan 8.290 nan 0.000 0.566 90 P HA 0.369 nan 4.420 nan 0.000 0.274 90 P C 1.245 178.532 177.300 -0.022 0.000 1.260 90 P CA 1.448 64.542 63.100 -0.010 0.000 0.793 90 P CB 0.387 32.096 31.700 0.015 0.000 1.048 91 G N 0.435 109.233 108.800 -0.003 0.000 2.220 91 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.269 91 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.269 91 G C 1.382 176.276 174.900 -0.011 0.000 0.977 91 G CA 0.707 45.810 45.100 0.006 0.000 0.634 91 G HN 0.678 nan 8.290 nan 0.000 0.539 92 R N 0.586 121.064 120.500 -0.037 0.000 2.117 92 R HA -0.090 4.250 4.340 -0.000 0.000 0.243 92 R C 2.223 178.504 176.300 -0.031 0.000 1.143 92 R CA 2.263 58.331 56.100 -0.053 0.000 0.968 92 R CB -0.213 30.037 30.300 -0.082 0.000 0.863 92 R HN 0.642 nan 8.270 nan 0.000 0.444 93 E N -1.271 118.919 120.200 -0.017 0.000 2.330 93 E HA -0.012 4.338 4.350 -0.000 0.000 0.200 93 E C 1.723 178.328 176.600 0.008 0.000 0.922 93 E CA 0.390 56.786 56.400 -0.007 0.000 0.935 93 E CB 0.333 30.030 29.700 -0.005 0.000 0.917 93 E HN 0.179 nan 8.360 nan 0.000 0.491 94 S N 0.791 116.502 115.700 0.018 0.000 2.368 94 S HA -0.282 4.188 4.470 -0.000 0.000 0.226 94 S C 2.222 176.847 174.600 0.042 0.000 1.044 94 S CA 2.291 60.515 58.200 0.040 0.000 1.062 94 S CB -0.592 62.643 63.200 0.058 0.000 0.931 94 S HN 0.362 nan 8.310 nan 0.000 0.440 95 T N 1.426 115.998 114.554 0.030 0.000 2.597 95 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 95 T C 1.728 176.433 174.700 0.009 0.000 1.053 95 T CA 2.071 64.184 62.100 0.022 0.000 1.165 95 T CB -0.776 68.099 68.868 0.011 0.000 0.863 95 T HN 0.505 nan 8.240 nan 0.000 0.427 96 I N 0.453 121.022 120.570 -0.002 0.000 2.053 96 I HA -0.290 3.880 4.170 -0.000 0.000 0.236 96 I C 2.994 179.117 176.117 0.010 0.000 1.038 96 I CA 2.191 63.485 61.300 -0.010 0.000 1.304 96 I CB -0.550 37.443 38.000 -0.011 0.000 1.023 96 I HN 0.279 nan 8.210 nan 0.000 0.395 97 R N 0.393 120.906 120.500 0.022 0.000 2.162 97 R HA -0.295 4.045 4.340 -0.000 0.000 0.245 97 R C 2.379 178.710 176.300 0.052 0.000 1.129 97 R CA 2.309 58.430 56.100 0.036 0.000 0.940 97 R CB -0.675 29.648 30.300 0.037 0.000 0.875 97 R HN 0.529 nan 8.270 nan 0.000 0.437 98 A N 0.626 123.481 122.820 0.059 0.000 1.877 98 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 98 A C 2.050 179.684 177.584 0.084 0.000 1.186 98 A CA 1.307 53.391 52.037 0.078 0.000 0.620 98 A CB -0.658 18.394 19.000 0.087 0.000 0.822 98 A HN 0.277 nan 8.150 nan 0.000 0.443 99 L N 1.370 122.618 121.223 0.041 0.000 1.971 99 L HA -0.257 4.083 4.340 -0.000 0.000 0.215 99 L C 2.329 179.266 176.870 0.112 0.000 1.072 99 L CA 2.743 57.579 54.840 -0.007 0.000 0.758 99 L CB -0.890 41.097 42.059 -0.120 0.000 0.889 99 L HN 0.680 nan 8.230 nan 0.000 0.433 100 N N -0.328 118.427 118.700 0.091 0.000 2.188 100 N HA -0.175 4.565 4.740 -0.000 0.000 0.184 100 N C 1.670 177.271 175.510 0.153 0.000 1.018 100 N CA 1.476 54.613 53.050 0.145 0.000 0.858 100 N CB -0.073 38.462 38.487 0.079 0.000 0.989 100 N HN 0.446 nan 8.380 nan 0.000 0.426 101 A N 0.677 123.565 122.820 0.114 0.000 2.067 101 A HA 0.188 4.508 4.320 -0.000 0.000 0.219 101 A C 2.087 179.735 177.584 0.107 0.000 1.158 101 A CA 1.218 53.310 52.037 0.092 0.000 0.661 101 A CB -0.636 18.407 19.000 0.073 0.000 0.801 101 A HN 0.486 nan 8.150 nan 0.000 0.452 102 A N -0.882 122.041 122.820 0.172 0.000 2.265 102 A HA 0.426 4.746 4.320 -0.000 0.000 0.213 102 A C 1.379 179.028 177.584 0.108 0.000 1.255 102 A CA 0.835 52.980 52.037 0.181 0.000 0.862 102 A CB -1.357 17.813 19.000 0.285 0.000 0.852 102 A HN 1.911 nan 8.150 nan 0.000 0.484 103 G N -1.323 107.518 108.800 0.068 0.000 2.545 103 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.279 103 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.279 103 G C -0.518 174.232 174.900 -0.251 0.000 1.131 103 G CA -0.216 44.836 45.100 -0.079 0.000 1.100 103 G HN 0.365 nan 8.290 nan 0.000 0.525 104 F N -0.495 119.460 119.950 0.009 0.000 2.539 104 F HA 0.555 5.082 4.527 -0.000 0.000 0.328 104 F C 0.607 176.409 175.800 0.004 0.000 1.148 104 F CA -1.298 56.706 58.000 0.007 0.000 0.940 104 F CB 1.952 40.956 39.000 0.006 0.000 1.194 104 F HN 0.143 nan 8.300 nan 0.000 0.438 105 R N 4.826 125.416 120.500 0.151 0.000 3.152 105 R HA 0.197 4.537 4.340 -0.000 0.000 0.209 105 R C -0.093 176.270 176.300 0.105 0.000 1.649 105 R CA 0.059 56.216 56.100 0.095 0.000 1.185 105 R CB -0.851 29.481 30.300 0.054 0.000 1.258 105 R HN 0.718 nan 8.270 nan 0.000 0.656 106 I N 2.164 122.794 120.570 0.099 0.000 2.892 106 I HA -0.039 4.131 4.170 -0.000 0.000 0.287 106 I C 0.761 176.899 176.117 0.034 0.000 1.205 106 I CA 0.876 62.211 61.300 0.059 0.000 1.409 106 I CB 0.908 38.933 38.000 0.042 0.000 1.367 106 I HN 0.857 nan 8.210 nan 0.000 0.597 107 T N 2.641 117.204 114.554 0.016 0.000 3.429 107 T HA 0.310 4.660 4.350 -0.000 0.000 0.212 107 T C 0.066 174.764 174.700 -0.002 0.000 0.980 107 T CA -0.422 61.683 62.100 0.008 0.000 1.201 107 T CB -0.119 68.753 68.868 0.007 0.000 1.289 107 T HN 0.579 nan 8.240 nan 0.000 0.346 108 N N 0.816 119.509 118.700 -0.012 0.000 2.372 108 N HA 0.659 5.399 4.740 -0.000 0.000 0.291 108 N C -1.412 174.081 175.510 -0.029 0.000 1.024 108 N CA -0.562 52.477 53.050 -0.017 0.000 0.873 108 N CB 1.799 40.276 38.487 -0.017 0.000 1.206 108 N HN 0.481 nan 8.380 nan 0.000 0.486 109 I N 1.356 121.911 120.570 -0.024 0.000 2.362 109 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 109 I C -0.232 175.868 176.117 -0.027 0.000 0.994 109 I CA -0.624 60.657 61.300 -0.031 0.000 1.158 109 I CB 1.282 39.268 38.000 -0.024 0.000 1.315 109 I HN 0.505 nan 8.210 nan 0.000 0.451 110 T N 0.307 114.841 114.554 -0.034 0.000 2.893 110 T HA 0.346 4.696 4.350 -0.000 0.000 0.293 110 T C -0.873 173.813 174.700 -0.023 0.000 1.027 110 T CA -0.864 61.222 62.100 -0.024 0.000 0.988 110 T CB 2.320 71.175 68.868 -0.022 0.000 1.043 110 T HN 0.398 nan 8.240 nan 0.000 0.461 111 D N 1.963 122.354 120.400 -0.015 0.000 2.428 111 D HA 0.308 4.948 4.640 -0.000 0.000 0.221 111 D C 1.214 177.511 176.300 -0.004 0.000 1.123 111 D CA -0.769 53.222 54.000 -0.014 0.000 0.869 111 D CB 0.684 41.474 40.800 -0.016 0.000 1.032 111 D HN 0.497 nan 8.370 nan 0.000 0.506 112 V N 1.418 121.334 119.914 0.004 0.000 3.563 112 V HA 0.158 4.278 4.120 -0.000 0.000 0.299 112 V C 0.793 176.893 176.094 0.009 0.000 1.290 112 V CA -0.345 61.965 62.300 0.018 0.000 1.201 112 V CB -1.198 30.654 31.823 0.048 0.000 1.045 112 V HN 0.405 nan 8.190 nan 0.000 0.425 113 T N 5.821 120.371 114.554 -0.008 0.000 2.738 113 T HA 0.126 4.476 4.350 -0.000 0.000 0.277 113 T C -1.781 172.913 174.700 -0.010 0.000 0.981 113 T CA 0.050 62.137 62.100 -0.022 0.000 1.211 113 T CB 0.200 69.046 68.868 -0.037 0.000 0.932 113 T HN 0.561 nan 8.240 nan 0.000 0.522 114 P HA 0.282 nan 4.420 nan 0.000 0.271 114 P C -0.744 176.551 177.300 -0.009 0.000 1.220 114 P CA -0.431 62.662 63.100 -0.011 0.000 0.768 114 P CB 0.293 31.987 31.700 -0.010 0.000 0.848 115 I N 1.767 122.332 120.570 -0.009 0.000 2.540 115 I HA 0.424 4.594 4.170 -0.000 0.000 0.280 115 I C -2.474 173.634 176.117 -0.014 0.000 1.083 115 I CA -2.568 58.740 61.300 0.013 0.000 1.080 115 I CB 1.443 39.473 38.000 0.051 0.000 1.205 115 I HN 0.102 nan 8.210 nan 0.000 0.459 116 P HA 0.197 nan 4.420 nan 0.000 0.271 116 P C -0.566 176.758 177.300 0.041 0.000 1.216 116 P CA -0.027 63.020 63.100 -0.088 0.000 0.776 116 P CB 0.592 32.266 31.700 -0.044 0.000 0.881 117 H N 1.857 120.929 119.070 0.003 0.000 3.001 117 H HA 0.208 4.764 4.556 -0.000 0.000 0.248 117 H C 0.130 175.460 175.328 0.003 0.000 1.663 117 H CA -0.494 55.556 56.048 0.003 0.000 1.258 117 H CB -1.545 28.218 29.762 0.002 0.000 1.547 117 H HN 0.555 nan 8.280 nan 0.000 0.557 118 N N -0.004 118.756 118.700 0.100 0.000 2.371 118 N HA -0.134 4.606 4.740 -0.000 0.000 0.286 118 N C 0.398 175.930 175.510 0.038 0.000 1.438 118 N CA 0.374 53.457 53.050 0.056 0.000 0.640 118 N CB -0.355 38.164 38.487 0.053 0.000 0.914 118 N HN 0.697 nan 8.380 nan 0.000 0.495 119 G N 0.532 109.343 108.800 0.019 0.000 2.574 119 G HA2 0.180 4.140 3.960 -0.000 0.000 0.158 119 G HA3 0.180 4.140 3.960 -0.000 0.000 0.158 119 G C 0.018 174.921 174.900 0.005 0.000 1.494 119 G CA 0.175 45.280 45.100 0.008 0.000 0.742 119 G HN 0.576 nan 8.290 nan 0.000 0.718 120 C N 2.114 121.415 119.300 0.001 0.000 2.601 120 C HA 0.585 5.045 4.460 -0.000 0.000 0.409 120 C C 0.900 175.894 174.990 0.006 0.000 1.293 120 C CA -0.542 58.477 59.018 0.002 0.000 2.101 120 C CB 0.268 28.007 27.740 -0.001 0.000 2.639 120 C HN 0.455 nan 8.230 nan 0.000 0.592 121 R N 4.628 125.131 120.500 0.006 0.000 2.242 121 R HA 0.221 4.561 4.340 -0.000 0.000 0.334 121 R C -1.823 174.482 176.300 0.007 0.000 1.071 121 R CA -0.661 55.443 56.100 0.007 0.000 0.922 121 R CB 0.421 30.724 30.300 0.005 0.000 1.023 121 R HN 0.649 nan 8.270 nan 0.000 0.458 122 P HA 0.127 nan 4.420 nan 0.000 0.269 122 P C -2.518 174.787 177.300 0.008 0.000 1.215 122 P CA -0.930 62.177 63.100 0.011 0.000 0.780 122 P CB 0.057 31.766 31.700 0.015 0.000 0.898 123 P HA 0.094 nan 4.420 nan 0.000 0.271 123 P C 0.799 178.100 177.300 0.001 0.000 1.216 123 P CA -0.217 62.885 63.100 0.004 0.000 0.771 123 P CB 1.190 32.893 31.700 0.005 0.000 0.864 124 K N 1.970 122.369 120.400 -0.001 0.000 1.980 124 K HA -0.159 4.161 4.320 -0.000 0.000 0.223 124 K C 0.900 177.495 176.600 -0.008 0.000 1.052 124 K CA 1.284 57.569 56.287 -0.004 0.000 0.974 124 K CB -0.522 31.976 32.500 -0.004 0.000 0.734 124 K HN 0.541 nan 8.250 nan 0.000 0.447 125 K N -0.644 119.751 120.400 -0.008 0.000 1.662 125 K HA -0.217 4.103 4.320 -0.000 0.000 0.637 125 K C -0.857 175.732 176.600 -0.018 0.000 1.779 125 K CA 0.882 57.161 56.287 -0.012 0.000 1.097 125 K CB -0.222 32.270 32.500 -0.013 0.000 1.876 125 K HN 0.295 nan 8.250 nan 0.000 0.629 126 R N 0.504 120.990 120.500 -0.024 0.000 3.477 126 R HA -0.230 4.110 4.340 -0.000 0.000 0.144 126 R C 0.163 176.448 176.300 -0.026 0.000 0.906 126 R CA 1.013 57.094 56.100 -0.031 0.000 0.894 126 R CB -0.932 29.340 30.300 -0.047 0.000 2.084 126 R HN 0.551 nan 8.270 nan 0.000 0.297 127 R N 2.046 122.533 120.500 -0.022 0.000 2.754 127 R HA 0.243 4.583 4.340 -0.000 0.000 0.255 127 R C -0.776 175.514 176.300 -0.016 0.000 1.723 127 R CA -0.200 55.889 56.100 -0.018 0.000 1.596 127 R CB 0.515 30.807 30.300 -0.013 0.000 1.424 127 R HN 0.396 nan 8.270 nan 0.000 0.662 128 V N 0.000 119.903 119.914 -0.019 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.290 62.300 -0.017 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