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 3e1c_1_C 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 0.000 176.353 176.300 0.088 0.000 0.893 12 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 12 R CB 0.000 30.244 30.300 -0.093 0.000 0.687 13 K N 0.510 120.995 120.400 0.142 0.000 2.620 13 K HA 0.129 4.449 4.320 -0.000 0.000 0.208 13 K C -0.132 176.530 176.600 0.104 0.000 1.582 13 K CA 0.403 56.776 56.287 0.143 0.000 1.083 13 K CB 0.783 33.406 32.500 0.205 0.000 1.420 13 K HN 0.041 nan 8.250 nan 0.000 0.582 14 Q N 0.256 120.120 119.800 0.107 0.000 2.480 14 Q HA -0.175 4.165 4.340 -0.000 0.000 0.265 14 Q C 0.579 176.621 176.000 0.070 0.000 1.072 14 Q CA 0.786 56.636 55.803 0.079 0.000 1.018 14 Q CB -2.168 26.603 28.738 0.055 0.000 1.433 14 Q HN 0.275 nan 8.270 nan 0.000 0.513 15 V N -1.518 118.444 119.914 0.080 0.000 2.568 15 V HA -0.298 3.822 4.120 -0.000 0.000 0.253 15 V C 1.649 177.775 176.094 0.054 0.000 1.072 15 V CA 2.322 64.659 62.300 0.062 0.000 1.084 15 V CB -0.147 31.711 31.823 0.058 0.000 0.676 15 V HN 0.778 nan 8.190 nan 0.000 0.469 16 S N -1.136 114.601 115.700 0.063 0.000 1.799 16 S HA -0.245 4.225 4.470 -0.000 0.000 0.230 16 S C 0.269 174.905 174.600 0.060 0.000 0.932 16 S CA 1.955 60.189 58.200 0.057 0.000 1.516 16 S CB -1.321 61.902 63.200 0.039 0.000 1.962 16 S HN 0.859 nan 8.310 nan 0.000 0.542 17 D N -0.121 120.310 120.400 0.053 0.000 2.299 17 D HA 0.707 5.347 4.640 -0.000 0.000 0.243 17 D C 0.377 176.707 176.300 0.049 0.000 0.982 17 D CA 0.222 54.251 54.000 0.049 0.000 0.924 17 D CB 1.542 42.361 40.800 0.033 0.000 1.238 17 D HN 0.521 nan 8.370 nan 0.000 0.484 18 G N -0.927 107.900 108.800 0.045 0.000 2.731 18 G HA2 0.602 4.562 3.960 -0.000 0.000 0.309 18 G HA3 0.602 4.562 3.960 -0.000 0.000 0.309 18 G C -1.733 173.176 174.900 0.014 0.000 1.273 18 G CA -0.606 44.510 45.100 0.027 0.000 0.798 18 G HN 0.418 nan 8.290 nan 0.000 0.509 19 V N -0.057 119.859 119.914 0.003 0.000 2.777 19 V HA 0.662 4.782 4.120 -0.000 0.000 0.306 19 V C -0.167 175.896 176.094 -0.052 0.000 1.112 19 V CA -0.431 61.849 62.300 -0.033 0.000 0.917 19 V CB 1.657 33.474 31.823 -0.011 0.000 1.018 19 V HN 1.453 nan 8.190 nan 0.000 0.426 20 A N 2.690 125.437 122.820 -0.122 0.000 2.621 20 A HA 0.549 4.869 4.320 -0.000 0.000 0.329 20 A C -0.210 177.206 177.584 -0.279 0.000 1.458 20 A CA -0.343 51.620 52.037 -0.123 0.000 1.052 20 A CB -0.672 18.277 19.000 -0.085 0.000 1.142 20 A HN 0.973 nan 8.150 nan 0.000 0.523 21 H N 3.070 122.077 119.070 -0.105 0.000 3.362 21 H HA 0.124 4.679 4.556 -0.000 0.000 0.248 21 H C 0.583 175.729 175.328 -0.303 0.000 1.276 21 H CA -0.140 55.774 56.048 -0.223 0.000 1.520 21 H CB -0.133 29.469 29.762 -0.267 0.000 1.624 21 H HN 0.593 nan 8.280 nan 0.000 0.502 22 I N 0.367 120.824 120.570 -0.187 0.000 2.256 22 I HA 0.149 4.319 4.170 -0.000 0.000 0.294 22 I C -0.418 175.650 176.117 -0.081 0.000 1.127 22 I CA -1.152 60.093 61.300 -0.091 0.000 1.247 22 I CB -1.047 36.925 38.000 -0.046 0.000 1.460 22 I HN 0.413 nan 8.210 nan 0.000 0.511 23 H N 5.552 124.657 119.070 0.058 0.000 3.325 23 H HA 0.350 4.906 4.556 -0.000 0.000 0.242 23 H C 1.418 176.765 175.328 0.030 0.000 1.117 23 H CA 0.463 56.544 56.048 0.055 0.000 1.470 23 H CB 0.483 30.285 29.762 0.066 0.000 1.573 23 H HN 0.765 nan 8.280 nan 0.000 0.501 24 A N 2.899 125.771 122.820 0.087 0.000 1.865 24 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 24 A C 1.295 178.864 177.584 -0.024 0.000 1.191 24 A CA 1.569 53.604 52.037 -0.002 0.000 0.623 24 A CB 0.166 19.124 19.000 -0.070 0.000 0.826 24 A HN 0.557 nan 8.150 nan 0.000 0.444 25 S N -4.057 111.630 115.700 -0.022 0.000 2.570 25 S HA 0.516 4.986 4.470 -0.000 0.000 0.270 25 S C -0.066 174.545 174.600 0.018 0.000 1.149 25 S CA -0.680 57.534 58.200 0.024 0.000 0.837 25 S CB 0.357 63.627 63.200 0.117 0.000 1.124 25 S HN 0.249 nan 8.310 nan 0.000 0.465 26 F N 2.076 122.034 119.950 0.013 0.000 2.500 26 F HA -0.037 4.490 4.527 -0.000 0.000 0.294 26 F C 2.042 177.846 175.800 0.008 0.000 1.101 26 F CA 0.834 58.838 58.000 0.007 0.000 1.484 26 F CB 0.018 39.021 39.000 0.005 0.000 1.110 26 F HN 0.440 nan 8.300 nan 0.000 0.603 27 N N -1.748 117.055 118.700 0.172 0.000 2.272 27 N HA 0.062 4.802 4.740 -0.000 0.000 0.228 27 N C -0.069 175.485 175.510 0.072 0.000 1.206 27 N CA 0.274 53.386 53.050 0.103 0.000 0.855 27 N CB 0.417 38.957 38.487 0.089 0.000 1.248 27 N HN 0.160 nan 8.380 nan 0.000 0.476 28 N N -1.381 117.359 118.700 0.067 0.000 3.364 28 N HA 0.368 5.108 4.740 -0.000 0.000 0.294 28 N C -1.949 173.594 175.510 0.056 0.000 1.562 28 N CA -0.054 53.034 53.050 0.065 0.000 0.862 28 N CB 1.117 39.647 38.487 0.071 0.000 1.691 28 N HN -0.245 nan 8.380 nan 0.000 0.572 29 T N 0.949 115.546 114.554 0.072 0.000 3.011 29 T HA 0.585 4.934 4.350 -0.000 0.000 0.303 29 T C -1.201 173.565 174.700 0.111 0.000 0.997 29 T CA -0.186 61.960 62.100 0.076 0.000 1.007 29 T CB 0.546 69.439 68.868 0.042 0.000 1.017 29 T HN 0.332 nan 8.240 nan 0.000 0.443 30 I N 3.060 123.718 120.570 0.145 0.000 2.623 30 I HA 0.292 4.462 4.170 -0.000 0.000 0.275 30 I C -0.059 176.223 176.117 0.276 0.000 1.108 30 I CA -0.681 60.726 61.300 0.178 0.000 1.120 30 I CB 1.295 39.333 38.000 0.062 0.000 1.249 30 I HN 0.321 nan 8.210 nan 0.000 0.500 31 V N 4.556 124.583 119.914 0.189 0.000 2.421 31 V HA 0.193 4.312 4.120 -0.000 0.000 0.271 31 V C 0.473 176.685 176.094 0.197 0.000 1.031 31 V CA 0.290 62.680 62.300 0.149 0.000 1.032 31 V CB 0.437 32.299 31.823 0.065 0.000 1.009 31 V HN 0.698 nan 8.190 nan 0.000 0.477 32 T N 7.057 121.750 114.554 0.231 0.000 2.821 32 T HA 0.477 4.826 4.350 -0.000 0.000 0.307 32 T C -0.200 174.584 174.700 0.140 0.000 1.034 32 T CA -0.328 61.912 62.100 0.233 0.000 0.953 32 T CB 0.528 69.605 68.868 0.348 0.000 0.968 32 T HN 0.263 nan 8.240 nan 0.000 0.462 33 I N 5.092 125.716 120.570 0.090 0.000 2.307 33 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 33 I C 1.078 177.206 176.117 0.018 0.000 1.054 33 I CA -0.758 60.557 61.300 0.026 0.000 1.218 33 I CB -0.029 37.936 38.000 -0.058 0.000 1.398 33 I HN 0.607 nan 8.210 nan 0.000 0.475 34 T N 1.957 116.549 114.554 0.064 0.000 2.929 34 T HA 0.504 4.853 4.350 -0.000 0.000 0.284 34 T C 0.059 174.768 174.700 0.015 0.000 1.014 34 T CA -0.933 61.186 62.100 0.031 0.000 1.051 34 T CB 2.107 71.006 68.868 0.053 0.000 1.028 34 T HN 0.524 nan 8.240 nan 0.000 0.485 35 D N 1.055 121.447 120.400 -0.013 0.000 2.414 35 D HA 0.066 4.705 4.640 -0.000 0.000 0.259 35 D C 1.380 177.687 176.300 0.013 0.000 1.269 35 D CA -0.846 53.149 54.000 -0.008 0.000 1.028 35 D CB 0.547 41.334 40.800 -0.022 0.000 1.093 35 D HN 0.653 nan 8.370 nan 0.000 0.545 36 R N -1.204 119.305 120.500 0.015 0.000 2.303 36 R HA -0.178 4.162 4.340 -0.000 0.000 0.225 36 R C 1.723 178.034 176.300 0.018 0.000 1.114 36 R CA 1.677 57.788 56.100 0.019 0.000 1.007 36 R CB -0.531 29.781 30.300 0.020 0.000 0.861 36 R HN 0.418 nan 8.270 nan 0.000 0.471 37 Q N -0.037 119.772 119.800 0.015 0.000 2.390 37 Q HA 0.201 4.541 4.340 -0.000 0.000 0.216 37 Q C 0.996 177.003 176.000 0.012 0.000 0.916 37 Q CA 1.442 57.252 55.803 0.012 0.000 0.911 37 Q CB 0.659 29.402 28.738 0.008 0.000 1.035 37 Q HN 0.444 nan 8.270 nan 0.000 0.541 38 G N 1.139 109.946 108.800 0.012 0.000 2.143 38 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.175 38 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.175 38 G C -0.358 174.535 174.900 -0.013 0.000 1.004 38 G CA -0.006 45.099 45.100 0.008 0.000 0.671 38 G HN 0.562 nan 8.290 nan 0.000 0.512 39 N N 0.395 119.086 118.700 -0.015 0.000 2.463 39 N HA 0.655 5.394 4.740 -0.000 0.000 0.270 39 N C 0.533 176.022 175.510 -0.035 0.000 1.205 39 N CA -0.039 52.997 53.050 -0.025 0.000 0.974 39 N CB 1.575 40.052 38.487 -0.016 0.000 1.197 39 N HN 0.684 nan 8.380 nan 0.000 0.504 40 A N 0.434 123.231 122.820 -0.039 0.000 2.483 40 A HA 0.236 4.556 4.320 -0.000 0.000 0.238 40 A C 0.650 178.174 177.584 -0.099 0.000 1.070 40 A CA -0.286 51.723 52.037 -0.046 0.000 0.770 40 A CB 0.028 19.009 19.000 -0.032 0.000 1.008 40 A HN 0.866 nan 8.150 nan 0.000 0.497 41 L N 0.977 122.101 121.223 -0.165 0.000 2.463 41 L HA 0.531 4.871 4.340 -0.000 0.000 0.208 41 L C 0.759 177.311 176.870 -0.529 0.000 1.082 41 L CA 0.782 55.350 54.840 -0.452 0.000 0.997 41 L CB 0.421 42.265 42.059 -0.359 0.000 1.953 41 L HN 0.910 nan 8.230 nan 0.000 0.499 42 G N -1.059 107.641 108.800 -0.167 0.000 2.682 42 G HA2 0.466 4.426 3.960 -0.000 0.000 0.290 42 G HA3 0.466 4.426 3.960 -0.000 0.000 0.290 42 G C -2.440 172.591 174.900 0.218 0.000 1.425 42 G CA -0.161 44.961 45.100 0.038 0.000 0.807 42 G HN 0.198 nan 8.290 nan 0.000 0.482 43 W N -0.756 120.533 121.300 -0.018 0.000 3.083 43 W HA 0.854 5.514 4.660 -0.000 0.000 0.333 43 W C -0.817 175.706 176.519 0.008 0.000 1.217 43 W CA -1.093 56.253 57.345 0.002 0.000 1.170 43 W CB 1.155 30.620 29.460 0.008 0.000 1.437 43 W HN 1.452 nan 8.180 nan 0.000 0.557 44 A N 0.899 123.794 122.820 0.125 0.000 2.581 44 A HA 0.759 5.079 4.320 -0.000 0.000 0.290 44 A C -1.551 176.132 177.584 0.165 0.000 1.119 44 A CA -0.459 51.569 52.037 -0.014 0.000 0.670 44 A CB 1.527 20.461 19.000 -0.109 0.000 1.280 44 A HN 0.786 nan 8.150 nan 0.000 0.425 45 T N -1.478 113.151 114.554 0.125 0.000 2.883 45 T HA 0.615 4.964 4.350 -0.000 0.000 0.296 45 T C 1.034 175.823 174.700 0.149 0.000 1.117 45 T CA 0.568 62.763 62.100 0.158 0.000 1.006 45 T CB 1.537 70.525 68.868 0.200 0.000 1.191 45 T HN 1.738 nan 8.240 nan 0.000 0.508 46 A N 1.974 124.907 122.820 0.188 0.000 1.832 46 A HA 0.255 4.574 4.320 -0.000 0.000 0.214 46 A C 2.260 180.062 177.584 0.364 0.000 1.204 46 A CA 2.017 54.248 52.037 0.325 0.000 0.606 46 A CB -1.508 17.644 19.000 0.254 0.000 0.849 46 A HN 0.983 nan 8.150 nan 0.000 0.445 47 G N -0.741 108.207 108.800 0.246 0.000 2.433 47 G HA2 0.066 4.026 3.960 -0.000 0.000 0.216 47 G HA3 0.066 4.026 3.960 -0.000 0.000 0.216 47 G C 1.392 176.348 174.900 0.093 0.000 1.186 47 G CA 1.163 46.376 45.100 0.188 0.000 0.779 47 G HN 0.841 nan 8.290 nan 0.000 0.543 48 G N -0.327 108.527 108.800 0.090 0.000 2.920 48 G HA2 0.166 4.126 3.960 -0.000 0.000 0.208 48 G HA3 0.166 4.126 3.960 -0.000 0.000 0.208 48 G C 1.487 176.399 174.900 0.020 0.000 1.159 48 G CA 0.979 46.118 45.100 0.066 0.000 0.784 48 G HN 0.475 nan 8.290 nan 0.000 0.535 49 S N -0.402 115.287 115.700 -0.018 0.000 2.548 49 S HA 0.389 4.859 4.470 -0.000 0.000 0.215 49 S C 1.498 175.930 174.600 -0.280 0.000 0.976 49 S CA 0.979 59.114 58.200 -0.107 0.000 0.908 49 S CB -0.004 63.159 63.200 -0.063 0.000 0.781 49 S HN 1.044 nan 8.310 nan 0.000 0.519 50 G N 0.312 108.903 108.800 -0.349 0.000 2.215 50 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.187 50 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.187 50 G C 0.099 174.609 174.900 -0.649 0.000 1.039 50 G CA -0.298 44.506 45.100 -0.494 0.000 0.771 50 G HN 0.477 nan 8.290 nan 0.000 0.507 51 F N 0.310 120.279 119.950 0.031 0.000 2.772 51 F HA 0.408 4.935 4.527 -0.000 0.000 0.316 51 F C 1.392 177.212 175.800 0.033 0.000 1.114 51 F CA -0.829 57.191 58.000 0.033 0.000 1.191 51 F CB 0.745 39.769 39.000 0.040 0.000 1.065 51 F HN 0.036 nan 8.300 nan 0.000 0.534 52 R N 2.312 122.896 120.500 0.140 0.000 3.236 52 R HA 0.218 4.558 4.340 -0.000 0.000 0.350 52 R C 0.211 176.566 176.300 0.092 0.000 0.770 52 R CA 0.921 57.080 56.100 0.098 0.000 1.049 52 R CB -0.773 29.562 30.300 0.058 0.000 0.909 52 R HN 0.507 nan 8.270 nan 0.000 0.381 53 G N 0.380 109.237 108.800 0.095 0.000 2.315 53 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.294 53 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.294 53 G C -0.788 174.155 174.900 0.071 0.000 1.300 53 G CA -0.808 44.338 45.100 0.076 0.000 0.843 53 G HN 0.203 nan 8.290 nan 0.000 0.527 54 S N 0.405 116.139 115.700 0.056 0.000 3.120 54 S HA 0.103 4.573 4.470 -0.000 0.000 0.259 54 S C 1.539 176.165 174.600 0.044 0.000 1.191 54 S CA 0.792 59.020 58.200 0.047 0.000 1.257 54 S CB -0.497 62.726 63.200 0.038 0.000 0.964 54 S HN 0.645 nan 8.310 nan 0.000 0.473 55 R N -0.003 120.527 120.500 0.051 0.000 2.551 55 R HA 0.151 4.491 4.340 -0.000 0.000 0.316 55 R C 1.195 177.485 176.300 -0.017 0.000 0.934 55 R CA -0.136 55.984 56.100 0.034 0.000 1.117 55 R CB -0.288 30.053 30.300 0.069 0.000 1.626 55 R HN 0.316 nan 8.270 nan 0.000 0.513 56 K N 0.605 121.020 120.400 0.025 0.000 2.426 56 K HA 0.162 4.482 4.320 -0.000 0.000 0.193 56 K C 0.380 176.961 176.600 -0.032 0.000 1.028 56 K CA 0.376 56.672 56.287 0.015 0.000 1.047 56 K CB 0.507 33.096 32.500 0.148 0.000 0.821 56 K HN -0.027 nan 8.250 nan 0.000 0.513 57 S N 1.988 117.672 115.700 -0.026 0.000 3.489 57 S HA 0.115 4.585 4.470 -0.000 0.000 0.227 57 S C -0.605 173.947 174.600 -0.080 0.000 1.360 57 S CA -0.509 57.664 58.200 -0.045 0.000 0.934 57 S CB -0.104 63.087 63.200 -0.014 0.000 1.410 57 S HN 0.492 nan 8.310 nan 0.000 0.483 58 T N 0.684 115.160 114.554 -0.129 0.000 2.883 58 T HA 0.573 4.923 4.350 -0.000 0.000 0.296 58 T C -2.561 171.968 174.700 -0.285 0.000 1.117 58 T CA -1.777 60.233 62.100 -0.150 0.000 1.006 58 T CB 1.377 70.223 68.868 -0.037 0.000 1.191 58 T HN -0.020 nan 8.240 nan 0.000 0.508 59 P HA 0.087 nan 4.420 nan 0.000 0.221 59 P C 0.734 177.614 177.300 -0.700 0.000 1.145 59 P CA 0.919 63.635 63.100 -0.641 0.000 0.795 59 P CB -0.140 31.067 31.700 -0.820 0.000 0.775 60 F N -0.482 119.398 119.950 -0.117 0.000 2.188 60 F HA 0.119 4.646 4.527 -0.000 0.000 0.289 60 F C 2.553 178.248 175.800 -0.175 0.000 1.082 60 F CA 0.599 58.528 58.000 -0.119 0.000 1.282 60 F CB -1.289 37.633 39.000 -0.131 0.000 1.060 60 F HN -0.187 nan 8.300 nan 0.000 0.493 61 A N 0.648 123.338 122.820 -0.217 0.000 1.908 61 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 61 A C 2.367 179.897 177.584 -0.090 0.000 1.181 61 A CA 1.992 53.790 52.037 -0.399 0.000 0.627 61 A CB -1.303 17.349 19.000 -0.580 0.000 0.818 61 A HN 0.335 nan 8.150 nan 0.000 0.445 62 A N 0.429 123.183 122.820 -0.109 0.000 1.858 62 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 62 A C 2.207 179.777 177.584 -0.023 0.000 1.190 62 A CA 1.921 53.923 52.037 -0.060 0.000 0.617 62 A CB -0.850 18.089 19.000 -0.101 0.000 0.827 62 A HN 0.791 nan 8.150 nan 0.000 0.443 63 Q N -0.606 119.170 119.800 -0.040 0.000 2.291 63 Q HA -0.054 4.286 4.340 -0.000 0.000 0.205 63 Q C 1.709 177.738 176.000 0.049 0.000 0.970 63 Q CA 1.566 57.370 55.803 0.000 0.000 0.876 63 Q CB -0.575 28.160 28.738 -0.005 0.000 0.935 63 Q HN 0.344 nan 8.270 nan 0.000 0.455 64 V N 1.909 121.876 119.914 0.088 0.000 2.229 64 V HA -0.259 3.860 4.120 -0.000 0.000 0.243 64 V C 2.615 178.766 176.094 0.094 0.000 1.042 64 V CA 1.811 64.184 62.300 0.123 0.000 1.000 64 V CB -1.225 30.738 31.823 0.234 0.000 0.637 64 V HN 0.563 nan 8.190 nan 0.000 0.446 65 A N 0.124 123.013 122.820 0.115 0.000 1.954 65 A HA -0.345 3.974 4.320 -0.000 0.000 0.222 65 A C 2.365 179.980 177.584 0.050 0.000 1.199 65 A CA 2.996 55.087 52.037 0.090 0.000 0.657 65 A CB -1.014 18.049 19.000 0.106 0.000 0.823 65 A HN 0.692 nan 8.150 nan 0.000 0.463 66 A N -1.169 121.672 122.820 0.035 0.000 1.873 66 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 66 A C 2.068 179.656 177.584 0.006 0.000 1.186 66 A CA 1.797 53.844 52.037 0.016 0.000 0.616 66 A CB -0.492 18.515 19.000 0.012 0.000 0.823 66 A HN 0.668 nan 8.150 nan 0.000 0.442 67 E N -0.941 119.273 120.200 0.022 0.000 2.152 67 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 67 E C 1.912 178.514 176.600 0.003 0.000 0.983 67 E CA 0.450 56.866 56.400 0.027 0.000 0.818 67 E CB 0.069 29.797 29.700 0.047 0.000 0.758 67 E HN 0.312 nan 8.360 nan 0.000 0.467 68 R N -0.254 120.242 120.500 -0.007 0.000 2.280 68 R HA -0.026 4.313 4.340 -0.000 0.000 0.207 68 R C 2.032 178.277 176.300 -0.093 0.000 1.043 68 R CA 0.348 56.423 56.100 -0.042 0.000 1.006 68 R CB -1.245 29.036 30.300 -0.033 0.000 0.885 68 R HN 0.238 nan 8.270 nan 0.000 0.467 69 C N -0.497 118.753 119.300 -0.083 0.000 2.518 69 C HA 0.153 4.613 4.460 -0.000 0.000 0.279 69 C C 2.648 177.539 174.990 -0.165 0.000 1.279 69 C CA 0.824 59.772 59.018 -0.117 0.000 1.703 69 C CB -0.909 26.785 27.740 -0.077 0.000 2.072 69 C HN 0.566 nan 8.230 nan 0.000 0.487 70 A N 0.620 123.324 122.820 -0.193 0.000 1.948 70 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 70 A C 1.757 179.254 177.584 -0.146 0.000 1.177 70 A CA 2.430 54.252 52.037 -0.358 0.000 0.636 70 A CB -0.750 18.185 19.000 -0.108 0.000 0.815 70 A HN 0.667 nan 8.150 nan 0.000 0.449 71 D N 0.071 120.452 120.400 -0.031 0.000 2.116 71 D HA -0.122 4.518 4.640 -0.000 0.000 0.193 71 D C 2.154 178.469 176.300 0.025 0.000 0.998 71 D CA 1.875 55.889 54.000 0.024 0.000 0.836 71 D CB -0.456 40.337 40.800 -0.011 0.000 0.951 71 D HN 0.476 nan 8.370 nan 0.000 0.449 72 A N 0.392 123.208 122.820 -0.006 0.000 2.021 72 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 72 A C 2.446 180.153 177.584 0.204 0.000 1.163 72 A CA 0.390 52.458 52.037 0.051 0.000 0.676 72 A CB -0.377 18.643 19.000 0.033 0.000 0.818 72 A HN 0.116 nan 8.150 nan 0.000 0.453 73 V N 0.422 120.394 119.914 0.097 0.000 2.469 73 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 73 V C 2.513 178.798 176.094 0.317 0.000 1.064 73 V CA 2.351 64.717 62.300 0.109 0.000 1.066 73 V CB -0.641 30.960 31.823 -0.370 0.000 0.667 73 V HN 0.580 nan 8.190 nan 0.000 0.461 74 K N 0.669 121.266 120.400 0.329 0.000 2.113 74 K HA -0.251 4.069 4.320 -0.000 0.000 0.208 74 K C 2.095 178.833 176.600 0.230 0.000 1.047 74 K CA 2.015 58.561 56.287 0.432 0.000 0.928 74 K CB -0.281 32.410 32.500 0.319 0.000 0.716 74 K HN 0.585 nan 8.250 nan 0.000 0.446 75 E N -1.441 118.815 120.200 0.094 0.000 2.158 75 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 75 E C 0.786 177.340 176.600 -0.077 0.000 0.982 75 E CA 0.628 56.972 56.400 -0.093 0.000 0.823 75 E CB 0.005 29.528 29.700 -0.295 0.000 0.766 75 E HN 0.439 nan 8.360 nan 0.000 0.468 76 Y N -0.123 120.218 120.300 0.068 0.000 2.519 76 Y HA 0.209 4.759 4.550 -0.000 0.000 0.311 76 Y C 1.086 177.026 175.900 0.066 0.000 1.207 76 Y CA 0.375 58.511 58.100 0.059 0.000 1.289 76 Y CB 0.269 38.762 38.460 0.055 0.000 1.059 76 Y HN 0.073 nan 8.280 nan 0.000 0.507 77 G N 1.903 110.825 108.800 0.203 0.000 2.370 77 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.295 77 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.295 77 G C -0.396 174.590 174.900 0.144 0.000 1.045 77 G CA 0.036 45.220 45.100 0.140 0.000 1.199 77 G HN 0.354 nan 8.290 nan 0.000 0.513 78 I N -0.073 120.611 120.570 0.189 0.000 2.410 78 I HA 0.431 4.600 4.170 -0.000 0.000 0.286 78 I C 0.765 176.977 176.117 0.158 0.000 1.009 78 I CA -0.994 60.418 61.300 0.187 0.000 1.111 78 I CB 1.083 39.219 38.000 0.227 0.000 1.262 78 I HN 0.251 nan 8.210 nan 0.000 0.443 79 K N 5.953 126.397 120.400 0.072 0.000 2.284 79 K HA 0.133 4.453 4.320 -0.000 0.000 0.198 79 K C 0.222 176.828 176.600 0.009 0.000 1.048 79 K CA 0.400 56.683 56.287 -0.007 0.000 0.987 79 K CB 0.284 32.779 32.500 -0.008 0.000 0.800 79 K HN 0.710 nan 8.250 nan 0.000 0.486 80 N N 0.492 119.231 118.700 0.064 0.000 2.610 80 N HA 0.418 5.157 4.740 -0.000 0.000 0.264 80 N C -1.284 174.280 175.510 0.091 0.000 1.348 80 N CA -0.764 52.327 53.050 0.068 0.000 0.819 80 N CB 1.938 40.443 38.487 0.030 0.000 1.521 80 N HN -0.136 nan 8.380 nan 0.000 0.497 81 L N -2.914 118.355 121.223 0.077 0.000 2.600 81 L HA 0.673 5.013 4.340 -0.000 0.000 0.257 81 L C -0.494 176.387 176.870 0.018 0.000 1.048 81 L CA -0.977 53.894 54.840 0.051 0.000 0.869 81 L CB 1.206 43.303 42.059 0.063 0.000 1.482 81 L HN 0.781 nan 8.230 nan 0.000 0.408 82 E N 0.060 120.255 120.200 -0.008 0.000 2.264 82 E HA 0.803 5.153 4.350 -0.000 0.000 0.260 82 E C -1.424 175.133 176.600 -0.071 0.000 0.961 82 E CA -1.100 55.280 56.400 -0.032 0.000 0.834 82 E CB 2.435 32.115 29.700 -0.032 0.000 1.230 82 E HN 0.407 nan 8.360 nan 0.000 0.412 83 V N 1.938 121.800 119.914 -0.087 0.000 2.384 83 V HA 0.302 4.422 4.120 -0.000 0.000 0.287 83 V C -0.160 175.830 176.094 -0.173 0.000 1.020 83 V CA -0.548 61.671 62.300 -0.135 0.000 0.850 83 V CB 1.138 32.908 31.823 -0.088 0.000 0.987 83 V HN 0.707 nan 8.190 nan 0.000 0.436 84 M N 4.899 124.313 119.600 -0.311 0.000 2.036 84 M HA 0.378 4.858 4.480 -0.000 0.000 0.337 84 M C -0.793 175.360 176.300 -0.245 0.000 1.012 84 M CA -0.543 54.563 55.300 -0.324 0.000 0.962 84 M CB 1.639 33.893 32.600 -0.578 0.000 1.423 84 M HN 0.419 nan 8.290 nan 0.000 0.405 85 V N 5.005 124.849 119.914 -0.118 0.000 2.313 85 V HA 0.124 4.244 4.120 -0.000 0.000 0.252 85 V C 0.660 176.744 176.094 -0.018 0.000 1.112 85 V CA 0.166 62.426 62.300 -0.066 0.000 0.984 85 V CB -0.315 31.481 31.823 -0.046 0.000 1.157 85 V HN 0.797 nan 8.190 nan 0.000 0.493 86 K N 2.571 122.975 120.400 0.007 0.000 2.374 86 K HA 0.341 4.661 4.320 -0.000 0.000 0.202 86 K C 1.006 177.645 176.600 0.064 0.000 1.040 86 K CA 0.248 56.561 56.287 0.044 0.000 1.085 86 K CB 1.289 33.835 32.500 0.076 0.000 0.873 86 K HN 0.679 nan 8.250 nan 0.000 0.539 87 G N 3.363 112.199 108.800 0.060 0.000 4.142 87 G HA2 0.195 4.155 3.960 -0.000 0.000 0.310 87 G HA3 0.195 4.155 3.960 -0.000 0.000 0.310 87 G C -2.912 172.052 174.900 0.105 0.000 1.384 87 G CA -0.809 44.366 45.100 0.125 0.000 0.838 87 G HN -0.136 nan 8.290 nan 0.000 0.512 88 P HA 0.747 nan 4.420 nan 0.000 0.282 88 P C 0.501 177.819 177.300 0.030 0.000 1.287 88 P CA 0.014 63.149 63.100 0.058 0.000 0.792 88 P CB 2.263 34.008 31.700 0.076 0.000 1.163 89 G N -1.400 107.232 108.800 -0.279 0.000 2.361 89 G HA2 0.082 4.042 3.960 -0.000 0.000 0.331 89 G HA3 0.082 4.042 3.960 -0.000 0.000 0.331 89 G C -3.353 171.158 174.900 -0.649 0.000 1.324 89 G CA -0.939 43.546 45.100 -1.025 0.000 0.984 89 G HN 0.305 nan 8.290 nan 0.000 0.586 90 P HA 0.392 nan 4.420 nan 0.000 0.260 90 P C 0.291 177.455 177.300 -0.228 0.000 1.207 90 P CA 0.915 63.801 63.100 -0.357 0.000 0.780 90 P CB 0.819 32.348 31.700 -0.284 0.000 0.789 91 G N 3.118 111.811 108.800 -0.179 0.000 2.728 91 G HA2 0.211 4.171 3.960 -0.000 0.000 0.296 91 G HA3 0.211 4.171 3.960 -0.000 0.000 0.296 91 G C 0.837 175.656 174.900 -0.135 0.000 1.401 91 G CA -0.449 44.548 45.100 -0.172 0.000 1.007 91 G HN 0.174 nan 8.290 nan 0.000 0.527 92 R N 1.554 121.971 120.500 -0.138 0.000 2.228 92 R HA -0.185 4.155 4.340 -0.000 0.000 0.259 92 R C 1.299 177.553 176.300 -0.077 0.000 1.183 92 R CA 2.029 58.066 56.100 -0.105 0.000 1.002 92 R CB 0.193 30.431 30.300 -0.102 0.000 0.879 92 R HN 0.571 nan 8.270 nan 0.000 0.467 93 E N -2.419 117.735 120.200 -0.076 0.000 2.641 93 E HA 0.104 4.454 4.350 -0.000 0.000 0.224 93 E C 1.173 177.738 176.600 -0.058 0.000 0.951 93 E CA 0.497 56.862 56.400 -0.059 0.000 1.102 93 E CB 0.863 30.533 29.700 -0.051 0.000 1.091 93 E HN 0.352 nan 8.360 nan 0.000 0.507 94 S N -0.157 115.499 115.700 -0.074 0.000 2.371 94 S HA -0.212 4.258 4.470 -0.000 0.000 0.224 94 S C 2.159 176.728 174.600 -0.052 0.000 1.029 94 S CA 1.472 59.625 58.200 -0.078 0.000 0.978 94 S CB -0.999 62.130 63.200 -0.119 0.000 0.833 94 S HN 0.325 nan 8.310 nan 0.000 0.466 95 T N 2.888 117.415 114.554 -0.045 0.000 2.505 95 T HA -0.243 4.107 4.350 -0.000 0.000 0.259 95 T C 1.792 176.481 174.700 -0.018 0.000 1.158 95 T CA 1.833 63.917 62.100 -0.025 0.000 1.190 95 T CB -1.392 67.463 68.868 -0.023 0.000 0.864 95 T HN 0.435 nan 8.240 nan 0.000 0.413 96 I N 1.581 122.137 120.570 -0.023 0.000 2.087 96 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 96 I C 3.272 179.389 176.117 -0.000 0.000 1.054 96 I CA 2.036 63.327 61.300 -0.014 0.000 1.311 96 I CB -0.507 37.479 38.000 -0.024 0.000 1.024 96 I HN 0.240 nan 8.210 nan 0.000 0.402 97 R N 0.685 121.179 120.500 -0.009 0.000 2.094 97 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 97 R C 2.466 178.774 176.300 0.013 0.000 1.137 97 R CA 1.837 57.935 56.100 -0.003 0.000 0.943 97 R CB -0.702 29.587 30.300 -0.017 0.000 0.850 97 R HN 0.450 nan 8.270 nan 0.000 0.433 98 A N 1.170 123.998 122.820 0.013 0.000 1.908 98 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 98 A C 2.265 179.885 177.584 0.060 0.000 1.181 98 A CA 1.264 53.319 52.037 0.030 0.000 0.627 98 A CB -0.537 18.475 19.000 0.020 0.000 0.818 98 A HN 0.174 nan 8.150 nan 0.000 0.445 99 L N -0.764 120.494 121.223 0.058 0.000 1.994 99 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 99 L C 2.472 179.447 176.870 0.174 0.000 1.071 99 L CA 1.876 56.781 54.840 0.108 0.000 0.745 99 L CB -0.670 41.428 42.059 0.066 0.000 0.892 99 L HN 0.559 nan 8.230 nan 0.000 0.431 100 N N -0.273 118.492 118.700 0.108 0.000 2.069 100 N HA -0.220 4.520 4.740 -0.000 0.000 0.191 100 N C 1.838 177.385 175.510 0.063 0.000 1.031 100 N CA 1.389 54.489 53.050 0.083 0.000 0.852 100 N CB -0.080 38.433 38.487 0.043 0.000 1.018 100 N HN 0.326 nan 8.380 nan 0.000 0.423 101 A N 0.268 123.121 122.820 0.056 0.000 1.940 101 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 101 A C 2.103 179.722 177.584 0.058 0.000 1.176 101 A CA 1.735 53.798 52.037 0.044 0.000 0.631 101 A CB -1.014 18.007 19.000 0.035 0.000 0.814 101 A HN 0.454 nan 8.150 nan 0.000 0.446 102 A N -2.167 120.720 122.820 0.111 0.000 2.235 102 A HA 0.413 4.733 4.320 -0.000 0.000 0.208 102 A C 1.673 179.363 177.584 0.176 0.000 1.172 102 A CA 1.320 53.458 52.037 0.168 0.000 0.786 102 A CB -0.798 18.345 19.000 0.237 0.000 0.804 102 A HN 1.803 nan 8.150 nan 0.000 0.479 103 G N -2.149 106.665 108.800 0.022 0.000 2.336 103 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.194 103 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.194 103 G C -0.018 174.618 174.900 -0.441 0.000 0.999 103 G CA -0.221 44.708 45.100 -0.286 0.000 0.669 103 G HN 0.341 nan 8.290 nan 0.000 0.482 104 F N 2.848 122.803 119.950 0.009 0.000 2.359 104 F HA 0.616 5.143 4.527 -0.000 0.000 0.355 104 F C 0.809 176.610 175.800 0.001 0.000 1.132 104 F CA -0.899 57.106 58.000 0.009 0.000 1.246 104 F CB 0.849 39.857 39.000 0.013 0.000 1.569 104 F HN -0.177 nan 8.300 nan 0.000 0.561 105 R N 2.821 123.344 120.500 0.038 0.000 2.543 105 R HA 0.073 4.413 4.340 -0.000 0.000 0.348 105 R C -0.073 176.252 176.300 0.041 0.000 0.981 105 R CA -0.241 55.872 56.100 0.022 0.000 1.019 105 R CB -0.939 29.353 30.300 -0.014 0.000 0.944 105 R HN 0.624 nan 8.270 nan 0.000 0.425 106 I N -0.151 120.443 120.570 0.040 0.000 2.769 106 I HA -0.028 4.142 4.170 -0.000 0.000 0.285 106 I C 1.288 177.410 176.117 0.009 0.000 1.173 106 I CA 0.306 61.620 61.300 0.023 0.000 1.389 106 I CB 0.662 38.670 38.000 0.013 0.000 1.404 106 I HN 0.602 nan 8.210 nan 0.000 0.544 107 T N 1.716 116.274 114.554 0.007 0.000 2.976 107 T HA 0.102 4.451 4.350 -0.000 0.000 0.257 107 T C 0.678 175.375 174.700 -0.005 0.000 1.051 107 T CA 0.531 62.632 62.100 0.001 0.000 1.141 107 T CB -0.190 68.680 68.868 0.003 0.000 0.881 107 T HN 0.700 nan 8.240 nan 0.000 0.461 108 N N -0.586 118.108 118.700 -0.010 0.000 2.329 108 N HA 0.515 5.255 4.740 -0.000 0.000 0.282 108 N C -2.151 173.343 175.510 -0.028 0.000 1.198 108 N CA -0.936 52.104 53.050 -0.017 0.000 0.790 108 N CB 1.674 40.152 38.487 -0.015 0.000 1.579 108 N HN 0.102 nan 8.380 nan 0.000 0.475 109 I N 1.665 122.218 120.570 -0.028 0.000 2.621 109 I HA 0.238 4.408 4.170 -0.000 0.000 0.276 109 I C -0.108 175.988 176.117 -0.034 0.000 1.118 109 I CA -0.227 61.052 61.300 -0.035 0.000 1.159 109 I CB 1.133 39.116 38.000 -0.028 0.000 1.357 109 I HN 0.438 nan 8.210 nan 0.000 0.513 110 T N 2.761 117.288 114.554 -0.046 0.000 3.414 110 T HA 0.074 4.424 4.350 -0.000 0.000 0.304 110 T C 0.188 174.864 174.700 -0.040 0.000 1.241 110 T CA -0.137 61.940 62.100 -0.039 0.000 1.076 110 T CB -0.438 68.403 68.868 -0.045 0.000 1.134 110 T HN 0.279 nan 8.240 nan 0.000 0.759 111 D N 3.269 123.653 120.400 -0.027 0.000 2.517 111 D HA 0.107 4.747 4.640 -0.000 0.000 0.220 111 D C 1.132 177.427 176.300 -0.009 0.000 1.158 111 D CA -0.364 53.623 54.000 -0.021 0.000 0.992 111 D CB 0.300 41.089 40.800 -0.019 0.000 1.058 111 D HN 0.382 nan 8.370 nan 0.000 0.516 112 V N 1.134 121.044 119.914 -0.007 0.000 3.319 112 V HA 0.209 4.329 4.120 -0.000 0.000 0.317 112 V C 1.052 177.149 176.094 0.005 0.000 1.411 112 V CA -0.535 61.768 62.300 0.005 0.000 1.112 112 V CB -0.347 31.483 31.823 0.012 0.000 1.031 112 V HN 0.330 nan 8.190 nan 0.000 0.448 113 T N 4.890 119.444 114.554 0.000 0.000 2.576 113 T HA 0.089 4.439 4.350 -0.000 0.000 0.251 113 T C -1.910 172.775 174.700 -0.025 0.000 1.050 113 T CA -0.299 61.801 62.100 -0.000 0.000 1.286 113 T CB -0.418 68.456 68.868 0.009 0.000 1.028 113 T HN 0.577 nan 8.240 nan 0.000 0.509 114 P HA 0.094 nan 4.420 nan 0.000 0.262 114 P C 0.948 178.165 177.300 -0.138 0.000 1.199 114 P CA -0.364 62.688 63.100 -0.080 0.000 0.763 114 P CB 0.319 31.995 31.700 -0.040 0.000 0.790 115 I N 4.041 124.440 120.570 -0.284 0.000 2.181 115 I HA -0.166 4.004 4.170 -0.000 0.000 0.247 115 I C -0.497 175.524 176.117 -0.160 0.000 1.081 115 I CA 1.686 62.825 61.300 -0.269 0.000 1.340 115 I CB -2.035 35.654 38.000 -0.517 0.000 1.036 115 I HN 0.484 nan 8.210 nan 0.000 0.417 116 P HA 0.096 nan 4.420 nan 0.000 0.274 116 P C -0.657 176.575 177.300 -0.113 0.000 1.246 116 P CA -0.018 62.990 63.100 -0.154 0.000 0.795 116 P CB 0.409 32.071 31.700 -0.064 0.000 1.006 117 H N -0.141 118.927 119.070 -0.004 0.000 2.505 117 H HA 0.064 4.619 4.556 -0.000 0.000 0.351 117 H C 1.582 176.907 175.328 -0.006 0.000 1.151 117 H CA -0.114 55.932 56.048 -0.004 0.000 1.339 117 H CB 0.678 30.440 29.762 -0.001 0.000 1.483 117 H HN 0.500 nan 8.280 nan 0.000 0.558 118 N N 1.700 120.483 118.700 0.137 0.000 2.287 118 N HA -0.307 4.433 4.740 -0.000 0.000 0.195 118 N C 1.970 177.505 175.510 0.042 0.000 0.922 118 N CA 2.330 55.419 53.050 0.065 0.000 0.929 118 N CB -0.503 38.013 38.487 0.047 0.000 1.068 118 N HN 0.749 nan 8.380 nan 0.000 0.696 119 G N -0.246 108.580 108.800 0.044 0.000 2.433 119 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.216 119 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.216 119 G C 2.086 177.000 174.900 0.024 0.000 1.186 119 G CA 1.311 46.426 45.100 0.026 0.000 0.779 119 G HN 0.740 nan 8.290 nan 0.000 0.543 120 C N 1.131 120.452 119.300 0.033 0.000 2.419 120 C HA 0.129 4.589 4.460 -0.000 0.000 0.283 120 C C 1.636 176.632 174.990 0.010 0.000 1.373 120 C CA 0.238 59.269 59.018 0.021 0.000 1.781 120 C CB -1.285 26.470 27.740 0.024 0.000 1.886 120 C HN 0.781 nan 8.230 nan 0.000 0.520 121 R N -0.384 120.122 120.500 0.011 0.000 2.939 121 R HA -0.145 4.195 4.340 -0.000 0.000 0.255 121 R C -2.204 174.090 176.300 -0.011 0.000 0.882 121 R CA 0.718 56.818 56.100 0.001 0.000 0.658 121 R CB -2.795 27.506 30.300 0.001 0.000 1.447 121 R HN 0.601 nan 8.270 nan 0.000 0.506 122 P HA 0.168 nan 4.420 nan 0.000 0.270 122 P C -1.981 175.298 177.300 -0.036 0.000 1.223 122 P CA -1.129 61.952 63.100 -0.032 0.000 0.785 122 P CB -0.033 31.640 31.700 -0.046 0.000 0.923 123 P HA -0.058 nan 4.420 nan 0.000 0.257 123 P C 0.808 178.086 177.300 -0.037 0.000 1.153 123 P CA 0.573 63.653 63.100 -0.034 0.000 0.762 123 P CB 0.123 31.802 31.700 -0.034 0.000 0.743 124 K N 2.410 122.793 120.400 -0.028 0.000 2.217 124 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 124 K C 0.637 177.222 176.600 -0.025 0.000 1.051 124 K CA 0.507 56.778 56.287 -0.026 0.000 0.952 124 K CB -0.069 32.419 32.500 -0.019 0.000 0.736 124 K HN 0.461 nan 8.250 nan 0.000 0.453 125 K N 0.099 120.485 120.400 -0.023 0.000 1.903 125 K HA -0.250 4.070 4.320 -0.000 0.000 0.489 125 K C -0.193 176.398 176.600 -0.015 0.000 1.748 125 K CA 0.891 57.166 56.287 -0.020 0.000 0.898 125 K CB -0.544 31.939 32.500 -0.027 0.000 1.381 125 K HN 0.140 nan 8.250 nan 0.000 0.745 126 R N 1.195 121.688 120.500 -0.012 0.000 2.740 126 R HA -0.086 4.254 4.340 -0.000 0.000 0.263 126 R C 1.490 177.784 176.300 -0.011 0.000 0.997 126 R CA 0.698 56.793 56.100 -0.008 0.000 1.108 126 R CB 0.125 30.422 30.300 -0.005 0.000 0.969 126 R HN 0.364 nan 8.270 nan 0.000 0.431 127 R N 0.661 121.156 120.500 -0.008 0.000 2.211 127 R HA -0.117 4.223 4.340 -0.000 0.000 0.240 127 R C 0.847 177.142 176.300 -0.009 0.000 1.144 127 R CA 0.705 56.800 56.100 -0.009 0.000 0.992 127 R CB -0.423 29.874 30.300 -0.005 0.000 0.869 127 R HN 0.322 nan 8.270 nan 0.000 0.462 128 V N 0.000 119.910 119.914 -0.007 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 128 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556