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 2qbh_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 0.000 176.181 176.300 -0.198 0.000 0.893 12 R CA 0.000 55.878 56.100 -0.370 0.000 0.921 12 R CB 0.000 29.985 30.300 -0.524 0.000 0.687 13 K N 0.929 121.268 120.400 -0.103 0.000 2.481 13 K HA 0.233 4.553 4.320 -0.000 0.000 0.210 13 K C -0.588 176.074 176.600 0.103 0.000 1.161 13 K CA -0.265 56.057 56.287 0.058 0.000 1.023 13 K CB 1.048 33.655 32.500 0.179 0.000 0.971 13 K HN 0.007 nan 8.250 nan 0.000 0.577 14 Q N 0.280 120.152 119.800 0.121 0.000 2.397 14 Q HA -0.146 4.194 4.340 -0.000 0.000 0.339 14 Q C 0.487 176.564 176.000 0.128 0.000 1.314 14 Q CA 0.395 56.267 55.803 0.114 0.000 0.927 14 Q CB -1.846 26.928 28.738 0.060 0.000 1.037 14 Q HN 0.131 nan 8.270 nan 0.000 0.305 15 V N -0.398 119.610 119.914 0.156 0.000 3.125 15 V HA -0.112 4.008 4.120 -0.000 0.000 0.249 15 V C 1.572 177.709 176.094 0.072 0.000 1.113 15 V CA 1.145 63.505 62.300 0.099 0.000 1.106 15 V CB 0.020 31.881 31.823 0.064 0.000 0.768 15 V HN 0.838 nan 8.190 nan 0.000 0.468 16 S N 0.031 115.783 115.700 0.086 0.000 1.794 16 S HA -0.242 4.228 4.470 -0.000 0.000 0.226 16 S C 0.369 175.012 174.600 0.073 0.000 0.924 16 S CA 1.827 60.071 58.200 0.074 0.000 1.546 16 S CB -1.128 62.104 63.200 0.053 0.000 2.033 16 S HN 0.925 nan 8.310 nan 0.000 0.543 17 D N 0.653 121.083 120.400 0.049 0.000 2.891 17 D HA 0.589 5.229 4.640 -0.000 0.000 0.224 17 D C -0.098 176.201 176.300 -0.001 0.000 1.321 17 D CA 0.187 54.206 54.000 0.031 0.000 0.929 17 D CB 1.324 42.140 40.800 0.026 0.000 1.551 17 D HN 0.507 nan 8.370 nan 0.000 0.574 18 G N 0.125 108.907 108.800 -0.029 0.000 3.183 18 G HA2 0.735 4.695 3.960 -0.000 0.000 0.247 18 G HA3 0.735 4.695 3.960 -0.000 0.000 0.247 18 G C -0.765 174.076 174.900 -0.099 0.000 1.211 18 G CA -0.338 44.725 45.100 -0.060 0.000 0.835 18 G HN 0.849 nan 8.290 nan 0.000 0.604 19 V N -3.108 116.724 119.914 -0.135 0.000 2.962 19 V HA 0.893 5.013 4.120 -0.000 0.000 0.313 19 V C -0.277 175.651 176.094 -0.277 0.000 1.099 19 V CA -0.853 61.318 62.300 -0.216 0.000 0.971 19 V CB 1.371 33.038 31.823 -0.260 0.000 1.028 19 V HN 1.586 nan 8.190 nan 0.000 0.430 20 A N 2.577 125.209 122.820 -0.313 0.000 2.267 20 A HA 0.720 5.040 4.320 -0.000 0.000 0.315 20 A C -0.373 177.045 177.584 -0.277 0.000 1.297 20 A CA -0.531 51.353 52.037 -0.255 0.000 0.865 20 A CB 0.141 19.005 19.000 -0.228 0.000 1.165 20 A HN 0.959 nan 8.150 nan 0.000 0.513 21 H N 2.166 121.214 119.070 -0.037 0.000 2.502 21 H HA 0.476 5.032 4.556 -0.000 0.000 0.327 21 H C -0.634 174.695 175.328 0.002 0.000 1.099 21 H CA 0.181 56.219 56.048 -0.017 0.000 1.323 21 H CB 1.315 31.067 29.762 -0.017 0.000 1.450 21 H HN 0.539 nan 8.280 nan 0.000 0.502 22 I N 2.702 123.347 120.570 0.126 0.000 2.447 22 I HA 0.047 4.217 4.170 -0.000 0.000 0.287 22 I C -0.221 175.963 176.117 0.110 0.000 1.023 22 I CA -0.569 60.784 61.300 0.088 0.000 1.083 22 I CB 1.609 39.626 38.000 0.027 0.000 1.245 22 I HN 0.498 nan 8.210 nan 0.000 0.434 23 H N 5.756 124.821 119.070 -0.008 0.000 2.702 23 H HA 0.517 5.073 4.556 -0.000 0.000 0.252 23 H C 0.065 175.365 175.328 -0.047 0.000 1.493 23 H CA -0.470 55.557 56.048 -0.034 0.000 1.273 23 H CB 0.789 30.522 29.762 -0.047 0.000 1.537 23 H HN 0.680 nan 8.280 nan 0.000 0.547 24 A N 3.732 126.443 122.820 -0.181 0.000 2.906 24 A HA 0.288 4.608 4.320 -0.000 0.000 0.289 24 A C 0.371 177.769 177.584 -0.309 0.000 1.675 24 A CA -0.026 51.894 52.037 -0.195 0.000 1.372 24 A CB -0.871 18.024 19.000 -0.175 0.000 1.091 24 A HN 0.648 nan 8.150 nan 0.000 0.579 25 S N 0.757 116.307 115.700 -0.249 0.000 2.578 25 S HA 0.527 4.997 4.470 -0.000 0.000 0.283 25 S C 0.439 174.964 174.600 -0.124 0.000 1.195 25 S CA -0.464 57.608 58.200 -0.215 0.000 1.050 25 S CB 0.328 63.476 63.200 -0.087 0.000 1.012 25 S HN 0.365 nan 8.310 nan 0.000 0.511 26 F N 1.713 121.630 119.950 -0.055 0.000 2.411 26 F HA -0.036 4.491 4.527 -0.000 0.000 0.299 26 F C 1.878 177.663 175.800 -0.025 0.000 1.077 26 F CA 1.015 58.993 58.000 -0.036 0.000 1.439 26 F CB -0.316 38.666 39.000 -0.030 0.000 1.085 26 F HN 0.609 nan 8.300 nan 0.000 0.564 27 N N -1.547 117.235 118.700 0.137 0.000 2.266 27 N HA 0.090 4.830 4.740 -0.000 0.000 0.217 27 N C -0.217 175.325 175.510 0.053 0.000 1.211 27 N CA 0.166 53.268 53.050 0.087 0.000 0.881 27 N CB 0.518 39.054 38.487 0.081 0.000 1.153 27 N HN 0.246 nan 8.380 nan 0.000 0.489 28 N N -0.604 118.123 118.700 0.045 0.000 2.591 28 N HA 0.319 5.059 4.740 -0.000 0.000 0.263 28 N C -1.740 173.792 175.510 0.036 0.000 1.308 28 N CA -0.271 52.807 53.050 0.047 0.000 0.837 28 N CB 1.958 40.486 38.487 0.069 0.000 1.548 28 N HN -0.169 nan 8.380 nan 0.000 0.493 29 T N 0.020 114.603 114.554 0.048 0.000 3.089 29 T HA 0.355 4.705 4.350 -0.000 0.000 0.340 29 T C -0.182 174.567 174.700 0.082 0.000 1.008 29 T CA -0.622 61.506 62.100 0.046 0.000 1.096 29 T CB -0.339 68.535 68.868 0.011 0.000 1.024 29 T HN 0.451 nan 8.240 nan 0.000 0.477 30 I N 0.644 121.276 120.570 0.104 0.000 2.488 30 I HA 0.857 5.027 4.170 -0.000 0.000 0.299 30 I C -0.351 175.837 176.117 0.117 0.000 0.984 30 I CA -1.469 59.897 61.300 0.109 0.000 1.250 30 I CB 1.755 39.773 38.000 0.030 0.000 1.389 30 I HN 0.382 nan 8.210 nan 0.000 0.488 31 V N 1.706 121.712 119.914 0.153 0.000 2.378 31 V HA 0.525 4.645 4.120 -0.000 0.000 0.288 31 V C -0.112 176.097 176.094 0.191 0.000 1.016 31 V CA -0.194 62.187 62.300 0.134 0.000 0.840 31 V CB 0.706 32.585 31.823 0.094 0.000 0.994 31 V HN 0.835 nan 8.190 nan 0.000 0.431 32 T N 7.300 121.956 114.554 0.171 0.000 2.821 32 T HA 0.557 4.907 4.350 -0.000 0.000 0.307 32 T C -0.077 174.714 174.700 0.153 0.000 1.034 32 T CA -0.222 62.005 62.100 0.212 0.000 0.953 32 T CB 0.579 69.528 68.868 0.136 0.000 0.968 32 T HN 0.544 nan 8.240 nan 0.000 0.462 33 I N 3.715 124.344 120.570 0.097 0.000 2.395 33 I HA 0.460 4.630 4.170 -0.000 0.000 0.289 33 I C 0.820 176.935 176.117 -0.004 0.000 1.023 33 I CA -0.091 61.208 61.300 -0.003 0.000 1.350 33 I CB 0.805 38.773 38.000 -0.055 0.000 1.409 33 I HN 0.585 nan 8.210 nan 0.000 0.507 34 T N 3.878 118.417 114.554 -0.025 0.000 2.942 34 T HA 0.346 4.696 4.350 -0.000 0.000 0.327 34 T C -0.892 173.773 174.700 -0.059 0.000 1.360 34 T CA -0.854 61.223 62.100 -0.039 0.000 1.055 34 T CB 1.335 70.232 68.868 0.049 0.000 1.261 34 T HN 0.631 nan 8.240 nan 0.000 0.485 35 D N 2.460 122.810 120.400 -0.084 0.000 2.370 35 D HA 0.075 4.715 4.640 -0.000 0.000 0.235 35 D C 1.242 177.526 176.300 -0.027 0.000 1.228 35 D CA -0.264 53.701 54.000 -0.058 0.000 0.884 35 D CB 0.584 41.352 40.800 -0.052 0.000 1.201 35 D HN 0.635 nan 8.370 nan 0.000 0.456 36 R N -0.094 120.392 120.500 -0.023 0.000 2.316 36 R HA -0.151 4.188 4.340 -0.000 0.000 0.232 36 R C 1.677 177.981 176.300 0.007 0.000 1.137 36 R CA 0.882 56.975 56.100 -0.012 0.000 1.012 36 R CB -0.170 30.122 30.300 -0.013 0.000 0.859 36 R HN 0.521 nan 8.270 nan 0.000 0.474 37 Q N -0.965 118.838 119.800 0.005 0.000 2.083 37 Q HA -0.015 4.325 4.340 -0.000 0.000 0.198 37 Q C 1.730 177.741 176.000 0.019 0.000 0.969 37 Q CA 1.661 57.469 55.803 0.009 0.000 0.838 37 Q CB 0.259 28.999 28.738 0.003 0.000 0.900 37 Q HN 0.587 nan 8.270 nan 0.000 0.436 38 G N 0.100 108.918 108.800 0.029 0.000 2.545 38 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.195 38 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.195 38 G C 0.124 175.032 174.900 0.015 0.000 1.009 38 G CA -0.379 44.746 45.100 0.042 0.000 0.703 38 G HN 0.223 nan 8.290 nan 0.000 0.479 39 N N 2.541 121.240 118.700 -0.001 0.000 2.394 39 N HA 0.361 5.101 4.740 -0.000 0.000 0.277 39 N C 0.823 176.321 175.510 -0.019 0.000 1.346 39 N CA 0.918 53.963 53.050 -0.009 0.000 0.910 39 N CB 0.945 39.427 38.487 -0.009 0.000 1.201 39 N HN 0.817 nan 8.380 nan 0.000 0.488 40 A N 3.550 126.372 122.820 0.003 0.000 2.566 40 A HA 0.002 4.322 4.320 -0.000 0.000 0.245 40 A C 1.382 178.953 177.584 -0.021 0.000 1.056 40 A CA 0.165 52.218 52.037 0.027 0.000 0.757 40 A CB 0.092 19.143 19.000 0.086 0.000 0.979 40 A HN 0.774 nan 8.150 nan 0.000 0.508 41 L N 2.288 123.448 121.223 -0.105 0.000 2.470 41 L HA 0.368 4.708 4.340 -0.000 0.000 0.219 41 L C 1.199 178.013 176.870 -0.093 0.000 1.071 41 L CA 0.701 55.347 54.840 -0.322 0.000 0.850 41 L CB -0.042 41.623 42.059 -0.658 0.000 1.040 41 L HN 0.867 nan 8.230 nan 0.000 0.475 42 G N -0.715 108.091 108.800 0.010 0.000 2.556 42 G HA2 0.389 4.348 3.960 -0.000 0.000 0.294 42 G HA3 0.389 4.348 3.960 -0.000 0.000 0.294 42 G C -2.402 172.570 174.900 0.119 0.000 1.516 42 G CA -0.551 44.562 45.100 0.022 0.000 0.824 42 G HN 0.076 nan 8.290 nan 0.000 0.535 43 W N -0.169 121.140 121.300 0.015 0.000 3.137 43 W HA 0.830 5.490 4.660 -0.000 0.000 0.324 43 W C -0.976 175.551 176.519 0.014 0.000 1.253 43 W CA -1.141 56.209 57.345 0.009 0.000 1.183 43 W CB 1.393 30.853 29.460 -0.001 0.000 1.424 43 W HN 1.467 nan 8.180 nan 0.000 0.566 44 A N 1.265 124.357 122.820 0.454 0.000 2.498 44 A HA 0.753 5.073 4.320 -0.000 0.000 0.298 44 A C -1.335 176.527 177.584 0.463 0.000 1.075 44 A CA -0.608 51.614 52.037 0.309 0.000 0.714 44 A CB 1.977 21.042 19.000 0.109 0.000 1.299 44 A HN 0.669 nan 8.150 nan 0.000 0.407 45 T N 0.015 114.800 114.554 0.385 0.000 2.886 45 T HA 0.559 4.909 4.350 -0.000 0.000 0.292 45 T C 1.099 175.910 174.700 0.185 0.000 1.012 45 T CA 0.410 62.675 62.100 0.274 0.000 0.982 45 T CB 1.278 70.319 68.868 0.288 0.000 1.018 45 T HN 1.663 nan 8.240 nan 0.000 0.451 46 A N 4.142 127.057 122.820 0.158 0.000 1.852 46 A HA 0.076 4.396 4.320 -0.000 0.000 0.217 46 A C 2.398 180.135 177.584 0.255 0.000 1.215 46 A CA 2.466 54.620 52.037 0.194 0.000 0.641 46 A CB -1.665 17.411 19.000 0.126 0.000 0.838 46 A HN 1.222 nan 8.150 nan 0.000 0.450 47 G N -1.196 107.721 108.800 0.195 0.000 2.499 47 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.221 47 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.221 47 G C 1.328 176.308 174.900 0.133 0.000 1.109 47 G CA 1.349 46.560 45.100 0.186 0.000 0.749 47 G HN 0.909 nan 8.290 nan 0.000 0.568 48 G N -0.416 108.458 108.800 0.125 0.000 2.712 48 G HA2 0.120 4.080 3.960 -0.000 0.000 0.212 48 G HA3 0.120 4.080 3.960 -0.000 0.000 0.212 48 G C 1.171 176.074 174.900 0.005 0.000 1.142 48 G CA 0.613 45.768 45.100 0.092 0.000 0.789 48 G HN 0.344 nan 8.290 nan 0.000 0.535 49 S N 0.750 116.426 115.700 -0.039 0.000 2.849 49 S HA 0.493 4.963 4.470 -0.000 0.000 0.244 49 S C 1.239 175.518 174.600 -0.535 0.000 1.297 49 S CA 0.307 58.380 58.200 -0.212 0.000 1.241 49 S CB -0.265 62.832 63.200 -0.172 0.000 0.958 49 S HN 0.969 nan 8.310 nan 0.000 0.489 50 G N 2.387 110.979 108.800 -0.348 0.000 2.947 50 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.251 50 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.251 50 G C -0.146 174.612 174.900 -0.237 0.000 1.481 50 G CA -0.307 44.559 45.100 -0.389 0.000 1.006 50 G HN 0.650 nan 8.290 nan 0.000 0.561 51 F N 3.318 123.269 119.950 0.002 0.000 2.594 51 F HA 0.502 5.029 4.527 -0.000 0.000 0.384 51 F C 0.991 176.798 175.800 0.011 0.000 1.060 51 F CA -0.339 57.668 58.000 0.011 0.000 1.278 51 F CB -0.186 38.822 39.000 0.014 0.000 0.977 51 F HN 0.591 nan 8.300 nan 0.000 0.576 52 R N 1.750 122.404 120.500 0.258 0.000 2.943 52 R HA 0.643 4.983 4.340 -0.000 0.000 0.246 52 R C 1.168 177.535 176.300 0.112 0.000 1.201 52 R CA -0.362 55.836 56.100 0.163 0.000 1.056 52 R CB 0.417 30.779 30.300 0.103 0.000 1.243 52 R HN 0.917 nan 8.270 nan 0.000 0.498 53 G N 0.803 109.650 108.800 0.078 0.000 2.702 53 G HA2 -0.468 3.492 3.960 -0.000 0.000 0.342 53 G HA3 -0.468 3.492 3.960 -0.000 0.000 0.342 53 G C 1.140 176.060 174.900 0.033 0.000 1.258 53 G CA 2.179 47.309 45.100 0.051 0.000 0.990 53 G HN 0.705 nan 8.290 nan 0.000 0.548 54 S N 0.179 115.895 115.700 0.026 0.000 2.359 54 S HA -0.197 4.272 4.470 -0.000 0.000 0.222 54 S C 2.224 176.812 174.600 -0.019 0.000 1.038 54 S CA 2.348 60.554 58.200 0.010 0.000 1.051 54 S CB -0.397 62.812 63.200 0.015 0.000 0.944 54 S HN 0.669 nan 8.310 nan 0.000 0.433 55 R N 2.033 122.521 120.500 -0.020 0.000 2.148 55 R HA -0.035 4.305 4.340 -0.000 0.000 0.227 55 R C 2.374 178.482 176.300 -0.320 0.000 1.103 55 R CA 1.616 57.650 56.100 -0.110 0.000 0.983 55 R CB -0.417 29.876 30.300 -0.012 0.000 0.874 55 R HN 0.852 nan 8.270 nan 0.000 0.451 56 K N -0.832 119.468 120.400 -0.167 0.000 2.365 56 K HA -0.002 4.318 4.320 -0.000 0.000 0.199 56 K C 1.266 177.773 176.600 -0.155 0.000 1.045 56 K CA 1.321 57.501 56.287 -0.178 0.000 0.962 56 K CB 0.012 32.569 32.500 0.095 0.000 0.759 56 K HN -0.173 nan 8.250 nan 0.000 0.469 57 S N 1.327 116.965 115.700 -0.103 0.000 2.582 57 S HA 0.072 4.542 4.470 -0.000 0.000 0.249 57 S C -0.241 174.322 174.600 -0.061 0.000 1.072 57 S CA -0.392 57.779 58.200 -0.048 0.000 1.115 57 S CB -0.510 62.695 63.200 0.010 0.000 0.790 57 S HN 0.531 nan 8.310 nan 0.000 0.459 58 T N -1.242 113.232 114.554 -0.133 0.000 2.950 58 T HA 0.546 4.896 4.350 -0.000 0.000 0.288 58 T C -1.757 172.904 174.700 -0.064 0.000 1.035 58 T CA -1.737 60.310 62.100 -0.088 0.000 1.028 58 T CB 1.560 70.368 68.868 -0.100 0.000 1.109 58 T HN -0.058 nan 8.240 nan 0.000 0.514 59 P HA -0.106 nan 4.420 nan 0.000 0.215 59 P C 1.504 178.854 177.300 0.084 0.000 1.157 59 P CA 1.077 64.196 63.100 0.032 0.000 0.863 59 P CB -0.142 31.587 31.700 0.048 0.000 0.787 60 F N 1.401 121.322 119.950 -0.048 0.000 2.091 60 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 60 F C 2.331 178.136 175.800 0.009 0.000 1.103 60 F CA 1.652 59.644 58.000 -0.012 0.000 1.228 60 F CB -0.590 38.401 39.000 -0.016 0.000 0.984 60 F HN -0.062 nan 8.300 nan 0.000 0.477 61 A N 0.884 123.475 122.820 -0.382 0.000 1.896 61 A HA -0.321 3.999 4.320 -0.000 0.000 0.220 61 A C 2.341 179.855 177.584 -0.117 0.000 1.206 61 A CA 2.461 54.221 52.037 -0.462 0.000 0.647 61 A CB -1.718 16.945 19.000 -0.562 0.000 0.828 61 A HN 0.611 nan 8.150 nan 0.000 0.455 62 A N -1.265 121.517 122.820 -0.064 0.000 2.015 62 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 62 A C 2.148 179.746 177.584 0.023 0.000 1.163 62 A CA 1.756 53.795 52.037 0.004 0.000 0.646 62 A CB -0.492 18.511 19.000 0.006 0.000 0.806 62 A HN 0.745 nan 8.150 nan 0.000 0.448 63 Q N -0.370 119.446 119.800 0.028 0.000 1.990 63 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 63 Q C 2.006 178.046 176.000 0.067 0.000 0.980 63 Q CA 2.106 57.964 55.803 0.092 0.000 0.832 63 Q CB -0.362 28.515 28.738 0.232 0.000 0.897 63 Q HN 0.409 nan 8.270 nan 0.000 0.427 64 V N 0.666 120.562 119.914 -0.030 0.000 2.407 64 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 64 V C 2.092 178.190 176.094 0.007 0.000 1.055 64 V CA 2.146 64.434 62.300 -0.021 0.000 1.049 64 V CB -0.733 30.990 31.823 -0.166 0.000 0.662 64 V HN 0.541 nan 8.190 nan 0.000 0.455 65 A N 0.055 122.888 122.820 0.021 0.000 1.858 65 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 65 A C 2.506 180.128 177.584 0.063 0.000 1.190 65 A CA 2.320 54.387 52.037 0.051 0.000 0.617 65 A CB -1.295 17.756 19.000 0.085 0.000 0.827 65 A HN 0.898 nan 8.150 nan 0.000 0.443 66 A N 0.987 123.847 122.820 0.067 0.000 1.859 66 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 66 A C 2.015 179.655 177.584 0.094 0.000 1.209 66 A CA 2.460 54.542 52.037 0.074 0.000 0.639 66 A CB -1.101 17.942 19.000 0.071 0.000 0.835 66 A HN 0.809 nan 8.150 nan 0.000 0.450 67 E N -0.367 119.893 120.200 0.101 0.000 2.171 67 E HA -0.305 4.045 4.350 -0.000 0.000 0.197 67 E C 2.069 178.720 176.600 0.085 0.000 0.997 67 E CA 1.511 57.979 56.400 0.113 0.000 0.810 67 E CB -0.390 29.368 29.700 0.096 0.000 0.738 67 E HN 0.630 nan 8.360 nan 0.000 0.467 68 R N 0.345 120.877 120.500 0.054 0.000 2.193 68 R HA -0.092 4.248 4.340 -0.000 0.000 0.229 68 R C 2.211 178.522 176.300 0.017 0.000 1.110 68 R CA 1.353 57.465 56.100 0.021 0.000 0.988 68 R CB -0.553 29.745 30.300 -0.004 0.000 0.871 68 R HN 0.372 nan 8.270 nan 0.000 0.458 69 C N -0.439 118.890 119.300 0.049 0.000 2.500 69 C HA 0.211 4.671 4.460 -0.000 0.000 0.279 69 C C 2.792 177.831 174.990 0.082 0.000 1.288 69 C CA 0.777 59.822 59.018 0.045 0.000 1.710 69 C CB -0.841 26.941 27.740 0.069 0.000 2.052 69 C HN 0.681 nan 8.230 nan 0.000 0.488 70 A N 0.075 122.990 122.820 0.158 0.000 1.940 70 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 70 A C 1.819 179.496 177.584 0.156 0.000 1.176 70 A CA 2.291 54.493 52.037 0.274 0.000 0.631 70 A CB -0.917 18.350 19.000 0.445 0.000 0.814 70 A HN 0.657 nan 8.150 nan 0.000 0.446 71 D N -0.809 119.642 120.400 0.085 0.000 2.411 71 D HA 0.071 4.711 4.640 -0.000 0.000 0.226 71 D C 1.349 177.666 176.300 0.029 0.000 0.988 71 D CA 1.140 55.163 54.000 0.038 0.000 0.938 71 D CB -0.050 40.757 40.800 0.012 0.000 0.883 71 D HN 0.396 nan 8.370 nan 0.000 0.525 72 A N -0.960 121.889 122.820 0.049 0.000 1.975 72 A HA 0.127 4.447 4.320 -0.000 0.000 0.197 72 A C 2.046 179.713 177.584 0.137 0.000 1.537 72 A CA 0.544 52.609 52.037 0.046 0.000 0.972 72 A CB -0.083 18.904 19.000 -0.022 0.000 1.019 72 A HN 0.177 nan 8.150 nan 0.000 0.488 73 V N -1.749 118.261 119.914 0.160 0.000 2.951 73 V HA 0.065 4.185 4.120 -0.000 0.000 0.255 73 V C 1.828 178.083 176.094 0.268 0.000 1.088 73 V CA 1.781 64.214 62.300 0.223 0.000 1.109 73 V CB -0.699 31.194 31.823 0.118 0.000 0.724 73 V HN 0.378 nan 8.190 nan 0.000 0.471 74 K N 0.831 121.369 120.400 0.231 0.000 2.057 74 K HA -0.137 4.182 4.320 -0.000 0.000 0.207 74 K C 2.195 178.868 176.600 0.121 0.000 1.049 74 K CA 1.804 58.194 56.287 0.172 0.000 0.931 74 K CB -0.180 32.358 32.500 0.064 0.000 0.714 74 K HN 0.622 nan 8.250 nan 0.000 0.440 75 E N -0.055 120.202 120.200 0.094 0.000 2.333 75 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 75 E C 1.366 177.986 176.600 0.032 0.000 1.007 75 E CA 1.055 57.476 56.400 0.034 0.000 0.845 75 E CB -0.493 29.203 29.700 -0.006 0.000 0.766 75 E HN 0.468 nan 8.360 nan 0.000 0.507 76 Y N 1.268 121.588 120.300 0.032 0.000 2.578 76 Y HA 0.119 4.669 4.550 -0.000 0.000 0.297 76 Y C 1.144 177.066 175.900 0.037 0.000 1.176 76 Y CA 0.707 58.827 58.100 0.033 0.000 1.315 76 Y CB 0.136 38.621 38.460 0.041 0.000 1.031 76 Y HN 0.219 nan 8.280 nan 0.000 0.524 77 G N 1.278 110.178 108.800 0.167 0.000 2.341 77 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.278 77 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.278 77 G C -0.501 174.482 174.900 0.139 0.000 1.111 77 G CA -0.096 45.075 45.100 0.119 0.000 0.982 77 G HN 0.124 nan 8.290 nan 0.000 0.502 78 I N -0.217 120.452 120.570 0.164 0.000 2.460 78 I HA 0.493 4.663 4.170 -0.000 0.000 0.298 78 I C 0.817 177.039 176.117 0.175 0.000 0.989 78 I CA -0.761 60.655 61.300 0.194 0.000 1.173 78 I CB 1.633 39.810 38.000 0.296 0.000 1.338 78 I HN 0.168 nan 8.210 nan 0.000 0.456 79 K N 3.917 124.416 120.400 0.164 0.000 2.410 79 K HA 0.175 4.494 4.320 -0.000 0.000 0.204 79 K C 0.140 176.855 176.600 0.193 0.000 1.268 79 K CA 0.278 56.638 56.287 0.122 0.000 0.896 79 K CB 0.168 32.709 32.500 0.069 0.000 1.401 79 K HN 0.754 nan 8.250 nan 0.000 0.479 80 N N 1.114 119.911 118.700 0.162 0.000 2.381 80 N HA 0.702 5.442 4.740 -0.000 0.000 0.294 80 N C -0.568 174.992 175.510 0.083 0.000 1.216 80 N CA -1.022 52.111 53.050 0.139 0.000 0.803 80 N CB 2.351 40.883 38.487 0.075 0.000 1.372 80 N HN 0.102 nan 8.380 nan 0.000 0.500 81 L N -3.760 117.475 121.223 0.021 0.000 2.838 81 L HA 0.650 4.990 4.340 -0.000 0.000 0.266 81 L C -1.286 175.536 176.870 -0.081 0.000 1.040 81 L CA -1.050 53.749 54.840 -0.068 0.000 0.906 81 L CB 1.680 43.626 42.059 -0.189 0.000 1.501 81 L HN 0.558 nan 8.230 nan 0.000 0.407 82 E N -0.060 120.076 120.200 -0.107 0.000 2.504 82 E HA 0.745 5.095 4.350 -0.000 0.000 0.253 82 E C -1.364 175.155 176.600 -0.136 0.000 1.151 82 E CA -0.753 55.586 56.400 -0.101 0.000 0.972 82 E CB 2.070 31.713 29.700 -0.096 0.000 1.247 82 E HN 0.464 nan 8.360 nan 0.000 0.519 83 V N 1.765 121.609 119.914 -0.117 0.000 2.524 83 V HA 0.303 4.422 4.120 -0.000 0.000 0.297 83 V C -1.124 174.903 176.094 -0.112 0.000 1.035 83 V CA -0.672 61.557 62.300 -0.119 0.000 0.867 83 V CB 1.391 33.169 31.823 -0.076 0.000 1.004 83 V HN 0.553 nan 8.190 nan 0.000 0.426 84 M N 5.894 125.405 119.600 -0.149 0.000 2.044 84 M HA 0.543 5.023 4.480 -0.000 0.000 0.333 84 M C -0.790 175.499 176.300 -0.020 0.000 1.004 84 M CA -0.408 54.837 55.300 -0.092 0.000 0.954 84 M CB 1.329 33.828 32.600 -0.169 0.000 1.468 84 M HN 0.403 nan 8.290 nan 0.000 0.414 85 V N 5.093 125.000 119.914 -0.012 0.000 2.459 85 V HA 0.692 4.812 4.120 -0.000 0.000 0.295 85 V C -0.548 175.541 176.094 -0.009 0.000 1.029 85 V CA -0.817 61.477 62.300 -0.010 0.000 0.874 85 V CB 1.748 33.554 31.823 -0.028 0.000 0.985 85 V HN 0.775 nan 8.190 nan 0.000 0.438 86 K N 2.876 123.265 120.400 -0.019 0.000 2.501 86 K HA 0.883 5.203 4.320 -0.000 0.000 0.252 86 K C -0.265 176.257 176.600 -0.130 0.000 0.934 86 K CA -0.429 55.832 56.287 -0.044 0.000 0.797 86 K CB 2.293 34.795 32.500 0.003 0.000 1.270 86 K HN 1.346 nan 8.250 nan 0.000 0.431 87 G N 2.328 111.039 108.800 -0.149 0.000 2.675 87 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.686 87 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.686 87 G C -2.716 172.030 174.900 -0.257 0.000 1.215 87 G CA -0.515 44.447 45.100 -0.230 0.000 0.777 87 G HN 0.521 nan 8.290 nan 0.000 0.638 88 P HA 0.489 nan 4.420 nan 0.000 0.320 88 P C 1.253 178.194 177.300 -0.598 0.000 1.421 88 P CA 1.460 64.285 63.100 -0.458 0.000 0.868 88 P CB -0.221 31.145 31.700 -0.557 0.000 2.140 89 G N 0.286 108.472 108.800 -1.022 0.000 2.953 89 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.421 89 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.421 89 G C -2.434 172.308 174.900 -0.263 0.000 1.531 89 G CA -0.187 44.500 45.100 -0.689 0.000 0.971 89 G HN 0.563 nan 8.290 nan 0.000 0.558 90 P HA 0.340 nan 4.420 nan 0.000 0.275 90 P C 1.290 178.552 177.300 -0.063 0.000 1.270 90 P CA 1.390 64.456 63.100 -0.057 0.000 0.791 90 P CB 0.045 31.736 31.700 -0.014 0.000 1.089 91 G N 0.020 108.802 108.800 -0.031 0.000 2.228 91 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.270 91 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.270 91 G C 1.360 176.241 174.900 -0.031 0.000 0.976 91 G CA 0.857 45.945 45.100 -0.019 0.000 0.636 91 G HN 0.695 nan 8.290 nan 0.000 0.542 92 R N 0.508 120.973 120.500 -0.059 0.000 2.159 92 R HA -0.031 4.309 4.340 -0.000 0.000 0.237 92 R C 2.144 178.421 176.300 -0.039 0.000 1.131 92 R CA 2.239 58.298 56.100 -0.069 0.000 0.982 92 R CB -0.183 30.057 30.300 -0.100 0.000 0.868 92 R HN 0.648 nan 8.270 nan 0.000 0.453 93 E N -1.432 118.754 120.200 -0.022 0.000 2.288 93 E HA -0.010 4.340 4.350 -0.000 0.000 0.200 93 E C 1.648 178.254 176.600 0.010 0.000 0.880 93 E CA 0.449 56.845 56.400 -0.007 0.000 0.971 93 E CB 0.177 29.875 29.700 -0.004 0.000 0.954 93 E HN 0.170 nan 8.360 nan 0.000 0.489 94 S N 0.728 116.439 115.700 0.019 0.000 2.390 94 S HA -0.326 4.144 4.470 -0.000 0.000 0.234 94 S C 2.182 176.810 174.600 0.047 0.000 1.063 94 S CA 2.436 60.662 58.200 0.043 0.000 1.108 94 S CB -0.714 62.520 63.200 0.057 0.000 0.975 94 S HN 0.364 nan 8.310 nan 0.000 0.442 95 T N 1.206 115.779 114.554 0.032 0.000 2.624 95 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 95 T C 1.720 176.438 174.700 0.031 0.000 1.041 95 T CA 2.058 64.178 62.100 0.033 0.000 1.159 95 T CB -0.705 68.174 68.868 0.019 0.000 0.863 95 T HN 0.531 nan 8.240 nan 0.000 0.434 96 I N 0.542 121.122 120.570 0.016 0.000 2.091 96 I HA -0.246 3.924 4.170 -0.000 0.000 0.239 96 I C 3.022 179.159 176.117 0.034 0.000 1.061 96 I CA 1.806 63.112 61.300 0.011 0.000 1.317 96 I CB -0.530 37.471 38.000 0.001 0.000 1.031 96 I HN 0.246 nan 8.210 nan 0.000 0.401 97 R N 0.866 121.390 120.500 0.040 0.000 2.148 97 R HA -0.261 4.079 4.340 -0.000 0.000 0.230 97 R C 2.461 178.805 176.300 0.073 0.000 1.120 97 R CA 2.012 58.144 56.100 0.052 0.000 0.902 97 R CB -1.015 29.314 30.300 0.049 0.000 0.839 97 R HN 0.450 nan 8.270 nan 0.000 0.431 98 A N 1.369 124.238 122.820 0.083 0.000 1.915 98 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 98 A C 2.169 179.829 177.584 0.126 0.000 1.198 98 A CA 1.780 53.879 52.037 0.102 0.000 0.647 98 A CB -0.743 18.324 19.000 0.112 0.000 0.825 98 A HN 0.304 nan 8.150 nan 0.000 0.456 99 L N 1.204 122.500 121.223 0.122 0.000 1.970 99 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 99 L C 2.367 179.397 176.870 0.268 0.000 1.071 99 L CA 2.747 57.691 54.840 0.174 0.000 0.751 99 L CB -0.913 41.172 42.059 0.043 0.000 0.889 99 L HN 0.687 nan 8.230 nan 0.000 0.432 100 N N -0.023 118.773 118.700 0.161 0.000 2.120 100 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 100 N C 1.591 177.185 175.510 0.140 0.000 1.024 100 N CA 1.718 54.866 53.050 0.162 0.000 0.852 100 N CB -0.127 38.414 38.487 0.089 0.000 1.003 100 N HN 0.451 nan 8.380 nan 0.000 0.424 101 A N 0.299 123.183 122.820 0.106 0.000 2.167 101 A HA 0.320 4.640 4.320 -0.000 0.000 0.214 101 A C 2.119 179.741 177.584 0.063 0.000 1.151 101 A CA 0.966 53.046 52.037 0.072 0.000 0.735 101 A CB -0.491 18.546 19.000 0.062 0.000 0.802 101 A HN 0.496 nan 8.150 nan 0.000 0.467 102 A N -0.999 121.882 122.820 0.101 0.000 2.235 102 A HA 0.425 4.745 4.320 -0.000 0.000 0.208 102 A C 1.378 178.909 177.584 -0.088 0.000 1.172 102 A CA 0.895 52.965 52.037 0.056 0.000 0.786 102 A CB -0.998 18.092 19.000 0.150 0.000 0.804 102 A HN 1.849 nan 8.150 nan 0.000 0.479 103 G N -1.449 107.302 108.800 -0.081 0.000 2.842 103 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.242 103 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.242 103 G C -0.610 174.052 174.900 -0.397 0.000 1.135 103 G CA -0.378 44.599 45.100 -0.205 0.000 1.048 103 G HN 0.313 nan 8.290 nan 0.000 0.530 104 F N -0.713 119.243 119.950 0.011 0.000 2.561 104 F HA 0.643 5.170 4.527 -0.000 0.000 0.313 104 F C 0.456 176.259 175.800 0.005 0.000 1.126 104 F CA -1.586 56.419 58.000 0.008 0.000 0.918 104 F CB 2.121 41.126 39.000 0.008 0.000 1.199 104 F HN 0.122 nan 8.300 nan 0.000 0.444 105 R N 4.196 124.833 120.500 0.227 0.000 3.247 105 R HA 0.299 4.639 4.340 -0.000 0.000 0.212 105 R C -0.333 176.028 176.300 0.102 0.000 1.604 105 R CA -0.059 56.115 56.100 0.123 0.000 1.279 105 R CB -0.849 29.504 30.300 0.089 0.000 1.277 105 R HN 0.699 nan 8.270 nan 0.000 0.669 106 I N 2.596 123.220 120.570 0.089 0.000 2.775 106 I HA -0.075 4.095 4.170 -0.000 0.000 0.290 106 I C 0.785 176.915 176.117 0.022 0.000 1.203 106 I CA 0.899 62.224 61.300 0.041 0.000 1.433 106 I CB 0.837 38.858 38.000 0.035 0.000 1.354 106 I HN 0.862 nan 8.210 nan 0.000 0.579 107 T N 3.066 117.620 114.554 0.001 0.000 3.479 107 T HA 0.321 4.671 4.350 -0.000 0.000 0.197 107 T C 0.131 174.825 174.700 -0.010 0.000 0.912 107 T CA -0.437 61.662 62.100 -0.002 0.000 1.281 107 T CB -0.154 68.710 68.868 -0.005 0.000 1.588 107 T HN 0.542 nan 8.240 nan 0.000 0.389 108 N N 0.842 119.530 118.700 -0.021 0.000 2.400 108 N HA 0.652 5.392 4.740 -0.000 0.000 0.288 108 N C -1.337 174.153 175.510 -0.032 0.000 1.024 108 N CA -0.516 52.520 53.050 -0.022 0.000 0.894 108 N CB 1.549 40.023 38.487 -0.022 0.000 1.173 108 N HN 0.481 nan 8.380 nan 0.000 0.487 109 I N 1.209 121.764 120.570 -0.026 0.000 2.404 109 I HA 0.459 4.629 4.170 -0.000 0.000 0.293 109 I C -0.232 175.871 176.117 -0.024 0.000 0.992 109 I CA -0.641 60.641 61.300 -0.030 0.000 1.149 109 I CB 1.574 39.561 38.000 -0.022 0.000 1.315 109 I HN 0.517 nan 8.210 nan 0.000 0.446 110 T N 0.206 114.744 114.554 -0.027 0.000 2.933 110 T HA 0.316 4.666 4.350 -0.000 0.000 0.305 110 T C -1.011 173.681 174.700 -0.014 0.000 1.092 110 T CA -0.879 61.211 62.100 -0.017 0.000 1.008 110 T CB 2.119 70.979 68.868 -0.014 0.000 1.102 110 T HN 0.419 nan 8.240 nan 0.000 0.469 111 D N 2.025 122.419 120.400 -0.009 0.000 2.411 111 D HA 0.335 4.975 4.640 -0.000 0.000 0.225 111 D C 1.305 177.604 176.300 -0.001 0.000 1.156 111 D CA -0.680 53.315 54.000 -0.010 0.000 0.874 111 D CB 0.776 41.569 40.800 -0.013 0.000 1.034 111 D HN 0.514 nan 8.370 nan 0.000 0.502 112 V N 1.202 121.119 119.914 0.006 0.000 3.646 112 V HA 0.152 4.272 4.120 -0.000 0.000 0.277 112 V C 0.852 176.950 176.094 0.006 0.000 1.274 112 V CA -0.354 61.955 62.300 0.015 0.000 1.164 112 V CB -1.155 30.692 31.823 0.039 0.000 0.926 112 V HN 0.420 nan 8.190 nan 0.000 0.442 113 T N 5.621 120.170 114.554 -0.009 0.000 2.765 113 T HA 0.072 4.422 4.350 -0.000 0.000 0.275 113 T C -1.817 172.875 174.700 -0.014 0.000 1.007 113 T CA 0.210 62.296 62.100 -0.023 0.000 1.175 113 T CB 0.111 68.957 68.868 -0.036 0.000 0.993 113 T HN 0.541 nan 8.240 nan 0.000 0.510 114 P HA 0.248 nan 4.420 nan 0.000 0.271 114 P C -0.835 176.453 177.300 -0.019 0.000 1.226 114 P CA -0.435 62.653 63.100 -0.021 0.000 0.765 114 P CB 0.214 31.902 31.700 -0.020 0.000 0.835 115 I N 2.872 123.428 120.570 -0.024 0.000 2.542 115 I HA 0.377 4.547 4.170 -0.000 0.000 0.278 115 I C -2.356 173.726 176.117 -0.059 0.000 1.069 115 I CA -2.705 58.592 61.300 -0.004 0.000 1.100 115 I CB 1.017 39.045 38.000 0.046 0.000 1.204 115 I HN 0.109 nan 8.210 nan 0.000 0.470 116 P HA 0.160 nan 4.420 nan 0.000 0.271 116 P C -0.551 176.724 177.300 -0.041 0.000 1.220 116 P CA 0.026 63.034 63.100 -0.153 0.000 0.768 116 P CB 0.535 32.188 31.700 -0.078 0.000 0.848 117 H N 2.472 121.543 119.070 0.001 0.000 3.268 117 H HA 0.167 4.723 4.556 -0.000 0.000 0.213 117 H C 0.342 175.670 175.328 0.001 0.000 1.858 117 H CA -0.340 55.709 56.048 0.001 0.000 1.386 117 H CB -1.520 28.243 29.762 0.001 0.000 1.734 117 H HN 0.574 nan 8.280 nan 0.000 0.612 118 N N 0.397 119.149 118.700 0.087 0.000 2.471 118 N HA -0.146 4.594 4.740 -0.000 0.000 0.286 118 N C 0.412 175.940 175.510 0.029 0.000 1.327 118 N CA 0.440 53.519 53.050 0.048 0.000 0.657 118 N CB -0.278 38.238 38.487 0.049 0.000 0.901 118 N HN 0.748 nan 8.380 nan 0.000 0.531 119 G N 0.528 109.333 108.800 0.009 0.000 2.506 119 G HA2 0.200 4.160 3.960 -0.000 0.000 0.188 119 G HA3 0.200 4.160 3.960 -0.000 0.000 0.188 119 G C 0.063 174.961 174.900 -0.003 0.000 1.780 119 G CA 0.135 45.234 45.100 -0.002 0.000 0.727 119 G HN 0.563 nan 8.290 nan 0.000 0.784 120 C N 1.946 121.241 119.300 -0.008 0.000 2.662 120 C HA 0.489 4.949 4.460 -0.000 0.000 0.420 120 C C 1.010 175.999 174.990 -0.002 0.000 1.314 120 C CA -0.413 58.602 59.018 -0.006 0.000 1.963 120 C CB -0.130 27.604 27.740 -0.009 0.000 2.686 120 C HN 0.473 nan 8.230 nan 0.000 0.609 121 R N 4.587 125.087 120.500 -0.001 0.000 2.248 121 R HA 0.216 4.556 4.340 -0.000 0.000 0.328 121 R C -1.774 174.527 176.300 0.001 0.000 1.067 121 R CA -0.702 55.399 56.100 0.001 0.000 0.924 121 R CB 0.399 30.699 30.300 0.000 0.000 1.013 121 R HN 0.649 nan 8.270 nan 0.000 0.454 122 P HA 0.119 nan 4.420 nan 0.000 0.269 122 P C -2.504 174.796 177.300 0.000 0.000 1.215 122 P CA -0.901 62.200 63.100 0.003 0.000 0.780 122 P CB 0.073 31.776 31.700 0.005 0.000 0.898 123 P HA 0.111 nan 4.420 nan 0.000 0.275 123 P C 0.744 178.041 177.300 -0.006 0.000 1.228 123 P CA -0.259 62.839 63.100 -0.003 0.000 0.786 123 P CB 1.256 32.955 31.700 -0.002 0.000 0.927 124 K N 1.833 122.229 120.400 -0.006 0.000 1.968 124 K HA -0.125 4.195 4.320 -0.000 0.000 0.222 124 K C 0.856 177.449 176.600 -0.013 0.000 1.043 124 K CA 1.172 57.454 56.287 -0.009 0.000 0.991 124 K CB -0.600 31.895 32.500 -0.008 0.000 0.744 124 K HN 0.532 nan 8.250 nan 0.000 0.445 125 K N -0.735 119.657 120.400 -0.012 0.000 1.800 125 K HA -0.218 4.102 4.320 -0.000 0.000 0.567 125 K C -0.693 175.894 176.600 -0.022 0.000 1.766 125 K CA 0.925 57.202 56.287 -0.016 0.000 0.996 125 K CB -0.338 32.152 32.500 -0.017 0.000 1.627 125 K HN 0.275 nan 8.250 nan 0.000 0.691 126 R N 0.561 121.045 120.500 -0.028 0.000 2.223 126 R HA -0.227 4.113 4.340 -0.000 0.000 0.256 126 R C 0.001 176.284 176.300 -0.029 0.000 1.013 126 R CA 1.048 57.127 56.100 -0.035 0.000 0.970 126 R CB -1.122 29.149 30.300 -0.050 0.000 2.597 126 R HN 0.538 nan 8.270 nan 0.000 0.514 127 R N 1.721 122.206 120.500 -0.024 0.000 2.655 127 R HA 0.268 4.608 4.340 -0.000 0.000 0.261 127 R C -0.663 175.626 176.300 -0.019 0.000 1.624 127 R CA -0.210 55.878 56.100 -0.020 0.000 1.655 127 R CB 0.516 30.806 30.300 -0.016 0.000 1.356 127 R HN 0.345 nan 8.270 nan 0.000 0.684 128 V N 0.000 119.901 119.914 -0.021 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.288 62.300 -0.019 0.000 1.235 128 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556