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 2qal_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 0.000 176.170 176.300 -0.217 0.000 0.893 12 R CA 0.000 55.911 56.100 -0.314 0.000 0.921 12 R CB 0.000 29.886 30.300 -0.690 0.000 0.687 13 K N 0.555 120.820 120.400 -0.224 0.000 2.585 13 K HA 0.218 4.538 4.320 -0.000 0.000 0.210 13 K C -0.574 176.041 176.600 0.025 0.000 1.504 13 K CA -0.179 56.092 56.287 -0.027 0.000 1.029 13 K CB 1.235 33.806 32.500 0.117 0.000 1.332 13 K HN 0.012 nan 8.250 nan 0.000 0.569 14 Q N 1.101 120.914 119.800 0.022 0.000 2.438 14 Q HA -0.141 4.199 4.340 -0.000 0.000 0.356 14 Q C 0.672 176.740 176.000 0.114 0.000 1.438 14 Q CA 0.344 56.188 55.803 0.068 0.000 0.973 14 Q CB -1.786 26.966 28.738 0.025 0.000 1.151 14 Q HN 0.160 nan 8.270 nan 0.000 0.328 15 V N -0.615 119.409 119.914 0.183 0.000 2.535 15 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 15 V C 1.597 177.755 176.094 0.107 0.000 1.045 15 V CA 1.458 63.843 62.300 0.141 0.000 1.058 15 V CB -0.096 31.815 31.823 0.146 0.000 0.689 15 V HN 0.807 nan 8.190 nan 0.000 0.461 16 S N -0.051 115.723 115.700 0.123 0.000 2.675 16 S HA -0.204 4.266 4.470 -0.000 0.000 0.258 16 S C 0.190 174.854 174.600 0.107 0.000 1.282 16 S CA 1.559 59.824 58.200 0.107 0.000 1.471 16 S CB -1.055 62.190 63.200 0.074 0.000 1.848 16 S HN 0.974 nan 8.310 nan 0.000 0.655 17 D N -0.901 119.552 120.400 0.088 0.000 2.484 17 D HA 0.539 5.179 4.640 -0.000 0.000 0.206 17 D C -0.138 176.181 176.300 0.031 0.000 1.322 17 D CA 0.149 54.187 54.000 0.063 0.000 0.913 17 D CB 0.796 41.627 40.800 0.050 0.000 1.559 17 D HN 0.352 nan 8.370 nan 0.000 0.565 18 G N -0.011 108.791 108.800 0.003 0.000 3.166 18 G HA2 0.761 4.721 3.960 -0.000 0.000 0.267 18 G HA3 0.761 4.721 3.960 -0.000 0.000 0.267 18 G C -0.564 174.295 174.900 -0.068 0.000 1.256 18 G CA -0.255 44.830 45.100 -0.025 0.000 0.859 18 G HN 0.782 nan 8.290 nan 0.000 0.590 19 V N -3.202 116.658 119.914 -0.090 0.000 3.019 19 V HA 0.924 5.044 4.120 -0.000 0.000 0.317 19 V C -0.139 175.825 176.094 -0.217 0.000 1.094 19 V CA -0.740 61.455 62.300 -0.176 0.000 1.000 19 V CB 1.508 33.189 31.823 -0.237 0.000 1.060 19 V HN 1.695 nan 8.190 nan 0.000 0.443 20 A N 1.343 123.986 122.820 -0.294 0.000 2.466 20 A HA 0.618 4.938 4.320 -0.000 0.000 0.291 20 A C -0.399 177.040 177.584 -0.242 0.000 1.234 20 A CA -0.557 51.348 52.037 -0.221 0.000 0.752 20 A CB 0.032 18.908 19.000 -0.206 0.000 1.153 20 A HN 0.967 nan 8.150 nan 0.000 0.458 21 H N 2.093 121.144 119.070 -0.032 0.000 2.646 21 H HA 0.396 4.952 4.556 -0.000 0.000 0.325 21 H C -0.669 174.665 175.328 0.008 0.000 1.075 21 H CA 0.438 56.481 56.048 -0.010 0.000 1.421 21 H CB 1.328 31.088 29.762 -0.003 0.000 1.461 21 H HN 0.513 nan 8.280 nan 0.000 0.525 22 I N 3.000 123.634 120.570 0.106 0.000 2.439 22 I HA 0.026 4.196 4.170 -0.000 0.000 0.283 22 I C -0.145 176.024 176.117 0.086 0.000 1.023 22 I CA -0.472 60.875 61.300 0.078 0.000 1.100 22 I CB 1.245 39.255 38.000 0.017 0.000 1.238 22 I HN 0.526 nan 8.210 nan 0.000 0.445 23 H N 5.902 124.977 119.070 0.008 0.000 2.914 23 H HA 0.469 5.024 4.556 -0.000 0.000 0.264 23 H C 0.383 175.697 175.328 -0.024 0.000 1.433 23 H CA -0.333 55.707 56.048 -0.013 0.000 1.342 23 H CB 0.890 30.638 29.762 -0.023 0.000 1.582 23 H HN 0.683 nan 8.280 nan 0.000 0.525 24 A N 4.106 126.830 122.820 -0.160 0.000 3.074 24 A HA 0.179 4.499 4.320 -0.000 0.000 0.251 24 A C 0.587 178.042 177.584 -0.215 0.000 1.695 24 A CA -0.145 51.805 52.037 -0.145 0.000 1.343 24 A CB -1.070 17.839 19.000 -0.151 0.000 1.078 24 A HN 0.699 nan 8.150 nan 0.000 0.644 25 S N -0.742 114.870 115.700 -0.146 0.000 2.573 25 S HA 0.243 4.713 4.470 -0.000 0.000 0.277 25 S C 0.598 175.186 174.600 -0.021 0.000 1.346 25 S CA -0.259 57.892 58.200 -0.081 0.000 1.034 25 S CB 0.025 63.288 63.200 0.104 0.000 0.879 25 S HN 0.347 nan 8.310 nan 0.000 0.528 26 F N 1.705 121.644 119.950 -0.018 0.000 2.373 26 F HA -0.056 4.471 4.527 -0.000 0.000 0.300 26 F C 1.963 177.764 175.800 0.002 0.000 1.080 26 F CA 1.179 59.174 58.000 -0.009 0.000 1.417 26 F CB -0.324 38.671 39.000 -0.009 0.000 1.070 26 F HN 0.612 nan 8.300 nan 0.000 0.546 27 N N -1.600 117.218 118.700 0.197 0.000 2.516 27 N HA 0.051 4.791 4.740 -0.000 0.000 0.197 27 N C 0.225 175.792 175.510 0.095 0.000 1.064 27 N CA 0.218 53.346 53.050 0.129 0.000 0.866 27 N CB 0.191 38.740 38.487 0.104 0.000 1.255 27 N HN 0.263 nan 8.380 nan 0.000 0.447 28 N N -0.774 117.983 118.700 0.096 0.000 2.761 28 N HA 0.413 5.153 4.740 -0.000 0.000 0.283 28 N C -1.588 173.972 175.510 0.085 0.000 1.377 28 N CA -0.295 52.809 53.050 0.089 0.000 0.791 28 N CB 1.842 40.383 38.487 0.090 0.000 1.540 28 N HN -0.244 nan 8.380 nan 0.000 0.539 29 T N 1.193 115.800 114.554 0.089 0.000 3.355 29 T HA 0.324 4.674 4.350 -0.000 0.000 0.324 29 T C -0.776 173.987 174.700 0.106 0.000 0.932 29 T CA -0.472 61.679 62.100 0.085 0.000 1.032 29 T CB 0.096 68.993 68.868 0.049 0.000 1.027 29 T HN 0.471 nan 8.240 nan 0.000 0.456 30 I N 0.846 121.489 120.570 0.123 0.000 2.474 30 I HA 0.904 5.074 4.170 -0.000 0.000 0.294 30 I C -0.478 175.717 176.117 0.131 0.000 1.005 30 I CA -1.399 59.977 61.300 0.126 0.000 1.113 30 I CB 1.836 39.867 38.000 0.053 0.000 1.289 30 I HN 0.367 nan 8.210 nan 0.000 0.436 31 V N 1.951 121.956 119.914 0.152 0.000 2.409 31 V HA 0.637 4.757 4.120 -0.000 0.000 0.291 31 V C -0.093 176.103 176.094 0.170 0.000 1.020 31 V CA -0.151 62.226 62.300 0.127 0.000 0.848 31 V CB 0.881 32.754 31.823 0.082 0.000 0.990 31 V HN 0.856 nan 8.190 nan 0.000 0.430 32 T N 6.818 121.466 114.554 0.158 0.000 2.792 32 T HA 0.661 5.011 4.350 -0.000 0.000 0.280 32 T C -0.428 174.356 174.700 0.141 0.000 0.990 32 T CA -0.291 61.919 62.100 0.184 0.000 0.960 32 T CB 1.278 70.226 68.868 0.135 0.000 0.939 32 T HN 0.570 nan 8.240 nan 0.000 0.439 33 I N 3.277 123.896 120.570 0.082 0.000 2.354 33 I HA 0.567 4.737 4.170 -0.000 0.000 0.292 33 I C 0.539 176.654 176.117 -0.003 0.000 0.989 33 I CA -0.434 60.867 61.300 0.002 0.000 1.188 33 I CB 1.268 39.224 38.000 -0.073 0.000 1.342 33 I HN 0.627 nan 8.210 nan 0.000 0.457 34 T N 3.679 118.241 114.554 0.014 0.000 2.894 34 T HA 0.399 4.749 4.350 -0.000 0.000 0.309 34 T C -0.917 173.777 174.700 -0.009 0.000 1.208 34 T CA -0.733 61.364 62.100 -0.004 0.000 1.016 34 T CB 1.550 70.454 68.868 0.059 0.000 1.192 34 T HN 0.630 nan 8.240 nan 0.000 0.491 35 D N 1.870 122.256 120.400 -0.024 0.000 2.354 35 D HA 0.106 4.746 4.640 -0.000 0.000 0.238 35 D C 1.024 177.335 176.300 0.018 0.000 1.250 35 D CA -0.356 53.643 54.000 -0.002 0.000 0.911 35 D CB 0.500 41.306 40.800 0.010 0.000 1.163 35 D HN 0.593 nan 8.370 nan 0.000 0.456 36 R N -0.275 120.234 120.500 0.015 0.000 2.395 36 R HA -0.086 4.254 4.340 -0.000 0.000 0.203 36 R C 1.222 177.538 176.300 0.027 0.000 1.076 36 R CA 0.551 56.661 56.100 0.017 0.000 1.059 36 R CB -0.047 30.259 30.300 0.010 0.000 0.860 36 R HN 0.471 nan 8.270 nan 0.000 0.476 37 Q N -1.398 118.419 119.800 0.028 0.000 2.200 37 Q HA 0.107 4.447 4.340 -0.000 0.000 0.197 37 Q C 1.620 177.637 176.000 0.028 0.000 0.953 37 Q CA 1.469 57.287 55.803 0.025 0.000 0.851 37 Q CB 0.650 29.400 28.738 0.021 0.000 0.938 37 Q HN 0.495 nan 8.270 nan 0.000 0.488 38 G N 0.362 109.182 108.800 0.033 0.000 2.813 38 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.194 38 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.194 38 G C -0.030 174.867 174.900 -0.005 0.000 1.010 38 G CA -0.545 44.568 45.100 0.022 0.000 0.771 38 G HN 0.194 nan 8.290 nan 0.000 0.485 39 N N 2.437 121.136 118.700 -0.000 0.000 2.411 39 N HA 0.367 5.107 4.740 -0.000 0.000 0.282 39 N C 0.740 176.239 175.510 -0.019 0.000 1.322 39 N CA 0.834 53.880 53.050 -0.006 0.000 0.943 39 N CB 1.039 39.530 38.487 0.007 0.000 1.266 39 N HN 0.708 nan 8.380 nan 0.000 0.486 40 A N 3.300 126.110 122.820 -0.017 0.000 2.545 40 A HA 0.026 4.346 4.320 -0.000 0.000 0.253 40 A C 1.444 179.001 177.584 -0.046 0.000 1.074 40 A CA -0.046 51.987 52.037 -0.007 0.000 0.760 40 A CB 0.082 19.101 19.000 0.030 0.000 1.005 40 A HN 0.741 nan 8.150 nan 0.000 0.506 41 L N 2.679 123.816 121.223 -0.142 0.000 2.168 41 L HA 0.315 4.654 4.340 -0.000 0.000 0.203 41 L C 1.303 178.045 176.870 -0.213 0.000 1.078 41 L CA 0.795 55.402 54.840 -0.387 0.000 0.780 41 L CB -0.425 41.211 42.059 -0.704 0.000 0.939 41 L HN 0.808 nan 8.230 nan 0.000 0.451 42 G N -1.188 107.567 108.800 -0.074 0.000 2.579 42 G HA2 0.422 4.382 3.960 -0.000 0.000 0.292 42 G HA3 0.422 4.382 3.960 -0.000 0.000 0.292 42 G C -2.289 172.664 174.900 0.089 0.000 1.484 42 G CA -0.558 44.528 45.100 -0.024 0.000 0.813 42 G HN 0.106 nan 8.290 nan 0.000 0.515 43 W N -0.281 121.006 121.300 -0.022 0.000 3.047 43 W HA 0.864 5.524 4.660 0.000 0.000 0.341 43 W C -0.887 175.628 176.519 -0.008 0.000 1.225 43 W CA -1.162 56.172 57.345 -0.017 0.000 1.150 43 W CB 1.449 30.894 29.460 -0.025 0.000 1.470 43 W HN 1.470 nan 8.180 nan 0.000 0.578 44 A N 1.072 124.116 122.820 0.373 0.000 2.594 44 A HA 0.695 5.015 4.320 -0.000 0.000 0.295 44 A C -1.470 176.353 177.584 0.397 0.000 1.071 44 A CA -0.485 51.672 52.037 0.201 0.000 0.685 44 A CB 1.807 20.829 19.000 0.036 0.000 1.285 44 A HN 0.717 nan 8.150 nan 0.000 0.405 45 T N -0.318 114.430 114.554 0.323 0.000 2.900 45 T HA 0.597 4.947 4.350 -0.000 0.000 0.295 45 T C 1.104 175.896 174.700 0.154 0.000 1.044 45 T CA 0.485 62.735 62.100 0.251 0.000 0.995 45 T CB 1.466 70.505 68.868 0.285 0.000 1.072 45 T HN 1.725 nan 8.240 nan 0.000 0.473 46 A N 3.332 126.237 122.820 0.141 0.000 1.835 46 A HA 0.170 4.490 4.320 -0.000 0.000 0.215 46 A C 2.383 180.082 177.584 0.192 0.000 1.199 46 A CA 2.241 54.380 52.037 0.171 0.000 0.615 46 A CB -1.630 17.460 19.000 0.150 0.000 0.838 46 A HN 1.152 nan 8.150 nan 0.000 0.444 47 G N -0.879 108.020 108.800 0.164 0.000 2.507 47 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.221 47 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.221 47 G C 1.405 176.353 174.900 0.080 0.000 1.119 47 G CA 1.386 46.572 45.100 0.144 0.000 0.751 47 G HN 0.850 nan 8.290 nan 0.000 0.574 48 G N -0.257 108.591 108.800 0.079 0.000 2.572 48 G HA2 0.084 4.044 3.960 -0.000 0.000 0.216 48 G HA3 0.084 4.044 3.960 -0.000 0.000 0.216 48 G C 1.357 176.230 174.900 -0.045 0.000 1.133 48 G CA 0.781 45.909 45.100 0.047 0.000 0.791 48 G HN 0.368 nan 8.290 nan 0.000 0.538 49 S N 0.850 116.493 115.700 -0.094 0.000 2.815 49 S HA 0.486 4.956 4.470 -0.000 0.000 0.254 49 S C 1.227 175.489 174.600 -0.564 0.000 1.197 49 S CA 0.309 58.362 58.200 -0.244 0.000 1.216 49 S CB -0.329 62.758 63.200 -0.189 0.000 0.871 49 S HN 1.011 nan 8.310 nan 0.000 0.473 50 G N 2.276 110.824 108.800 -0.420 0.000 2.826 50 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.233 50 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.233 50 G C -0.248 174.438 174.900 -0.356 0.000 1.296 50 G CA -0.462 44.342 45.100 -0.494 0.000 1.001 50 G HN 0.576 nan 8.290 nan 0.000 0.576 51 F N 2.585 122.531 119.950 -0.007 0.000 2.484 51 F HA 0.415 4.942 4.527 -0.000 0.000 0.387 51 F C 1.001 176.805 175.800 0.007 0.000 0.994 51 F CA -0.111 57.893 58.000 0.007 0.000 1.223 51 F CB -0.208 38.799 39.000 0.012 0.000 0.917 51 F HN 0.605 nan 8.300 nan 0.000 0.572 52 R N 1.742 122.387 120.500 0.241 0.000 2.943 52 R HA 0.653 4.993 4.340 -0.000 0.000 0.246 52 R C 1.229 177.601 176.300 0.120 0.000 1.201 52 R CA -0.444 55.749 56.100 0.156 0.000 1.056 52 R CB 0.259 30.616 30.300 0.095 0.000 1.243 52 R HN 0.909 nan 8.270 nan 0.000 0.498 53 G N 0.763 109.615 108.800 0.086 0.000 2.693 53 G HA2 -0.464 3.495 3.960 -0.000 0.000 0.354 53 G HA3 -0.464 3.495 3.960 -0.000 0.000 0.354 53 G C 1.153 176.084 174.900 0.052 0.000 1.207 53 G CA 2.256 47.392 45.100 0.062 0.000 0.958 53 G HN 0.665 nan 8.290 nan 0.000 0.560 54 S N 0.132 115.857 115.700 0.042 0.000 2.359 54 S HA -0.138 4.332 4.470 -0.000 0.000 0.223 54 S C 2.176 176.778 174.600 0.003 0.000 1.039 54 S CA 2.095 60.310 58.200 0.025 0.000 1.042 54 S CB -0.361 62.854 63.200 0.025 0.000 0.915 54 S HN 0.620 nan 8.310 nan 0.000 0.439 55 R N 2.245 122.746 120.500 0.003 0.000 2.148 55 R HA 0.002 4.342 4.340 -0.000 0.000 0.223 55 R C 2.265 178.420 176.300 -0.242 0.000 1.088 55 R CA 1.587 57.631 56.100 -0.094 0.000 0.985 55 R CB -0.427 29.857 30.300 -0.026 0.000 0.880 55 R HN 0.752 nan 8.270 nan 0.000 0.451 56 K N -0.767 119.609 120.400 -0.041 0.000 2.283 56 K HA -0.015 4.305 4.320 -0.000 0.000 0.202 56 K C 1.356 177.938 176.600 -0.030 0.000 1.048 56 K CA 1.614 57.918 56.287 0.030 0.000 0.948 56 K CB -0.170 32.435 32.500 0.176 0.000 0.742 56 K HN -0.133 nan 8.250 nan 0.000 0.458 57 S N 1.014 116.699 115.700 -0.026 0.000 2.602 57 S HA 0.098 4.568 4.470 -0.000 0.000 0.246 57 S C -0.290 174.297 174.600 -0.022 0.000 1.009 57 S CA -0.323 57.879 58.200 0.003 0.000 1.052 57 S CB -0.647 62.582 63.200 0.048 0.000 0.778 57 S HN 0.568 nan 8.310 nan 0.000 0.455 58 T N -1.192 113.307 114.554 -0.091 0.000 2.948 58 T HA 0.526 4.876 4.350 -0.000 0.000 0.285 58 T C -1.749 172.918 174.700 -0.054 0.000 1.019 58 T CA -1.711 60.348 62.100 -0.069 0.000 1.013 58 T CB 1.448 70.259 68.868 -0.094 0.000 1.117 58 T HN -0.074 nan 8.240 nan 0.000 0.533 59 P HA -0.108 nan 4.420 nan 0.000 0.216 59 P C 1.496 178.841 177.300 0.075 0.000 1.153 59 P CA 1.076 64.194 63.100 0.029 0.000 0.848 59 P CB -0.134 31.591 31.700 0.041 0.000 0.787 60 F N 1.299 121.201 119.950 -0.081 0.000 2.126 60 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 60 F C 2.310 178.081 175.800 -0.048 0.000 1.096 60 F CA 1.544 59.507 58.000 -0.062 0.000 1.255 60 F CB -0.537 38.407 39.000 -0.095 0.000 0.997 60 F HN -0.064 nan 8.300 nan 0.000 0.479 61 A N 1.055 123.604 122.820 -0.452 0.000 1.881 61 A HA -0.318 4.002 4.320 -0.000 0.000 0.219 61 A C 2.399 179.934 177.584 -0.081 0.000 1.215 61 A CA 2.595 54.350 52.037 -0.469 0.000 0.648 61 A CB -1.774 16.979 19.000 -0.413 0.000 0.832 61 A HN 0.609 nan 8.150 nan 0.000 0.455 62 A N -1.181 121.616 122.820 -0.037 0.000 1.940 62 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 62 A C 2.212 179.814 177.584 0.030 0.000 1.176 62 A CA 2.096 54.145 52.037 0.020 0.000 0.631 62 A CB -0.664 18.348 19.000 0.020 0.000 0.814 62 A HN 0.748 nan 8.150 nan 0.000 0.446 63 Q N -0.536 119.284 119.800 0.034 0.000 2.002 63 Q HA -0.174 4.165 4.340 -0.000 0.000 0.204 63 Q C 1.997 178.037 176.000 0.066 0.000 0.988 63 Q CA 2.318 58.172 55.803 0.085 0.000 0.843 63 Q CB -0.415 28.440 28.738 0.195 0.000 0.908 63 Q HN 0.405 nan 8.270 nan 0.000 0.420 64 V N 0.598 120.510 119.914 -0.003 0.000 2.568 64 V HA -0.254 3.866 4.120 -0.000 0.000 0.253 64 V C 2.006 178.105 176.094 0.008 0.000 1.072 64 V CA 2.000 64.299 62.300 -0.002 0.000 1.084 64 V CB -0.625 31.129 31.823 -0.114 0.000 0.676 64 V HN 0.547 nan 8.190 nan 0.000 0.469 65 A N -0.327 122.508 122.820 0.024 0.000 1.854 65 A HA 0.060 4.380 4.320 -0.000 0.000 0.214 65 A C 2.459 180.072 177.584 0.047 0.000 1.192 65 A CA 1.795 53.855 52.037 0.039 0.000 0.611 65 A CB -1.097 17.946 19.000 0.071 0.000 0.832 65 A HN 0.750 nan 8.150 nan 0.000 0.442 66 A N 1.130 123.983 122.820 0.055 0.000 1.859 66 A HA -0.295 4.024 4.320 -0.000 0.000 0.218 66 A C 1.997 179.623 177.584 0.069 0.000 1.209 66 A CA 2.331 54.402 52.037 0.056 0.000 0.639 66 A CB -1.062 17.971 19.000 0.055 0.000 0.835 66 A HN 0.788 nan 8.150 nan 0.000 0.450 67 E N -0.409 119.839 120.200 0.079 0.000 2.130 67 E HA -0.293 4.057 4.350 -0.000 0.000 0.196 67 E C 2.124 178.764 176.600 0.067 0.000 0.998 67 E CA 1.441 57.896 56.400 0.091 0.000 0.806 67 E CB -0.406 29.346 29.700 0.086 0.000 0.738 67 E HN 0.641 nan 8.360 nan 0.000 0.459 68 R N 0.395 120.918 120.500 0.037 0.000 2.148 68 R HA -0.108 4.231 4.340 -0.000 0.000 0.227 68 R C 2.325 178.622 176.300 -0.006 0.000 1.103 68 R CA 1.364 57.466 56.100 0.003 0.000 0.983 68 R CB -0.489 29.796 30.300 -0.024 0.000 0.874 68 R HN 0.409 nan 8.270 nan 0.000 0.451 69 C N -0.248 119.063 119.300 0.018 0.000 2.466 69 C HA 0.181 4.641 4.460 -0.000 0.000 0.278 69 C C 2.809 177.828 174.990 0.048 0.000 1.288 69 C CA 0.815 59.839 59.018 0.011 0.000 1.722 69 C CB -0.843 26.919 27.740 0.037 0.000 2.017 69 C HN 0.651 nan 8.230 nan 0.000 0.488 70 A N 0.058 122.946 122.820 0.113 0.000 1.940 70 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 70 A C 1.856 179.531 177.584 0.151 0.000 1.176 70 A CA 2.202 54.378 52.037 0.231 0.000 0.631 70 A CB -0.925 18.316 19.000 0.401 0.000 0.814 70 A HN 0.655 nan 8.150 nan 0.000 0.446 71 D N -0.797 119.652 120.400 0.082 0.000 2.403 71 D HA 0.104 4.744 4.640 -0.000 0.000 0.227 71 D C 1.335 177.654 176.300 0.033 0.000 0.995 71 D CA 1.037 55.063 54.000 0.043 0.000 0.928 71 D CB -0.029 40.781 40.800 0.015 0.000 0.887 71 D HN 0.397 nan 8.370 nan 0.000 0.529 72 A N -0.909 121.938 122.820 0.045 0.000 1.971 72 A HA 0.103 4.423 4.320 -0.000 0.000 0.200 72 A C 2.048 179.703 177.584 0.118 0.000 1.658 72 A CA 0.553 52.613 52.037 0.039 0.000 0.962 72 A CB -0.219 18.759 19.000 -0.036 0.000 1.053 72 A HN 0.168 nan 8.150 nan 0.000 0.533 73 V N -1.541 118.446 119.914 0.120 0.000 3.041 73 V HA 0.044 4.164 4.120 -0.000 0.000 0.260 73 V C 1.738 177.989 176.094 0.262 0.000 1.105 73 V CA 1.932 64.328 62.300 0.159 0.000 1.125 73 V CB -0.802 31.049 31.823 0.047 0.000 0.730 73 V HN 0.405 nan 8.190 nan 0.000 0.479 74 K N 0.411 120.951 120.400 0.234 0.000 2.280 74 K HA -0.099 4.221 4.320 -0.000 0.000 0.202 74 K C 1.962 178.643 176.600 0.136 0.000 1.047 74 K CA 1.346 57.743 56.287 0.183 0.000 0.942 74 K CB -0.043 32.503 32.500 0.077 0.000 0.739 74 K HN 0.532 nan 8.250 nan 0.000 0.457 75 E N -0.383 119.904 120.200 0.145 0.000 2.418 75 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 75 E C 0.825 177.462 176.600 0.062 0.000 1.026 75 E CA 0.853 57.299 56.400 0.078 0.000 0.862 75 E CB -0.223 29.509 29.700 0.053 0.000 0.799 75 E HN 0.388 nan 8.360 nan 0.000 0.518 76 Y N 0.622 120.947 120.300 0.041 0.000 2.471 76 Y HA 0.223 4.773 4.550 -0.000 0.000 0.286 76 Y C 1.522 177.449 175.900 0.045 0.000 1.188 76 Y CA 0.463 58.589 58.100 0.043 0.000 1.286 76 Y CB 0.187 38.679 38.460 0.055 0.000 1.072 76 Y HN 0.178 nan 8.280 nan 0.000 0.517 77 G N 0.603 109.488 108.800 0.141 0.000 2.179 77 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.257 77 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.257 77 G C 0.046 175.022 174.900 0.127 0.000 1.010 77 G CA 0.015 45.170 45.100 0.093 0.000 0.736 77 G HN 0.157 nan 8.290 nan 0.000 0.513 78 I N 0.082 120.768 120.570 0.194 0.000 2.598 78 I HA 0.145 4.315 4.170 -0.000 0.000 0.284 78 I C 1.237 177.487 176.117 0.221 0.000 1.140 78 I CA 0.439 61.885 61.300 0.243 0.000 1.420 78 I CB 0.889 39.107 38.000 0.363 0.000 1.387 78 I HN 0.083 nan 8.210 nan 0.000 0.553 79 K N 5.499 126.010 120.400 0.186 0.000 2.274 79 K HA 0.118 4.438 4.320 -0.000 0.000 0.219 79 K C 0.392 177.128 176.600 0.226 0.000 1.058 79 K CA 0.441 56.805 56.287 0.128 0.000 0.920 79 K CB -0.198 32.346 32.500 0.072 0.000 1.124 79 K HN 0.741 nan 8.250 nan 0.000 0.464 80 N N 1.039 119.844 118.700 0.176 0.000 2.483 80 N HA 0.637 5.377 4.740 -0.000 0.000 0.285 80 N C -0.439 175.138 175.510 0.111 0.000 1.210 80 N CA -0.916 52.227 53.050 0.154 0.000 0.931 80 N CB 1.711 40.248 38.487 0.084 0.000 1.220 80 N HN 0.142 nan 8.380 nan 0.000 0.542 81 L N -4.050 117.199 121.223 0.044 0.000 2.789 81 L HA 0.551 4.891 4.340 -0.000 0.000 0.258 81 L C -1.389 175.441 176.870 -0.067 0.000 0.966 81 L CA -1.071 53.743 54.840 -0.043 0.000 0.916 81 L CB 1.549 43.519 42.059 -0.148 0.000 1.475 81 L HN 0.571 nan 8.230 nan 0.000 0.418 82 E N 0.638 120.787 120.200 -0.085 0.000 2.602 82 E HA 0.709 5.059 4.350 -0.000 0.000 0.255 82 E C -1.166 175.356 176.600 -0.130 0.000 1.268 82 E CA -0.743 55.603 56.400 -0.089 0.000 1.007 82 E CB 1.920 31.570 29.700 -0.084 0.000 1.208 82 E HN 0.460 nan 8.360 nan 0.000 0.584 83 V N 1.545 121.387 119.914 -0.119 0.000 2.569 83 V HA 0.305 4.425 4.120 -0.000 0.000 0.301 83 V C -1.040 174.975 176.094 -0.132 0.000 1.044 83 V CA -0.653 61.569 62.300 -0.131 0.000 0.874 83 V CB 1.450 33.220 31.823 -0.089 0.000 1.002 83 V HN 0.551 nan 8.190 nan 0.000 0.424 84 M N 5.886 125.377 119.600 -0.182 0.000 2.072 84 M HA 0.667 5.147 4.480 -0.000 0.000 0.331 84 M C -0.970 175.290 176.300 -0.068 0.000 1.004 84 M CA -0.133 55.080 55.300 -0.144 0.000 0.952 84 M CB 1.464 33.907 32.600 -0.261 0.000 1.511 84 M HN 0.471 nan 8.290 nan 0.000 0.422 85 V N 4.492 124.380 119.914 -0.043 0.000 2.680 85 V HA 0.787 4.907 4.120 -0.000 0.000 0.309 85 V C -0.865 175.207 176.094 -0.037 0.000 1.052 85 V CA -0.904 61.376 62.300 -0.034 0.000 0.908 85 V CB 2.102 33.898 31.823 -0.045 0.000 1.001 85 V HN 0.801 nan 8.190 nan 0.000 0.431 86 K N 1.857 122.221 120.400 -0.059 0.000 2.543 86 K HA 0.831 5.151 4.320 -0.000 0.000 0.255 86 K C -0.390 176.108 176.600 -0.171 0.000 0.934 86 K CA -0.284 55.950 56.287 -0.088 0.000 0.810 86 K CB 2.216 34.681 32.500 -0.058 0.000 1.315 86 K HN 1.648 nan 8.250 nan 0.000 0.433 87 G N 2.205 110.901 108.800 -0.172 0.000 2.675 87 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.686 87 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.686 87 G C -2.761 171.982 174.900 -0.261 0.000 1.215 87 G CA -0.491 44.467 45.100 -0.237 0.000 0.777 87 G HN 0.549 nan 8.290 nan 0.000 0.638 88 P HA 0.524 nan 4.420 nan 0.000 0.331 88 P C 1.230 178.212 177.300 -0.530 0.000 1.426 88 P CA 1.367 64.189 63.100 -0.464 0.000 0.880 88 P CB -0.196 31.116 31.700 -0.646 0.000 2.175 89 G N 0.095 108.447 108.800 -0.746 0.000 2.953 89 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.421 89 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.421 89 G C -2.440 172.352 174.900 -0.179 0.000 1.531 89 G CA -0.198 44.646 45.100 -0.427 0.000 0.971 89 G HN 0.596 nan 8.290 nan 0.000 0.558 90 P HA 0.343 nan 4.420 nan 0.000 0.275 90 P C 1.242 178.516 177.300 -0.042 0.000 1.270 90 P CA 1.350 64.426 63.100 -0.039 0.000 0.791 90 P CB -0.015 31.680 31.700 -0.008 0.000 1.089 91 G N -0.262 108.527 108.800 -0.018 0.000 2.186 91 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.266 91 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.266 91 G C 1.392 176.278 174.900 -0.023 0.000 0.982 91 G CA 0.602 45.697 45.100 -0.009 0.000 0.670 91 G HN 0.658 nan 8.290 nan 0.000 0.533 92 R N 0.507 120.978 120.500 -0.048 0.000 2.090 92 R HA 0.012 4.352 4.340 -0.000 0.000 0.228 92 R C 2.082 178.357 176.300 -0.042 0.000 1.110 92 R CA 2.163 58.224 56.100 -0.065 0.000 0.973 92 R CB -0.135 30.107 30.300 -0.097 0.000 0.869 92 R HN 0.659 nan 8.270 nan 0.000 0.440 93 E N -1.073 119.111 120.200 -0.027 0.000 2.306 93 E HA 0.005 4.355 4.350 -0.000 0.000 0.201 93 E C 1.661 178.262 176.600 0.001 0.000 0.874 93 E CA 0.459 56.850 56.400 -0.015 0.000 0.972 93 E CB 0.080 29.772 29.700 -0.013 0.000 0.957 93 E HN 0.136 nan 8.360 nan 0.000 0.492 94 S N 0.807 116.513 115.700 0.009 0.000 2.380 94 S HA -0.330 4.140 4.470 -0.000 0.000 0.229 94 S C 2.235 176.856 174.600 0.034 0.000 1.050 94 S CA 2.436 60.654 58.200 0.029 0.000 1.100 94 S CB -0.807 62.417 63.200 0.041 0.000 0.984 94 S HN 0.356 nan 8.310 nan 0.000 0.434 95 T N 1.272 115.842 114.554 0.026 0.000 2.680 95 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 95 T C 1.697 176.409 174.700 0.021 0.000 1.033 95 T CA 2.071 64.187 62.100 0.027 0.000 1.152 95 T CB -0.780 68.098 68.868 0.017 0.000 0.859 95 T HN 0.544 nan 8.240 nan 0.000 0.452 96 I N 0.109 120.683 120.570 0.008 0.000 2.099 96 I HA -0.197 3.973 4.170 -0.000 0.000 0.239 96 I C 3.013 179.144 176.117 0.023 0.000 1.066 96 I CA 1.787 63.088 61.300 0.001 0.000 1.324 96 I CB -0.521 37.475 38.000 -0.007 0.000 1.037 96 I HN 0.210 nan 8.210 nan 0.000 0.401 97 R N 0.770 121.289 120.500 0.031 0.000 2.115 97 R HA -0.235 4.105 4.340 -0.000 0.000 0.239 97 R C 2.477 178.815 176.300 0.063 0.000 1.133 97 R CA 2.044 58.170 56.100 0.044 0.000 0.935 97 R CB -0.670 29.654 30.300 0.041 0.000 0.853 97 R HN 0.441 nan 8.270 nan 0.000 0.433 98 A N 0.794 123.657 122.820 0.071 0.000 1.948 98 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 98 A C 2.053 179.704 177.584 0.111 0.000 1.177 98 A CA 1.258 53.349 52.037 0.090 0.000 0.636 98 A CB -0.516 18.541 19.000 0.095 0.000 0.815 98 A HN 0.267 nan 8.150 nan 0.000 0.449 99 L N 1.146 122.425 121.223 0.093 0.000 2.017 99 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 99 L C 2.320 179.320 176.870 0.216 0.000 1.073 99 L CA 2.540 57.445 54.840 0.108 0.000 0.745 99 L CB -0.760 41.292 42.059 -0.013 0.000 0.894 99 L HN 0.684 nan 8.230 nan 0.000 0.432 100 N N -0.159 118.627 118.700 0.143 0.000 2.109 100 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 100 N C 1.782 177.379 175.510 0.146 0.000 1.034 100 N CA 1.499 54.647 53.050 0.164 0.000 0.846 100 N CB -0.155 38.387 38.487 0.091 0.000 1.010 100 N HN 0.368 nan 8.380 nan 0.000 0.425 101 A N 1.089 123.971 122.820 0.104 0.000 1.986 101 A HA 0.042 4.362 4.320 -0.000 0.000 0.220 101 A C 2.225 179.851 177.584 0.070 0.000 1.171 101 A CA 1.692 53.773 52.037 0.074 0.000 0.640 101 A CB -0.976 18.062 19.000 0.064 0.000 0.811 101 A HN 0.555 nan 8.150 nan 0.000 0.451 102 A N -1.095 121.792 122.820 0.112 0.000 2.263 102 A HA 0.397 4.717 4.320 -0.000 0.000 0.205 102 A C 1.445 179.009 177.584 -0.034 0.000 1.226 102 A CA 1.053 53.139 52.037 0.081 0.000 0.810 102 A CB -1.420 17.684 19.000 0.172 0.000 0.784 102 A HN 2.063 nan 8.150 nan 0.000 0.486 103 G N -1.587 107.197 108.800 -0.027 0.000 2.643 103 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.280 103 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.280 103 G C -0.586 174.136 174.900 -0.298 0.000 1.120 103 G CA -0.237 44.780 45.100 -0.139 0.000 1.165 103 G HN 0.389 nan 8.290 nan 0.000 0.540 104 F N -0.300 119.657 119.950 0.012 0.000 2.585 104 F HA 0.567 5.093 4.527 -0.000 0.000 0.319 104 F C 0.448 176.252 175.800 0.007 0.000 1.165 104 F CA -1.515 56.491 58.000 0.010 0.000 0.949 104 F CB 2.014 41.020 39.000 0.010 0.000 1.218 104 F HN 0.234 nan 8.300 nan 0.000 0.453 105 R N 4.694 125.328 120.500 0.222 0.000 2.488 105 R HA 0.283 4.623 4.340 -0.000 0.000 0.306 105 R C -0.358 176.010 176.300 0.114 0.000 1.271 105 R CA 0.169 56.345 56.100 0.127 0.000 1.022 105 R CB -0.555 29.799 30.300 0.090 0.000 1.054 105 R HN 0.732 nan 8.270 nan 0.000 0.500 106 I N 3.048 123.670 120.570 0.087 0.000 2.823 106 I HA 0.117 4.287 4.170 -0.000 0.000 0.290 106 I C 0.771 176.903 176.117 0.024 0.000 1.091 106 I CA 0.563 61.888 61.300 0.043 0.000 1.365 106 I CB 1.174 39.193 38.000 0.031 0.000 1.427 106 I HN 0.950 nan 8.210 nan 0.000 0.583 107 T N 1.674 116.231 114.554 0.004 0.000 3.469 107 T HA 0.316 4.666 4.350 -0.000 0.000 0.242 107 T C 0.085 174.780 174.700 -0.009 0.000 0.994 107 T CA -0.409 61.692 62.100 0.001 0.000 1.152 107 T CB -0.102 68.766 68.868 0.001 0.000 1.205 107 T HN 0.516 nan 8.240 nan 0.000 0.372 108 N N 0.732 119.420 118.700 -0.021 0.000 2.319 108 N HA 0.741 5.481 4.740 -0.000 0.000 0.305 108 N C -1.375 174.113 175.510 -0.037 0.000 1.103 108 N CA -0.732 52.302 53.050 -0.025 0.000 0.815 108 N CB 1.997 40.468 38.487 -0.026 0.000 1.288 108 N HN 0.498 nan 8.380 nan 0.000 0.493 109 I N 0.349 120.900 120.570 -0.033 0.000 2.497 109 I HA 0.389 4.559 4.170 -0.000 0.000 0.284 109 I C -0.809 175.288 176.117 -0.034 0.000 1.060 109 I CA -0.825 60.452 61.300 -0.038 0.000 1.071 109 I CB 1.671 39.652 38.000 -0.030 0.000 1.216 109 I HN 0.418 nan 8.210 nan 0.000 0.442 110 T N 0.028 114.559 114.554 -0.040 0.000 2.876 110 T HA 0.351 4.701 4.350 -0.000 0.000 0.289 110 T C -0.787 173.895 174.700 -0.030 0.000 1.014 110 T CA -0.735 61.347 62.100 -0.030 0.000 0.986 110 T CB 2.504 71.357 68.868 -0.026 0.000 1.021 110 T HN 0.468 nan 8.240 nan 0.000 0.458 111 D N 2.248 122.634 120.400 -0.024 0.000 2.468 111 D HA 0.253 4.893 4.640 -0.000 0.000 0.218 111 D C 1.277 177.567 176.300 -0.016 0.000 1.155 111 D CA -0.725 53.260 54.000 -0.025 0.000 0.924 111 D CB 0.322 41.106 40.800 -0.027 0.000 1.029 111 D HN 0.492 nan 8.370 nan 0.000 0.515 112 V N 1.473 121.381 119.914 -0.010 0.000 3.570 112 V HA 0.125 4.245 4.120 -0.000 0.000 0.293 112 V C 0.848 176.941 176.094 -0.002 0.000 1.237 112 V CA -0.339 61.963 62.300 0.004 0.000 1.226 112 V CB -1.376 30.462 31.823 0.025 0.000 1.028 112 V HN 0.353 nan 8.190 nan 0.000 0.430 113 T N 5.468 120.011 114.554 -0.018 0.000 2.822 113 T HA 0.136 4.486 4.350 -0.000 0.000 0.288 113 T C -1.813 172.882 174.700 -0.009 0.000 0.991 113 T CA 0.060 62.142 62.100 -0.029 0.000 1.176 113 T CB 0.453 69.295 68.868 -0.043 0.000 0.951 113 T HN 0.566 nan 8.240 nan 0.000 0.526 114 P HA 0.229 nan 4.420 nan 0.000 0.271 114 P C -0.848 176.463 177.300 0.018 0.000 1.233 114 P CA -0.388 62.715 63.100 0.006 0.000 0.764 114 P CB 0.108 31.810 31.700 0.003 0.000 0.825 115 I N 2.965 123.559 120.570 0.040 0.000 2.563 115 I HA 0.392 4.562 4.170 -0.000 0.000 0.276 115 I C -2.331 173.863 176.117 0.128 0.000 1.074 115 I CA -2.679 58.664 61.300 0.072 0.000 1.124 115 I CB 1.095 39.141 38.000 0.076 0.000 1.225 115 I HN 0.098 nan 8.210 nan 0.000 0.482 116 P HA 0.154 nan 4.420 nan 0.000 0.271 116 P C -0.472 176.959 177.300 0.219 0.000 1.220 116 P CA -0.020 63.129 63.100 0.082 0.000 0.768 116 P CB 0.560 32.280 31.700 0.033 0.000 0.848 117 H N 2.060 121.131 119.070 0.001 0.000 3.332 117 H HA 0.181 4.737 4.556 -0.000 0.000 0.235 117 H C 0.192 175.521 175.328 0.001 0.000 1.633 117 H CA -0.485 55.563 56.048 0.001 0.000 1.288 117 H CB -1.697 28.065 29.762 0.000 0.000 1.547 117 H HN 0.544 nan 8.280 nan 0.000 0.622 118 N N -0.201 118.567 118.700 0.114 0.000 2.483 118 N HA -0.133 4.607 4.740 -0.000 0.000 0.280 118 N C 0.449 175.986 175.510 0.045 0.000 1.315 118 N CA 0.264 53.351 53.050 0.062 0.000 0.637 118 N CB -0.440 38.077 38.487 0.050 0.000 0.893 118 N HN 0.696 nan 8.380 nan 0.000 0.535 119 G N 0.376 109.194 108.800 0.030 0.000 2.477 119 G HA2 0.259 4.219 3.960 -0.000 0.000 0.197 119 G HA3 0.259 4.219 3.960 -0.000 0.000 0.197 119 G C 0.142 175.049 174.900 0.011 0.000 1.860 119 G CA 0.194 45.303 45.100 0.015 0.000 0.714 119 G HN 0.561 nan 8.290 nan 0.000 0.782 120 C N 1.614 120.919 119.300 0.009 0.000 2.605 120 C HA 0.593 5.053 4.460 -0.000 0.000 0.404 120 C C 0.867 175.864 174.990 0.010 0.000 1.284 120 C CA -0.681 58.341 59.018 0.007 0.000 2.199 120 C CB 0.401 28.144 27.740 0.005 0.000 2.647 120 C HN 0.488 nan 8.230 nan 0.000 0.604 121 R N 3.804 124.309 120.500 0.008 0.000 2.248 121 R HA 0.212 4.552 4.340 -0.000 0.000 0.328 121 R C -1.847 174.458 176.300 0.009 0.000 1.067 121 R CA -0.610 55.495 56.100 0.008 0.000 0.924 121 R CB 0.350 30.653 30.300 0.006 0.000 1.013 121 R HN 0.661 nan 8.270 nan 0.000 0.454 122 P HA 0.125 nan 4.420 nan 0.000 0.269 122 P C -2.522 174.782 177.300 0.007 0.000 1.215 122 P CA -0.924 62.183 63.100 0.011 0.000 0.780 122 P CB 0.025 31.734 31.700 0.015 0.000 0.898 123 P HA 0.110 nan 4.420 nan 0.000 0.275 123 P C 0.631 177.930 177.300 -0.002 0.000 1.227 123 P CA -0.178 62.923 63.100 0.002 0.000 0.781 123 P CB 1.348 33.050 31.700 0.003 0.000 0.906 124 K N 2.248 122.646 120.400 -0.004 0.000 1.975 124 K HA -0.112 4.208 4.320 -0.000 0.000 0.224 124 K C 0.725 177.318 176.600 -0.012 0.000 1.038 124 K CA 0.973 57.256 56.287 -0.007 0.000 1.009 124 K CB -0.502 31.994 32.500 -0.006 0.000 0.750 124 K HN 0.522 nan 8.250 nan 0.000 0.445 125 K N -0.858 119.535 120.400 -0.012 0.000 1.279 125 K HA -0.179 4.141 4.320 -0.000 0.000 0.731 125 K C -0.795 175.792 176.600 -0.022 0.000 1.968 125 K CA 0.649 56.926 56.287 -0.017 0.000 1.135 125 K CB -0.680 31.808 32.500 -0.019 0.000 2.074 125 K HN 0.333 nan 8.250 nan 0.000 0.473 126 R N 1.116 121.598 120.500 -0.030 0.000 3.036 126 R HA -0.220 4.120 4.340 -0.000 0.000 0.186 126 R C 0.036 176.319 176.300 -0.029 0.000 0.923 126 R CA 0.965 57.043 56.100 -0.036 0.000 0.922 126 R CB -1.036 29.232 30.300 -0.053 0.000 2.283 126 R HN 0.542 nan 8.270 nan 0.000 0.400 127 R N 1.903 122.389 120.500 -0.024 0.000 2.984 127 R HA 0.266 4.606 4.340 -0.000 0.000 0.252 127 R C -0.913 175.376 176.300 -0.017 0.000 1.842 127 R CA -0.225 55.864 56.100 -0.019 0.000 1.389 127 R CB 0.647 30.938 30.300 -0.015 0.000 1.454 127 R HN 0.376 nan 8.270 nan 0.000 0.578 128 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 -0.016 0.000 1.235 128 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556