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 1c2r_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDAAKGEKEF NKCKTCHSII APDGTEIVKG AKTGPNLYGV VGRTAGTYPE DATA SEQUENCE FKYKDSIVAL GASGFAWTEE DIATYVKDPG AFLKEKLDDK KAKTGMAFKL DATA SEQUENCE AKGGEDVAAY LASVVK 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.915 174.900 0.026 0.000 0.946 1 G CA 0.000 45.115 45.100 0.025 0.000 0.502 2 D N 0.401 120.817 120.400 0.027 0.000 2.373 2 D HA 0.542 5.183 4.640 0.001 0.000 0.227 2 D C 1.214 177.537 176.300 0.038 0.000 1.091 2 D CA 0.237 54.252 54.000 0.025 0.000 0.840 2 D CB 1.743 42.551 40.800 0.014 0.000 1.060 2 D HN 0.487 nan 8.370 nan 0.000 0.502 3 A N 3.590 126.442 122.820 0.053 0.000 1.968 3 A HA 0.004 4.325 4.320 0.001 0.000 0.217 3 A C 2.007 179.617 177.584 0.044 0.000 1.169 3 A CA 1.519 53.617 52.037 0.101 0.000 0.638 3 A CB -0.200 18.867 19.000 0.112 0.000 0.812 3 A HN 0.603 nan 8.150 nan 0.000 0.446 4 A N 0.880 123.705 122.820 0.010 0.000 1.933 4 A HA -0.164 4.157 4.320 0.001 0.000 0.218 4 A C 2.087 179.629 177.584 -0.070 0.000 1.175 4 A CA 2.033 54.053 52.037 -0.028 0.000 0.628 4 A CB -0.426 18.566 19.000 -0.012 0.000 0.814 4 A HN 0.688 nan 8.150 nan 0.000 0.444 5 K N -0.554 119.819 120.400 -0.046 0.000 2.167 5 K HA 0.081 4.402 4.320 0.001 0.000 0.203 5 K C 1.903 178.456 176.600 -0.079 0.000 1.052 5 K CA 1.396 57.653 56.287 -0.050 0.000 0.956 5 K CB -0.704 31.780 32.500 -0.027 0.000 0.735 5 K HN 0.195 nan 8.250 nan 0.000 0.451 6 G N 1.360 110.115 108.800 -0.075 0.000 2.418 6 G HA2 -0.318 3.643 3.960 0.001 0.000 0.217 6 G HA3 -0.318 3.643 3.960 0.001 0.000 0.217 6 G C 1.435 176.087 174.900 -0.413 0.000 1.158 6 G CA 0.906 45.960 45.100 -0.076 0.000 0.771 6 G HN 0.595 nan 8.290 nan 0.000 0.545 7 E N 0.253 119.980 120.200 -0.787 0.000 2.118 7 E HA -0.151 4.200 4.350 0.001 0.000 0.195 7 E C 2.347 178.674 176.600 -0.455 0.000 0.992 7 E CA 1.195 56.866 56.400 -1.214 0.000 0.804 7 E CB -0.107 29.135 29.700 -0.763 0.000 0.741 7 E HN 0.405 nan 8.360 nan 0.000 0.458 8 K N -0.084 120.167 120.400 -0.248 0.000 2.155 8 K HA -0.085 4.235 4.320 0.001 0.000 0.203 8 K C 2.006 178.570 176.600 -0.059 0.000 1.052 8 K CA 1.136 57.355 56.287 -0.113 0.000 0.948 8 K CB 0.196 32.646 32.500 -0.084 0.000 0.728 8 K HN 0.066 nan 8.250 nan 0.000 0.448 9 E N -0.194 119.973 120.200 -0.054 0.000 2.285 9 E HA -0.112 4.239 4.350 0.001 0.000 0.194 9 E C 1.430 178.040 176.600 0.016 0.000 0.997 9 E CA 0.487 56.882 56.400 -0.008 0.000 0.845 9 E CB -0.062 29.642 29.700 0.008 0.000 0.782 9 E HN 0.239 nan 8.360 nan 0.000 0.491 10 F N 3.194 123.073 119.950 -0.117 0.000 2.583 10 F HA -0.138 4.390 4.527 0.001 0.000 0.297 10 F C 1.688 177.459 175.800 -0.048 0.000 1.131 10 F CA 1.120 59.088 58.000 -0.054 0.000 1.467 10 F CB -0.389 38.594 39.000 -0.029 0.000 1.097 10 F HN 0.150 nan 8.300 nan 0.000 0.586 11 N N -0.172 118.504 118.700 -0.039 0.000 2.289 11 N HA -0.224 4.517 4.740 0.001 0.000 0.184 11 N C 1.436 176.835 175.510 -0.186 0.000 1.016 11 N CA 1.089 54.091 53.050 -0.080 0.000 0.872 11 N CB -0.381 38.084 38.487 -0.037 0.000 0.973 11 N HN 0.295 nan 8.380 nan 0.000 0.433 12 K N -0.239 120.020 120.400 -0.236 0.000 2.400 12 K HA 0.140 4.461 4.320 0.001 0.000 0.194 12 K C 1.278 177.537 176.600 -0.569 0.000 1.033 12 K CA 0.482 56.552 56.287 -0.361 0.000 1.021 12 K CB 0.321 32.719 32.500 -0.170 0.000 0.808 12 K HN 0.366 nan 8.250 nan 0.000 0.505 13 C N 0.707 119.641 119.300 -0.610 0.000 2.609 13 C HA 0.071 4.532 4.460 0.001 0.000 0.305 13 C C 2.091 176.749 174.990 -0.554 0.000 1.319 13 C CA -0.354 58.245 59.018 -0.698 0.000 1.793 13 C CB -0.302 26.737 27.740 -1.168 0.000 2.260 13 C HN 0.475 nan 8.230 nan 0.000 0.535 14 K N 1.877 121.967 120.400 -0.516 0.000 2.360 14 K HA -0.142 4.179 4.320 0.001 0.000 0.201 14 K C 1.310 177.845 176.600 -0.107 0.000 1.046 14 K CA 1.907 58.105 56.287 -0.149 0.000 0.940 14 K CB -0.740 31.792 32.500 0.054 0.000 0.748 14 K HN 0.390 nan 8.250 nan 0.000 0.465 15 T N 0.089 114.534 114.554 -0.182 0.000 2.881 15 T HA -0.103 4.248 4.350 0.001 0.000 0.270 15 T C 1.618 176.231 174.700 -0.145 0.000 1.068 15 T CA 1.291 63.297 62.100 -0.157 0.000 1.131 15 T CB -0.186 68.546 68.868 -0.227 0.000 0.871 15 T HN 0.465 nan 8.240 nan 0.000 0.479 16 C N -1.071 118.121 119.300 -0.180 0.000 3.480 16 C HA 0.315 4.776 4.460 0.001 0.000 0.480 16 C C 0.785 175.610 174.990 -0.276 0.000 1.410 16 C CA -0.628 58.253 59.018 -0.228 0.000 2.172 16 C CB 0.014 27.563 27.740 -0.318 0.000 3.162 16 C HN 0.503 nan 8.230 nan 0.000 0.635 17 H N 0.327 119.337 119.070 -0.099 0.000 2.710 17 H HA 0.635 5.192 4.556 0.002 0.000 0.361 17 H C -0.625 174.745 175.328 0.071 0.000 1.175 17 H CA 0.297 56.323 56.048 -0.037 0.000 1.206 17 H CB 1.974 31.723 29.762 -0.023 0.000 1.750 17 H HN 0.156 nan 8.280 nan 0.000 0.553 18 S N 0.561 116.404 115.700 0.239 0.000 2.632 18 S HA 0.535 5.006 4.470 0.001 0.000 0.289 18 S C -0.224 174.456 174.600 0.132 0.000 1.115 18 S CA -0.747 57.566 58.200 0.188 0.000 0.889 18 S CB 1.680 64.935 63.200 0.093 0.000 1.116 18 S HN 0.384 nan 8.310 nan 0.000 0.486 19 I N 2.417 123.024 120.570 0.063 0.000 2.437 19 I HA 0.431 4.602 4.170 0.001 0.000 0.279 19 I C -1.139 174.988 176.117 0.017 0.000 1.028 19 I CA -0.181 61.121 61.300 0.003 0.000 1.142 19 I CB 0.695 38.611 38.000 -0.140 0.000 1.266 19 I HN 0.343 nan 8.210 nan 0.000 0.461 20 I N 5.035 125.608 120.570 0.006 0.000 2.447 20 I HA 0.532 4.703 4.170 0.001 0.000 0.287 20 I C 0.467 176.396 176.117 -0.314 0.000 1.023 20 I CA -0.557 60.690 61.300 -0.089 0.000 1.083 20 I CB 1.923 39.903 38.000 -0.034 0.000 1.245 20 I HN 0.503 nan 8.210 nan 0.000 0.434 21 A N 8.078 130.574 122.820 -0.539 0.000 2.332 21 A HA 0.489 4.810 4.320 0.001 0.000 0.258 21 A C -1.537 175.757 177.584 -0.484 0.000 1.087 21 A CA -1.101 50.334 52.037 -1.004 0.000 0.802 21 A CB -0.147 18.405 19.000 -0.747 0.000 1.042 21 A HN 0.575 nan 8.150 nan 0.000 0.489 22 P HA -0.163 nan 4.420 nan 0.000 0.218 22 P C 0.307 177.547 177.300 -0.101 0.000 1.146 22 P CA 1.756 64.765 63.100 -0.152 0.000 0.813 22 P CB -0.075 31.584 31.700 -0.068 0.000 0.778 23 D N -2.449 117.880 120.400 -0.118 0.000 2.328 23 D HA 0.165 4.806 4.640 0.001 0.000 0.221 23 D C 1.401 177.660 176.300 -0.068 0.000 1.072 23 D CA 0.361 54.318 54.000 -0.072 0.000 0.850 23 D CB -0.747 40.017 40.800 -0.061 0.000 0.922 23 D HN 0.233 nan 8.370 nan 0.000 0.516 24 G N -0.476 108.271 108.800 -0.089 0.000 2.194 24 G HA2 -0.270 3.691 3.960 0.001 0.000 0.236 24 G HA3 -0.270 3.691 3.960 0.001 0.000 0.236 24 G C 0.462 175.319 174.900 -0.070 0.000 0.987 24 G CA 0.131 45.193 45.100 -0.064 0.000 0.635 24 G HN 0.428 nan 8.290 nan 0.000 0.520 25 T N 1.273 115.771 114.554 -0.093 0.000 2.908 25 T HA 0.332 4.683 4.350 0.001 0.000 0.301 25 T C 0.400 175.056 174.700 -0.074 0.000 1.019 25 T CA 0.588 62.642 62.100 -0.076 0.000 1.152 25 T CB 1.139 69.954 68.868 -0.089 0.000 0.966 25 T HN 0.362 nan 8.240 nan 0.000 0.540 26 E N 2.723 122.900 120.200 -0.038 0.000 1.893 26 E HA 0.195 4.546 4.350 0.001 0.000 0.269 26 E C 0.824 177.419 176.600 -0.009 0.000 1.129 26 E CA -0.188 56.200 56.400 -0.020 0.000 0.904 26 E CB 0.080 29.778 29.700 -0.002 0.000 1.077 26 E HN 0.601 nan 8.360 nan 0.000 0.407 27 I N 2.017 122.579 120.570 -0.013 0.000 2.252 27 I HA -0.120 4.051 4.170 0.001 0.000 0.245 27 I C 0.343 176.465 176.117 0.009 0.000 1.102 27 I CA 0.787 62.087 61.300 0.000 0.000 1.385 27 I CB 0.391 38.396 38.000 0.008 0.000 1.064 27 I HN 0.194 nan 8.210 nan 0.000 0.414 28 V N 1.407 121.328 119.914 0.012 0.000 2.524 28 V HA 0.218 4.339 4.120 0.001 0.000 0.297 28 V C -0.310 175.831 176.094 0.078 0.000 1.035 28 V CA -0.933 61.400 62.300 0.054 0.000 0.867 28 V CB 1.790 33.646 31.823 0.055 0.000 1.004 28 V HN 0.072 nan 8.190 nan 0.000 0.426 29 K N 3.374 123.818 120.400 0.074 0.000 2.268 29 K HA 0.665 4.986 4.320 0.001 0.000 0.276 29 K C 0.317 176.965 176.600 0.081 0.000 1.080 29 K CA 0.035 56.360 56.287 0.062 0.000 0.910 29 K CB 1.097 33.621 32.500 0.041 0.000 1.163 29 K HN 0.912 nan 8.250 nan 0.000 0.465 30 G N 1.977 110.832 108.800 0.091 0.000 3.257 30 G HA2 0.651 4.612 3.960 0.001 0.000 0.205 30 G HA3 0.651 4.612 3.960 0.001 0.000 0.205 30 G C -1.114 173.811 174.900 0.042 0.000 1.234 30 G CA -0.601 44.548 45.100 0.081 0.000 0.918 30 G HN 0.660 nan 8.290 nan 0.000 0.602 31 A N -0.902 121.928 122.820 0.016 0.000 2.259 31 A HA 0.642 4.963 4.320 0.001 0.000 0.278 31 A C 0.492 178.074 177.584 -0.003 0.000 1.107 31 A CA -0.319 51.714 52.037 -0.007 0.000 0.828 31 A CB 0.555 19.529 19.000 -0.044 0.000 1.111 31 A HN 0.500 nan 8.150 nan 0.000 0.498 32 K N -0.188 120.214 120.400 0.003 0.000 2.478 32 K HA 0.086 4.406 4.320 0.001 0.000 0.205 32 K C 0.745 177.386 176.600 0.068 0.000 1.033 32 K CA 0.728 57.036 56.287 0.036 0.000 1.091 32 K CB 0.392 32.928 32.500 0.061 0.000 0.844 32 K HN 0.808 nan 8.250 nan 0.000 0.507 33 T N -2.275 112.285 114.554 0.009 0.000 3.067 33 T HA 0.078 4.429 4.350 0.001 0.000 0.257 33 T C 1.007 175.757 174.700 0.083 0.000 1.105 33 T CA 0.016 62.147 62.100 0.052 0.000 1.104 33 T CB 0.353 69.220 68.868 -0.003 0.000 0.925 33 T HN 0.132 nan 8.240 nan 0.000 0.498 34 G N 2.204 110.879 108.800 -0.208 0.000 2.454 34 G HA2 0.654 4.615 3.960 0.001 0.000 0.329 34 G HA3 0.654 4.615 3.960 0.001 0.000 0.329 34 G C -3.065 171.449 174.900 -0.644 0.000 1.177 34 G CA -2.047 42.694 45.100 -0.598 0.000 0.951 34 G HN 0.036 nan 8.290 nan 0.000 0.485 35 P HA 0.068 nan 4.420 nan 0.000 0.274 35 P C -0.296 176.823 177.300 -0.302 0.000 1.246 35 P CA -0.728 61.886 63.100 -0.809 0.000 0.795 35 P CB 0.828 32.019 31.700 -0.849 0.000 1.006 36 N N 1.158 119.569 118.700 -0.482 0.000 2.412 36 N HA -0.034 4.707 4.740 0.001 0.000 0.258 36 N C 0.674 175.961 175.510 -0.372 0.000 1.236 36 N CA 0.408 53.220 53.050 -0.397 0.000 0.882 36 N CB -0.205 37.921 38.487 -0.602 0.000 1.066 36 N HN 0.310 nan 8.380 nan 0.000 0.465 37 L N 3.045 124.170 121.223 -0.163 0.000 2.607 37 L HA 0.131 4.472 4.340 0.001 0.000 0.228 37 L C 0.409 177.178 176.870 -0.168 0.000 1.123 37 L CA -0.388 54.335 54.840 -0.196 0.000 0.890 37 L CB -0.434 41.501 42.059 -0.208 0.000 1.103 37 L HN 0.546 nan 8.230 nan 0.000 0.468 38 Y N 1.779 121.953 120.300 -0.209 0.000 2.721 38 Y HA 0.220 4.772 4.550 0.002 0.000 0.329 38 Y C 1.413 177.241 175.900 -0.121 0.000 1.211 38 Y CA 0.761 58.759 58.100 -0.170 0.000 1.512 38 Y CB 0.500 38.894 38.460 -0.109 0.000 1.249 38 Y HN 0.252 nan 8.280 nan 0.000 0.549 39 G N 3.801 112.274 108.800 -0.545 0.000 2.153 39 G HA2 -0.346 3.615 3.960 0.001 0.000 0.252 39 G HA3 -0.346 3.615 3.960 0.001 0.000 0.252 39 G C 0.817 175.645 174.900 -0.121 0.000 0.994 39 G CA 0.500 45.419 45.100 -0.301 0.000 0.698 39 G HN 0.959 nan 8.290 nan 0.000 0.521 40 V N -0.051 119.776 119.914 -0.145 0.000 2.490 40 V HA 0.007 4.128 4.120 0.001 0.000 0.250 40 V C 1.811 177.888 176.094 -0.028 0.000 1.061 40 V CA 1.874 64.125 62.300 -0.083 0.000 1.064 40 V CB -0.019 31.678 31.823 -0.210 0.000 0.670 40 V HN 0.493 nan 8.190 nan 0.000 0.461 41 V N 2.118 121.975 119.914 -0.095 0.000 2.403 41 V HA 0.537 4.658 4.120 0.001 0.000 0.265 41 V C 1.370 177.447 176.094 -0.028 0.000 1.034 41 V CA 0.984 63.256 62.300 -0.047 0.000 1.036 41 V CB -0.480 31.287 31.823 -0.094 0.000 1.032 41 V HN 0.713 nan 8.190 nan 0.000 0.478 42 G N 4.438 113.241 108.800 0.006 0.000 2.231 42 G HA2 -0.201 3.760 3.960 0.001 0.000 0.206 42 G HA3 -0.201 3.760 3.960 0.001 0.000 0.206 42 G C 0.339 175.231 174.900 -0.013 0.000 0.996 42 G CA 0.037 45.120 45.100 -0.028 0.000 0.645 42 G HN 0.675 nan 8.290 nan 0.000 0.498 43 R N 1.266 121.793 120.500 0.045 0.000 2.404 43 R HA 0.562 4.903 4.340 0.001 0.000 0.291 43 R C 0.012 176.336 176.300 0.041 0.000 1.025 43 R CA 0.004 56.149 56.100 0.074 0.000 0.991 43 R CB 0.462 30.850 30.300 0.148 0.000 1.053 43 R HN 0.074 nan 8.270 nan 0.000 0.479 44 T N 3.019 117.572 114.554 -0.001 0.000 2.888 44 T HA 0.140 4.491 4.350 0.001 0.000 0.301 44 T C 0.136 174.825 174.700 -0.018 0.000 1.001 44 T CA 0.057 62.120 62.100 -0.061 0.000 1.147 44 T CB 0.935 69.784 68.868 -0.033 0.000 0.931 44 T HN 0.709 nan 8.240 nan 0.000 0.541 45 A N 2.704 125.460 122.820 -0.108 0.000 2.498 45 A HA 0.510 4.831 4.320 0.001 0.000 0.239 45 A C 1.495 179.008 177.584 -0.117 0.000 1.068 45 A CA 0.073 52.084 52.037 -0.044 0.000 0.766 45 A CB -0.648 18.234 19.000 -0.198 0.000 1.003 45 A HN 1.701 nan 8.150 nan 0.000 0.497 46 G N 1.395 110.027 108.800 -0.280 0.000 2.338 46 G HA2 -0.135 3.826 3.960 0.001 0.000 0.296 46 G HA3 -0.135 3.826 3.960 0.001 0.000 0.296 46 G C 0.551 175.027 174.900 -0.706 0.000 1.040 46 G CA 1.375 45.832 45.100 -1.072 0.000 1.004 46 G HN 2.291 nan 8.290 nan 0.000 0.509 47 T N -4.128 110.285 114.554 -0.235 0.000 3.087 47 T HA 0.322 4.673 4.350 0.001 0.000 0.283 47 T C 0.603 175.469 174.700 0.277 0.000 0.956 47 T CA -0.042 62.089 62.100 0.052 0.000 0.894 47 T CB 0.311 69.203 68.868 0.041 0.000 1.160 47 T HN 0.625 nan 8.240 nan 0.000 0.532 48 Y N 4.427 124.958 120.300 0.384 0.000 2.526 48 Y HA 0.389 4.940 4.550 0.002 0.000 0.330 48 Y C -2.292 173.826 175.900 0.364 0.000 1.156 48 Y CA -2.105 56.198 58.100 0.338 0.000 1.419 48 Y CB 0.583 39.232 38.460 0.315 0.000 1.250 48 Y HN 0.098 nan 8.280 nan 0.000 0.540 49 P HA -0.021 nan 4.420 nan 0.000 0.269 49 P C -0.777 176.548 177.300 0.041 0.000 1.209 49 P CA 0.257 63.282 63.100 -0.124 0.000 0.776 49 P CB 0.365 31.910 31.700 -0.260 0.000 0.876 50 E N -1.222 119.034 120.200 0.093 0.000 2.440 50 E HA -0.256 4.095 4.350 0.001 0.000 0.246 50 E C -0.725 175.985 176.600 0.184 0.000 1.165 50 E CA 0.399 56.864 56.400 0.107 0.000 0.726 50 E CB -1.753 27.991 29.700 0.074 0.000 1.271 50 E HN 0.360 nan 8.360 nan 0.000 0.397 51 F N 0.769 120.773 119.950 0.090 0.000 2.507 51 F HA 0.304 4.832 4.527 0.002 0.000 0.328 51 F C -0.060 175.725 175.800 -0.025 0.000 1.136 51 F CA -0.912 57.084 58.000 -0.007 0.000 0.930 51 F CB 1.112 40.060 39.000 -0.086 0.000 1.166 51 F HN -0.308 nan 8.300 nan 0.000 0.436 52 K N 6.733 126.575 120.400 -0.930 0.000 2.231 52 K HA 0.160 4.481 4.320 0.001 0.000 0.275 52 K C -1.107 175.296 176.600 -0.329 0.000 1.105 52 K CA -0.221 55.820 56.287 -0.410 0.000 0.931 52 K CB 0.463 32.762 32.500 -0.335 0.000 1.296 52 K HN 0.570 nan 8.250 nan 0.000 0.446 53 Y N 1.323 121.690 120.300 0.112 0.000 2.295 53 Y HA 0.145 4.696 4.550 0.001 0.000 0.331 53 Y C 1.158 177.151 175.900 0.154 0.000 1.311 53 Y CA -0.171 58.098 58.100 0.281 0.000 1.430 53 Y CB 0.653 39.308 38.460 0.326 0.000 1.339 53 Y HN 0.233 nan 8.280 nan 0.000 0.552 54 K N 0.447 121.059 120.400 0.353 0.000 2.138 54 K HA -0.012 4.309 4.320 0.001 0.000 0.251 54 K C 0.274 176.998 176.600 0.206 0.000 1.015 54 K CA -0.336 56.083 56.287 0.220 0.000 0.917 54 K CB 0.627 33.242 32.500 0.192 0.000 1.021 54 K HN 0.682 nan 8.250 nan 0.000 0.485 55 D N 0.513 120.996 120.400 0.139 0.000 2.104 55 D HA -0.133 4.508 4.640 0.001 0.000 0.194 55 D C 1.588 177.941 176.300 0.089 0.000 0.994 55 D CA 1.604 55.667 54.000 0.104 0.000 0.830 55 D CB 0.001 40.845 40.800 0.074 0.000 0.959 55 D HN 0.421 nan 8.370 nan 0.000 0.452 56 S N 0.302 116.058 115.700 0.093 0.000 2.359 56 S HA -0.213 4.258 4.470 0.001 0.000 0.223 56 S C 2.182 176.824 174.600 0.069 0.000 1.039 56 S CA 0.835 59.079 58.200 0.074 0.000 1.042 56 S CB -0.415 62.836 63.200 0.085 0.000 0.915 56 S HN 0.353 nan 8.310 nan 0.000 0.439 57 I N 1.365 122.012 120.570 0.128 0.000 2.361 57 I HA -0.142 4.029 4.170 0.001 0.000 0.251 57 I C 1.941 178.054 176.117 -0.007 0.000 1.133 57 I CA 0.990 62.352 61.300 0.104 0.000 1.413 57 I CB -0.074 38.065 38.000 0.232 0.000 1.073 57 I HN 0.116 nan 8.210 nan 0.000 0.424 58 V N 1.156 121.069 119.914 -0.001 0.000 2.427 58 V HA -0.250 3.871 4.120 0.001 0.000 0.248 58 V C 2.658 178.730 176.094 -0.036 0.000 1.051 58 V CA 1.757 64.023 62.300 -0.056 0.000 1.048 58 V CB -0.836 30.992 31.823 0.008 0.000 0.666 58 V HN 0.573 nan 8.190 nan 0.000 0.456 59 A N -0.330 122.481 122.820 -0.015 0.000 1.930 59 A HA -0.162 4.159 4.320 0.001 0.000 0.217 59 A C 2.123 179.677 177.584 -0.049 0.000 1.175 59 A CA 1.832 53.856 52.037 -0.023 0.000 0.627 59 A CB -0.483 18.509 19.000 -0.013 0.000 0.815 59 A HN 0.447 nan 8.150 nan 0.000 0.443 60 L N 0.100 121.278 121.223 -0.075 0.000 2.017 60 L HA -0.008 4.333 4.340 0.001 0.000 0.208 60 L C 2.361 179.189 176.870 -0.070 0.000 1.073 60 L CA 2.402 57.158 54.840 -0.140 0.000 0.745 60 L CB -1.077 40.836 42.059 -0.244 0.000 0.894 60 L HN 0.281 nan 8.230 nan 0.000 0.432 61 G N -1.305 107.464 108.800 -0.053 0.000 2.408 61 G HA2 -0.173 3.788 3.960 0.001 0.000 0.217 61 G HA3 -0.173 3.788 3.960 0.001 0.000 0.217 61 G C 1.560 176.449 174.900 -0.018 0.000 1.150 61 G CA 0.590 45.676 45.100 -0.024 0.000 0.776 61 G HN 0.619 nan 8.290 nan 0.000 0.542 62 A N 1.227 124.031 122.820 -0.026 0.000 2.125 62 A HA 0.041 4.362 4.320 0.001 0.000 0.219 62 A C 2.518 180.094 177.584 -0.012 0.000 1.156 62 A CA 2.063 54.090 52.037 -0.017 0.000 0.671 62 A CB -0.427 18.564 19.000 -0.014 0.000 0.794 62 A HN 0.603 nan 8.150 nan 0.000 0.459 63 S N -2.255 113.438 115.700 -0.013 0.000 2.603 63 S HA 0.386 4.857 4.470 0.001 0.000 0.220 63 S C 1.347 175.952 174.600 0.010 0.000 0.967 63 S CA 0.872 59.067 58.200 -0.008 0.000 0.920 63 S CB -0.057 63.129 63.200 -0.023 0.000 0.773 63 S HN 1.757 nan 8.310 nan 0.000 0.529 64 G N 0.607 109.416 108.800 0.014 0.000 2.184 64 G HA2 -0.229 3.732 3.960 0.001 0.000 0.206 64 G HA3 -0.229 3.732 3.960 0.001 0.000 0.206 64 G C -0.164 174.745 174.900 0.016 0.000 0.995 64 G CA -0.302 44.803 45.100 0.007 0.000 0.651 64 G HN 0.531 nan 8.290 nan 0.000 0.511 65 F N 2.308 122.171 119.950 -0.144 0.000 2.495 65 F HA 0.595 5.123 4.527 0.001 0.000 0.365 65 F C 0.466 176.103 175.800 -0.272 0.000 1.090 65 F CA 0.353 58.227 58.000 -0.211 0.000 1.235 65 F CB 0.837 39.677 39.000 -0.267 0.000 1.119 65 F HN 0.475 nan 8.300 nan 0.000 0.562 66 A N 6.105 128.397 122.820 -0.880 0.000 2.386 66 A HA 0.508 4.829 4.320 0.001 0.000 0.311 66 A C -1.633 175.358 177.584 -0.988 0.000 1.068 66 A CA -0.687 50.952 52.037 -0.664 0.000 0.743 66 A CB 0.476 19.286 19.000 -0.318 0.000 1.258 66 A HN 0.910 nan 8.150 nan 0.000 0.429 67 W N 1.168 122.166 121.300 -0.504 0.000 2.202 67 W HA 0.463 5.124 4.660 0.001 0.000 0.332 67 W C 0.950 177.304 176.519 -0.274 0.000 1.263 67 W CA 0.718 57.824 57.345 -0.397 0.000 1.223 67 W CB 1.454 30.798 29.460 -0.193 0.000 1.128 67 W HN 0.827 nan 8.180 nan 0.000 0.573 68 T N -2.166 112.482 114.554 0.156 0.000 2.907 68 T HA 0.316 4.667 4.350 0.001 0.000 0.290 68 T C 0.535 175.291 174.700 0.094 0.000 1.066 68 T CA -0.836 61.308 62.100 0.073 0.000 1.012 68 T CB 1.792 70.686 68.868 0.043 0.000 1.184 68 T HN 0.559 nan 8.240 nan 0.000 0.522 69 E N 0.041 120.266 120.200 0.043 0.000 2.110 69 E HA -0.150 4.201 4.350 0.001 0.000 0.193 69 E C 1.843 178.481 176.600 0.064 0.000 0.988 69 E CA 0.755 57.172 56.400 0.029 0.000 0.804 69 E CB 0.053 29.760 29.700 0.012 0.000 0.745 69 E HN 0.700 nan 8.360 nan 0.000 0.458 70 E N 1.408 121.663 120.200 0.091 0.000 2.051 70 E HA -0.211 4.140 4.350 0.001 0.000 0.192 70 E C 1.507 178.217 176.600 0.183 0.000 0.991 70 E CA 1.246 57.718 56.400 0.120 0.000 0.799 70 E CB 0.057 29.828 29.700 0.118 0.000 0.748 70 E HN 0.280 nan 8.360 nan 0.000 0.449 71 D N 0.371 120.932 120.400 0.269 0.000 2.149 71 D HA -0.115 4.525 4.640 0.001 0.000 0.201 71 D C 2.262 178.692 176.300 0.217 0.000 0.972 71 D CA 0.581 54.816 54.000 0.393 0.000 0.835 71 D CB -0.271 40.949 40.800 0.700 0.000 0.966 71 D HN 0.273 nan 8.370 nan 0.000 0.476 72 I N 1.932 122.590 120.570 0.147 0.000 2.118 72 I HA -0.311 3.860 4.170 0.001 0.000 0.241 72 I C 2.686 178.780 176.117 -0.039 0.000 1.070 72 I CA 1.290 62.505 61.300 -0.142 0.000 1.327 72 I CB -0.274 37.593 38.000 -0.221 0.000 1.034 72 I HN -0.072 nan 8.210 nan 0.000 0.405 73 A N 0.080 122.913 122.820 0.023 0.000 1.917 73 A HA -0.260 4.060 4.320 0.001 0.000 0.219 73 A C 2.361 179.977 177.584 0.054 0.000 1.182 73 A CA 2.753 54.814 52.037 0.039 0.000 0.633 73 A CB -1.161 17.872 19.000 0.055 0.000 0.819 73 A HN 0.457 nan 8.150 nan 0.000 0.448 74 T N -1.924 112.690 114.554 0.099 0.000 2.770 74 T HA -0.097 4.254 4.350 0.001 0.000 0.258 74 T C 1.812 176.577 174.700 0.108 0.000 1.039 74 T CA 1.374 63.564 62.100 0.150 0.000 1.143 74 T CB -0.527 68.528 68.868 0.310 0.000 0.866 74 T HN 0.565 nan 8.240 nan 0.000 0.428 75 Y N 2.311 122.462 120.300 -0.249 0.000 2.102 75 Y HA -0.227 4.324 4.550 0.001 0.000 0.280 75 Y C 2.280 178.109 175.900 -0.118 0.000 1.178 75 Y CA 0.938 58.828 58.100 -0.350 0.000 1.146 75 Y CB -0.894 37.173 38.460 -0.654 0.000 0.968 75 Y HN -0.044 nan 8.280 nan 0.000 0.504 76 V N 0.928 120.762 119.914 -0.133 0.000 2.380 76 V HA -0.379 3.742 4.120 0.001 0.000 0.251 76 V C 2.345 178.325 176.094 -0.191 0.000 1.063 76 V CA 2.488 64.682 62.300 -0.177 0.000 1.055 76 V CB -0.568 31.237 31.823 -0.030 0.000 0.657 76 V HN 0.440 nan 8.190 nan 0.000 0.455 77 K N -0.940 119.386 120.400 -0.122 0.000 2.097 77 K HA -0.088 4.233 4.320 0.001 0.000 0.205 77 K C 0.607 177.120 176.600 -0.146 0.000 1.050 77 K CA 1.236 57.453 56.287 -0.117 0.000 0.938 77 K CB 0.118 32.593 32.500 -0.041 0.000 0.718 77 K HN 0.340 nan 8.250 nan 0.000 0.442 78 D N -1.476 118.848 120.400 -0.126 0.000 2.474 78 D HA 0.103 4.744 4.640 0.001 0.000 0.234 78 D C -2.439 173.812 176.300 -0.083 0.000 1.323 78 D CA -1.458 52.482 54.000 -0.099 0.000 0.915 78 D CB 1.232 42.015 40.800 -0.029 0.000 1.487 78 D HN -0.245 nan 8.370 nan 0.000 0.524 79 P HA -0.059 nan 4.420 nan 0.000 0.215 79 P C 1.437 178.793 177.300 0.094 0.000 1.157 79 P CA 1.384 64.283 63.100 -0.336 0.000 0.874 79 P CB 0.289 31.669 31.700 -0.533 0.000 0.790 80 G N -0.233 108.602 108.800 0.059 0.000 2.422 80 G HA2 -0.181 3.780 3.960 0.001 0.000 0.218 80 G HA3 -0.181 3.780 3.960 0.001 0.000 0.218 80 G C 1.644 176.609 174.900 0.109 0.000 1.140 80 G CA 0.890 46.052 45.100 0.104 0.000 0.775 80 G HN 0.353 nan 8.290 nan 0.000 0.545 81 A N 0.218 123.096 122.820 0.097 0.000 1.970 81 A HA 0.208 4.529 4.320 0.001 0.000 0.216 81 A C 2.055 179.704 177.584 0.109 0.000 1.170 81 A CA 1.126 53.210 52.037 0.077 0.000 0.645 81 A CB -0.443 18.593 19.000 0.061 0.000 0.816 81 A HN 0.348 nan 8.150 nan 0.000 0.447 82 F N 0.956 120.947 119.950 0.069 0.000 2.065 82 F HA -0.220 4.308 4.527 0.001 0.000 0.298 82 F C 1.928 177.774 175.800 0.076 0.000 1.112 82 F CA 2.016 60.089 58.000 0.121 0.000 1.212 82 F CB -0.296 38.879 39.000 0.293 0.000 0.975 82 F HN 0.156 nan 8.300 nan 0.000 0.476 83 L N 0.024 121.382 121.223 0.226 0.000 2.012 83 L HA -0.269 4.071 4.340 0.001 0.000 0.210 83 L C 2.491 179.319 176.870 -0.070 0.000 1.073 83 L CA 1.805 56.686 54.840 0.068 0.000 0.748 83 L CB -0.814 41.358 42.059 0.189 0.000 0.891 83 L HN 0.096 nan 8.230 nan 0.000 0.431 84 K N -0.147 120.236 120.400 -0.028 0.000 2.074 84 K HA -0.266 4.055 4.320 0.001 0.000 0.209 84 K C 2.071 178.612 176.600 -0.098 0.000 1.048 84 K CA 1.903 58.162 56.287 -0.046 0.000 0.926 84 K CB -0.080 32.409 32.500 -0.019 0.000 0.713 84 K HN 0.330 nan 8.250 nan 0.000 0.444 85 E N 0.801 120.913 120.200 -0.147 0.000 2.028 85 E HA -0.164 4.186 4.350 0.001 0.000 0.190 85 E C 1.678 178.123 176.600 -0.258 0.000 0.984 85 E CA 1.004 57.294 56.400 -0.184 0.000 0.800 85 E CB 0.222 29.796 29.700 -0.210 0.000 0.758 85 E HN 0.040 nan 8.360 nan 0.000 0.448 86 K N 0.351 120.495 120.400 -0.427 0.000 2.063 86 K HA -0.130 4.191 4.320 0.001 0.000 0.208 86 K C 2.162 178.601 176.600 -0.268 0.000 1.048 86 K CA 1.069 57.095 56.287 -0.434 0.000 0.928 86 K CB -0.195 31.906 32.500 -0.666 0.000 0.713 86 K HN 0.331 nan 8.250 nan 0.000 0.442 87 L N 0.434 121.531 121.223 -0.209 0.000 2.558 87 L HA 0.003 4.344 4.340 0.001 0.000 0.225 87 L C 0.037 176.850 176.870 -0.097 0.000 1.128 87 L CA -0.042 54.718 54.840 -0.134 0.000 0.868 87 L CB -0.372 41.629 42.059 -0.096 0.000 1.006 87 L HN 0.202 nan 8.230 nan 0.000 0.454 88 D N 1.239 121.579 120.400 -0.100 0.000 2.708 88 D HA -0.230 4.411 4.640 0.001 0.000 0.236 88 D C -0.362 175.908 176.300 -0.049 0.000 1.146 88 D CA 0.677 54.635 54.000 -0.070 0.000 0.662 88 D CB -0.696 40.067 40.800 -0.061 0.000 1.059 88 D HN 0.285 nan 8.370 nan 0.000 0.428 89 D N -0.070 120.303 120.400 -0.046 0.000 2.473 89 D HA 0.221 4.862 4.640 0.001 0.000 0.253 89 D C 0.806 177.095 176.300 -0.018 0.000 1.233 89 D CA -0.577 53.407 54.000 -0.027 0.000 0.908 89 D CB 0.893 41.680 40.800 -0.021 0.000 1.170 89 D HN 0.030 nan 8.370 nan 0.000 0.558 90 K N 1.673 122.065 120.400 -0.013 0.000 2.362 90 K HA -0.026 4.295 4.320 0.001 0.000 0.200 90 K C 1.099 177.700 176.600 0.002 0.000 1.046 90 K CA 0.701 56.984 56.287 -0.007 0.000 0.952 90 K CB 0.404 32.900 32.500 -0.006 0.000 0.753 90 K HN 0.276 nan 8.250 nan 0.000 0.466 91 K N 0.226 120.628 120.400 0.003 0.000 2.404 91 K HA 0.116 4.437 4.320 0.001 0.000 0.194 91 K C 0.071 176.682 176.600 0.020 0.000 1.023 91 K CA -0.247 56.047 56.287 0.011 0.000 1.094 91 K CB 0.592 33.097 32.500 0.009 0.000 0.841 91 K HN 0.021 nan 8.250 nan 0.000 0.523 92 A N 2.205 125.037 122.820 0.019 0.000 2.522 92 A HA 0.029 4.350 4.320 0.001 0.000 0.256 92 A C -0.229 177.389 177.584 0.057 0.000 1.086 92 A CA 0.494 52.553 52.037 0.036 0.000 0.763 92 A CB 0.042 19.059 19.000 0.027 0.000 1.024 92 A HN 0.117 nan 8.150 nan 0.000 0.502 93 K N 1.194 121.638 120.400 0.073 0.000 2.164 93 K HA 0.506 4.827 4.320 0.001 0.000 0.258 93 K C -0.237 176.439 176.600 0.126 0.000 0.951 93 K CA -0.329 56.009 56.287 0.085 0.000 0.844 93 K CB 1.745 34.287 32.500 0.071 0.000 1.099 93 K HN 0.686 nan 8.250 nan 0.000 0.435 94 T N 0.139 114.771 114.554 0.130 0.000 2.895 94 T HA 0.378 4.729 4.350 0.001 0.000 0.283 94 T C 0.882 175.678 174.700 0.159 0.000 1.014 94 T CA -0.448 61.758 62.100 0.176 0.000 1.037 94 T CB 1.278 70.247 68.868 0.167 0.000 1.006 94 T HN 0.677 nan 8.240 nan 0.000 0.468 95 G N 2.882 111.806 108.800 0.206 0.000 2.838 95 G HA2 0.136 4.097 3.960 0.001 0.000 0.210 95 G HA3 0.136 4.097 3.960 0.001 0.000 0.210 95 G C 0.579 175.578 174.900 0.166 0.000 1.153 95 G CA -0.212 44.997 45.100 0.182 0.000 0.778 95 G HN 0.637 nan 8.290 nan 0.000 0.539 96 M N 2.317 122.028 119.600 0.186 0.000 2.135 96 M HA 0.573 5.054 4.480 0.001 0.000 0.345 96 M C 0.432 176.796 176.300 0.106 0.000 1.340 96 M CA -0.442 54.950 55.300 0.153 0.000 1.162 96 M CB 1.014 33.728 32.600 0.191 0.000 1.570 96 M HN -0.000 nan 8.290 nan 0.000 0.454 97 A N 6.252 129.135 122.820 0.106 0.000 3.202 97 A HA 0.391 4.712 4.320 0.001 0.000 0.258 97 A C -0.890 176.804 177.584 0.182 0.000 1.572 97 A CA -0.227 51.871 52.037 0.102 0.000 1.241 97 A CB -0.638 18.408 19.000 0.077 0.000 1.127 97 A HN 0.795 nan 8.150 nan 0.000 0.648 98 F N -0.486 119.437 119.950 -0.045 0.000 2.650 98 F HA 0.520 5.048 4.527 0.001 0.000 0.310 98 F C -1.352 174.397 175.800 -0.085 0.000 1.112 98 F CA -0.767 57.198 58.000 -0.058 0.000 0.986 98 F CB 1.456 40.421 39.000 -0.057 0.000 1.285 98 F HN 0.056 nan 8.300 nan 0.000 0.440 99 K N 5.803 125.661 120.400 -0.902 0.000 2.426 99 K HA 0.586 4.907 4.320 0.001 0.000 0.254 99 K C -1.655 174.280 176.600 -1.109 0.000 0.936 99 K CA -0.996 54.869 56.287 -0.704 0.000 0.801 99 K CB 2.614 34.884 32.500 -0.384 0.000 1.139 99 K HN 0.597 nan 8.250 nan 0.000 0.424 100 L N 2.328 123.129 121.223 -0.703 0.000 2.312 100 L HA 0.387 4.728 4.340 0.001 0.000 0.281 100 L C 0.855 177.573 176.870 -0.252 0.000 1.070 100 L CA 0.478 55.040 54.840 -0.462 0.000 0.805 100 L CB 1.393 43.407 42.059 -0.074 0.000 1.174 100 L HN 0.860 nan 8.230 nan 0.000 0.434 101 A N 4.735 127.452 122.820 -0.172 0.000 1.874 101 A HA 0.076 4.397 4.320 0.001 0.000 0.214 101 A C 0.866 178.417 177.584 -0.054 0.000 1.189 101 A CA 0.994 52.968 52.037 -0.105 0.000 0.615 101 A CB -0.101 18.854 19.000 -0.074 0.000 0.830 101 A HN 0.670 nan 8.150 nan 0.000 0.443 102 K N -2.516 117.867 120.400 -0.028 0.000 2.525 102 K HA 0.466 4.787 4.320 0.001 0.000 0.254 102 K C -0.055 176.549 176.600 0.007 0.000 0.934 102 K CA 0.151 56.433 56.287 -0.008 0.000 0.802 102 K CB 1.422 33.919 32.500 -0.005 0.000 1.295 102 K HN 0.708 nan 8.250 nan 0.000 0.433 103 G N 2.023 110.831 108.800 0.013 0.000 2.485 103 G HA2 -0.184 3.777 3.960 0.001 0.000 0.181 103 G HA3 -0.184 3.777 3.960 0.001 0.000 0.181 103 G C 0.830 175.751 174.900 0.035 0.000 0.999 103 G CA 0.317 45.432 45.100 0.025 0.000 0.721 103 G HN 0.842 nan 8.290 nan 0.000 0.486 104 G N 0.676 109.493 108.800 0.028 0.000 2.624 104 G HA2 -0.268 3.693 3.960 0.001 0.000 0.221 104 G HA3 -0.268 3.693 3.960 0.001 0.000 0.221 104 G C 1.263 176.186 174.900 0.039 0.000 1.169 104 G CA 1.840 46.959 45.100 0.031 0.000 0.771 104 G HN 0.569 nan 8.290 nan 0.000 0.598 105 E N -0.117 120.106 120.200 0.038 0.000 2.150 105 E HA -0.087 4.264 4.350 0.001 0.000 0.193 105 E C 2.054 178.681 176.600 0.045 0.000 0.985 105 E CA 0.890 57.314 56.400 0.039 0.000 0.814 105 E CB 0.084 29.805 29.700 0.035 0.000 0.752 105 E HN 0.349 nan 8.360 nan 0.000 0.466 106 D N -0.327 120.101 120.400 0.047 0.000 2.103 106 D HA -0.107 4.534 4.640 0.001 0.000 0.199 106 D C 1.991 178.349 176.300 0.097 0.000 0.978 106 D CA 0.659 54.691 54.000 0.055 0.000 0.829 106 D CB -0.243 40.578 40.800 0.035 0.000 0.981 106 D HN 0.026 nan 8.370 nan 0.000 0.464 107 V N 1.425 121.402 119.914 0.107 0.000 2.407 107 V HA -0.214 3.907 4.120 0.001 0.000 0.248 107 V C 2.453 178.650 176.094 0.171 0.000 1.055 107 V CA 1.698 64.112 62.300 0.190 0.000 1.049 107 V CB -0.698 31.228 31.823 0.172 0.000 0.662 107 V HN 0.171 nan 8.190 nan 0.000 0.455 108 A N 0.057 122.924 122.820 0.078 0.000 1.877 108 A HA -0.160 4.161 4.320 0.001 0.000 0.216 108 A C 2.439 180.031 177.584 0.013 0.000 1.186 108 A CA 2.208 54.257 52.037 0.020 0.000 0.620 108 A CB -0.849 18.158 19.000 0.012 0.000 0.822 108 A HN 0.572 nan 8.150 nan 0.000 0.443 109 A N -1.479 121.368 122.820 0.045 0.000 1.902 109 A HA -0.096 4.225 4.320 0.001 0.000 0.217 109 A C 2.147 179.761 177.584 0.049 0.000 1.181 109 A CA 1.760 53.817 52.037 0.034 0.000 0.623 109 A CB -0.844 18.183 19.000 0.045 0.000 0.818 109 A HN 0.784 nan 8.150 nan 0.000 0.443 110 Y N 0.744 121.015 120.300 -0.049 0.000 2.097 110 Y HA -0.199 4.351 4.550 0.001 0.000 0.282 110 Y C 1.905 177.731 175.900 -0.124 0.000 1.152 110 Y CA 1.781 59.836 58.100 -0.075 0.000 1.136 110 Y CB -0.662 37.766 38.460 -0.054 0.000 0.975 110 Y HN 0.211 nan 8.280 nan 0.000 0.498 111 L N -0.064 120.948 121.223 -0.351 0.000 2.081 111 L HA -0.268 4.073 4.340 0.001 0.000 0.212 111 L C 2.762 179.402 176.870 -0.384 0.000 1.080 111 L CA 1.293 55.839 54.840 -0.490 0.000 0.754 111 L CB -1.000 40.895 42.059 -0.272 0.000 0.893 111 L HN 0.383 nan 8.230 nan 0.000 0.433 112 A N -0.290 122.390 122.820 -0.234 0.000 1.930 112 A HA -0.209 4.112 4.320 0.001 0.000 0.217 112 A C 2.545 180.008 177.584 -0.202 0.000 1.175 112 A CA 1.781 53.704 52.037 -0.189 0.000 0.627 112 A CB -0.619 18.317 19.000 -0.107 0.000 0.815 112 A HN 0.500 nan 8.150 nan 0.000 0.443 113 S N -0.401 115.184 115.700 -0.191 0.000 2.382 113 S HA -0.124 4.347 4.470 0.001 0.000 0.228 113 S C 1.766 176.251 174.600 -0.191 0.000 1.027 113 S CA 1.446 59.557 58.200 -0.149 0.000 0.991 113 S CB -0.827 62.334 63.200 -0.065 0.000 0.823 113 S HN 0.262 nan 8.310 nan 0.000 0.469 114 V N 2.262 121.979 119.914 -0.329 0.000 2.546 114 V HA -0.132 3.989 4.120 0.001 0.000 0.254 114 V C 2.362 178.311 176.094 -0.241 0.000 1.076 114 V CA 1.764 63.864 62.300 -0.333 0.000 1.087 114 V CB -0.488 30.998 31.823 -0.561 0.000 0.674 114 V HN 0.744 nan 8.190 nan 0.000 0.470 115 V N -2.670 117.054 119.914 -0.317 0.000 3.633 115 V HA 0.225 4.346 4.120 0.001 0.000 0.283 115 V C 0.842 176.887 176.094 -0.082 0.000 1.305 115 V CA -0.024 62.112 62.300 -0.274 0.000 1.153 115 V CB -0.818 30.708 31.823 -0.495 0.000 0.950 115 V HN 0.458 nan 8.190 nan 0.000 0.432 116 K N 0.000 120.359 120.400 -0.068 0.000 2.780 116 K HA 0.000 4.321 4.320 0.001 0.000 0.191 116 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 116 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543