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 1vwp_1_B DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK V 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.478 177.584 -0.177 0.000 1.274 13 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 13 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 14 E N -0.207 119.809 120.200 -0.306 0.000 4.114 14 E HA -0.500 nan 4.350 nan 0.000 0.212 14 E C 1.138 177.597 176.600 -0.234 0.000 1.297 14 E CA 2.927 59.146 56.400 -0.302 0.000 2.157 14 E CB -0.604 29.070 29.700 -0.043 0.000 1.888 14 E HN 0.436 8.555 8.360 -0.401 0.000 0.266 15 A N -1.307 121.441 122.820 -0.120 0.000 1.933 15 A HA -0.132 nan 4.320 nan 0.000 0.218 15 A C 1.263 178.788 177.584 -0.098 0.000 1.175 15 A CA 2.204 54.190 52.037 -0.086 0.000 0.628 15 A CB -0.432 18.547 19.000 -0.034 0.000 0.814 15 A HN -0.094 8.001 8.150 -0.073 0.011 0.444 16 G N -3.023 105.713 108.800 -0.107 0.000 2.422 16 G HA2 -0.142 nan 3.960 nan 0.000 0.218 16 G HA3 -0.142 nan 3.960 nan 0.000 0.218 16 G C 0.753 175.579 174.900 -0.124 0.000 1.140 16 G CA 1.231 46.318 45.100 -0.022 0.000 0.775 16 G HN -0.460 7.668 8.290 -0.104 0.100 0.545 17 I N 1.407 121.715 120.570 -0.436 0.000 2.277 17 I HA -0.274 nan 4.170 nan 0.000 0.243 17 I C 0.056 176.160 176.117 -0.023 0.000 1.094 17 I CA 2.563 63.661 61.300 -0.338 0.000 1.393 17 I CB 0.361 37.977 38.000 -0.639 0.000 1.078 17 I HN -0.851 6.930 8.210 -0.480 0.141 0.417 18 T N 1.406 115.881 114.554 -0.133 0.000 2.905 18 T HA -0.284 nan 4.350 nan 0.000 0.299 18 T C -0.134 174.501 174.700 -0.108 0.000 1.024 18 T CA 3.073 65.111 62.100 -0.103 0.000 1.151 18 T CB -0.514 68.283 68.868 -0.118 0.000 0.987 18 T HN -0.635 7.483 8.240 -0.203 0.000 0.535 19 G N 6.922 115.632 108.800 -0.151 0.000 2.278 19 G HA2 -0.135 nan 3.960 nan 0.000 0.265 19 G HA3 -0.135 nan 3.960 nan 0.000 0.265 19 G C -2.879 171.770 174.900 -0.417 0.000 1.329 19 G CA -0.024 44.903 45.100 -0.287 0.000 1.017 19 G HN 0.177 8.395 8.290 -0.121 0.000 0.472 20 T N 2.982 117.162 114.554 -0.624 0.000 2.823 20 T HA 0.713 nan 4.350 nan 0.000 0.279 20 T C -0.844 173.180 174.700 -1.127 0.000 0.998 20 T CA -0.223 61.438 62.100 -0.731 0.000 0.994 20 T CB 1.388 69.928 68.868 -0.546 0.000 0.960 20 T HN 0.043 7.938 8.240 -0.575 0.000 0.448 21 W N 4.446 125.120 121.300 -1.043 0.000 2.915 21 W HA 0.418 nan 4.660 nan 0.000 0.337 21 W C -1.631 174.456 176.519 -0.721 0.000 1.102 21 W CA -1.366 55.468 57.345 -0.852 0.000 1.224 21 W CB 3.936 32.693 29.460 -1.172 0.000 1.416 21 W HN 0.863 8.471 8.180 -0.954 0.000 0.503 22 Y N 0.234 120.711 120.300 0.295 0.000 2.446 22 Y HA 0.461 nan 4.550 nan 0.000 0.345 22 Y C -1.312 174.783 175.900 0.326 0.000 0.984 22 Y CA -1.494 56.758 58.100 0.254 0.000 1.058 22 Y CB 2.908 41.428 38.460 0.101 0.000 1.220 22 Y HN 0.895 9.419 8.280 0.406 0.000 0.455 23 N N 1.648 120.534 118.700 0.311 0.000 2.671 23 N HA 0.503 nan 4.740 nan 0.000 0.303 23 N C 1.725 177.274 175.510 0.066 0.000 1.277 23 N CA -1.950 51.092 53.050 -0.014 0.000 0.933 23 N CB 1.180 39.411 38.487 -0.427 0.000 1.190 23 N HN -0.019 8.561 8.380 0.333 0.000 0.600 24 Q N -1.553 118.257 119.800 0.018 0.000 2.226 24 Q HA -0.171 nan 4.340 nan 0.000 0.204 24 Q C 0.542 176.572 176.000 0.050 0.000 0.975 24 Q CA 2.452 58.282 55.803 0.045 0.000 0.866 24 Q CB -0.534 28.231 28.738 0.045 0.000 0.915 24 Q HN 0.396 8.645 8.270 -0.035 0.000 0.440 25 L N -2.338 118.920 121.223 0.059 0.000 2.653 25 L HA 0.142 nan 4.340 nan 0.000 0.231 25 L C 0.346 177.262 176.870 0.077 0.000 1.153 25 L CA -0.417 54.462 54.840 0.065 0.000 0.933 25 L CB 0.054 42.157 42.059 0.074 0.000 1.175 25 L HN -0.613 7.851 8.230 0.057 -0.199 0.473 26 G N -1.772 107.081 108.800 0.089 0.000 2.217 26 G HA2 -0.370 nan 3.960 nan 0.000 0.246 26 G HA3 -0.370 nan 3.960 nan 0.000 0.246 26 G C 0.243 175.226 174.900 0.139 0.000 0.990 26 G CA 0.153 45.312 45.100 0.097 0.000 0.627 26 G HN -0.578 7.704 8.290 0.090 0.062 0.522 27 S N 3.243 119.043 115.700 0.166 0.000 2.603 27 S HA 0.382 nan 4.470 nan 0.000 0.268 27 S C -0.709 173.967 174.600 0.128 0.000 1.317 27 S CA 0.922 59.207 58.200 0.141 0.000 1.012 27 S CB 0.996 64.324 63.200 0.212 0.000 0.926 27 S HN -0.382 8.219 8.310 0.170 -0.188 0.539 28 T N 3.364 117.881 114.554 -0.061 0.000 2.861 28 T HA 0.875 nan 4.350 nan 0.000 0.287 28 T C -1.962 172.577 174.700 -0.268 0.000 1.003 28 T CA -0.301 61.721 62.100 -0.130 0.000 0.977 28 T CB 2.262 71.076 68.868 -0.090 0.000 0.996 28 T HN 0.476 8.625 8.240 -0.153 0.000 0.448 29 F N 1.700 121.394 119.950 -0.426 0.000 2.576 29 F HA 1.070 nan 4.527 nan 0.000 0.313 29 F C -2.861 172.746 175.800 -0.321 0.000 1.078 29 F CA -2.714 55.031 58.000 -0.426 0.000 0.921 29 F CB 3.400 42.078 39.000 -0.536 0.000 1.232 29 F HN 0.891 8.949 8.300 -0.403 0.000 0.459 30 I N 1.006 121.516 120.570 -0.099 0.000 2.362 30 I HA 0.706 nan 4.170 nan 0.000 0.289 30 I C -2.232 173.858 176.117 -0.046 0.000 0.994 30 I CA -1.100 60.103 61.300 -0.161 0.000 1.158 30 I CB 1.415 39.336 38.000 -0.131 0.000 1.315 30 I HN 0.363 8.585 8.210 0.019 0.000 0.451 31 V N 8.073 127.945 119.914 -0.069 0.000 2.841 31 V HA 0.652 nan 4.120 nan 0.000 0.310 31 V C -2.124 173.922 176.094 -0.080 0.000 1.090 31 V CA -1.865 60.406 62.300 -0.049 0.000 0.930 31 V CB 4.705 36.524 31.823 -0.007 0.000 1.014 31 V HN 0.530 8.641 8.190 -0.132 0.000 0.425 32 T N 9.667 124.176 114.554 -0.075 0.000 2.767 32 T HA 0.597 nan 4.350 nan 0.000 0.284 32 T C -1.696 172.955 174.700 -0.081 0.000 0.973 32 T CA -1.162 60.893 62.100 -0.076 0.000 0.996 32 T CB 1.184 70.021 68.868 -0.052 0.000 0.927 32 T HN 0.687 8.888 8.240 -0.066 0.000 0.456 33 A N 7.636 130.378 122.820 -0.129 0.000 2.260 33 A HA 0.684 nan 4.320 nan 0.000 0.312 33 A C -1.030 176.543 177.584 -0.018 0.000 1.321 33 A CA -1.763 50.174 52.037 -0.167 0.000 0.928 33 A CB 0.903 19.605 19.000 -0.498 0.000 1.158 33 A HN 0.578 8.642 8.150 -0.143 0.000 0.542 34 G N 1.091 109.957 108.800 0.109 0.000 2.451 34 G HA2 0.109 nan 3.960 nan 0.000 0.303 34 G HA3 0.109 nan 3.960 nan 0.000 0.303 34 G C -0.214 174.784 174.900 0.163 0.000 1.166 34 G CA -1.412 43.746 45.100 0.096 0.000 0.884 34 G HN 0.464 8.868 8.290 0.190 0.000 0.514 35 A N 1.617 124.495 122.820 0.098 0.000 1.892 35 A HA -0.195 nan 4.320 nan 0.000 0.218 35 A C 1.409 179.034 177.584 0.067 0.000 1.188 35 A CA 2.658 54.751 52.037 0.093 0.000 0.631 35 A CB -0.216 18.812 19.000 0.047 0.000 0.822 35 A HN 0.580 8.767 8.150 0.062 0.000 0.447 36 D N -1.942 118.472 120.400 0.022 0.000 3.060 36 D HA 0.002 nan 4.640 nan 0.000 0.245 36 D C -0.187 176.040 176.300 -0.122 0.000 1.274 36 D CA -0.076 53.899 54.000 -0.041 0.000 0.864 36 D CB -1.856 38.928 40.800 -0.026 0.000 1.073 36 D HN 0.020 8.409 8.370 0.032 0.000 0.473 37 G N -2.211 106.433 108.800 -0.259 0.000 2.175 37 G HA2 -0.435 nan 3.960 nan 0.000 0.244 37 G HA3 -0.435 nan 3.960 nan 0.000 0.244 37 G C -1.433 173.386 174.900 -0.135 0.000 0.982 37 G CA 0.130 44.905 45.100 -0.542 0.000 0.641 37 G HN -0.469 7.632 8.290 -0.201 0.068 0.527 38 A N 0.056 122.932 122.820 0.095 0.000 2.327 38 A HA 0.635 nan 4.320 nan 0.000 0.283 38 A C -1.717 175.992 177.584 0.209 0.000 1.127 38 A CA -0.958 51.150 52.037 0.119 0.000 0.810 38 A CB 1.248 20.289 19.000 0.069 0.000 1.066 38 A HN -0.666 7.558 8.150 0.123 0.000 0.492 39 L N 1.899 123.211 121.223 0.148 0.000 2.341 39 L HA 0.738 nan 4.340 nan 0.000 0.278 39 L C -0.819 176.059 176.870 0.013 0.000 1.005 39 L CA -1.180 53.699 54.840 0.065 0.000 0.818 39 L CB 1.940 44.024 42.059 0.040 0.000 1.259 39 L HN 0.322 8.540 8.230 0.125 0.087 0.418 40 T N -0.940 113.600 114.554 -0.024 0.000 2.916 40 T HA 0.768 nan 4.350 nan 0.000 0.305 40 T C -1.254 173.412 174.700 -0.056 0.000 1.119 40 T CA -1.876 60.204 62.100 -0.033 0.000 1.008 40 T CB 3.557 72.417 68.868 -0.014 0.000 1.129 40 T HN 0.406 8.627 8.240 -0.031 0.000 0.480 41 G N 1.165 109.929 108.800 -0.059 0.000 2.512 41 G HA2 0.452 nan 3.960 nan 0.000 0.181 41 G HA3 0.452 nan 3.960 nan 0.000 0.181 41 G C -2.634 172.247 174.900 -0.031 0.000 1.173 41 G CA 1.207 46.279 45.100 -0.047 0.000 0.988 41 G HN -0.107 8.149 8.290 -0.057 0.000 0.485 42 T N -2.376 112.174 114.554 -0.007 0.000 2.916 42 T HA 0.749 nan 4.350 nan 0.000 0.305 42 T C -2.686 172.073 174.700 0.099 0.000 1.119 42 T CA -1.590 60.536 62.100 0.043 0.000 1.008 42 T CB 3.498 72.383 68.868 0.027 0.000 1.129 42 T HN 0.014 8.252 8.240 -0.005 0.000 0.480 43 Y N 2.256 122.581 120.300 0.040 0.000 2.335 43 Y HA 0.486 nan 4.550 nan 0.000 0.338 43 Y C -2.426 173.621 175.900 0.244 0.000 0.977 43 Y CA -1.945 56.223 58.100 0.113 0.000 1.114 43 Y CB 2.932 41.435 38.460 0.070 0.000 1.182 43 Y HN 0.779 9.232 8.280 0.289 0.000 0.463 44 E N 5.143 125.369 120.200 0.043 0.000 2.191 44 E HA 0.480 nan 4.350 nan 0.000 0.263 44 E C 0.504 177.204 176.600 0.167 0.000 0.881 44 E CA -2.114 54.403 56.400 0.194 0.000 0.757 44 E CB 1.827 31.573 29.700 0.077 0.000 1.147 44 E HN 0.763 8.946 8.360 -0.294 0.000 0.414 45 S N 5.896 121.833 115.700 0.394 0.000 2.353 45 S HA -0.336 nan 4.470 nan 0.000 0.222 45 S C -0.655 174.046 174.600 0.169 0.000 1.035 45 S CA 3.915 62.304 58.200 0.315 0.000 1.025 45 S CB 0.422 63.797 63.200 0.291 0.000 0.902 45 S HN 0.174 8.831 8.310 0.578 0.000 0.440 46 A N -4.427 118.471 122.820 0.130 0.000 2.428 46 A HA -0.050 nan 4.320 nan 0.000 0.304 46 A C -0.634 176.984 177.584 0.058 0.000 1.085 46 A CA -0.609 51.478 52.037 0.083 0.000 0.605 46 A CB 0.532 19.574 19.000 0.070 0.000 1.393 46 A HN -0.958 7.277 8.150 0.142 0.000 0.541 47 V N -3.511 116.427 119.914 0.041 0.000 0.540 47 V HA -0.390 nan 4.120 nan 0.000 0.092 47 V C 0.343 176.447 176.094 0.017 0.000 2.123 47 V CA 2.360 64.675 62.300 0.025 0.000 3.520 47 V CB -0.828 31.007 31.823 0.020 0.000 0.812 47 V HN 0.674 8.889 8.190 0.041 0.000 0.847 48 G N 1.883 110.690 108.800 0.012 0.000 2.618 48 G HA2 -0.251 nan 3.960 nan 0.000 0.180 48 G HA3 -0.251 nan 3.960 nan 0.000 0.180 48 G C -1.323 173.568 174.900 -0.014 0.000 1.092 48 G CA -0.431 44.672 45.100 0.004 0.000 0.856 48 G HN 0.251 8.508 8.290 0.012 0.041 0.496 49 N N -1.316 117.362 118.700 -0.037 0.000 2.367 49 N HA 0.231 nan 4.740 nan 0.000 0.278 49 N C -0.029 175.390 175.510 -0.153 0.000 1.117 49 N CA -0.989 52.016 53.050 -0.075 0.000 0.867 49 N CB 1.393 39.838 38.487 -0.070 0.000 1.649 49 N HN -0.768 7.592 8.380 -0.033 0.000 0.479 50 A N 2.527 125.225 122.820 -0.203 0.000 1.986 50 A HA -0.344 nan 4.320 nan 0.000 0.220 50 A C 1.434 178.673 177.584 -0.575 0.000 1.171 50 A CA 2.949 54.808 52.037 -0.297 0.000 0.640 50 A CB -0.468 18.406 19.000 -0.210 0.000 0.811 50 A HN 0.666 8.733 8.150 -0.138 0.000 0.451 51 E N -3.021 116.672 120.200 -0.845 0.000 2.333 51 E HA -0.265 nan 4.350 nan 0.000 0.198 51 E C 1.001 177.378 176.600 -0.372 0.000 1.007 51 E CA 2.155 58.003 56.400 -0.920 0.000 0.845 51 E CB -0.651 28.653 29.700 -0.660 0.000 0.766 51 E HN 0.455 8.362 8.360 -0.711 0.027 0.507 52 S N -3.912 111.677 115.700 -0.185 0.000 2.568 52 S HA 0.108 nan 4.470 nan 0.000 0.232 52 S C -0.180 174.477 174.600 0.095 0.000 0.975 52 S CA -0.649 57.598 58.200 0.078 0.000 0.949 52 S CB 0.911 64.195 63.200 0.141 0.000 0.829 52 S HN -0.337 7.838 8.310 -0.186 0.024 0.479 53 R N 2.747 123.132 120.500 -0.192 0.000 2.265 53 R HA 0.311 nan 4.340 nan 0.000 0.319 53 R C -0.800 175.291 176.300 -0.349 0.000 1.006 53 R CA -0.006 56.034 56.100 -0.100 0.000 0.880 53 R CB 1.270 31.516 30.300 -0.089 0.000 1.077 53 R HN -0.616 7.308 8.270 -0.301 0.166 0.454 54 Y N 2.965 123.340 120.300 0.125 0.000 2.446 54 Y HA 0.096 nan 4.550 nan 0.000 0.345 54 Y C -0.840 175.067 175.900 0.012 0.000 0.984 54 Y CA -1.311 56.828 58.100 0.065 0.000 1.058 54 Y CB 2.975 41.456 38.460 0.035 0.000 1.220 54 Y HN 0.643 9.177 8.280 0.423 0.000 0.455 55 V N 3.010 122.985 119.914 0.102 0.000 2.599 55 V HA 0.011 nan 4.120 nan 0.000 0.300 55 V C -0.727 175.370 176.094 0.005 0.000 1.034 55 V CA 1.699 64.022 62.300 0.037 0.000 1.115 55 V CB -1.438 30.395 31.823 0.017 0.000 0.934 55 V HN 0.748 8.997 8.190 0.098 0.000 0.485 56 L N 4.208 125.418 121.223 -0.022 0.000 2.322 56 L HA 0.965 nan 4.340 nan 0.000 0.269 56 L C -1.435 175.416 176.870 -0.030 0.000 1.012 56 L CA -1.788 53.025 54.840 -0.046 0.000 0.815 56 L CB 2.820 44.780 42.059 -0.165 0.000 1.295 56 L HN 0.275 8.382 8.230 -0.022 0.110 0.438 57 T N 1.903 116.469 114.554 0.019 0.000 2.993 57 T HA 0.644 nan 4.350 nan 0.000 0.312 57 T C -1.679 173.082 174.700 0.100 0.000 1.115 57 T CA -0.375 61.746 62.100 0.035 0.000 1.027 57 T CB 2.955 71.836 68.868 0.022 0.000 1.116 57 T HN -0.107 8.168 8.240 0.059 0.000 0.464 58 G N 4.123 112.987 108.800 0.106 0.000 2.634 58 G HA2 0.757 nan 3.960 nan 0.000 0.309 58 G HA3 0.757 nan 3.960 nan 0.000 0.309 58 G C -2.842 172.136 174.900 0.130 0.000 1.299 58 G CA 0.544 45.736 45.100 0.153 0.000 0.798 58 G HN 0.326 8.660 8.290 0.074 0.000 0.490 59 R N -2.613 117.977 120.500 0.151 0.000 2.740 59 R HA 0.972 nan 4.340 nan 0.000 0.273 59 R C -1.937 174.485 176.300 0.204 0.000 0.998 59 R CA -2.201 53.974 56.100 0.125 0.000 0.900 59 R CB 4.804 35.127 30.300 0.039 0.000 1.223 59 R HN 0.345 8.718 8.270 0.173 0.000 0.466 60 Y N -1.769 118.551 120.300 0.033 0.000 2.570 60 Y HA 0.688 nan 4.550 nan 0.000 0.345 60 Y C -1.540 174.377 175.900 0.029 0.000 1.014 60 Y CA -2.933 55.189 58.100 0.036 0.000 1.063 60 Y CB 2.336 40.807 38.460 0.018 0.000 1.272 60 Y HN 0.437 8.675 8.280 -0.069 0.000 0.477 61 D N 1.976 122.368 120.400 -0.013 0.000 2.473 61 D HA 0.158 nan 4.640 nan 0.000 0.226 61 D C -0.849 175.462 176.300 0.019 0.000 1.089 61 D CA -1.434 52.525 54.000 -0.069 0.000 0.883 61 D CB 0.148 40.950 40.800 0.003 0.000 1.029 61 D HN 0.194 8.652 8.370 0.148 0.000 0.517 62 S N 3.540 119.195 115.700 -0.074 0.000 2.515 62 S HA -0.091 nan 4.470 nan 0.000 0.285 62 S C -1.022 173.606 174.600 0.048 0.000 1.265 62 S CA 0.644 58.876 58.200 0.053 0.000 1.079 62 S CB 0.292 63.493 63.200 0.001 0.000 0.877 62 S HN 0.235 8.383 8.310 -0.270 0.000 0.493 63 A N 7.720 130.589 122.820 0.081 0.000 2.381 63 A HA 0.336 nan 4.320 nan 0.000 0.299 63 A C -2.578 175.042 177.584 0.060 0.000 1.049 63 A CA -2.245 49.827 52.037 0.059 0.000 0.715 63 A CB 0.810 19.848 19.000 0.062 0.000 1.222 63 A HN 0.157 8.376 8.150 0.115 0.000 0.428 64 P HA -0.077 nan 4.420 nan 0.000 0.258 64 P C -1.451 175.874 177.300 0.041 0.000 1.214 64 P CA 0.235 63.359 63.100 0.041 0.000 0.872 64 P CB -0.427 31.291 31.700 0.031 0.000 0.890 65 A N 4.483 127.331 122.820 0.048 0.000 2.330 65 A HA 0.339 nan 4.320 nan 0.000 0.313 65 A C 0.182 177.789 177.584 0.039 0.000 1.124 65 A CA -0.131 51.934 52.037 0.046 0.000 0.774 65 A CB 2.215 21.249 19.000 0.057 0.000 1.198 65 A HN 0.085 8.266 8.150 0.051 0.000 0.465 66 T N -1.779 112.794 114.554 0.032 0.000 3.054 66 T HA 0.229 nan 4.350 nan 0.000 0.255 66 T C -0.028 174.687 174.700 0.025 0.000 1.035 66 T CA 0.318 62.435 62.100 0.027 0.000 0.941 66 T CB -0.254 68.628 68.868 0.023 0.000 1.026 66 T HN 0.411 8.669 8.240 0.031 0.000 0.533 67 D N -0.599 119.817 120.400 0.027 0.000 2.602 67 D HA 0.026 nan 4.640 nan 0.000 0.265 67 D C 0.473 176.787 176.300 0.023 0.000 1.454 67 D CA 0.183 54.197 54.000 0.023 0.000 0.795 67 D CB -0.354 40.458 40.800 0.021 0.000 1.140 67 D HN -0.086 8.247 8.370 0.031 0.055 0.486 68 G N -0.006 108.810 108.800 0.027 0.000 2.179 68 G HA2 -0.393 nan 3.960 nan 0.000 0.257 68 G HA3 -0.393 nan 3.960 nan 0.000 0.257 68 G C -0.229 174.686 174.900 0.025 0.000 1.010 68 G CA 0.212 45.326 45.100 0.025 0.000 0.736 68 G HN 0.049 8.356 8.290 0.030 0.000 0.513 69 S N 0.693 116.413 115.700 0.034 0.000 2.573 69 S HA -0.078 nan 4.470 nan 0.000 0.277 69 S C 0.672 175.302 174.600 0.051 0.000 1.346 69 S CA 0.484 58.708 58.200 0.040 0.000 1.034 69 S CB 0.492 63.719 63.200 0.046 0.000 0.879 69 S HN -0.521 7.767 8.310 0.035 0.043 0.528 70 G N 1.101 109.931 108.800 0.050 0.000 2.569 70 G HA2 0.040 nan 3.960 nan 0.000 0.249 70 G HA3 0.040 nan 3.960 nan 0.000 0.249 70 G C -0.961 174.013 174.900 0.123 0.000 1.216 70 G CA -0.420 44.721 45.100 0.068 0.000 0.845 70 G HN 0.058 8.434 8.290 0.043 -0.060 0.568 71 T N 4.610 119.285 114.554 0.201 0.000 2.729 71 T HA 0.083 nan 4.350 nan 0.000 0.296 71 T C -0.590 174.233 174.700 0.205 0.000 0.928 71 T CA 0.486 62.724 62.100 0.229 0.000 1.045 71 T CB 0.569 69.629 68.868 0.320 0.000 0.902 71 T HN 0.020 8.405 8.240 0.241 0.000 0.500 72 A N 7.602 130.518 122.820 0.159 0.000 2.440 72 A HA 0.756 nan 4.320 nan 0.000 0.251 72 A C -1.853 175.834 177.584 0.172 0.000 1.089 72 A CA -0.187 51.933 52.037 0.139 0.000 0.779 72 A CB 0.546 19.602 19.000 0.094 0.000 1.022 72 A HN 0.635 8.868 8.150 0.138 0.000 0.492 73 L N -3.114 118.214 121.223 0.175 0.000 2.630 73 L HA 1.110 nan 4.340 nan 0.000 0.258 73 L C -1.704 175.267 176.870 0.168 0.000 1.072 73 L CA -1.832 53.135 54.840 0.211 0.000 0.885 73 L CB 3.511 45.729 42.059 0.265 0.000 1.502 73 L HN 0.727 9.051 8.230 0.157 0.000 0.406 74 G N -3.519 105.398 108.800 0.195 0.000 2.702 74 G HA2 0.685 nan 3.960 nan 0.000 0.296 74 G HA3 0.685 nan 3.960 nan 0.000 0.296 74 G C -3.360 171.670 174.900 0.217 0.000 1.463 74 G CA 0.865 46.020 45.100 0.091 0.000 0.890 74 G HN -0.179 8.259 8.290 0.247 0.000 0.534 75 W N -0.971 120.339 121.300 0.017 0.000 3.075 75 W HA 0.832 nan 4.660 nan 0.000 0.334 75 W C -2.560 173.992 176.519 0.055 0.000 1.243 75 W CA -2.273 55.047 57.345 -0.042 0.000 1.170 75 W CB 1.685 31.015 29.460 -0.216 0.000 1.452 75 W HN 0.218 8.180 8.180 -0.364 0.000 0.572 76 T N 0.844 115.511 114.554 0.188 0.000 2.876 76 T HA 0.701 nan 4.350 nan 0.000 0.289 76 T C -1.876 172.863 174.700 0.064 0.000 1.014 76 T CA -0.388 61.759 62.100 0.078 0.000 0.986 76 T CB 2.238 71.106 68.868 0.001 0.000 1.021 76 T HN 0.472 8.852 8.240 0.233 0.000 0.458 77 V N 3.877 123.733 119.914 -0.096 0.000 2.531 77 V HA 0.649 nan 4.120 nan 0.000 0.301 77 V C -1.901 173.799 176.094 -0.657 0.000 1.034 77 V CA -1.177 60.868 62.300 -0.424 0.000 0.865 77 V CB 3.021 34.343 31.823 -0.835 0.000 0.995 77 V HN 0.736 8.867 8.190 -0.099 0.000 0.424 78 A N 5.407 127.962 122.820 -0.443 0.000 2.301 78 A HA 0.501 nan 4.320 nan 0.000 0.298 78 A C -0.106 177.285 177.584 -0.322 0.000 1.185 78 A CA -1.790 50.043 52.037 -0.340 0.000 0.830 78 A CB 1.165 20.091 19.000 -0.124 0.000 1.112 78 A HN 0.535 8.518 8.150 -0.277 0.000 0.508 79 W N 5.307 126.549 121.300 -0.097 0.000 1.496 79 W HA -0.084 nan 4.660 nan 0.000 0.422 79 W C -1.520 175.059 176.519 0.100 0.000 0.638 79 W CA -1.309 55.912 57.345 -0.205 0.000 2.105 79 W CB -0.533 28.745 29.460 -0.303 0.000 1.639 79 W HN 0.642 8.802 8.180 -0.034 0.000 0.304 80 K N 1.176 121.825 120.400 0.416 0.000 2.541 80 K HA 0.453 nan 4.320 nan 0.000 0.250 80 K C -2.013 174.751 176.600 0.274 0.000 0.950 80 K CA -0.808 55.652 56.287 0.288 0.000 0.805 80 K CB 2.366 34.930 32.500 0.105 0.000 1.166 80 K HN -0.508 7.933 8.250 0.420 0.061 0.430 81 N N 4.588 123.394 118.700 0.176 0.000 3.513 81 N HA 0.243 nan 4.740 nan 0.000 0.351 81 N C 0.796 176.366 175.510 0.099 0.000 1.624 81 N CA -1.166 51.897 53.050 0.023 0.000 0.712 81 N CB 0.851 39.178 38.487 -0.268 0.000 2.106 81 N HN 0.747 9.266 8.380 0.232 0.000 0.649 82 N N -0.637 118.164 118.700 0.169 0.000 2.461 82 N HA 0.065 nan 4.740 nan 0.000 0.188 82 N C -0.163 175.420 175.510 0.122 0.000 1.134 82 N CA 1.908 55.043 53.050 0.141 0.000 0.878 82 N CB -0.218 38.322 38.487 0.087 0.000 0.972 82 N HN 0.298 8.782 8.380 0.174 0.000 0.456 83 Y N -3.463 116.831 120.300 -0.010 0.000 2.527 83 Y HA 0.116 nan 4.550 nan 0.000 0.247 83 Y C -0.859 175.071 175.900 0.050 0.000 1.138 83 Y CA 0.035 58.144 58.100 0.014 0.000 1.228 83 Y CB 1.590 40.052 38.460 0.003 0.000 1.252 83 Y HN -0.227 8.589 8.280 0.413 -0.288 0.531 84 R N -1.227 119.410 120.500 0.228 0.000 2.579 84 R HA 0.170 nan 4.340 nan 0.000 0.260 84 R C -3.023 173.393 176.300 0.193 0.000 1.103 84 R CA 0.014 56.244 56.100 0.217 0.000 0.942 84 R CB 2.920 33.394 30.300 0.290 0.000 1.251 84 R HN -0.706 7.718 8.270 0.203 -0.032 0.450 85 N N 4.548 123.321 118.700 0.122 0.000 2.609 85 N HA 0.338 nan 4.740 nan 0.000 0.268 85 N C -0.789 174.672 175.510 -0.081 0.000 1.106 85 N CA -0.466 52.580 53.050 -0.007 0.000 0.823 85 N CB 1.002 39.427 38.487 -0.103 0.000 1.263 85 N HN 0.231 8.690 8.380 0.131 0.000 0.533 86 A N 4.214 127.044 122.820 0.016 0.000 2.302 86 A HA 0.138 nan 4.320 nan 0.000 0.219 86 A C -0.110 177.531 177.584 0.095 0.000 1.243 86 A CA -0.350 51.739 52.037 0.087 0.000 0.856 86 A CB 0.144 19.171 19.000 0.045 0.000 0.893 86 A HN 0.894 9.109 8.150 0.107 0.000 0.491 87 H N -2.214 116.909 119.070 0.088 0.000 2.692 87 H HA -0.454 nan 4.556 nan 0.000 0.316 87 H C -1.841 173.520 175.328 0.054 0.000 1.176 87 H CA 1.026 57.109 56.048 0.058 0.000 1.142 87 H CB -2.812 26.969 29.762 0.032 0.000 1.475 87 H HN -0.296 7.911 8.280 -0.417 -0.177 0.423 88 S N -5.359 110.414 115.700 0.122 0.000 2.595 88 S HA 0.748 nan 4.470 nan 0.000 0.270 88 S C -2.755 171.958 174.600 0.189 0.000 1.145 88 S CA -0.302 57.986 58.200 0.146 0.000 0.825 88 S CB 4.093 67.373 63.200 0.132 0.000 1.107 88 S HN -0.325 8.040 8.310 0.093 0.000 0.461 89 A N -1.814 121.076 122.820 0.117 0.000 2.549 89 A HA 0.742 nan 4.320 nan 0.000 0.297 89 A C -2.518 175.039 177.584 -0.044 0.000 1.061 89 A CA -0.390 51.616 52.037 -0.052 0.000 0.690 89 A CB 3.593 22.544 19.000 -0.081 0.000 1.287 89 A HN 0.397 8.602 8.150 0.091 0.000 0.402 90 T N 2.715 117.156 114.554 -0.189 0.000 2.841 90 T HA 0.775 nan 4.350 nan 0.000 0.283 90 T C -1.152 173.323 174.700 -0.375 0.000 1.000 90 T CA -0.911 60.979 62.100 -0.349 0.000 0.977 90 T CB 2.155 70.627 68.868 -0.661 0.000 0.979 90 T HN 0.509 8.522 8.240 -0.379 0.000 0.446 91 T N 1.316 115.670 114.554 -0.333 0.000 2.823 91 T HA 0.781 nan 4.350 nan 0.000 0.279 91 T C -1.190 173.330 174.700 -0.300 0.000 0.998 91 T CA -2.786 59.183 62.100 -0.219 0.000 0.994 91 T CB 1.717 70.513 68.868 -0.121 0.000 0.960 91 T HN 0.614 8.684 8.240 -0.284 0.000 0.448 92 W N 3.283 124.234 121.300 -0.582 0.000 2.573 92 W HA 0.612 nan 4.660 nan 0.000 0.326 92 W C -1.532 174.664 176.519 -0.539 0.000 1.049 92 W CA -1.815 55.166 57.345 -0.606 0.000 1.220 92 W CB 3.158 31.879 29.460 -1.232 0.000 1.373 92 W HN 0.767 8.824 8.180 -0.205 0.000 0.507 93 S N 1.392 117.059 115.700 -0.055 0.000 2.561 93 S HA 0.739 nan 4.470 nan 0.000 0.303 93 S C -1.434 173.191 174.600 0.042 0.000 1.110 93 S CA -1.816 56.370 58.200 -0.023 0.000 1.034 93 S CB 1.185 64.375 63.200 -0.016 0.000 1.010 93 S HN 0.530 8.851 8.310 0.017 0.000 0.482 94 G N 4.571 113.416 108.800 0.075 0.000 2.474 94 G HA2 0.555 nan 3.960 nan 0.000 0.234 94 G HA3 0.555 nan 3.960 nan 0.000 0.234 94 G C -3.490 171.489 174.900 0.132 0.000 1.204 94 G CA 0.909 46.078 45.100 0.114 0.000 0.939 94 G HN 0.439 8.773 8.290 0.074 0.000 0.491 95 Q N -2.755 117.132 119.800 0.145 0.000 2.340 95 Q HA 0.693 nan 4.340 nan 0.000 0.276 95 Q C -2.309 173.785 176.000 0.156 0.000 1.048 95 Q CA -2.105 53.789 55.803 0.152 0.000 0.832 95 Q CB 4.385 33.191 28.738 0.113 0.000 1.373 95 Q HN -0.004 8.356 8.270 0.150 0.000 0.409 96 Y N 3.211 123.534 120.300 0.039 0.000 2.335 96 Y HA 0.278 nan 4.550 nan 0.000 0.331 96 Y C -2.463 173.467 175.900 0.050 0.000 1.094 96 Y CA -0.059 58.041 58.100 0.001 0.000 1.253 96 Y CB 1.043 39.484 38.460 -0.032 0.000 1.203 96 Y HN 0.198 8.658 8.280 0.300 0.000 0.508 97 V N 9.153 128.704 119.914 -0.605 0.000 2.444 97 V HA 0.351 nan 4.120 nan 0.000 0.294 97 V C -0.938 174.693 176.094 -0.770 0.000 1.022 97 V CA -1.025 60.986 62.300 -0.482 0.000 0.850 97 V CB 2.399 34.115 31.823 -0.179 0.000 0.992 97 V HN 0.322 8.196 8.190 -0.527 0.000 0.426 98 G N 3.054 111.458 108.800 -0.660 0.000 2.535 98 G HA2 0.441 nan 3.960 nan 0.000 0.282 98 G HA3 0.441 nan 3.960 nan 0.000 0.282 98 G C -0.932 173.919 174.900 -0.082 0.000 1.350 98 G CA -1.008 43.913 45.100 -0.298 0.000 1.039 98 G HN 0.311 8.345 8.290 -0.427 0.000 0.509 99 G N -1.737 107.075 108.800 0.019 0.000 2.428 99 G HA2 -0.246 nan 3.960 nan 0.000 0.202 99 G HA3 -0.246 nan 3.960 nan 0.000 0.202 99 G C 0.390 175.307 174.900 0.028 0.000 1.247 99 G CA -0.765 44.348 45.100 0.022 0.000 1.020 99 G HN -0.109 8.226 8.290 0.074 0.000 0.529 100 A N 2.588 125.420 122.820 0.020 0.000 1.859 100 A HA -0.197 nan 4.320 nan 0.000 0.217 100 A C 0.602 178.201 177.584 0.025 0.000 1.198 100 A CA 2.216 54.264 52.037 0.019 0.000 0.629 100 A CB -0.077 18.932 19.000 0.015 0.000 0.830 100 A HN 0.311 8.470 8.150 0.016 0.000 0.446 101 E N -1.178 119.041 120.200 0.031 0.000 2.731 101 E HA 0.167 nan 4.350 nan 0.000 0.220 101 E C -1.711 174.931 176.600 0.069 0.000 1.087 101 E CA -2.243 54.188 56.400 0.051 0.000 1.020 101 E CB -1.028 28.699 29.700 0.046 0.000 1.339 101 E HN 0.184 8.559 8.360 0.024 0.000 0.444 102 A N 2.778 125.654 122.820 0.093 0.000 2.511 102 A HA 0.069 nan 4.320 nan 0.000 0.242 102 A C -1.240 176.516 177.584 0.287 0.000 1.069 102 A CA 0.592 52.708 52.037 0.132 0.000 0.763 102 A CB 0.489 19.645 19.000 0.259 0.000 1.001 102 A HN 0.288 8.489 8.150 0.086 0.000 0.498 103 R N -1.076 119.543 120.500 0.198 0.000 2.799 103 R HA 0.805 nan 4.340 nan 0.000 0.270 103 R C -2.196 174.150 176.300 0.078 0.000 1.010 103 R CA -2.030 54.232 56.100 0.271 0.000 0.916 103 R CB 3.518 33.939 30.300 0.201 0.000 1.228 103 R HN -0.097 8.177 8.270 0.008 0.000 0.469 104 I N 0.603 121.219 120.570 0.077 0.000 2.382 104 I HA 0.350 nan 4.170 nan 0.000 0.286 104 I C -1.893 174.396 176.117 0.285 0.000 1.002 104 I CA -1.204 60.145 61.300 0.082 0.000 1.135 104 I CB 1.467 39.394 38.000 -0.122 0.000 1.288 104 I HN 0.167 8.507 8.210 0.217 0.000 0.448 105 N N 9.115 127.950 118.700 0.226 0.000 2.421 105 N HA 0.598 nan 4.740 nan 0.000 0.285 105 N C -1.598 174.069 175.510 0.261 0.000 1.027 105 N CA -0.216 52.977 53.050 0.238 0.000 0.918 105 N CB 1.953 40.529 38.487 0.149 0.000 1.152 105 N HN 0.171 8.650 8.380 0.165 0.000 0.485 106 T N -1.185 113.565 114.554 0.326 0.000 2.883 106 T HA 0.663 nan 4.350 nan 0.000 0.296 106 T C -1.296 173.566 174.700 0.270 0.000 1.117 106 T CA -2.003 60.290 62.100 0.321 0.000 1.006 106 T CB 3.199 72.364 68.868 0.496 0.000 1.191 106 T HN 0.074 8.519 8.240 0.341 0.000 0.508 107 Q N 0.564 120.462 119.800 0.162 0.000 2.387 107 Q HA 0.845 nan 4.340 nan 0.000 0.273 107 Q C -1.540 174.457 176.000 -0.005 0.000 1.089 107 Q CA -1.317 54.497 55.803 0.019 0.000 0.824 107 Q CB 4.543 33.255 28.738 -0.044 0.000 1.367 107 Q HN 0.330 8.678 8.270 0.129 0.000 0.443 108 W N -2.400 118.812 121.300 -0.147 0.000 3.031 108 W HA 0.899 nan 4.660 nan 0.000 0.337 108 W C -2.662 173.670 176.519 -0.312 0.000 1.187 108 W CA -2.238 54.869 57.345 -0.395 0.000 1.166 108 W CB 3.289 32.234 29.460 -0.859 0.000 1.437 108 W HN 0.834 8.638 8.180 -0.627 0.000 0.551 109 L N -0.139 121.105 121.223 0.034 0.000 2.409 109 L HA 0.658 nan 4.340 nan 0.000 0.272 109 L C -2.249 174.660 176.870 0.064 0.000 0.980 109 L CA -1.029 53.835 54.840 0.041 0.000 0.826 109 L CB 2.718 44.749 42.059 -0.047 0.000 1.268 109 L HN 0.550 8.731 8.230 -0.081 0.000 0.407 110 L N 5.439 126.757 121.223 0.158 0.000 2.298 110 L HA 0.691 nan 4.340 nan 0.000 0.284 110 L C -1.969 174.911 176.870 0.017 0.000 1.013 110 L CA -1.405 53.453 54.840 0.031 0.000 0.824 110 L CB 2.377 44.429 42.059 -0.011 0.000 1.221 110 L HN 0.519 8.898 8.230 0.249 0.000 0.418 111 T N 10.731 125.284 114.554 -0.002 0.000 2.794 111 T HA 0.517 nan 4.350 nan 0.000 0.280 111 T C -0.930 173.774 174.700 0.006 0.000 0.987 111 T CA -0.792 61.303 62.100 -0.008 0.000 0.993 111 T CB 1.619 70.478 68.868 -0.014 0.000 0.939 111 T HN 0.810 9.046 8.240 -0.006 0.000 0.449 112 S N 5.511 121.206 115.700 -0.007 0.000 2.565 112 S HA 0.465 nan 4.470 nan 0.000 0.290 112 S C 0.089 174.696 174.600 0.010 0.000 1.150 112 S CA -0.333 57.873 58.200 0.011 0.000 1.058 112 S CB 2.005 65.198 63.200 -0.012 0.000 1.032 112 S HN 0.312 8.605 8.310 -0.029 0.000 0.510 113 G N 3.717 112.543 108.800 0.043 0.000 2.343 113 G HA2 -0.091 nan 3.960 nan 0.000 0.254 113 G HA3 -0.091 nan 3.960 nan 0.000 0.254 113 G C -0.478 174.425 174.900 0.004 0.000 1.277 113 G CA 0.323 45.443 45.100 0.034 0.000 0.909 113 G HN 0.032 8.370 8.290 0.080 0.000 0.502 114 T N -1.134 113.412 114.554 -0.012 0.000 2.907 114 T HA 0.263 nan 4.350 nan 0.000 0.290 114 T C -0.101 174.590 174.700 -0.016 0.000 1.066 114 T CA -2.150 59.932 62.100 -0.030 0.000 1.012 114 T CB 1.850 70.681 68.868 -0.060 0.000 1.184 114 T HN -0.309 7.927 8.240 -0.007 0.000 0.522 115 T N -1.914 112.630 114.554 -0.016 0.000 2.813 115 T HA 0.122 nan 4.350 nan 0.000 0.297 115 T C 1.408 176.116 174.700 0.013 0.000 1.036 115 T CA -0.894 61.206 62.100 0.000 0.000 1.044 115 T CB 1.171 70.040 68.868 0.002 0.000 0.993 115 T HN -0.063 8.162 8.240 -0.025 0.000 0.535 116 E N 0.971 121.186 120.200 0.025 0.000 2.274 116 E HA -0.159 nan 4.350 nan 0.000 0.194 116 E C 2.206 178.847 176.600 0.069 0.000 0.996 116 E CA 2.330 58.754 56.400 0.040 0.000 0.840 116 E CB -0.479 29.242 29.700 0.036 0.000 0.772 116 E HN 0.572 8.945 8.360 0.021 0.000 0.491 117 A N -0.519 122.344 122.820 0.072 0.000 2.067 117 A HA -0.112 nan 4.320 nan 0.000 0.219 117 A C 0.582 178.275 177.584 0.181 0.000 1.158 117 A CA 2.354 54.463 52.037 0.120 0.000 0.661 117 A CB -0.361 18.696 19.000 0.094 0.000 0.801 117 A HN 0.184 8.347 8.150 0.051 0.017 0.452 118 N N -4.048 114.694 118.700 0.071 0.000 2.205 118 N HA 0.126 nan 4.740 nan 0.000 0.201 118 N C 0.905 176.311 175.510 -0.173 0.000 1.128 118 N CA -0.295 52.718 53.050 -0.062 0.000 0.867 118 N CB 0.580 39.009 38.487 -0.096 0.000 0.996 118 N HN -0.453 7.808 8.380 0.039 0.143 0.503 119 A N 1.829 124.636 122.820 -0.021 0.000 1.948 119 A HA -0.246 nan 4.320 nan 0.000 0.220 119 A C 1.401 178.960 177.584 -0.042 0.000 1.177 119 A CA 3.600 55.626 52.037 -0.019 0.000 0.636 119 A CB -0.932 18.098 19.000 0.049 0.000 0.815 119 A HN -0.448 7.558 8.150 0.054 0.176 0.449 120 W N -4.643 116.655 121.300 -0.004 0.000 2.421 120 W HA -0.183 nan 4.660 nan 0.000 0.270 120 W C 0.290 176.806 176.519 -0.006 0.000 1.233 120 W CA 1.029 58.370 57.345 -0.006 0.000 1.226 120 W CB -0.641 28.815 29.460 -0.006 0.000 1.121 120 W HN -0.172 8.159 8.180 0.269 0.011 0.579 121 K N -1.004 118.786 120.400 -1.017 0.000 2.832 121 K HA 0.257 nan 4.320 nan 0.000 0.211 121 K C 0.661 177.006 176.600 -0.425 0.000 1.112 121 K CA -0.586 55.181 56.287 -0.866 0.000 1.108 121 K CB -0.246 31.433 32.500 -1.369 0.000 0.899 121 K HN -0.531 6.927 8.250 -1.079 0.144 0.464 122 S N -0.496 115.047 115.700 -0.261 0.000 2.527 122 S HA -0.085 nan 4.470 nan 0.000 0.222 122 S C -1.037 173.505 174.600 -0.097 0.000 0.985 122 S CA 2.092 60.203 58.200 -0.149 0.000 0.921 122 S CB 0.906 64.050 63.200 -0.094 0.000 0.772 122 S HN -0.107 7.999 8.310 -0.231 0.066 0.529 123 T N 3.027 117.527 114.554 -0.090 0.000 2.890 123 T HA 0.374 nan 4.350 nan 0.000 0.295 123 T C -1.074 173.603 174.700 -0.039 0.000 0.993 123 T CA -0.221 61.852 62.100 -0.045 0.000 0.979 123 T CB 1.821 70.668 68.868 -0.034 0.000 0.967 123 T HN -0.622 7.496 8.240 -0.118 0.051 0.441 124 L N 7.753 128.980 121.223 0.006 0.000 2.379 124 L HA 0.429 nan 4.340 nan 0.000 0.269 124 L C -1.324 175.519 176.870 -0.046 0.000 1.084 124 L CA -0.691 54.164 54.840 0.025 0.000 0.802 124 L CB 1.933 44.089 42.059 0.163 0.000 1.175 124 L HN 0.408 8.657 8.230 0.032 0.000 0.448 125 V N 0.383 120.141 119.914 -0.260 0.000 2.823 125 V HA 0.667 nan 4.120 nan 0.000 0.312 125 V C -1.077 174.381 176.094 -1.060 0.000 1.072 125 V CA -2.268 59.696 62.300 -0.561 0.000 0.937 125 V CB 2.895 34.538 31.823 -0.300 0.000 1.013 125 V HN 0.204 8.275 8.190 -0.198 0.000 0.430 126 G N 4.454 112.206 108.800 -1.747 0.000 2.578 126 G HA2 0.437 nan 3.960 nan 0.000 0.302 126 G HA3 0.437 nan 3.960 nan 0.000 0.302 126 G C -3.689 170.490 174.900 -1.202 0.000 1.243 126 G CA 0.330 44.613 45.100 -1.361 0.000 0.843 126 G HN 0.041 7.240 8.290 -1.819 0.000 0.486 127 H N -4.451 114.272 119.070 -0.579 0.000 3.012 127 H HA 0.665 nan 4.556 nan 0.000 0.367 127 H C -1.860 173.624 175.328 0.259 0.000 1.211 127 H CA -1.926 54.041 56.048 -0.135 0.000 1.139 127 H CB 3.529 33.241 29.762 -0.084 0.000 1.838 127 H HN 0.017 7.733 8.280 -0.940 0.000 0.550 128 D N 0.108 120.770 120.400 0.437 0.000 2.732 128 D HA 0.345 nan 4.640 nan 0.000 0.229 128 D C -1.240 175.189 176.300 0.215 0.000 1.152 128 D CA -0.429 53.734 54.000 0.272 0.000 0.854 128 D CB 4.263 45.151 40.800 0.147 0.000 1.590 128 D HN -0.163 8.518 8.370 0.517 0.000 0.468 129 T N 2.856 117.459 114.554 0.082 0.000 2.797 129 T HA 0.621 nan 4.350 nan 0.000 0.279 129 T C -1.459 173.286 174.700 0.076 0.000 0.991 129 T CA -0.542 61.654 62.100 0.161 0.000 0.979 129 T CB 1.276 70.247 68.868 0.171 0.000 0.943 129 T HN -0.053 8.411 8.240 0.036 -0.202 0.444 130 F N 4.632 124.771 119.950 0.314 0.000 2.480 130 F HA 0.680 nan 4.527 nan 0.000 0.329 130 F C -0.745 175.345 175.800 0.484 0.000 1.091 130 F CA -1.595 56.636 58.000 0.385 0.000 0.972 130 F CB 2.956 42.188 39.000 0.386 0.000 1.150 130 F HN 0.546 9.199 8.300 0.588 0.000 0.467 131 T N -2.382 112.579 114.554 0.679 0.000 2.907 131 T HA 0.610 nan 4.350 nan 0.000 0.290 131 T C 0.061 174.954 174.700 0.322 0.000 1.066 131 T CA -1.880 60.541 62.100 0.534 0.000 1.012 131 T CB 3.158 72.204 68.868 0.297 0.000 1.184 131 T HN 0.705 9.314 8.240 0.615 0.000 0.522 132 K N 0.451 120.832 120.400 -0.033 0.000 2.459 132 K HA 0.108 nan 4.320 nan 0.000 0.193 132 K C -0.812 175.804 176.600 0.026 0.000 1.030 132 K CA 1.666 57.767 56.287 -0.310 0.000 1.026 132 K CB 0.474 32.694 32.500 -0.466 0.000 0.809 132 K HN 0.492 8.765 8.250 0.039 0.000 0.504 133 V N 0.000 119.975 119.914 0.101 0.000 2.409 133 V HA 0.000 nan 4.120 nan 0.000 0.244 133 V CA 0.000 62.301 62.300 0.001 0.000 1.235 133 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 133 V HN 0.000 8.197 8.190 0.157 0.087 0.556