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 1slf_1_B DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK VKP 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 0.000 177.573 177.584 -0.018 0.000 1.274 13 A CA 0.000 52.091 52.037 0.090 0.000 0.836 13 A CB 0.000 19.042 19.000 0.070 0.000 0.831 14 E N 2.904 123.112 120.200 0.013 0.000 2.077 14 E HA -0.346 nan 4.350 nan 0.000 0.193 14 E C 1.445 177.928 176.600 -0.196 0.000 0.989 14 E CA 2.710 59.025 56.400 -0.141 0.000 0.800 14 E CB -0.579 29.142 29.700 0.035 0.000 0.746 14 E HN 0.711 9.134 8.360 0.105 0.000 0.452 15 A N 0.979 123.738 122.820 -0.101 0.000 1.873 15 A HA -0.230 nan 4.320 nan 0.000 0.218 15 A C 2.082 179.593 177.584 -0.121 0.000 1.193 15 A CA 2.514 54.495 52.037 -0.094 0.000 0.629 15 A CB -1.225 17.748 19.000 -0.046 0.000 0.826 15 A HN 0.167 8.288 8.150 -0.049 0.000 0.447 16 G N -3.258 105.475 108.800 -0.111 0.000 2.469 16 G HA2 -0.229 nan 3.960 nan 0.000 0.220 16 G HA3 -0.229 nan 3.960 nan 0.000 0.220 16 G C 1.760 176.494 174.900 -0.276 0.000 1.136 16 G CA 1.732 46.772 45.100 -0.100 0.000 0.759 16 G HN 0.323 8.567 8.290 -0.076 0.000 0.562 17 I N 0.968 121.246 120.570 -0.487 0.000 2.406 17 I HA -0.252 nan 4.170 nan 0.000 0.249 17 I C -0.234 175.788 176.117 -0.160 0.000 1.122 17 I CA 2.106 63.128 61.300 -0.463 0.000 1.431 17 I CB 0.288 37.853 38.000 -0.724 0.000 1.087 17 I HN -0.690 7.123 8.210 -0.463 0.119 0.424 18 T N 2.173 116.599 114.554 -0.213 0.000 2.867 18 T HA -0.138 nan 4.350 nan 0.000 0.297 18 T C -0.755 173.864 174.700 -0.135 0.000 0.989 18 T CA 2.801 64.792 62.100 -0.181 0.000 1.159 18 T CB -0.543 68.224 68.868 -0.169 0.000 0.928 18 T HN -0.488 7.497 8.240 -0.234 0.115 0.538 19 G N 5.648 114.356 108.800 -0.154 0.000 2.352 19 G HA2 -0.068 nan 3.960 nan 0.000 0.283 19 G HA3 -0.068 nan 3.960 nan 0.000 0.283 19 G C -2.682 172.073 174.900 -0.242 0.000 1.308 19 G CA 0.588 45.551 45.100 -0.227 0.000 0.892 19 G HN -0.343 7.839 8.290 -0.181 0.000 0.504 20 T N 2.394 116.752 114.554 -0.326 0.000 2.824 20 T HA 0.845 nan 4.350 nan 0.000 0.280 20 T C -1.352 173.112 174.700 -0.393 0.000 0.995 20 T CA 0.262 62.228 62.100 -0.224 0.000 1.009 20 T CB 1.207 70.003 68.868 -0.120 0.000 0.955 20 T HN 0.135 8.022 8.240 -0.379 0.126 0.452 21 W N 3.674 124.847 121.300 -0.212 0.000 3.033 21 W HA 0.762 nan 4.660 nan 0.000 0.336 21 W C -1.796 174.759 176.519 0.060 0.000 1.173 21 W CA -1.242 55.998 57.345 -0.176 0.000 1.185 21 W CB 4.104 33.570 29.460 0.010 0.000 1.425 21 W HN 0.740 8.995 8.180 0.126 0.000 0.536 22 Y N -3.655 116.965 120.300 0.534 0.000 2.553 22 Y HA 0.668 nan 4.550 nan 0.000 0.347 22 Y C -2.378 173.703 175.900 0.302 0.000 1.019 22 Y CA -2.844 55.478 58.100 0.371 0.000 1.032 22 Y CB 1.884 40.450 38.460 0.177 0.000 1.284 22 Y HN 0.790 8.750 8.280 -0.532 0.000 0.466 23 N N 0.468 119.324 118.700 0.259 0.000 2.671 23 N HA 0.488 nan 4.740 nan 0.000 0.303 23 N C 1.735 177.284 175.510 0.065 0.000 1.277 23 N CA -2.246 50.725 53.050 -0.131 0.000 0.933 23 N CB 1.570 39.640 38.487 -0.696 0.000 1.190 23 N HN -0.096 8.463 8.380 0.299 0.000 0.600 24 Q N -1.188 118.618 119.800 0.011 0.000 2.364 24 Q HA -0.135 nan 4.340 nan 0.000 0.209 24 Q C 0.542 176.573 176.000 0.051 0.000 0.977 24 Q CA 2.403 58.241 55.803 0.058 0.000 0.885 24 Q CB -0.669 28.103 28.738 0.057 0.000 0.941 24 Q HN 0.192 8.423 8.270 -0.066 0.000 0.464 25 L N -3.364 117.889 121.223 0.050 0.000 2.607 25 L HA 0.171 nan 4.340 nan 0.000 0.228 25 L C 0.629 177.531 176.870 0.053 0.000 1.123 25 L CA -0.318 54.552 54.840 0.049 0.000 0.890 25 L CB 0.430 42.522 42.059 0.055 0.000 1.103 25 L HN -0.512 7.987 8.230 0.044 -0.243 0.468 26 G N -1.457 107.384 108.800 0.068 0.000 2.141 26 G HA2 -0.325 nan 3.960 nan 0.000 0.231 26 G HA3 -0.325 nan 3.960 nan 0.000 0.231 26 G C 0.057 175.012 174.900 0.092 0.000 0.984 26 G CA -0.010 45.127 45.100 0.062 0.000 0.660 26 G HN -0.161 8.078 8.290 0.082 0.101 0.525 27 S N 1.782 117.557 115.700 0.126 0.000 2.603 27 S HA 0.351 nan 4.470 nan 0.000 0.268 27 S C -0.707 173.957 174.600 0.106 0.000 1.317 27 S CA 0.491 58.755 58.200 0.107 0.000 1.012 27 S CB 0.972 64.295 63.200 0.205 0.000 0.926 27 S HN -0.570 8.077 8.310 0.133 -0.257 0.539 28 T N 4.113 118.634 114.554 -0.054 0.000 2.829 28 T HA 0.629 nan 4.350 nan 0.000 0.280 28 T C -2.222 172.382 174.700 -0.160 0.000 0.999 28 T CA -0.441 61.671 62.100 0.019 0.000 0.983 28 T CB 2.020 70.902 68.868 0.024 0.000 0.968 28 T HN 0.590 8.719 8.240 -0.186 0.000 0.446 29 F N 7.026 126.862 119.950 -0.189 0.000 2.499 29 F HA 0.825 nan 4.527 nan 0.000 0.333 29 F C -2.918 172.799 175.800 -0.139 0.000 1.138 29 F CA -2.876 54.945 58.000 -0.299 0.000 0.945 29 F CB 2.548 41.295 39.000 -0.421 0.000 1.181 29 F HN 0.625 9.060 8.300 0.224 0.000 0.435 30 I N 8.221 128.641 120.570 -0.251 0.000 2.336 30 I HA 0.688 nan 4.170 nan 0.000 0.292 30 I C -2.263 173.585 176.117 -0.448 0.000 0.991 30 I CA -1.896 59.227 61.300 -0.294 0.000 1.227 30 I CB 0.008 37.921 38.000 -0.144 0.000 1.366 30 I HN 0.662 8.801 8.210 -0.118 0.000 0.466 31 V N 7.938 127.534 119.914 -0.531 0.000 2.971 31 V HA 0.651 nan 4.120 nan 0.000 0.309 31 V C -2.224 173.666 176.094 -0.339 0.000 1.130 31 V CA -1.675 60.303 62.300 -0.535 0.000 0.964 31 V CB 4.727 35.952 31.823 -0.998 0.000 1.029 31 V HN 0.512 8.437 8.190 -0.441 0.000 0.427 32 T N 8.489 122.895 114.554 -0.247 0.000 2.824 32 T HA 0.633 nan 4.350 nan 0.000 0.282 32 T C -1.917 172.668 174.700 -0.191 0.000 0.993 32 T CA -1.382 60.604 62.100 -0.190 0.000 0.967 32 T CB 2.304 71.100 68.868 -0.121 0.000 0.960 32 T HN 0.398 8.505 8.240 -0.222 0.000 0.441 33 A N 6.526 129.210 122.820 -0.227 0.000 2.252 33 A HA 0.595 nan 4.320 nan 0.000 0.309 33 A C -0.598 176.976 177.584 -0.016 0.000 1.285 33 A CA -1.417 50.478 52.037 -0.236 0.000 0.900 33 A CB 0.716 19.351 19.000 -0.608 0.000 1.157 33 A HN 0.521 8.541 8.150 -0.216 0.000 0.536 34 G N 1.520 110.387 108.800 0.112 0.000 2.507 34 G HA2 0.117 nan 3.960 nan 0.000 0.271 34 G HA3 0.117 nan 3.960 nan 0.000 0.271 34 G C 0.040 175.034 174.900 0.157 0.000 1.189 34 G CA -1.202 43.959 45.100 0.102 0.000 0.859 34 G HN 0.437 8.711 8.290 0.153 0.108 0.542 35 A N 0.716 123.587 122.820 0.084 0.000 2.121 35 A HA -0.156 nan 4.320 nan 0.000 0.218 35 A C 0.030 177.623 177.584 0.016 0.000 1.154 35 A CA 2.339 54.416 52.037 0.067 0.000 0.679 35 A CB -0.664 18.358 19.000 0.035 0.000 0.795 35 A HN 0.482 8.664 8.150 0.054 0.000 0.458 36 D N -4.370 116.034 120.400 0.006 0.000 2.349 36 D HA -0.060 nan 4.640 nan 0.000 0.224 36 D C 0.659 176.901 176.300 -0.097 0.000 1.029 36 D CA -0.609 53.371 54.000 -0.034 0.000 0.879 36 D CB -0.586 40.207 40.800 -0.012 0.000 0.906 36 D HN -0.247 8.098 8.370 0.030 0.044 0.528 37 G N -1.600 107.099 108.800 -0.169 0.000 2.157 37 G HA2 -0.448 nan 3.960 nan 0.000 0.239 37 G HA3 -0.448 nan 3.960 nan 0.000 0.239 37 G C -1.405 173.469 174.900 -0.043 0.000 0.982 37 G CA -0.009 44.821 45.100 -0.449 0.000 0.650 37 G HN -0.176 8.004 8.290 -0.068 0.069 0.527 38 A N -0.784 122.114 122.820 0.129 0.000 2.302 38 A HA 0.674 nan 4.320 nan 0.000 0.285 38 A C -1.914 175.792 177.584 0.204 0.000 1.105 38 A CA -0.701 51.425 52.037 0.149 0.000 0.816 38 A CB 1.269 20.316 19.000 0.078 0.000 1.067 38 A HN -0.501 7.913 8.150 0.121 -0.192 0.489 39 L N 1.268 122.571 121.223 0.133 0.000 2.381 39 L HA 0.702 nan 4.340 nan 0.000 0.274 39 L C -1.204 175.671 176.870 0.008 0.000 0.988 39 L CA -1.041 53.820 54.840 0.034 0.000 0.824 39 L CB 2.957 45.043 42.059 0.045 0.000 1.263 39 L HN -0.234 8.070 8.230 0.123 0.000 0.410 40 T N 0.626 115.153 114.554 -0.046 0.000 2.903 40 T HA 0.791 nan 4.350 nan 0.000 0.299 40 T C -1.514 173.139 174.700 -0.079 0.000 1.093 40 T CA -2.053 60.027 62.100 -0.033 0.000 1.002 40 T CB 3.805 72.662 68.868 -0.018 0.000 1.127 40 T HN 0.132 8.318 8.240 -0.089 0.000 0.488 41 G N 0.359 109.129 108.800 -0.050 0.000 2.404 41 G HA2 0.332 nan 3.960 nan 0.000 0.253 41 G HA3 0.332 nan 3.960 nan 0.000 0.253 41 G C -2.672 172.228 174.900 0.001 0.000 1.253 41 G CA 1.152 46.209 45.100 -0.071 0.000 0.917 41 G HN -0.282 8.001 8.290 -0.012 0.000 0.480 42 T N -2.734 111.832 114.554 0.020 0.000 2.903 42 T HA 0.808 nan 4.350 nan 0.000 0.299 42 T C -2.676 172.143 174.700 0.198 0.000 1.093 42 T CA -1.762 60.405 62.100 0.111 0.000 1.002 42 T CB 3.534 72.445 68.868 0.073 0.000 1.127 42 T HN -0.019 8.199 8.240 -0.037 0.000 0.488 43 Y N 1.255 121.666 120.300 0.184 0.000 2.376 43 Y HA 0.538 nan 4.550 nan 0.000 0.340 43 Y C -2.674 173.453 175.900 0.379 0.000 0.965 43 Y CA -1.914 56.344 58.100 0.263 0.000 1.078 43 Y CB 3.794 42.399 38.460 0.241 0.000 1.193 43 Y HN 0.776 9.187 8.280 0.397 0.107 0.452 44 E N 7.405 127.654 120.200 0.081 0.000 2.155 44 E HA 0.426 nan 4.350 nan 0.000 0.264 44 E C -2.148 174.575 176.600 0.204 0.000 0.886 44 E CA -1.855 54.689 56.400 0.242 0.000 0.752 44 E CB 3.290 33.060 29.700 0.116 0.000 1.133 44 E HN 0.803 8.953 8.360 -0.349 0.000 0.414 45 S N 7.199 123.162 115.700 0.439 0.000 2.499 45 S HA 0.250 nan 4.470 nan 0.000 0.279 45 S C -0.165 174.533 174.600 0.164 0.000 1.219 45 S CA -1.806 56.612 58.200 0.362 0.000 1.062 45 S CB 0.750 64.055 63.200 0.176 0.000 0.978 45 S HN 0.700 9.328 8.310 0.530 0.000 0.489 46 A N 7.157 130.053 122.820 0.126 0.000 2.178 46 A HA 0.220 nan 4.320 nan 0.000 0.211 46 A C -0.179 177.415 177.584 0.015 0.000 1.157 46 A CA 0.802 52.878 52.037 0.065 0.000 0.780 46 A CB 0.781 19.820 19.000 0.065 0.000 0.828 46 A HN 0.234 8.485 8.150 0.168 0.000 0.476 47 V N -6.311 113.586 119.914 -0.029 0.000 3.102 47 V HA 0.410 nan 4.120 nan 0.000 0.312 47 V C -0.762 175.223 176.094 -0.180 0.000 1.135 47 V CA -1.761 60.488 62.300 -0.085 0.000 1.022 47 V CB 2.367 34.139 31.823 -0.085 0.000 1.056 47 V HN -0.674 7.444 8.190 -0.032 0.053 0.436 48 G N 1.446 110.139 108.800 -0.178 0.000 2.660 48 G HA2 -0.348 nan 3.960 nan 0.000 0.215 48 G HA3 -0.348 nan 3.960 nan 0.000 0.215 48 G C -1.191 173.592 174.900 -0.196 0.000 1.345 48 G CA -0.156 44.796 45.100 -0.247 0.000 0.877 48 G HN 0.014 8.231 8.290 -0.122 0.000 0.549 49 N N 2.804 121.369 118.700 -0.224 0.000 3.083 49 N HA 0.092 nan 4.740 nan 0.000 0.260 49 N C -1.671 173.789 175.510 -0.083 0.000 1.163 49 N CA -0.624 52.356 53.050 -0.116 0.000 1.060 49 N CB -1.214 37.212 38.487 -0.101 0.000 1.345 49 N HN 0.223 8.397 8.380 -0.342 0.000 0.515 50 A N 3.996 126.807 122.820 -0.015 0.000 2.520 50 A HA 0.237 nan 4.320 nan 0.000 0.298 50 A C -2.166 175.577 177.584 0.266 0.000 1.051 50 A CA -0.448 51.685 52.037 0.160 0.000 0.690 50 A CB 2.592 21.561 19.000 -0.052 0.000 1.281 50 A HN -0.468 7.649 8.150 -0.021 0.020 0.402 51 E N 1.724 122.170 120.200 0.410 0.000 2.366 51 E HA 0.288 nan 4.350 nan 0.000 0.278 51 E C -0.829 175.865 176.600 0.156 0.000 0.923 51 E CA -0.920 55.615 56.400 0.224 0.000 0.761 51 E CB 2.811 32.568 29.700 0.095 0.000 1.231 51 E HN 0.297 9.035 8.360 0.631 0.000 0.443 52 S N 0.314 116.066 115.700 0.087 0.000 3.514 52 S HA -0.381 nan 4.470 nan 0.000 0.634 52 S C -1.305 173.332 174.600 0.062 0.000 2.489 52 S CA 0.855 59.060 58.200 0.009 0.000 2.771 52 S CB 0.388 63.516 63.200 -0.121 0.000 0.328 52 S HN 0.444 8.819 8.310 0.109 0.000 1.714 53 R N -0.545 119.950 120.500 -0.009 0.000 2.486 53 R HA 0.410 nan 4.340 nan 0.000 0.286 53 R C -0.870 175.368 176.300 -0.102 0.000 0.999 53 R CA -0.776 55.368 56.100 0.074 0.000 0.993 53 R CB 1.102 31.450 30.300 0.079 0.000 1.084 53 R HN -0.105 8.151 8.270 -0.023 0.000 0.487 54 Y N -1.654 118.767 120.300 0.201 0.000 2.485 54 Y HA 0.189 nan 4.550 nan 0.000 0.345 54 Y C -0.386 175.564 175.900 0.083 0.000 0.998 54 Y CA -1.457 56.721 58.100 0.131 0.000 1.059 54 Y CB 3.023 41.538 38.460 0.091 0.000 1.234 54 Y HN 0.370 8.955 8.280 0.507 0.000 0.461 55 V N 2.406 122.423 119.914 0.172 0.000 2.614 55 V HA 0.204 nan 4.120 nan 0.000 0.291 55 V C -1.035 175.118 176.094 0.098 0.000 1.049 55 V CA 1.045 63.407 62.300 0.103 0.000 1.038 55 V CB -0.810 31.049 31.823 0.060 0.000 0.980 55 V HN 0.719 9.013 8.190 0.172 0.000 0.481 56 L N 4.242 125.526 121.223 0.100 0.000 2.354 56 L HA 0.938 nan 4.340 nan 0.000 0.269 56 L C -1.716 175.211 176.870 0.094 0.000 1.005 56 L CA -1.633 53.281 54.840 0.123 0.000 0.819 56 L CB 2.910 45.064 42.059 0.157 0.000 1.311 56 L HN 0.112 8.294 8.230 0.085 0.100 0.423 57 T N 2.737 117.368 114.554 0.129 0.000 2.912 57 T HA 0.729 nan 4.350 nan 0.000 0.299 57 T C -1.656 173.154 174.700 0.184 0.000 1.052 57 T CA -1.046 61.122 62.100 0.113 0.000 0.996 57 T CB 3.096 72.009 68.868 0.076 0.000 1.070 57 T HN -0.066 8.274 8.240 0.166 0.000 0.465 58 G N 3.665 112.571 108.800 0.176 0.000 2.706 58 G HA2 0.774 nan 3.960 nan 0.000 0.307 58 G HA3 0.774 nan 3.960 nan 0.000 0.307 58 G C -2.860 172.148 174.900 0.180 0.000 1.307 58 G CA 0.404 45.638 45.100 0.224 0.000 0.790 58 G HN 0.146 8.514 8.290 0.130 0.000 0.503 59 R N -2.725 117.897 120.500 0.204 0.000 2.698 59 R HA 0.951 nan 4.340 nan 0.000 0.275 59 R C -1.986 174.469 176.300 0.260 0.000 1.001 59 R CA -2.040 54.167 56.100 0.177 0.000 0.896 59 R CB 4.646 34.997 30.300 0.085 0.000 1.218 59 R HN 0.039 8.451 8.270 0.237 0.000 0.462 60 Y N -1.968 118.360 120.300 0.047 0.000 2.638 60 Y HA 0.587 nan 4.550 nan 0.000 0.339 60 Y C -1.881 174.043 175.900 0.040 0.000 1.084 60 Y CA -2.814 55.316 58.100 0.050 0.000 1.068 60 Y CB 2.038 40.515 38.460 0.028 0.000 1.294 60 Y HN 0.370 8.649 8.280 -0.001 0.000 0.480 61 D N 1.408 121.813 120.400 0.008 0.000 2.342 61 D HA -0.035 nan 4.640 nan 0.000 0.260 61 D C 0.077 176.250 176.300 -0.211 0.000 1.278 61 D CA -0.062 53.882 54.000 -0.095 0.000 0.910 61 D CB 0.038 40.864 40.800 0.045 0.000 1.079 61 D HN -0.202 8.293 8.370 0.208 0.000 0.496 62 S N 5.472 120.904 115.700 -0.446 0.000 2.603 62 S HA -0.103 nan 4.470 nan 0.000 0.220 62 S C 0.070 174.637 174.600 -0.054 0.000 0.967 62 S CA 0.614 58.620 58.200 -0.324 0.000 0.920 62 S CB 0.473 63.429 63.200 -0.407 0.000 0.773 62 S HN 0.265 8.312 8.310 -0.438 0.000 0.529 63 A N 2.109 124.909 122.820 -0.033 0.000 3.317 63 A HA 0.456 nan 4.320 nan 0.000 0.307 63 A C -2.801 174.803 177.584 0.035 0.000 1.003 63 A CA -1.747 50.297 52.037 0.012 0.000 0.882 63 A CB 0.348 19.345 19.000 -0.006 0.000 1.136 63 A HN -0.603 7.697 8.150 -0.063 -0.188 0.488 64 P HA 0.039 nan 4.420 nan 0.000 0.275 64 P C -1.186 176.150 177.300 0.061 0.000 1.266 64 P CA -0.510 62.637 63.100 0.078 0.000 0.793 64 P CB 1.070 32.845 31.700 0.124 0.000 1.074 65 A N -0.348 122.506 122.820 0.056 0.000 2.371 65 A HA 0.152 nan 4.320 nan 0.000 0.257 65 A C 0.844 178.457 177.584 0.047 0.000 1.089 65 A CA -0.080 51.983 52.037 0.043 0.000 0.794 65 A CB 0.900 19.922 19.000 0.038 0.000 1.029 65 A HN 0.324 8.512 8.150 0.064 0.000 0.488 66 T N 2.027 116.605 114.554 0.040 0.000 2.793 66 T HA -0.117 nan 4.350 nan 0.000 0.228 66 T C 0.157 174.878 174.700 0.036 0.000 1.086 66 T CA 0.514 62.638 62.100 0.040 0.000 1.743 66 T CB -0.366 68.522 68.868 0.033 0.000 1.187 66 T HN 0.287 8.547 8.240 0.034 0.000 0.404 67 D N 1.103 121.520 120.400 0.028 0.000 3.347 67 D HA -0.224 nan 4.640 nan 0.000 0.234 67 D C 0.158 176.472 176.300 0.024 0.000 1.753 67 D CA 1.204 55.218 54.000 0.024 0.000 1.103 67 D CB -0.509 40.306 40.800 0.024 0.000 0.762 67 D HN 0.197 8.583 8.370 0.026 0.000 0.910 68 G N -1.186 107.626 108.800 0.020 0.000 4.222 68 G HA2 0.064 nan 3.960 nan 0.000 0.301 68 G HA3 0.064 nan 3.960 nan 0.000 0.301 68 G C -1.163 173.747 174.900 0.017 0.000 1.171 68 G CA -0.526 44.583 45.100 0.016 0.000 0.937 68 G HN 0.041 8.342 8.290 0.018 0.000 0.557 69 S N 2.330 118.046 115.700 0.027 0.000 2.565 69 S HA -0.014 nan 4.470 nan 0.000 0.276 69 S C 0.603 175.226 174.600 0.039 0.000 1.326 69 S CA 0.491 58.711 58.200 0.033 0.000 1.045 69 S CB 1.082 64.306 63.200 0.040 0.000 0.918 69 S HN -0.865 7.398 8.310 0.031 0.066 0.505 70 G N 1.496 110.320 108.800 0.040 0.000 2.651 70 G HA2 0.072 nan 3.960 nan 0.000 0.260 70 G HA3 0.072 nan 3.960 nan 0.000 0.260 70 G C -1.053 173.914 174.900 0.112 0.000 1.216 70 G CA -0.458 44.674 45.100 0.054 0.000 0.913 70 G HN 0.125 8.436 8.290 0.035 0.000 0.535 71 T N 3.655 118.320 114.554 0.186 0.000 2.743 71 T HA 0.198 nan 4.350 nan 0.000 0.292 71 T C -0.829 174.002 174.700 0.219 0.000 0.972 71 T CA 0.018 62.260 62.100 0.236 0.000 0.967 71 T CB 0.910 69.995 68.868 0.362 0.000 0.926 71 T HN 0.137 8.498 8.240 0.202 0.000 0.459 72 A N 7.612 130.535 122.820 0.172 0.000 2.388 72 A HA 0.835 nan 4.320 nan 0.000 0.257 72 A C -1.871 175.829 177.584 0.192 0.000 1.095 72 A CA -0.150 51.980 52.037 0.153 0.000 0.791 72 A CB 0.629 19.693 19.000 0.107 0.000 1.029 72 A HN 0.630 8.870 8.150 0.151 0.000 0.489 73 L N -3.960 117.381 121.223 0.197 0.000 2.765 73 L HA 1.051 nan 4.340 nan 0.000 0.263 73 L C -1.566 175.439 176.870 0.225 0.000 1.068 73 L CA -1.300 53.686 54.840 0.243 0.000 0.903 73 L CB 2.644 44.870 42.059 0.279 0.000 1.512 73 L HN 0.473 8.807 8.230 0.173 0.000 0.404 74 G N -3.443 105.517 108.800 0.267 0.000 2.673 74 G HA2 0.725 nan 3.960 nan 0.000 0.292 74 G HA3 0.725 nan 3.960 nan 0.000 0.292 74 G C -3.355 171.753 174.900 0.347 0.000 1.450 74 G CA 0.796 46.012 45.100 0.194 0.000 0.837 74 G HN -0.178 8.293 8.290 0.300 0.000 0.505 75 W N -2.290 119.056 121.300 0.078 0.000 3.025 75 W HA 0.809 nan 4.660 nan 0.000 0.343 75 W C -2.592 173.998 176.519 0.119 0.000 1.246 75 W CA -1.840 55.540 57.345 0.058 0.000 1.178 75 W CB 1.676 31.125 29.460 -0.018 0.000 1.463 75 W HN 0.347 8.418 8.180 -0.182 0.000 0.578 76 T N 0.594 115.281 114.554 0.221 0.000 2.876 76 T HA 0.709 nan 4.350 nan 0.000 0.289 76 T C -1.957 172.800 174.700 0.095 0.000 1.014 76 T CA -0.425 61.720 62.100 0.075 0.000 0.986 76 T CB 2.520 71.395 68.868 0.011 0.000 1.021 76 T HN 0.631 9.047 8.240 0.294 0.000 0.458 77 V N 3.401 123.261 119.914 -0.091 0.000 2.487 77 V HA 0.660 nan 4.120 nan 0.000 0.298 77 V C -1.908 173.803 176.094 -0.639 0.000 1.028 77 V CA -1.172 60.900 62.300 -0.381 0.000 0.860 77 V CB 2.775 34.162 31.823 -0.727 0.000 0.991 77 V HN 0.580 8.676 8.190 -0.156 0.000 0.427 78 A N 5.496 128.054 122.820 -0.436 0.000 2.290 78 A HA 0.527 nan 4.320 nan 0.000 0.310 78 A C -0.053 177.298 177.584 -0.389 0.000 1.202 78 A CA -1.899 49.934 52.037 -0.339 0.000 0.837 78 A CB 1.391 20.330 19.000 -0.101 0.000 1.139 78 A HN 0.525 8.509 8.150 -0.277 0.000 0.509 79 W N 4.667 125.927 121.300 -0.067 0.000 1.694 79 W HA -0.073 nan 4.660 nan 0.000 0.425 79 W C -1.423 175.161 176.519 0.108 0.000 0.615 79 W CA -1.330 55.902 57.345 -0.189 0.000 2.237 79 W CB -0.633 28.655 29.460 -0.286 0.000 1.478 79 W HN 0.629 8.772 8.180 -0.062 0.000 0.427 80 K N 1.013 121.649 120.400 0.394 0.000 2.507 80 K HA 0.487 nan 4.320 nan 0.000 0.252 80 K C -1.802 174.972 176.600 0.289 0.000 0.943 80 K CA -0.886 55.594 56.287 0.321 0.000 0.808 80 K CB 2.322 34.912 32.500 0.151 0.000 1.142 80 K HN -0.302 8.062 8.250 0.321 0.079 0.426 81 N N 5.422 124.207 118.700 0.142 0.000 3.455 81 N HA 0.256 nan 4.740 nan 0.000 0.358 81 N C -0.311 175.117 175.510 -0.137 0.000 1.580 81 N CA -1.431 51.572 53.050 -0.079 0.000 0.692 81 N CB 0.601 38.881 38.487 -0.345 0.000 1.978 81 N HN 0.568 9.059 8.380 0.185 0.000 0.651 82 N N -1.541 116.966 118.700 -0.322 0.000 2.515 82 N HA 0.027 nan 4.740 nan 0.000 0.185 82 N C 0.048 175.133 175.510 -0.708 0.000 1.109 82 N CA 2.156 54.893 53.050 -0.522 0.000 0.903 82 N CB 0.159 38.243 38.487 -0.672 0.000 0.969 82 N HN 0.105 8.297 8.380 -0.313 0.000 0.450 83 Y N -2.369 117.912 120.300 -0.032 0.000 2.535 83 Y HA 0.133 nan 4.550 nan 0.000 0.264 83 Y C -0.664 175.248 175.900 0.021 0.000 1.087 83 Y CA 0.830 58.924 58.100 -0.010 0.000 1.285 83 Y CB 1.867 40.314 38.460 -0.022 0.000 1.200 83 Y HN -0.315 8.142 8.280 -0.172 -0.279 0.514 84 R N -1.610 118.990 120.500 0.167 0.000 2.680 84 R HA 0.217 nan 4.340 nan 0.000 0.269 84 R C -2.773 173.615 176.300 0.146 0.000 1.026 84 R CA -0.715 55.479 56.100 0.157 0.000 0.889 84 R CB 3.768 34.198 30.300 0.217 0.000 1.241 84 R HN -0.283 8.320 8.270 0.134 -0.252 0.463 85 N N 2.464 121.187 118.700 0.039 0.000 2.480 85 N HA 0.360 nan 4.740 nan 0.000 0.289 85 N C -0.774 174.600 175.510 -0.226 0.000 1.073 85 N CA 0.099 53.115 53.050 -0.057 0.000 0.885 85 N CB 0.923 39.313 38.487 -0.161 0.000 1.421 85 N HN 0.229 8.612 8.380 0.005 0.000 0.503 86 A N 4.942 127.713 122.820 -0.082 0.000 2.275 86 A HA 0.089 nan 4.320 nan 0.000 0.212 86 A C 0.099 177.646 177.584 -0.062 0.000 1.201 86 A CA 0.067 52.051 52.037 -0.088 0.000 0.843 86 A CB 0.607 19.595 19.000 -0.020 0.000 0.873 86 A HN 0.775 8.975 8.150 0.083 0.000 0.492 87 H N -3.064 116.067 119.070 0.102 0.000 2.672 87 H HA -0.404 nan 4.556 nan 0.000 0.325 87 H C -1.788 173.578 175.328 0.064 0.000 1.158 87 H CA 0.832 56.921 56.048 0.068 0.000 1.134 87 H CB -2.983 26.801 29.762 0.037 0.000 1.553 87 H HN 0.192 8.654 8.280 -0.131 -0.260 0.419 88 S N -4.515 111.302 115.700 0.195 0.000 2.588 88 S HA 0.871 nan 4.470 nan 0.000 0.269 88 S C -2.698 172.027 174.600 0.208 0.000 1.157 88 S CA -0.863 57.446 58.200 0.182 0.000 0.824 88 S CB 4.194 67.489 63.200 0.158 0.000 1.126 88 S HN -0.264 8.168 8.310 0.204 0.000 0.464 89 A N -1.182 121.711 122.820 0.123 0.000 2.520 89 A HA 0.766 nan 4.320 nan 0.000 0.298 89 A C -2.381 175.174 177.584 -0.048 0.000 1.051 89 A CA -0.503 51.506 52.037 -0.046 0.000 0.690 89 A CB 3.397 22.353 19.000 -0.073 0.000 1.281 89 A HN 0.445 8.654 8.150 0.099 0.000 0.402 90 T N 3.856 118.306 114.554 -0.174 0.000 2.829 90 T HA 0.764 nan 4.350 nan 0.000 0.280 90 T C -1.145 173.305 174.700 -0.417 0.000 0.999 90 T CA -1.026 60.870 62.100 -0.339 0.000 0.983 90 T CB 2.018 70.499 68.868 -0.644 0.000 0.968 90 T HN 0.385 8.413 8.240 -0.354 0.000 0.446 91 T N 0.979 115.300 114.554 -0.388 0.000 2.829 91 T HA 0.776 nan 4.350 nan 0.000 0.280 91 T C -1.285 173.172 174.700 -0.404 0.000 0.999 91 T CA -2.588 59.336 62.100 -0.292 0.000 0.983 91 T CB 1.739 70.518 68.868 -0.148 0.000 0.968 91 T HN 0.358 8.399 8.240 -0.332 0.000 0.446 92 W N 2.898 123.812 121.300 -0.644 0.000 2.529 92 W HA 0.591 nan 4.660 nan 0.000 0.321 92 W C -1.568 174.623 176.519 -0.546 0.000 1.047 92 W CA -1.599 55.335 57.345 -0.685 0.000 1.216 92 W CB 2.726 31.326 29.460 -1.434 0.000 1.357 92 W HN 0.780 8.757 8.180 -0.338 0.000 0.489 93 S N 2.183 117.848 115.700 -0.059 0.000 2.561 93 S HA 0.776 nan 4.470 nan 0.000 0.303 93 S C -1.210 173.422 174.600 0.053 0.000 1.110 93 S CA -1.377 56.817 58.200 -0.010 0.000 1.034 93 S CB 1.278 64.474 63.200 -0.007 0.000 1.010 93 S HN 0.526 8.836 8.310 -0.001 0.000 0.482 94 G N 4.010 112.867 108.800 0.096 0.000 2.529 94 G HA2 0.608 nan 3.960 nan 0.000 0.238 94 G HA3 0.608 nan 3.960 nan 0.000 0.238 94 G C -3.416 171.571 174.900 0.146 0.000 1.207 94 G CA 0.899 46.075 45.100 0.127 0.000 0.928 94 G HN 0.546 8.901 8.290 0.107 0.000 0.495 95 Q N -3.118 116.777 119.800 0.158 0.000 2.377 95 Q HA 0.705 nan 4.340 nan 0.000 0.279 95 Q C -2.440 173.670 176.000 0.184 0.000 1.049 95 Q CA -1.987 53.916 55.803 0.166 0.000 0.825 95 Q CB 4.429 33.239 28.738 0.120 0.000 1.401 95 Q HN 0.183 8.550 8.270 0.162 0.000 0.404 96 Y N 2.740 123.085 120.300 0.074 0.000 2.313 96 Y HA 0.453 nan 4.550 nan 0.000 0.332 96 Y C -2.507 173.449 175.900 0.094 0.000 1.071 96 Y CA -0.855 57.280 58.100 0.058 0.000 1.169 96 Y CB 1.353 39.825 38.460 0.021 0.000 1.192 96 Y HN 0.447 8.909 8.280 0.303 0.000 0.487 97 V N 8.905 128.499 119.914 -0.534 0.000 2.444 97 V HA 0.379 nan 4.120 nan 0.000 0.294 97 V C -1.221 174.390 176.094 -0.805 0.000 1.022 97 V CA -1.135 60.877 62.300 -0.480 0.000 0.850 97 V CB 2.168 33.888 31.823 -0.171 0.000 0.992 97 V HN 0.622 8.567 8.190 -0.409 0.000 0.426 98 G N 4.402 112.774 108.800 -0.714 0.000 2.377 98 G HA2 0.345 nan 3.960 nan 0.000 0.299 98 G HA3 0.345 nan 3.960 nan 0.000 0.299 98 G C -1.252 173.576 174.900 -0.121 0.000 1.150 98 G CA -0.096 44.771 45.100 -0.387 0.000 0.847 98 G HN 0.294 8.306 8.290 -0.463 0.000 0.501 99 G N -0.187 108.592 108.800 -0.036 0.000 2.427 99 G HA2 -0.135 nan 3.960 nan 0.000 0.306 99 G HA3 -0.135 nan 3.960 nan 0.000 0.306 99 G C -1.522 173.386 174.900 0.013 0.000 1.280 99 G CA 0.573 45.669 45.100 -0.007 0.000 0.837 99 G HN -0.313 7.977 8.290 0.001 0.000 0.482 100 A N -1.316 121.511 122.820 0.012 0.000 2.238 100 A HA 0.085 nan 4.320 nan 0.000 0.208 100 A C -0.111 177.481 177.584 0.013 0.000 1.177 100 A CA 0.947 52.991 52.037 0.011 0.000 0.804 100 A CB 0.310 19.316 19.000 0.010 0.000 0.823 100 A HN 0.047 8.202 8.150 0.010 0.000 0.482 101 E N -0.731 119.480 120.200 0.020 0.000 2.518 101 E HA 0.111 nan 4.350 nan 0.000 0.240 101 E C -1.735 174.891 176.600 0.044 0.000 0.996 101 E CA -0.778 55.642 56.400 0.034 0.000 0.768 101 E CB 0.917 30.642 29.700 0.043 0.000 1.329 101 E HN -0.388 7.922 8.360 0.016 0.060 0.408 102 A N 4.607 127.461 122.820 0.057 0.000 2.328 102 A HA 0.195 nan 4.320 nan 0.000 0.284 102 A C -1.041 176.721 177.584 0.298 0.000 1.160 102 A CA -0.301 51.811 52.037 0.125 0.000 0.818 102 A CB 0.829 19.944 19.000 0.191 0.000 1.087 102 A HN 0.178 8.343 8.150 0.025 0.000 0.504 103 R N 0.577 121.255 120.500 0.296 0.000 2.795 103 R HA 0.808 nan 4.340 nan 0.000 0.275 103 R C -2.103 174.397 176.300 0.333 0.000 0.981 103 R CA -2.527 53.807 56.100 0.390 0.000 0.917 103 R CB 4.504 34.933 30.300 0.215 0.000 1.202 103 R HN 0.364 8.684 8.270 0.082 0.000 0.469 104 I N 1.942 122.702 120.570 0.316 0.000 2.382 104 I HA 0.319 nan 4.170 nan 0.000 0.286 104 I C -1.627 174.683 176.117 0.323 0.000 1.002 104 I CA -0.918 60.504 61.300 0.203 0.000 1.135 104 I CB 1.970 39.943 38.000 -0.045 0.000 1.288 104 I HN 0.447 8.925 8.210 0.447 0.000 0.448 105 N N 9.104 127.953 118.700 0.248 0.000 2.419 105 N HA 0.675 nan 4.740 nan 0.000 0.277 105 N C -1.367 174.296 175.510 0.255 0.000 1.006 105 N CA -1.033 52.162 53.050 0.241 0.000 0.923 105 N CB 2.120 40.700 38.487 0.153 0.000 1.140 105 N HN 0.531 9.029 8.380 0.198 0.000 0.488 106 T N -0.763 113.980 114.554 0.315 0.000 2.865 106 T HA 0.740 nan 4.350 nan 0.000 0.294 106 T C -1.357 173.493 174.700 0.250 0.000 1.119 106 T CA -1.779 60.499 62.100 0.298 0.000 1.007 106 T CB 3.317 72.450 68.868 0.441 0.000 1.225 106 T HN 0.780 9.230 8.240 0.350 0.000 0.515 107 Q N -0.046 119.846 119.800 0.153 0.000 2.394 107 Q HA 0.848 nan 4.340 nan 0.000 0.273 107 Q C -1.545 174.454 176.000 -0.003 0.000 1.089 107 Q CA -1.166 54.648 55.803 0.020 0.000 0.812 107 Q CB 4.649 33.356 28.738 -0.052 0.000 1.353 107 Q HN 0.230 8.577 8.270 0.129 0.000 0.438 108 W N -1.708 119.495 121.300 -0.162 0.000 2.962 108 W HA 0.898 nan 4.660 nan 0.000 0.341 108 W C -2.572 173.759 176.519 -0.313 0.000 1.155 108 W CA -2.365 54.743 57.345 -0.395 0.000 1.165 108 W CB 3.202 32.166 29.460 -0.827 0.000 1.435 108 W HN 0.844 8.651 8.180 -0.621 0.000 0.546 109 L N -0.464 120.784 121.223 0.042 0.000 2.362 109 L HA 0.731 nan 4.340 nan 0.000 0.275 109 L C -2.057 174.852 176.870 0.064 0.000 0.998 109 L CA -1.183 53.687 54.840 0.050 0.000 0.820 109 L CB 2.740 44.774 42.059 -0.042 0.000 1.270 109 L HN 0.518 8.693 8.230 -0.092 0.000 0.415 110 L N 4.316 125.617 121.223 0.129 0.000 2.316 110 L HA 0.616 nan 4.340 nan 0.000 0.280 110 L C -1.950 174.925 176.870 0.009 0.000 1.006 110 L CA -1.229 53.619 54.840 0.013 0.000 0.836 110 L CB 2.793 44.836 42.059 -0.027 0.000 1.221 110 L HN 0.676 8.909 8.230 0.180 0.105 0.418 111 T N 9.018 123.569 114.554 -0.004 0.000 2.794 111 T HA 0.521 nan 4.350 nan 0.000 0.280 111 T C -1.208 173.496 174.700 0.007 0.000 0.987 111 T CA -0.662 61.433 62.100 -0.008 0.000 0.993 111 T CB 1.833 70.693 68.868 -0.014 0.000 0.939 111 T HN 0.945 9.180 8.240 -0.008 0.000 0.449 112 S N 5.766 121.461 115.700 -0.009 0.000 2.578 112 S HA 0.553 nan 4.470 nan 0.000 0.283 112 S C -0.239 174.362 174.600 0.002 0.000 1.195 112 S CA -0.563 57.641 58.200 0.007 0.000 1.050 112 S CB 1.528 64.716 63.200 -0.021 0.000 1.012 112 S HN 0.314 8.606 8.310 -0.031 0.000 0.511 113 G N 1.744 110.559 108.800 0.025 0.000 2.378 113 G HA2 0.003 nan 3.960 nan 0.000 0.255 113 G HA3 0.003 nan 3.960 nan 0.000 0.255 113 G C -1.344 173.538 174.900 -0.030 0.000 1.270 113 G CA 0.431 45.528 45.100 -0.006 0.000 0.876 113 G HN 0.208 8.539 8.290 0.068 0.000 0.521 114 T N -0.853 113.676 114.554 -0.043 0.000 2.838 114 T HA 0.320 nan 4.350 nan 0.000 0.292 114 T C -0.286 174.389 174.700 -0.042 0.000 1.113 114 T CA -0.986 61.082 62.100 -0.054 0.000 1.008 114 T CB 1.307 70.125 68.868 -0.084 0.000 1.259 114 T HN 0.108 8.325 8.240 -0.038 0.000 0.520 115 T N -2.202 112.330 114.554 -0.036 0.000 2.813 115 T HA 0.105 nan 4.350 nan 0.000 0.297 115 T C 1.531 176.227 174.700 -0.005 0.000 1.036 115 T CA -0.779 61.310 62.100 -0.018 0.000 1.044 115 T CB 1.385 70.248 68.868 -0.009 0.000 0.993 115 T HN 0.126 8.341 8.240 -0.042 0.000 0.535 116 E N 1.110 121.316 120.200 0.009 0.000 2.085 116 E HA -0.339 nan 4.350 nan 0.000 0.194 116 E C 2.135 178.768 176.600 0.055 0.000 0.994 116 E CA 2.773 59.189 56.400 0.025 0.000 0.801 116 E CB -0.258 29.457 29.700 0.025 0.000 0.743 116 E HN 0.526 8.889 8.360 0.005 0.000 0.453 117 A N -2.172 120.685 122.820 0.062 0.000 2.014 117 A HA -0.110 nan 4.320 nan 0.000 0.218 117 A C 0.871 178.557 177.584 0.171 0.000 1.163 117 A CA 2.217 54.323 52.037 0.114 0.000 0.652 117 A CB -0.485 18.568 19.000 0.089 0.000 0.808 117 A HN 0.222 8.383 8.150 0.043 0.015 0.449 118 N N -3.231 115.499 118.700 0.050 0.000 2.268 118 N HA 0.058 nan 4.740 nan 0.000 0.204 118 N C 0.461 175.824 175.510 -0.244 0.000 1.124 118 N CA -0.221 52.766 53.050 -0.105 0.000 0.838 118 N CB -0.051 38.360 38.487 -0.126 0.000 0.994 118 N HN -0.565 7.698 8.380 0.021 0.129 0.489 119 A N 0.963 123.743 122.820 -0.067 0.000 2.119 119 A HA -0.022 nan 4.320 nan 0.000 0.217 119 A C 1.191 178.733 177.584 -0.069 0.000 1.153 119 A CA 2.685 54.684 52.037 -0.064 0.000 0.692 119 A CB -0.741 18.268 19.000 0.014 0.000 0.799 119 A HN -0.481 7.623 8.150 0.047 0.074 0.458 120 W N -4.385 116.912 121.300 -0.005 0.000 2.465 120 W HA -0.156 nan 4.660 nan 0.000 0.268 120 W C 0.329 176.845 176.519 -0.007 0.000 1.242 120 W CA 1.130 58.471 57.345 -0.007 0.000 1.248 120 W CB -0.702 28.754 29.460 -0.007 0.000 1.118 120 W HN -0.166 8.034 8.180 0.094 0.036 0.587 121 K N -0.734 119.137 120.400 -0.882 0.000 2.498 121 K HA 0.217 nan 4.320 nan 0.000 0.207 121 K C 0.778 177.152 176.600 -0.377 0.000 1.033 121 K CA -0.338 55.495 56.287 -0.755 0.000 1.138 121 K CB -0.387 31.366 32.500 -1.245 0.000 0.860 121 K HN -0.651 6.912 8.250 -1.083 0.037 0.490 122 S N -0.364 115.191 115.700 -0.241 0.000 2.496 122 S HA -0.048 nan 4.470 nan 0.000 0.224 122 S C -0.795 173.752 174.600 -0.089 0.000 0.996 122 S CA 1.915 60.028 58.200 -0.145 0.000 0.927 122 S CB 1.161 64.299 63.200 -0.102 0.000 0.774 122 S HN -0.344 7.773 8.310 -0.211 0.066 0.524 123 T N 3.657 118.168 114.554 -0.072 0.000 2.864 123 T HA 0.356 nan 4.350 nan 0.000 0.299 123 T C -0.872 173.814 174.700 -0.022 0.000 1.011 123 T CA -0.193 61.886 62.100 -0.035 0.000 0.975 123 T CB 1.499 70.351 68.868 -0.026 0.000 0.962 123 T HN -0.506 7.684 8.240 -0.084 0.000 0.448 124 L N 7.643 128.876 121.223 0.017 0.000 2.375 124 L HA 0.361 nan 4.340 nan 0.000 0.271 124 L C -1.166 175.707 176.870 0.005 0.000 1.107 124 L CA -0.468 54.401 54.840 0.049 0.000 0.806 124 L CB 1.541 43.697 42.059 0.162 0.000 1.146 124 L HN 0.486 8.733 8.230 0.027 0.000 0.447 125 V N 1.277 121.062 119.914 -0.215 0.000 2.735 125 V HA 0.604 nan 4.120 nan 0.000 0.310 125 V C -1.388 174.103 176.094 -1.005 0.000 1.061 125 V CA -1.892 60.109 62.300 -0.499 0.000 0.913 125 V CB 2.948 34.602 31.823 -0.281 0.000 1.005 125 V HN 0.022 8.102 8.190 -0.184 0.000 0.428 126 G N 5.113 112.851 108.800 -1.771 0.000 2.650 126 G HA2 0.368 nan 3.960 nan 0.000 0.310 126 G HA3 0.368 nan 3.960 nan 0.000 0.310 126 G C -3.618 170.526 174.900 -1.260 0.000 1.270 126 G CA 0.311 44.470 45.100 -1.568 0.000 0.810 126 G HN 0.123 7.361 8.290 -1.753 0.000 0.493 127 H N -4.501 114.193 119.070 -0.626 0.000 2.996 127 H HA 0.648 nan 4.556 nan 0.000 0.368 127 H C -1.843 173.618 175.328 0.221 0.000 1.185 127 H CA -1.853 54.087 56.048 -0.179 0.000 1.160 127 H CB 3.531 33.227 29.762 -0.109 0.000 1.820 127 H HN -0.018 7.737 8.280 -0.874 0.000 0.547 128 D N 0.930 121.606 120.400 0.460 0.000 2.738 128 D HA 0.413 nan 4.640 nan 0.000 0.237 128 D C -1.604 174.825 176.300 0.215 0.000 1.123 128 D CA -0.589 53.611 54.000 0.334 0.000 0.856 128 D CB 3.911 44.974 40.800 0.439 0.000 1.552 128 D HN 0.003 8.661 8.370 0.480 0.000 0.480 129 T N 3.264 117.842 114.554 0.040 0.000 2.807 129 T HA 0.779 nan 4.350 nan 0.000 0.279 129 T C -1.525 173.142 174.700 -0.055 0.000 0.993 129 T CA -0.737 61.428 62.100 0.108 0.000 0.970 129 T CB 1.796 70.753 68.868 0.149 0.000 0.950 129 T HN 0.541 9.119 8.240 -0.026 -0.355 0.441 130 F N 4.574 124.680 119.950 0.261 0.000 2.458 130 F HA 0.559 nan 4.527 nan 0.000 0.336 130 F C -0.668 175.365 175.800 0.387 0.000 1.114 130 F CA -1.528 56.658 58.000 0.311 0.000 0.987 130 F CB 2.988 42.149 39.000 0.269 0.000 1.130 130 F HN 0.691 9.285 8.300 0.489 0.000 0.458 131 T N 6.010 120.764 114.554 0.334 0.000 2.823 131 T HA 0.442 nan 4.350 nan 0.000 0.279 131 T C -1.639 172.772 174.700 -0.481 0.000 0.998 131 T CA -0.835 61.301 62.100 0.060 0.000 0.994 131 T CB 1.639 70.580 68.868 0.121 0.000 0.960 131 T HN 0.997 9.358 8.240 0.202 0.000 0.448 132 K N 6.754 126.793 120.400 -0.601 0.000 2.276 132 K HA 0.350 nan 4.320 nan 0.000 0.283 132 K C -1.242 174.960 176.600 -0.663 0.000 1.044 132 K CA 0.275 55.830 56.287 -1.220 0.000 0.944 132 K CB 0.842 32.371 32.500 -1.618 0.000 1.012 132 K HN -0.169 7.887 8.250 -0.324 0.000 0.472 133 V N 6.196 125.789 119.914 -0.536 0.000 2.988 133 V HA 0.324 nan 4.120 nan 0.000 0.223 133 V C -0.479 175.479 176.094 -0.225 0.000 1.144 133 V CA 0.316 62.532 62.300 -0.141 0.000 1.242 133 V CB 1.798 33.749 31.823 0.213 0.000 1.073 133 V HN 0.673 8.447 8.190 -0.694 0.000 0.508 134 K N -0.121 120.145 120.400 -0.224 0.000 2.087 134 K HA 0.527 nan 4.320 nan 0.000 0.255 134 K C -2.141 174.309 176.600 -0.250 0.000 0.988 134 K CA -3.004 53.172 56.287 -0.185 0.000 0.915 134 K CB -0.003 32.423 32.500 -0.123 0.000 1.043 134 K HN -0.317 7.784 8.250 -0.247 0.000 0.457 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.001 63.100 -0.165 0.000 0.800 135 P CB 0.000 31.625 31.700 -0.124 0.000 0.726