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 1sbk_1_B DATA FIRST_RESID 2 DATA SEQUENCE IWKRKITLEA LNAXGEGNXV GFLDIRFEHI GDDTLEATXP VDSRTKQPFG DATA SEQUENCE LLHGGASVVL AESIGSVAGY LCTEGEQKVV GLEINANHVR SAREGRVRGV DATA SEQUENCE CKPLHLGSRH QVWQIEIFDE KGRLCCSSRL TTAILLE 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.884 176.117 -0.388 0.000 1.063 2 I CA 0.000 60.987 61.300 -0.521 0.000 1.566 2 I CB 0.000 37.615 38.000 -0.642 0.000 1.214 3 W N 3.496 124.807 121.300 0.018 0.000 2.184 3 W HA 0.514 5.191 4.660 0.029 0.000 0.338 3 W C 1.031 177.529 176.519 -0.035 0.000 1.257 3 W CA -0.551 56.788 57.345 -0.010 0.000 1.243 3 W CB 0.526 29.966 29.460 -0.033 0.000 1.122 3 W HN -0.173 nan 8.180 nan 0.000 0.585 4 K N 1.006 121.511 120.400 0.176 0.000 2.402 4 K HA 0.218 4.561 4.320 0.037 0.000 0.204 4 K C 0.111 176.718 176.600 0.011 0.000 1.056 4 K CA -0.055 56.266 56.287 0.058 0.000 1.069 4 K CB 0.632 33.140 32.500 0.014 0.000 0.888 4 K HN 0.365 nan 8.250 nan 0.000 0.546 5 R N 1.353 121.855 120.500 0.003 0.000 2.561 5 R HA 0.287 4.649 4.340 0.037 0.000 0.297 5 R C -0.853 175.408 176.300 -0.064 0.000 0.969 5 R CA -0.636 55.416 56.100 -0.080 0.000 0.879 5 R CB 1.773 31.943 30.300 -0.217 0.000 1.178 5 R HN -0.131 nan 8.270 nan 0.000 0.445 6 K N 4.046 124.411 120.400 -0.058 0.000 2.257 6 K HA 0.341 4.683 4.320 0.037 0.000 0.270 6 K C -0.518 176.028 176.600 -0.090 0.000 1.098 6 K CA -0.139 56.111 56.287 -0.061 0.000 0.943 6 K CB 0.814 33.297 32.500 -0.028 0.000 1.316 6 K HN 0.491 nan 8.250 nan 0.000 0.447 7 I N 1.585 122.071 120.570 -0.141 0.000 2.499 7 I HA 0.165 4.357 4.170 0.037 0.000 0.288 7 I C 0.186 176.200 176.117 -0.171 0.000 1.048 7 I CA -0.430 60.787 61.300 -0.139 0.000 1.062 7 I CB 1.899 39.815 38.000 -0.139 0.000 1.238 7 I HN 0.574 nan 8.210 nan 0.000 0.426 8 T N 3.886 118.367 114.554 -0.122 0.000 2.766 8 T HA 0.229 4.601 4.350 0.037 0.000 0.295 8 T C 1.300 175.924 174.700 -0.128 0.000 1.024 8 T CA -0.441 61.592 62.100 -0.112 0.000 1.018 8 T CB 1.020 69.849 68.868 -0.066 0.000 1.002 8 T HN 0.647 nan 8.240 nan 0.000 0.532 9 L N 0.183 121.347 121.223 -0.098 0.000 2.046 9 L HA -0.053 4.309 4.340 0.037 0.000 0.208 9 L C 3.096 179.947 176.870 -0.031 0.000 1.077 9 L CA 1.872 56.673 54.840 -0.065 0.000 0.747 9 L CB -0.673 41.384 42.059 -0.004 0.000 0.896 9 L HN 0.925 nan 8.230 nan 0.000 0.432 10 E N 0.548 120.734 120.200 -0.023 0.000 2.049 10 E HA -0.311 4.062 4.350 0.037 0.000 0.198 10 E C 2.160 178.748 176.600 -0.020 0.000 1.007 10 E CA 1.618 58.012 56.400 -0.010 0.000 0.809 10 E CB -0.043 29.650 29.700 -0.011 0.000 0.749 10 E HN 0.476 nan 8.360 nan 0.000 0.450 11 A N 0.884 123.677 122.820 -0.045 0.000 1.930 11 A HA -0.106 4.237 4.320 0.037 0.000 0.217 11 A C 2.246 179.786 177.584 -0.072 0.000 1.175 11 A CA 1.016 53.022 52.037 -0.051 0.000 0.627 11 A CB -0.547 18.418 19.000 -0.058 0.000 0.815 11 A HN 0.322 nan 8.150 nan 0.000 0.443 12 L N -0.224 120.923 121.223 -0.127 0.000 2.046 12 L HA -0.200 4.163 4.340 0.037 0.000 0.208 12 L C 2.232 179.063 176.870 -0.065 0.000 1.077 12 L CA 1.258 55.965 54.840 -0.221 0.000 0.747 12 L CB -0.624 41.135 42.059 -0.501 0.000 0.896 12 L HN 0.394 nan 8.230 nan 0.000 0.432 13 N N 0.268 118.995 118.700 0.045 0.000 2.244 13 N HA -0.032 4.730 4.740 0.037 0.000 0.183 13 N C 0.986 176.532 175.510 0.060 0.000 1.016 13 N CA 0.872 53.997 53.050 0.126 0.000 0.866 13 N CB -0.232 38.325 38.487 0.115 0.000 0.980 13 N HN 0.262 nan 8.380 nan 0.000 0.430 17 E N 0.873 121.095 120.200 0.036 0.000 2.338 17 E HA 0.468 4.840 4.350 0.037 0.000 0.272 17 E C 1.202 177.817 176.600 0.025 0.000 1.029 17 E CA 0.843 57.264 56.400 0.035 0.000 0.872 17 E CB 1.206 30.921 29.700 0.026 0.000 1.015 17 E HN 0.922 nan 8.360 nan 0.000 0.417 18 G N 3.123 111.942 108.800 0.032 0.000 2.195 18 G HA2 -0.275 3.707 3.960 0.037 0.000 0.246 18 G HA3 -0.275 3.707 3.960 0.037 0.000 0.246 18 G C 0.197 175.099 174.900 0.003 0.000 0.984 18 G CA 0.427 45.535 45.100 0.014 0.000 0.633 18 G HN 0.622 nan 8.290 nan 0.000 0.525 22 G N -0.263 108.586 108.800 0.081 0.000 2.403 22 G HA2 -0.221 3.762 3.960 0.037 0.000 0.216 22 G HA3 -0.221 3.762 3.960 0.037 0.000 0.216 22 G C 1.316 176.273 174.900 0.095 0.000 1.154 22 G CA 1.263 46.407 45.100 0.073 0.000 0.784 22 G HN 0.422 nan 8.290 nan 0.000 0.538 23 F N 1.397 121.335 119.950 -0.020 0.000 2.120 23 F HA 0.004 4.553 4.527 0.037 0.000 0.300 23 F C 2.082 177.865 175.800 -0.028 0.000 1.095 23 F CA 1.164 59.150 58.000 -0.023 0.000 1.249 23 F CB -0.058 38.926 39.000 -0.026 0.000 0.995 23 F HN 0.033 nan 8.300 nan 0.000 0.480 24 L N -0.171 121.003 121.223 -0.081 0.000 2.592 24 L HA 0.078 4.440 4.340 0.037 0.000 0.227 24 L C 0.354 177.142 176.870 -0.138 0.000 1.127 24 L CA 0.615 55.348 54.840 -0.179 0.000 0.884 24 L CB -0.721 41.299 42.059 -0.065 0.000 1.065 24 L HN 0.107 nan 8.230 nan 0.000 0.457 25 D N 1.142 121.481 120.400 -0.101 0.000 2.723 25 D HA -0.227 4.436 4.640 0.037 0.000 0.236 25 D C -0.021 176.229 176.300 -0.084 0.000 1.138 25 D CA 0.436 54.388 54.000 -0.079 0.000 0.676 25 D CB -1.002 39.744 40.800 -0.091 0.000 1.069 25 D HN 0.270 nan 8.370 nan 0.000 0.430 26 I N 0.974 121.489 120.570 -0.092 0.000 2.452 26 I HA 0.154 4.346 4.170 0.037 0.000 0.287 26 I C 0.960 176.962 176.117 -0.191 0.000 1.079 26 I CA 0.177 61.380 61.300 -0.162 0.000 1.387 26 I CB 0.598 38.486 38.000 -0.187 0.000 1.404 26 I HN -0.017 nan 8.210 nan 0.000 0.522 27 R N 6.197 126.566 120.500 -0.219 0.000 2.480 27 R HA 0.444 4.806 4.340 0.037 0.000 0.306 27 R C -1.257 174.910 176.300 -0.221 0.000 0.958 27 R CA -0.787 55.225 56.100 -0.147 0.000 0.861 27 R CB 1.666 31.936 30.300 -0.049 0.000 1.171 27 R HN 0.310 nan 8.270 nan 0.000 0.445 28 F N 1.748 121.688 119.950 -0.016 0.000 2.456 28 F HA 0.100 4.651 4.527 0.039 0.000 0.358 28 F C 1.397 177.196 175.800 -0.001 0.000 1.095 28 F CA 0.290 58.279 58.000 -0.018 0.000 1.216 28 F CB 0.926 39.894 39.000 -0.053 0.000 1.125 28 F HN 0.535 nan 8.300 nan 0.000 0.549 29 E N 0.586 120.881 120.200 0.158 0.000 2.572 29 E HA 0.045 4.418 4.350 0.037 0.000 0.220 29 E C -0.330 176.391 176.600 0.202 0.000 0.945 29 E CA 0.009 56.490 56.400 0.135 0.000 1.070 29 E CB 0.805 30.556 29.700 0.086 0.000 1.090 29 E HN 0.496 nan 8.360 nan 0.000 0.506 30 H N 0.200 119.323 119.070 0.089 0.000 3.129 30 H HA 0.325 4.904 4.556 0.039 0.000 0.342 30 H C -1.737 173.636 175.328 0.075 0.000 1.092 30 H CA -0.487 55.605 56.048 0.073 0.000 1.310 30 H CB 1.058 30.864 29.762 0.075 0.000 1.932 30 H HN -0.054 nan 8.280 nan 0.000 0.507 31 I N 4.626 124.819 120.570 -0.629 0.000 2.411 31 I HA 0.352 4.545 4.170 0.037 0.000 0.284 31 I C 0.839 176.626 176.117 -0.550 0.000 1.012 31 I CA -0.522 60.483 61.300 -0.491 0.000 1.119 31 I CB 1.658 39.410 38.000 -0.413 0.000 1.261 31 I HN 0.593 nan 8.210 nan 0.000 0.448 32 G N 3.271 111.932 108.800 -0.231 0.000 2.583 32 G HA2 0.183 4.165 3.960 0.037 0.000 0.280 32 G HA3 0.183 4.165 3.960 0.037 0.000 0.280 32 G C 0.275 175.378 174.900 0.339 0.000 1.376 32 G CA -0.175 44.980 45.100 0.092 0.000 1.043 32 G HN 0.516 nan 8.290 nan 0.000 0.538 33 D N -0.119 120.411 120.400 0.217 0.000 2.178 33 D HA -0.029 4.633 4.640 0.037 0.000 0.202 33 D C 0.865 177.119 176.300 -0.076 0.000 0.974 33 D CA 1.613 55.675 54.000 0.104 0.000 0.841 33 D CB 0.245 41.076 40.800 0.052 0.000 0.953 33 D HN 0.520 nan 8.370 nan 0.000 0.478 34 D N -1.321 119.082 120.400 0.005 0.000 2.881 34 D HA 0.061 4.724 4.640 0.037 0.000 0.325 34 D C -0.580 175.802 176.300 0.136 0.000 1.621 34 D CA -0.286 53.631 54.000 -0.139 0.000 0.785 34 D CB -0.201 40.524 40.800 -0.125 0.000 1.233 34 D HN -0.206 nan 8.370 nan 0.000 0.447 35 T N 0.331 115.113 114.554 0.379 0.000 2.916 35 T HA 0.591 4.963 4.350 0.037 0.000 0.305 35 T C -1.528 173.474 174.700 0.502 0.000 1.119 35 T CA -0.666 61.698 62.100 0.441 0.000 1.008 35 T CB 2.312 71.392 68.868 0.353 0.000 1.129 35 T HN 0.106 nan 8.240 nan 0.000 0.480 36 L N 1.976 123.440 121.223 0.401 0.000 2.408 36 L HA 0.696 5.058 4.340 0.037 0.000 0.268 36 L C -1.154 175.872 176.870 0.259 0.000 0.986 36 L CA -0.266 54.726 54.840 0.253 0.000 0.820 36 L CB 1.851 43.992 42.059 0.138 0.000 1.303 36 L HN 0.711 nan 8.230 nan 0.000 0.411 37 E N 3.266 123.624 120.200 0.263 0.000 2.317 37 E HA 0.878 5.251 4.350 0.037 0.000 0.270 37 E C -1.458 175.219 176.600 0.129 0.000 0.885 37 E CA -1.041 55.486 56.400 0.212 0.000 0.760 37 E CB 2.267 32.111 29.700 0.241 0.000 1.227 37 E HN 0.756 nan 8.360 nan 0.000 0.434 38 A N 1.208 124.021 122.820 -0.011 0.000 2.572 38 A HA 0.735 5.077 4.320 0.037 0.000 0.295 38 A C -0.472 177.035 177.584 -0.130 0.000 1.072 38 A CA -0.678 51.238 52.037 -0.202 0.000 0.691 38 A CB 1.664 20.259 19.000 -0.676 0.000 1.291 38 A HN 0.580 nan 8.150 nan 0.000 0.404 42 V N 2.310 122.210 119.914 -0.024 0.000 2.259 42 V HA 0.413 4.556 4.120 0.037 0.000 0.267 42 V C 0.037 176.117 176.094 -0.023 0.000 1.051 42 V CA 0.174 62.465 62.300 -0.015 0.000 0.830 42 V CB 0.184 32.007 31.823 -0.000 0.000 1.080 42 V HN 0.839 nan 8.190 nan 0.000 0.467 43 D N 2.136 122.513 120.400 -0.038 0.000 2.904 43 D HA 0.244 4.907 4.640 0.037 0.000 0.290 43 D C 1.440 177.710 176.300 -0.050 0.000 1.180 43 D CA 0.183 54.157 54.000 -0.044 0.000 1.065 43 D CB 0.528 41.292 40.800 -0.060 0.000 1.386 43 D HN 0.191 nan 8.370 nan 0.000 0.599 44 S N -0.735 114.930 115.700 -0.058 0.000 2.402 44 S HA -0.229 4.264 4.470 0.037 0.000 0.233 44 S C 1.493 176.051 174.600 -0.069 0.000 1.030 44 S CA 0.937 59.103 58.200 -0.056 0.000 1.003 44 S CB -0.559 62.609 63.200 -0.053 0.000 0.813 44 S HN 0.475 nan 8.310 nan 0.000 0.477 45 R N 0.951 121.379 120.500 -0.120 0.000 2.310 45 R HA 0.111 4.473 4.340 0.037 0.000 0.202 45 R C 1.278 177.519 176.300 -0.099 0.000 0.933 45 R CA 1.176 57.181 56.100 -0.158 0.000 1.054 45 R CB -0.005 30.059 30.300 -0.393 0.000 0.985 45 R HN 0.775 nan 8.270 nan 0.000 0.489 46 T N -3.464 111.052 114.554 -0.064 0.000 3.144 46 T HA 0.274 4.647 4.350 0.037 0.000 0.290 46 T C 0.279 174.998 174.700 0.031 0.000 0.966 46 T CA -0.512 61.572 62.100 -0.026 0.000 0.907 46 T CB 0.494 69.341 68.868 -0.036 0.000 1.152 46 T HN -0.141 nan 8.240 nan 0.000 0.532 47 K N 2.051 122.465 120.400 0.022 0.000 2.095 47 K HA 0.493 4.835 4.320 0.037 0.000 0.252 47 K C 0.333 176.962 176.600 0.048 0.000 0.977 47 K CA -0.846 55.461 56.287 0.034 0.000 0.900 47 K CB 1.492 33.993 32.500 0.001 0.000 1.060 47 K HN 0.490 nan 8.250 nan 0.000 0.449 48 Q N 1.034 120.841 119.800 0.011 0.000 2.222 48 Q HA 0.254 4.617 4.340 0.037 0.000 0.211 48 Q C -2.054 173.842 176.000 -0.173 0.000 1.013 48 Q CA -1.610 54.154 55.803 -0.066 0.000 0.993 48 Q CB 0.234 28.897 28.738 -0.125 0.000 1.151 48 Q HN 0.184 nan 8.270 nan 0.000 0.544 49 P HA -0.062 nan 4.420 nan 0.000 0.234 49 P C -0.627 176.219 177.300 -0.758 0.000 1.162 49 P CA 1.180 63.911 63.100 -0.616 0.000 0.759 49 P CB -0.006 31.192 31.700 -0.837 0.000 0.813 50 F N -2.772 117.167 119.950 -0.018 0.000 2.698 50 F HA 0.420 4.970 4.527 0.038 0.000 0.304 50 F C 1.640 177.430 175.800 -0.016 0.000 1.108 50 F CA -0.046 57.943 58.000 -0.018 0.000 1.263 50 F CB 0.242 39.227 39.000 -0.026 0.000 1.013 50 F HN -0.072 nan 8.300 nan 0.000 0.532 51 G N 0.858 109.705 108.800 0.079 0.000 2.175 51 G HA2 -0.265 3.717 3.960 0.037 0.000 0.244 51 G HA3 -0.265 3.717 3.960 0.037 0.000 0.244 51 G C 0.061 174.990 174.900 0.048 0.000 0.982 51 G CA -0.255 44.878 45.100 0.056 0.000 0.641 51 G HN 0.239 nan 8.290 nan 0.000 0.527 52 L N 0.610 121.869 121.223 0.059 0.000 2.360 52 L HA 0.578 4.941 4.340 0.037 0.000 0.271 52 L C 1.220 178.104 176.870 0.024 0.000 1.057 52 L CA -1.085 53.778 54.840 0.038 0.000 0.803 52 L CB 1.433 43.516 42.059 0.040 0.000 1.207 52 L HN 0.114 nan 8.230 nan 0.000 0.445 53 L N 2.612 123.848 121.223 0.022 0.000 2.499 53 L HA 0.013 4.375 4.340 0.037 0.000 0.273 53 L C 0.349 177.245 176.870 0.043 0.000 1.195 53 L CA -0.065 54.796 54.840 0.035 0.000 0.882 53 L CB 0.220 42.298 42.059 0.031 0.000 1.133 53 L HN 0.559 nan 8.230 nan 0.000 0.483 54 H N 4.046 123.097 119.070 -0.033 0.000 2.848 54 H HA 0.014 4.593 4.556 0.038 0.000 0.317 54 H C 1.038 176.330 175.328 -0.060 0.000 1.046 54 H CA 0.581 56.602 56.048 -0.046 0.000 1.470 54 H CB 1.686 31.429 29.762 -0.032 0.000 1.483 54 H HN 0.842 nan 8.280 nan 0.000 0.548 55 G N 3.544 112.349 108.800 0.009 0.000 2.485 55 G HA2 -0.285 3.697 3.960 0.037 0.000 0.221 55 G HA3 -0.285 3.697 3.960 0.037 0.000 0.221 55 G C 1.642 176.685 174.900 0.238 0.000 1.115 55 G CA 0.635 45.673 45.100 -0.103 0.000 0.751 55 G HN 0.710 nan 8.290 nan 0.000 0.567 56 G N 0.805 109.887 108.800 0.469 0.000 2.422 56 G HA2 0.109 4.091 3.960 0.037 0.000 0.218 56 G HA3 0.109 4.091 3.960 0.037 0.000 0.218 56 G C 1.977 176.906 174.900 0.049 0.000 1.140 56 G CA 1.322 46.525 45.100 0.172 0.000 0.775 56 G HN 0.608 nan 8.290 nan 0.000 0.545 57 A N 0.834 123.675 122.820 0.036 0.000 1.930 57 A HA 0.059 4.402 4.320 0.037 0.000 0.217 57 A C 2.669 180.275 177.584 0.037 0.000 1.175 57 A CA 2.087 54.128 52.037 0.006 0.000 0.627 57 A CB -0.501 18.502 19.000 0.006 0.000 0.815 57 A HN 0.284 nan 8.150 nan 0.000 0.443 58 S N -0.361 115.388 115.700 0.082 0.000 2.382 58 S HA -0.117 4.376 4.470 0.037 0.000 0.228 58 S C 1.820 176.458 174.600 0.062 0.000 1.027 58 S CA 1.439 59.684 58.200 0.075 0.000 0.991 58 S CB -0.341 62.937 63.200 0.130 0.000 0.823 58 S HN 0.361 nan 8.310 nan 0.000 0.469 59 V N 1.219 121.189 119.914 0.093 0.000 2.453 59 V HA -0.079 4.064 4.120 0.037 0.000 0.247 59 V C 2.258 178.372 176.094 0.033 0.000 1.048 59 V CA 1.055 63.392 62.300 0.062 0.000 1.049 59 V CB -0.671 31.203 31.823 0.086 0.000 0.672 59 V HN 0.324 nan 8.190 nan 0.000 0.457 60 V N -0.012 119.917 119.914 0.024 0.000 2.343 60 V HA -0.250 3.892 4.120 0.037 0.000 0.247 60 V C 2.406 178.498 176.094 -0.004 0.000 1.051 60 V CA 2.150 64.454 62.300 0.007 0.000 1.036 60 V CB -0.570 31.252 31.823 -0.003 0.000 0.654 60 V HN 0.525 nan 8.190 nan 0.000 0.451 61 L N 0.870 122.085 121.223 -0.013 0.000 2.012 61 L HA -0.115 4.248 4.340 0.037 0.000 0.210 61 L C 2.442 179.295 176.870 -0.028 0.000 1.073 61 L CA 2.475 57.290 54.840 -0.041 0.000 0.748 61 L CB -1.007 41.027 42.059 -0.042 0.000 0.891 61 L HN 0.220 nan 8.230 nan 0.000 0.431 62 A N -0.789 122.029 122.820 -0.004 0.000 1.858 62 A HA -0.284 4.059 4.320 0.037 0.000 0.216 62 A C 2.344 179.938 177.584 0.017 0.000 1.190 62 A CA 1.875 53.918 52.037 0.010 0.000 0.617 62 A CB -0.858 18.150 19.000 0.013 0.000 0.827 62 A HN 0.607 nan 8.150 nan 0.000 0.443 63 E N -0.233 119.979 120.200 0.020 0.000 2.110 63 E HA -0.129 4.243 4.350 0.037 0.000 0.193 63 E C 2.166 178.774 176.600 0.014 0.000 0.988 63 E CA 1.239 57.653 56.400 0.023 0.000 0.804 63 E CB -0.057 29.659 29.700 0.027 0.000 0.745 63 E HN 0.583 nan 8.360 nan 0.000 0.458 64 S N 0.378 116.089 115.700 0.018 0.000 2.348 64 S HA -0.146 4.346 4.470 0.037 0.000 0.221 64 S C 1.939 176.603 174.600 0.107 0.000 1.033 64 S CA 1.212 59.443 58.200 0.052 0.000 1.010 64 S CB -0.221 62.998 63.200 0.031 0.000 0.891 64 S HN 0.298 nan 8.310 nan 0.000 0.442 65 I N 1.459 122.072 120.570 0.072 0.000 2.179 65 I HA -0.120 4.072 4.170 0.037 0.000 0.242 65 I C 2.758 178.848 176.117 -0.045 0.000 1.088 65 I CA 1.225 62.604 61.300 0.131 0.000 1.357 65 I CB -1.022 37.018 38.000 0.066 0.000 1.051 65 I HN 0.371 nan 8.210 nan 0.000 0.409 66 G N 0.843 109.578 108.800 -0.109 0.000 2.418 66 G HA2 -0.275 3.707 3.960 0.037 0.000 0.217 66 G HA3 -0.275 3.707 3.960 0.037 0.000 0.217 66 G C 1.823 176.454 174.900 -0.447 0.000 1.158 66 G CA 1.162 46.060 45.100 -0.336 0.000 0.771 66 G HN 0.514 nan 8.290 nan 0.000 0.545 67 S N 0.738 116.338 115.700 -0.166 0.000 2.383 67 S HA -0.127 4.365 4.470 0.037 0.000 0.227 67 S C 2.488 177.039 174.600 -0.082 0.000 1.026 67 S CA 1.747 59.894 58.200 -0.089 0.000 0.981 67 S CB -0.711 62.475 63.200 -0.023 0.000 0.818 67 S HN 0.688 nan 8.310 nan 0.000 0.472 68 V N 0.445 120.304 119.914 -0.092 0.000 2.453 68 V HA 0.161 4.303 4.120 0.037 0.000 0.247 68 V C 2.752 178.768 176.094 -0.129 0.000 1.048 68 V CA 1.179 63.428 62.300 -0.086 0.000 1.049 68 V CB -1.728 29.974 31.823 -0.201 0.000 0.672 68 V HN 0.532 nan 8.190 nan 0.000 0.457 69 A N 1.550 124.185 122.820 -0.307 0.000 1.877 69 A HA 0.053 4.396 4.320 0.037 0.000 0.216 69 A C 2.410 179.860 177.584 -0.223 0.000 1.186 69 A CA 2.037 53.844 52.037 -0.383 0.000 0.620 69 A CB -1.549 16.925 19.000 -0.878 0.000 0.822 69 A HN 0.689 nan 8.150 nan 0.000 0.443 70 G N -1.579 106.998 108.800 -0.371 0.000 2.418 70 G HA2 -0.288 3.695 3.960 0.037 0.000 0.217 70 G HA3 -0.288 3.695 3.960 0.037 0.000 0.217 70 G C 1.552 176.616 174.900 0.273 0.000 1.158 70 G CA 1.316 46.583 45.100 0.278 0.000 0.771 70 G HN 0.595 nan 8.290 nan 0.000 0.545 71 Y N 0.919 121.238 120.300 0.032 0.000 2.128 71 Y HA -0.090 4.462 4.550 0.003 0.000 0.284 71 Y C 2.354 178.285 175.900 0.052 0.000 1.154 71 Y CA 1.113 59.226 58.100 0.022 0.000 1.149 71 Y CB -0.407 38.025 38.460 -0.048 0.000 0.976 71 Y HN 0.079 nan 8.280 nan 0.000 0.505 72 L N -0.494 120.694 121.223 -0.058 0.000 2.450 72 L HA -0.195 4.168 4.340 0.037 0.000 0.224 72 L C 1.998 178.976 176.870 0.180 0.000 1.149 72 L CA 1.089 55.881 54.840 -0.081 0.000 0.816 72 L CB -1.202 40.790 42.059 -0.111 0.000 0.932 72 L HN 0.437 nan 8.230 nan 0.000 0.449 73 C N -1.497 117.949 119.300 0.244 0.000 2.791 73 C HA 0.203 4.685 4.460 0.037 0.000 0.270 73 C C 1.539 176.578 174.990 0.081 0.000 1.257 73 C CA 0.284 59.434 59.018 0.220 0.000 1.699 73 C CB -1.192 26.729 27.740 0.302 0.000 1.904 73 C HN 0.601 nan 8.230 nan 0.000 0.603 74 T N -0.683 113.876 114.554 0.008 0.000 2.870 74 T HA 0.680 5.052 4.350 0.037 0.000 0.277 74 T C -0.806 173.841 174.700 -0.088 0.000 1.000 74 T CA -0.435 61.651 62.100 -0.023 0.000 0.982 74 T CB 1.612 70.484 68.868 0.006 0.000 1.249 74 T HN 0.563 nan 8.240 nan 0.000 0.589 75 E N -1.236 118.925 120.200 -0.064 0.000 2.413 75 E HA 0.579 4.951 4.350 0.037 0.000 0.277 75 E C 0.567 177.144 176.600 -0.039 0.000 0.958 75 E CA -0.973 55.384 56.400 -0.072 0.000 0.779 75 E CB 0.973 30.646 29.700 -0.044 0.000 1.278 75 E HN 1.148 nan 8.360 nan 0.000 0.456 76 G N 1.989 110.768 108.800 -0.035 0.000 2.651 76 G HA2 -0.402 3.581 3.960 0.037 0.000 0.315 76 G HA3 -0.402 3.581 3.960 0.037 0.000 0.315 76 G C 0.739 175.654 174.900 0.026 0.000 1.258 76 G CA 0.649 45.746 45.100 -0.004 0.000 1.002 76 G HN 0.666 nan 8.290 nan 0.000 0.551 77 E N 1.864 122.080 120.200 0.027 0.000 2.338 77 E HA -0.031 4.341 4.350 0.037 0.000 0.197 77 E C 1.621 178.254 176.600 0.054 0.000 1.007 77 E CA 0.848 57.272 56.400 0.039 0.000 0.849 77 E CB -0.150 29.564 29.700 0.024 0.000 0.774 77 E HN 0.700 nan 8.360 nan 0.000 0.506 78 Q N 0.934 120.763 119.800 0.048 0.000 2.395 78 Q HA 0.153 4.516 4.340 0.037 0.000 0.271 78 Q C 0.188 176.261 176.000 0.122 0.000 1.026 78 Q CA 0.772 56.611 55.803 0.059 0.000 0.900 78 Q CB 0.877 29.636 28.738 0.036 0.000 1.266 78 Q HN -0.080 nan 8.270 nan 0.000 0.430 79 K N 0.579 121.050 120.400 0.117 0.000 2.433 79 K HA 0.627 4.969 4.320 0.037 0.000 0.252 79 K C -1.647 175.034 176.600 0.135 0.000 1.015 79 K CA -0.726 55.657 56.287 0.160 0.000 0.860 79 K CB 1.958 34.508 32.500 0.083 0.000 1.359 79 K HN 0.391 nan 8.250 nan 0.000 0.452 80 V N 2.125 122.127 119.914 0.146 0.000 2.604 80 V HA 0.486 4.628 4.120 0.037 0.000 0.305 80 V C -0.959 175.185 176.094 0.083 0.000 1.043 80 V CA -0.822 61.555 62.300 0.129 0.000 0.888 80 V CB 1.782 33.714 31.823 0.182 0.000 0.995 80 V HN 0.508 nan 8.190 nan 0.000 0.429 81 V N 2.751 122.715 119.914 0.084 0.000 2.588 81 V HA 0.653 4.796 4.120 0.037 0.000 0.304 81 V C 0.622 176.771 176.094 0.091 0.000 1.042 81 V CA -0.584 61.756 62.300 0.068 0.000 0.877 81 V CB 2.068 33.924 31.823 0.055 0.000 0.996 81 V HN 0.972 nan 8.190 nan 0.000 0.425 82 G N 2.820 111.667 108.800 0.078 0.000 2.358 82 G HA2 0.410 4.393 3.960 0.037 0.000 0.273 82 G HA3 0.410 4.393 3.960 0.037 0.000 0.273 82 G C 0.329 175.280 174.900 0.085 0.000 1.215 82 G CA -0.115 45.039 45.100 0.091 0.000 0.910 82 G HN 0.535 nan 8.290 nan 0.000 0.467 83 L N 1.122 122.406 121.223 0.102 0.000 2.286 83 L HA 0.322 4.684 4.340 0.037 0.000 0.203 83 L C 1.029 177.939 176.870 0.067 0.000 1.068 83 L CA 1.108 56.000 54.840 0.086 0.000 0.811 83 L CB -0.178 41.944 42.059 0.105 0.000 0.989 83 L HN 0.695 nan 8.230 nan 0.000 0.467 84 E N -0.757 119.487 120.200 0.073 0.000 2.308 84 E HA 0.546 4.918 4.350 0.037 0.000 0.275 84 E C -1.495 175.144 176.600 0.064 0.000 0.890 84 E CA -0.432 56.002 56.400 0.057 0.000 0.754 84 E CB 2.042 31.768 29.700 0.044 0.000 1.207 84 E HN -0.044 nan 8.360 nan 0.000 0.426 85 I N 3.665 124.265 120.570 0.050 0.000 2.619 85 I HA 0.605 4.797 4.170 0.037 0.000 0.292 85 I C -2.049 174.086 176.117 0.030 0.000 1.100 85 I CA -0.355 60.974 61.300 0.048 0.000 1.043 85 I CB 1.840 39.869 38.000 0.048 0.000 1.239 85 I HN 0.738 nan 8.210 nan 0.000 0.420 86 N N 5.872 124.583 118.700 0.019 0.000 2.235 86 N HA 0.913 5.675 4.740 0.037 0.000 0.293 86 N C -1.697 173.792 175.510 -0.035 0.000 1.083 86 N CA -0.640 52.407 53.050 -0.004 0.000 0.801 86 N CB 2.268 40.754 38.487 -0.002 0.000 1.559 86 N HN 0.734 nan 8.380 nan 0.000 0.472 87 A N 1.143 123.911 122.820 -0.086 0.000 2.520 87 A HA 0.603 4.945 4.320 0.037 0.000 0.298 87 A C -1.552 175.863 177.584 -0.282 0.000 1.051 87 A CA -0.911 51.019 52.037 -0.179 0.000 0.690 87 A CB 1.218 20.087 19.000 -0.218 0.000 1.281 87 A HN 0.706 nan 8.150 nan 0.000 0.402 88 N N 1.309 119.849 118.700 -0.266 0.000 2.417 88 N HA 0.332 5.094 4.740 0.037 0.000 0.274 88 N C -1.422 173.927 175.510 -0.268 0.000 0.987 88 N CA -0.172 52.745 53.050 -0.222 0.000 0.912 88 N CB 1.126 39.554 38.487 -0.099 0.000 1.177 88 N HN 0.733 nan 8.380 nan 0.000 0.490 89 H N 0.304 119.370 119.070 -0.008 0.000 2.652 89 H HA 0.127 4.706 4.556 0.037 0.000 0.298 89 H C 1.474 176.795 175.328 -0.012 0.000 1.076 89 H CA -0.550 55.492 56.048 -0.011 0.000 1.360 89 H CB 1.251 31.011 29.762 -0.003 0.000 1.421 89 H HN 0.356 nan 8.280 nan 0.000 0.464 90 V N 1.097 121.056 119.914 0.074 0.000 3.523 90 V HA 0.322 4.465 4.120 0.037 0.000 0.255 90 V C 0.724 176.843 176.094 0.042 0.000 1.226 90 V CA 0.174 62.499 62.300 0.041 0.000 1.092 90 V CB 0.206 32.035 31.823 0.010 0.000 0.817 90 V HN 0.586 nan 8.190 nan 0.000 0.458 91 R N 0.980 121.509 120.500 0.048 0.000 2.561 91 R HA 0.526 4.889 4.340 0.037 0.000 0.266 91 R C -0.933 175.391 176.300 0.039 0.000 1.091 91 R CA 0.331 56.454 56.100 0.038 0.000 0.927 91 R CB 2.171 32.492 30.300 0.035 0.000 1.240 91 R HN 0.491 nan 8.270 nan 0.000 0.449 92 S N 2.168 117.884 115.700 0.026 0.000 2.616 92 S HA 0.802 5.294 4.470 0.037 0.000 0.277 92 S C -0.162 174.452 174.600 0.024 0.000 1.234 92 S CA -0.705 57.506 58.200 0.018 0.000 1.028 92 S CB 1.942 65.142 63.200 0.001 0.000 0.988 92 S HN 0.696 nan 8.310 nan 0.000 0.522 93 A N 1.147 123.982 122.820 0.024 0.000 2.337 93 A HA 0.723 5.065 4.320 0.037 0.000 0.331 93 A C 0.614 178.212 177.584 0.023 0.000 1.137 93 A CA -1.073 50.980 52.037 0.027 0.000 0.807 93 A CB 1.051 20.069 19.000 0.030 0.000 1.250 93 A HN 0.946 nan 8.150 nan 0.000 0.468 94 R N -0.143 120.370 120.500 0.022 0.000 2.394 94 R HA 0.202 4.564 4.340 0.037 0.000 0.220 94 R C -0.067 176.242 176.300 0.015 0.000 0.887 94 R CA 0.837 56.949 56.100 0.020 0.000 1.034 94 R CB 0.604 30.916 30.300 0.020 0.000 1.179 94 R HN 0.926 nan 8.270 nan 0.000 0.561 95 E N -1.156 119.053 120.200 0.014 0.000 2.442 95 E HA 0.481 4.853 4.350 0.037 0.000 0.278 95 E C -0.138 176.467 176.600 0.007 0.000 1.082 95 E CA -0.765 55.639 56.400 0.008 0.000 0.861 95 E CB 0.641 30.346 29.700 0.007 0.000 1.462 95 E HN 0.003 nan 8.360 nan 0.000 0.458 96 G N 0.592 109.393 108.800 0.002 0.000 2.547 96 G HA2 -0.283 3.700 3.960 0.037 0.000 0.271 96 G HA3 -0.283 3.700 3.960 0.037 0.000 0.271 96 G C -0.581 174.318 174.900 -0.002 0.000 1.209 96 G CA 0.363 45.464 45.100 0.001 0.000 0.959 96 G HN 0.648 nan 8.290 nan 0.000 0.563 97 R N -0.799 119.703 120.500 0.003 0.000 2.807 97 R HA 0.650 5.013 4.340 0.037 0.000 0.276 97 R C -0.028 176.282 176.300 0.017 0.000 0.979 97 R CA -0.385 55.715 56.100 0.000 0.000 0.928 97 R CB 2.364 32.659 30.300 -0.008 0.000 1.191 97 R HN 1.075 nan 8.270 nan 0.000 0.471 98 V N -1.064 118.860 119.914 0.017 0.000 2.850 98 V HA 0.668 4.810 4.120 0.037 0.000 0.315 98 V C -0.318 175.803 176.094 0.045 0.000 1.064 98 V CA -0.998 61.328 62.300 0.042 0.000 0.979 98 V CB 1.846 33.689 31.823 0.033 0.000 1.039 98 V HN 0.743 nan 8.190 nan 0.000 0.452 99 R N 1.409 121.968 120.500 0.099 0.000 2.513 99 R HA 0.667 5.029 4.340 0.037 0.000 0.301 99 R C -0.154 176.236 176.300 0.151 0.000 0.968 99 R CA -0.193 55.971 56.100 0.108 0.000 0.872 99 R CB 1.784 32.159 30.300 0.126 0.000 1.177 99 R HN 1.193 nan 8.270 nan 0.000 0.444 100 G N 2.346 111.195 108.800 0.082 0.000 2.332 100 G HA2 0.459 4.441 3.960 0.037 0.000 0.310 100 G HA3 0.459 4.441 3.960 0.037 0.000 0.310 100 G C -1.015 173.970 174.900 0.142 0.000 1.123 100 G CA -0.375 44.773 45.100 0.080 0.000 0.873 100 G HN 0.372 nan 8.290 nan 0.000 0.460 101 V N 2.172 122.205 119.914 0.198 0.000 2.350 101 V HA 0.307 4.450 4.120 0.037 0.000 0.285 101 V C -0.141 176.085 176.094 0.219 0.000 1.014 101 V CA -1.006 61.438 62.300 0.240 0.000 0.831 101 V CB 1.122 33.140 31.823 0.326 0.000 1.000 101 V HN 0.867 nan 8.190 nan 0.000 0.433 102 C N 6.786 126.224 119.300 0.230 0.000 2.303 102 C HA 0.756 5.238 4.460 0.037 0.000 0.326 102 C C -0.126 175.085 174.990 0.367 0.000 1.285 102 C CA -0.546 58.631 59.018 0.265 0.000 1.675 102 C CB 0.238 28.093 27.740 0.191 0.000 2.289 102 C HN 1.013 nan 8.230 nan 0.000 0.512 103 K N 7.444 128.082 120.400 0.397 0.000 2.426 103 K HA 0.676 5.018 4.320 0.037 0.000 0.251 103 K C -2.936 173.872 176.600 0.345 0.000 0.941 103 K CA -1.363 55.142 56.287 0.364 0.000 0.808 103 K CB 2.511 35.139 32.500 0.213 0.000 1.265 103 K HN 0.505 nan 8.250 nan 0.000 0.432 104 P HA 0.157 nan 4.420 nan 0.000 0.284 104 P C -0.133 177.031 177.300 -0.227 0.000 1.253 104 P CA -0.366 62.489 63.100 -0.408 0.000 0.800 104 P CB 1.235 32.491 31.700 -0.740 0.000 0.961 105 L N 1.222 122.300 121.223 -0.241 0.000 2.537 105 L HA 0.253 4.616 4.340 0.037 0.000 0.224 105 L C 0.640 177.474 176.870 -0.059 0.000 1.065 105 L CA 0.472 55.253 54.840 -0.098 0.000 0.860 105 L CB -0.083 41.953 42.059 -0.039 0.000 1.086 105 L HN 0.545 nan 8.230 nan 0.000 0.482 106 H N -0.153 118.743 119.070 -0.290 0.000 3.137 106 H HA 0.460 5.039 4.556 0.038 0.000 0.336 106 H C -1.686 173.459 175.328 -0.305 0.000 1.055 106 H CA -0.634 55.274 56.048 -0.233 0.000 1.349 106 H CB 0.885 30.561 29.762 -0.143 0.000 1.939 106 H HN -0.139 nan 8.280 nan 0.000 0.487 107 L N 5.366 126.123 121.223 -0.777 0.000 2.345 107 L HA 0.658 5.021 4.340 0.037 0.000 0.274 107 L C 0.688 177.168 176.870 -0.650 0.000 0.999 107 L CA -0.448 54.019 54.840 -0.621 0.000 0.849 107 L CB 1.602 43.416 42.059 -0.408 0.000 1.220 107 L HN 0.778 nan 8.230 nan 0.000 0.422 108 G N 0.215 108.684 108.800 -0.551 0.000 2.601 108 G HA2 0.381 4.364 3.960 0.037 0.000 0.317 108 G HA3 0.381 4.364 3.960 0.037 0.000 0.317 108 G C 0.726 175.561 174.900 -0.108 0.000 1.246 108 G CA 0.021 44.965 45.100 -0.260 0.000 1.012 108 G HN 0.544 nan 8.290 nan 0.000 0.494 109 S N -1.454 114.219 115.700 -0.046 0.000 2.527 109 S HA 0.048 4.540 4.470 0.037 0.000 0.222 109 S C 1.644 176.208 174.600 -0.060 0.000 0.985 109 S CA 0.355 58.531 58.200 -0.041 0.000 0.921 109 S CB 0.083 63.269 63.200 -0.022 0.000 0.772 109 S HN 0.548 nan 8.310 nan 0.000 0.529 110 R N -0.515 119.934 120.500 -0.086 0.000 2.507 110 R HA 0.364 4.727 4.340 0.037 0.000 0.230 110 R C -0.209 175.756 176.300 -0.558 0.000 0.897 110 R CA 0.024 55.959 56.100 -0.276 0.000 1.006 110 R CB 0.486 30.631 30.300 -0.258 0.000 1.341 110 R HN 0.407 nan 8.270 nan 0.000 0.604 111 H N 0.189 119.289 119.070 0.049 0.000 2.980 111 H HA 0.416 5.000 4.556 0.047 0.000 0.367 111 H C -0.908 174.437 175.328 0.028 0.000 1.206 111 H CA -0.643 55.449 56.048 0.072 0.000 1.126 111 H CB 2.054 31.877 29.762 0.102 0.000 1.838 111 H HN -0.076 nan 8.280 nan 0.000 0.552 112 Q N 0.605 120.516 119.800 0.184 0.000 2.456 112 Q HA 0.620 4.982 4.340 0.037 0.000 0.284 112 Q C -1.315 174.702 176.000 0.029 0.000 1.061 112 Q CA -1.024 54.777 55.803 -0.002 0.000 0.799 112 Q CB 3.718 32.478 28.738 0.037 0.000 1.445 112 Q HN 0.236 nan 8.270 nan 0.000 0.411 113 V N 0.922 120.725 119.914 -0.185 0.000 2.525 113 V HA 0.516 4.658 4.120 0.037 0.000 0.299 113 V C -1.538 174.397 176.094 -0.264 0.000 1.034 113 V CA -0.761 61.498 62.300 -0.069 0.000 0.863 113 V CB 1.003 32.833 31.823 0.012 0.000 0.999 113 V HN 0.661 nan 8.190 nan 0.000 0.423 114 W N 2.191 123.541 121.300 0.083 0.000 2.761 114 W HA 0.712 5.389 4.660 0.029 0.000 0.340 114 W C -0.084 176.476 176.519 0.067 0.000 1.072 114 W CA -0.515 56.879 57.345 0.081 0.000 1.215 114 W CB 1.618 31.137 29.460 0.099 0.000 1.420 114 W HN 0.463 nan 8.180 nan 0.000 0.519 115 Q N 2.472 122.456 119.800 0.307 0.000 2.333 115 Q HA 0.581 4.943 4.340 0.037 0.000 0.268 115 Q C -1.488 174.629 176.000 0.194 0.000 1.007 115 Q CA -0.684 55.232 55.803 0.189 0.000 0.810 115 Q CB 1.081 29.894 28.738 0.125 0.000 1.264 115 Q HN 0.499 nan 8.270 nan 0.000 0.452 116 I N 3.572 124.221 120.570 0.132 0.000 2.389 116 I HA 0.283 4.476 4.170 0.037 0.000 0.288 116 I C -0.439 175.686 176.117 0.015 0.000 0.999 116 I CA -0.459 60.900 61.300 0.098 0.000 1.129 116 I CB 1.732 39.779 38.000 0.079 0.000 1.288 116 I HN 0.431 nan 8.210 nan 0.000 0.444 117 E N 6.873 127.073 120.200 -0.000 0.000 2.166 117 E HA 0.575 4.948 4.350 0.037 0.000 0.275 117 E C -0.709 175.697 176.600 -0.323 0.000 0.941 117 E CA -0.451 55.821 56.400 -0.214 0.000 0.784 117 E CB 2.553 32.147 29.700 -0.177 0.000 1.115 117 E HN 0.442 nan 8.360 nan 0.000 0.399 118 I N 3.378 123.654 120.570 -0.489 0.000 2.389 118 I HA 0.356 4.549 4.170 0.037 0.000 0.288 118 I C -0.636 175.202 176.117 -0.465 0.000 0.999 118 I CA -0.649 60.466 61.300 -0.307 0.000 1.129 118 I CB 0.668 38.594 38.000 -0.123 0.000 1.288 118 I HN 0.282 nan 8.210 nan 0.000 0.444 119 F N 2.990 122.954 119.950 0.023 0.000 2.556 119 F HA 0.426 4.976 4.527 0.037 0.000 0.327 119 F C 0.351 176.160 175.800 0.015 0.000 1.059 119 F CA -0.956 57.057 58.000 0.021 0.000 0.953 119 F CB 0.910 39.921 39.000 0.018 0.000 1.227 119 F HN 0.438 nan 8.300 nan 0.000 0.478 120 D N -0.797 119.729 120.400 0.210 0.000 2.451 120 D HA 0.108 4.771 4.640 0.037 0.000 0.259 120 D C 0.789 177.150 176.300 0.101 0.000 1.201 120 D CA -0.511 53.559 54.000 0.117 0.000 1.028 120 D CB 0.107 40.956 40.800 0.081 0.000 1.095 120 D HN 0.774 nan 8.370 nan 0.000 0.539 121 E N -0.637 119.599 120.200 0.060 0.000 2.401 121 E HA -0.221 4.151 4.350 0.037 0.000 0.199 121 E C 0.975 177.592 176.600 0.028 0.000 1.023 121 E CA 0.862 57.284 56.400 0.037 0.000 0.859 121 E CB -0.297 29.416 29.700 0.023 0.000 0.780 121 E HN 0.364 nan 8.360 nan 0.000 0.523 122 K N -0.132 120.292 120.400 0.040 0.000 2.374 122 K HA 0.114 4.456 4.320 0.037 0.000 0.196 122 K C 0.860 177.475 176.600 0.026 0.000 1.023 122 K CA 0.402 56.705 56.287 0.027 0.000 1.103 122 K CB 0.649 33.168 32.500 0.031 0.000 0.848 122 K HN 0.344 nan 8.250 nan 0.000 0.528 123 G N 2.114 110.939 108.800 0.042 0.000 2.179 123 G HA2 -0.311 3.672 3.960 0.037 0.000 0.260 123 G HA3 -0.311 3.672 3.960 0.037 0.000 0.260 123 G C -0.111 174.869 174.900 0.135 0.000 0.977 123 G CA -0.028 45.069 45.100 -0.004 0.000 0.641 123 G HN 0.278 nan 8.290 nan 0.000 0.533 124 R N -0.408 120.204 120.500 0.186 0.000 2.390 124 R HA 0.500 4.863 4.340 0.037 0.000 0.291 124 R C 0.419 176.910 176.300 0.318 0.000 1.070 124 R CA -0.805 55.424 56.100 0.216 0.000 1.014 124 R CB 0.933 31.303 30.300 0.117 0.000 1.007 124 R HN 0.223 nan 8.270 nan 0.000 0.466 125 L N 3.042 124.437 121.223 0.287 0.000 2.477 125 L HA 0.001 4.363 4.340 0.037 0.000 0.272 125 L C 0.076 176.923 176.870 -0.038 0.000 1.157 125 L CA 0.476 55.326 54.840 0.016 0.000 0.889 125 L CB 0.611 42.664 42.059 -0.009 0.000 1.158 125 L HN 0.780 nan 8.230 nan 0.000 0.473 126 C N 3.122 122.358 119.300 -0.107 0.000 2.563 126 C HA 0.336 4.819 4.460 0.037 0.000 0.346 126 C C 0.689 175.657 174.990 -0.037 0.000 1.334 126 C CA -0.374 58.624 59.018 -0.033 0.000 1.938 126 C CB -0.174 27.567 27.740 0.001 0.000 2.445 126 C HN 0.861 nan 8.230 nan 0.000 0.541 127 C N 0.705 119.934 119.300 -0.118 0.000 2.782 127 C HA 0.683 5.165 4.460 0.037 0.000 0.328 127 C C -0.675 174.210 174.990 -0.175 0.000 1.145 127 C CA -0.281 58.675 59.018 -0.103 0.000 1.358 127 C CB 0.802 28.525 27.740 -0.029 0.000 1.841 127 C HN 0.394 nan 8.230 nan 0.000 0.477 128 S N 3.428 119.037 115.700 -0.150 0.000 2.552 128 S HA 0.795 5.288 4.470 0.037 0.000 0.314 128 S C -0.681 173.863 174.600 -0.093 0.000 1.099 128 S CA -0.146 57.980 58.200 -0.125 0.000 1.070 128 S CB 1.301 64.444 63.200 -0.095 0.000 0.998 128 S HN 1.097 nan 8.310 nan 0.000 0.474 129 S N 3.305 118.973 115.700 -0.053 0.000 2.632 129 S HA 0.747 5.239 4.470 0.037 0.000 0.289 129 S C -1.146 173.471 174.600 0.029 0.000 1.115 129 S CA -0.836 57.350 58.200 -0.024 0.000 0.889 129 S CB 1.519 64.706 63.200 -0.021 0.000 1.116 129 S HN 0.853 nan 8.310 nan 0.000 0.486 130 R N 2.157 122.682 120.500 0.042 0.000 2.532 130 R HA 0.660 5.023 4.340 0.037 0.000 0.297 130 R C -2.126 174.235 176.300 0.103 0.000 0.984 130 R CA -0.697 55.452 56.100 0.081 0.000 0.884 130 R CB 1.321 31.654 30.300 0.055 0.000 1.182 130 R HN 0.564 nan 8.270 nan 0.000 0.442 131 L N 3.226 124.551 121.223 0.170 0.000 2.333 131 L HA 0.527 4.890 4.340 0.037 0.000 0.280 131 L C -1.178 175.831 176.870 0.232 0.000 1.004 131 L CA 0.100 55.052 54.840 0.187 0.000 0.820 131 L CB 2.335 44.515 42.059 0.202 0.000 1.247 131 L HN 0.629 nan 8.230 nan 0.000 0.416 132 T N 3.396 118.054 114.554 0.173 0.000 2.771 132 T HA 0.658 5.030 4.350 0.037 0.000 0.281 132 T C -0.090 174.732 174.700 0.203 0.000 0.982 132 T CA -0.301 61.903 62.100 0.173 0.000 0.978 132 T CB 1.041 69.972 68.868 0.105 0.000 0.930 132 T HN 0.805 nan 8.240 nan 0.000 0.447 133 T N -0.251 114.457 114.554 0.258 0.000 2.930 133 T HA 0.854 5.226 4.350 0.037 0.000 0.290 133 T C -0.735 174.126 174.700 0.269 0.000 1.052 133 T CA -1.076 61.173 62.100 0.247 0.000 1.017 133 T CB 1.855 70.889 68.868 0.278 0.000 1.137 133 T HN 0.652 nan 8.240 nan 0.000 0.511 134 A N 1.810 124.744 122.820 0.189 0.000 2.355 134 A HA 0.702 5.045 4.320 0.037 0.000 0.317 134 A C -0.436 177.154 177.584 0.010 0.000 1.094 134 A CA -0.967 51.116 52.037 0.076 0.000 0.764 134 A CB 0.638 19.699 19.000 0.101 0.000 1.230 134 A HN 0.783 nan 8.150 nan 0.000 0.448 135 I N 3.228 123.745 120.570 -0.088 0.000 2.325 135 I HA 0.346 4.539 4.170 0.037 0.000 0.291 135 I C -0.254 175.839 176.117 -0.040 0.000 1.019 135 I CA 0.126 61.410 61.300 -0.028 0.000 1.302 135 I CB 0.208 38.183 38.000 -0.041 0.000 1.401 135 I HN 0.508 nan 8.210 nan 0.000 0.485 136 L N 5.637 126.863 121.223 0.005 0.000 2.323 136 L HA 0.446 4.808 4.340 0.037 0.000 0.265 136 L C 0.437 177.318 176.870 0.017 0.000 1.012 136 L CA -0.623 54.220 54.840 0.004 0.000 0.820 136 L CB 2.125 44.193 42.059 0.015 0.000 1.334 136 L HN 0.311 nan 8.230 nan 0.000 0.427 137 L N 0.209 121.439 121.223 0.012 0.000 2.471 137 L HA 0.351 4.713 4.340 0.037 0.000 0.186 137 L C 0.885 177.766 176.870 0.018 0.000 1.191 137 L CA 1.118 55.967 54.840 0.016 0.000 0.835 137 L CB -0.231 41.834 42.059 0.009 0.000 1.092 137 L HN 0.795 nan 8.230 nan 0.000 0.495 138 E N 0.000 120.208 120.200 0.014 0.000 2.725 138 E HA 0.000 4.372 4.350 0.037 0.000 0.291 138 E CA 0.000 56.408 56.400 0.013 0.000 0.976 138 E CB 0.000 29.708 29.700 0.014 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440