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 1wlk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLPGTFFEVL KNEGVVAIAT QGEDGPHLVN TWNSYLKVLD GNRIVVPVGG DATA SEQUENCE MHKTEANVAR DERVLMTLGS RKVAGRNGPG TGFLIRGSAA FRTDGPEFEA DATA SEQUENCE IARFKWARAA LVITVVSAEQ TE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.051 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 L N 3.220 124.372 121.223 -0.118 0.000 2.525 2 L HA 0.280 4.620 4.340 -0.001 0.000 0.278 2 L C -1.818 175.034 176.870 -0.029 0.000 1.218 2 L CA -1.158 53.498 54.840 -0.307 0.000 0.878 2 L CB -0.114 41.462 42.059 -0.805 0.000 1.127 2 L HN 0.477 nan 8.230 nan 0.000 0.492 3 P HA 0.060 nan 4.420 nan 0.000 0.276 3 P C 0.603 178.047 177.300 0.240 0.000 1.252 3 P CA -0.385 62.772 63.100 0.095 0.000 0.802 3 P CB 0.921 32.680 31.700 0.098 0.000 1.035 4 G N 1.041 109.988 108.800 0.245 0.000 2.476 4 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.218 4 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.218 4 G C 1.325 176.388 174.900 0.271 0.000 1.164 4 G CA 1.309 46.572 45.100 0.271 0.000 0.768 4 G HN 0.527 nan 8.290 nan 0.000 0.560 5 T N 0.599 115.309 114.554 0.260 0.000 2.881 5 T HA -0.117 4.233 4.350 -0.001 0.000 0.270 5 T C 1.870 176.730 174.700 0.265 0.000 1.068 5 T CA 1.105 63.383 62.100 0.298 0.000 1.131 5 T CB -0.237 68.881 68.868 0.417 0.000 0.871 5 T HN 0.324 nan 8.240 nan 0.000 0.479 6 F N 1.169 121.019 119.950 -0.167 0.000 2.113 6 F HA -0.015 4.512 4.527 -0.001 0.000 0.297 6 F C 1.620 177.223 175.800 -0.329 0.000 1.103 6 F CA 1.102 58.739 58.000 -0.606 0.000 1.248 6 F CB -0.445 37.894 39.000 -1.102 0.000 0.999 6 F HN 0.077 nan 8.300 nan 0.000 0.475 7 F N 1.051 121.023 119.950 0.038 0.000 2.293 7 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 7 F C 2.364 178.119 175.800 -0.074 0.000 1.086 7 F CA 1.145 59.127 58.000 -0.029 0.000 1.375 7 F CB -0.630 38.419 39.000 0.082 0.000 1.045 7 F HN 0.001 nan 8.300 nan 0.000 0.516 8 E N 0.079 120.356 120.200 0.128 0.000 2.072 8 E HA -0.130 4.220 4.350 -0.001 0.000 0.191 8 E C 2.634 179.241 176.600 0.012 0.000 0.985 8 E CA 1.023 57.473 56.400 0.082 0.000 0.801 8 E CB -0.868 28.893 29.700 0.101 0.000 0.750 8 E HN 0.216 nan 8.360 nan 0.000 0.452 9 V N 1.380 121.267 119.914 -0.044 0.000 2.392 9 V HA -0.234 3.885 4.120 -0.001 0.000 0.249 9 V C 2.365 178.377 176.094 -0.137 0.000 1.059 9 V CA 1.182 63.433 62.300 -0.081 0.000 1.051 9 V CB -0.436 31.326 31.823 -0.103 0.000 0.658 9 V HN 0.160 nan 8.190 nan 0.000 0.455 10 L N -0.308 120.771 121.223 -0.240 0.000 2.353 10 L HA -0.097 4.242 4.340 -0.001 0.000 0.220 10 L C 2.061 178.912 176.870 -0.032 0.000 1.133 10 L CA 1.709 56.444 54.840 -0.175 0.000 0.798 10 L CB -0.721 41.211 42.059 -0.211 0.000 0.922 10 L HN 0.280 nan 8.230 nan 0.000 0.445 11 K N -0.739 119.658 120.400 -0.005 0.000 2.417 11 K HA 0.118 4.437 4.320 -0.001 0.000 0.196 11 K C -0.102 176.508 176.600 0.018 0.000 1.023 11 K CA -0.049 56.252 56.287 0.024 0.000 1.122 11 K CB 0.133 32.654 32.500 0.036 0.000 0.850 11 K HN 0.282 nan 8.250 nan 0.000 0.521 12 N N 1.258 119.962 118.700 0.008 0.000 2.238 12 N HA 0.091 4.831 4.740 -0.001 0.000 0.302 12 N C -0.992 174.529 175.510 0.018 0.000 1.072 12 N CA -0.491 52.566 53.050 0.012 0.000 0.792 12 N CB 2.159 40.652 38.487 0.010 0.000 1.425 12 N HN -0.025 nan 8.380 nan 0.000 0.478 13 E N 0.257 120.470 120.200 0.023 0.000 2.383 13 E HA 0.588 4.937 4.350 -0.001 0.000 0.264 13 E C -0.109 176.540 176.600 0.081 0.000 1.050 13 E CA 0.045 56.473 56.400 0.045 0.000 0.896 13 E CB 0.669 30.369 29.700 0.001 0.000 0.982 13 E HN 0.720 nan 8.360 nan 0.000 0.424 14 G N 0.585 109.478 108.800 0.155 0.000 2.441 14 G HA2 0.355 4.315 3.960 -0.001 0.000 0.294 14 G HA3 0.355 4.315 3.960 -0.001 0.000 0.294 14 G C -1.620 173.365 174.900 0.142 0.000 1.393 14 G CA -0.510 44.671 45.100 0.136 0.000 0.796 14 G HN 0.424 nan 8.290 nan 0.000 0.494 15 V N 0.632 120.544 119.914 -0.003 0.000 2.370 15 V HA 0.494 4.614 4.120 -0.001 0.000 0.279 15 V C 0.321 176.325 176.094 -0.150 0.000 1.029 15 V CA -0.579 61.607 62.300 -0.191 0.000 0.870 15 V CB 1.086 32.760 31.823 -0.248 0.000 0.984 15 V HN 0.589 nan 8.190 nan 0.000 0.451 16 V N 4.283 124.090 119.914 -0.178 0.000 2.567 16 V HA 0.778 4.898 4.120 -0.001 0.000 0.289 16 V C 0.494 176.507 176.094 -0.136 0.000 1.049 16 V CA -0.281 61.952 62.300 -0.113 0.000 0.969 16 V CB 1.616 33.392 31.823 -0.078 0.000 0.995 16 V HN 0.988 nan 8.190 nan 0.000 0.471 17 A N 5.676 128.443 122.820 -0.089 0.000 2.355 17 A HA 0.899 5.218 4.320 -0.001 0.000 0.317 17 A C -0.910 176.637 177.584 -0.062 0.000 1.094 17 A CA -0.541 51.439 52.037 -0.094 0.000 0.764 17 A CB 0.964 19.913 19.000 -0.086 0.000 1.230 17 A HN 0.740 nan 8.150 nan 0.000 0.448 18 I N 1.946 122.474 120.570 -0.070 0.000 2.439 18 I HA 0.530 4.699 4.170 -0.001 0.000 0.285 18 I C 0.321 176.413 176.117 -0.042 0.000 1.021 18 I CA -0.362 60.914 61.300 -0.040 0.000 1.091 18 I CB 1.951 39.935 38.000 -0.027 0.000 1.242 18 I HN 0.716 nan 8.210 nan 0.000 0.439 19 A N 4.594 127.402 122.820 -0.020 0.000 2.305 19 A HA 0.891 5.210 4.320 -0.001 0.000 0.322 19 A C -0.007 177.594 177.584 0.029 0.000 1.187 19 A CA -0.352 51.679 52.037 -0.010 0.000 0.825 19 A CB 0.974 19.967 19.000 -0.011 0.000 1.164 19 A HN 0.712 nan 8.150 nan 0.000 0.498 20 T N -0.532 114.057 114.554 0.060 0.000 2.864 20 T HA 0.619 4.969 4.350 -0.001 0.000 0.289 20 T C -0.599 174.150 174.700 0.081 0.000 1.082 20 T CA -0.750 61.399 62.100 0.083 0.000 1.009 20 T CB 1.427 70.369 68.868 0.123 0.000 1.234 20 T HN 0.558 nan 8.240 nan 0.000 0.526 21 Q N 0.330 120.170 119.800 0.066 0.000 2.331 21 Q HA 0.619 4.959 4.340 -0.001 0.000 0.257 21 Q C 0.046 176.075 176.000 0.048 0.000 0.957 21 Q CA -0.135 55.699 55.803 0.052 0.000 0.923 21 Q CB 0.666 29.426 28.738 0.036 0.000 1.212 21 Q HN 1.055 nan 8.270 nan 0.000 0.443 22 G N 2.505 111.332 108.800 0.046 0.000 2.511 22 G HA2 0.222 4.182 3.960 -0.001 0.000 0.316 22 G HA3 0.222 4.182 3.960 -0.001 0.000 0.316 22 G C -0.119 174.788 174.900 0.011 0.000 1.210 22 G CA -0.487 44.625 45.100 0.021 0.000 0.969 22 G HN 0.808 nan 8.290 nan 0.000 0.492 23 E N -0.525 119.674 120.200 -0.003 0.000 2.285 23 E HA -0.084 4.265 4.350 -0.001 0.000 0.194 23 E C 1.566 178.166 176.600 -0.000 0.000 0.997 23 E CA 1.117 57.516 56.400 -0.002 0.000 0.845 23 E CB 0.256 29.951 29.700 -0.009 0.000 0.782 23 E HN 0.715 nan 8.360 nan 0.000 0.491 24 D N -0.565 119.835 120.400 -0.001 0.000 2.301 24 D HA 0.049 4.689 4.640 -0.001 0.000 0.206 24 D C 1.103 177.410 176.300 0.012 0.000 0.979 24 D CA 0.744 54.746 54.000 0.003 0.000 0.874 24 D CB 0.836 41.635 40.800 -0.002 0.000 0.968 24 D HN 0.125 nan 8.370 nan 0.000 0.510 25 G N 0.375 109.187 108.800 0.020 0.000 2.344 25 G HA2 0.269 4.229 3.960 -0.001 0.000 0.282 25 G HA3 0.269 4.229 3.960 -0.001 0.000 0.282 25 G C -3.119 171.808 174.900 0.045 0.000 1.281 25 G CA -0.925 44.191 45.100 0.028 0.000 0.877 25 G HN -0.074 nan 8.290 nan 0.000 0.494 26 P HA 0.476 nan 4.420 nan 0.000 0.274 26 P C -0.978 176.398 177.300 0.127 0.000 1.246 26 P CA 0.070 63.211 63.100 0.067 0.000 0.795 26 P CB 0.949 32.671 31.700 0.037 0.000 1.006 27 H N 0.416 119.490 119.070 0.008 0.000 2.821 27 H HA 0.763 5.319 4.556 -0.001 0.000 0.373 27 H C -1.836 173.494 175.328 0.005 0.000 1.165 27 H CA -0.794 55.259 56.048 0.007 0.000 1.154 27 H CB 0.975 30.746 29.762 0.014 0.000 1.765 27 H HN 0.181 nan 8.280 nan 0.000 0.549 28 L N 5.173 126.004 121.223 -0.653 0.000 2.470 28 L HA 0.632 4.971 4.340 -0.001 0.000 0.268 28 L C -1.370 175.209 176.870 -0.484 0.000 0.964 28 L CA -0.630 53.968 54.840 -0.403 0.000 0.839 28 L CB 1.424 43.352 42.059 -0.219 0.000 1.276 28 L HN 0.590 nan 8.230 nan 0.000 0.403 29 V N 1.592 121.338 119.914 -0.281 0.000 3.167 29 V HA 0.786 4.906 4.120 -0.001 0.000 0.310 29 V C -0.789 175.210 176.094 -0.158 0.000 1.207 29 V CA -0.768 61.415 62.300 -0.196 0.000 1.059 29 V CB 2.267 34.032 31.823 -0.097 0.000 1.079 29 V HN 0.860 nan 8.190 nan 0.000 0.446 30 N N -0.714 117.884 118.700 -0.171 0.000 2.629 30 N HA 0.839 5.579 4.740 -0.001 0.000 0.279 30 N C -0.885 174.481 175.510 -0.240 0.000 1.344 30 N CA -0.449 52.464 53.050 -0.229 0.000 0.789 30 N CB 2.247 40.530 38.487 -0.340 0.000 1.508 30 N HN 1.093 nan 8.380 nan 0.000 0.516 31 T N -1.398 112.970 114.554 -0.312 0.000 2.711 31 T HA 0.527 4.877 4.350 -0.001 0.000 0.302 31 T C -1.965 172.464 174.700 -0.451 0.000 1.373 31 T CA -0.586 61.343 62.100 -0.287 0.000 1.000 31 T CB 0.321 69.168 68.868 -0.037 0.000 1.483 31 T HN 0.379 nan 8.240 nan 0.000 0.499 32 W N 1.935 123.036 121.300 -0.331 0.000 2.496 32 W HA 0.458 5.117 4.660 -0.001 0.000 0.327 32 W C 1.351 177.757 176.519 -0.188 0.000 1.086 32 W CA -0.632 56.489 57.345 -0.375 0.000 1.222 32 W CB 0.741 29.751 29.460 -0.749 0.000 1.304 32 W HN 0.691 nan 8.180 nan 0.000 0.547 33 N N 0.593 119.376 118.700 0.138 0.000 2.060 33 N HA -0.252 4.488 4.740 -0.001 0.000 0.195 33 N C 1.936 177.516 175.510 0.117 0.000 1.028 33 N CA 2.250 55.342 53.050 0.070 0.000 0.861 33 N CB -0.596 37.915 38.487 0.041 0.000 1.029 33 N HN 0.441 nan 8.380 nan 0.000 0.428 34 S N -0.996 114.803 115.700 0.165 0.000 2.507 34 S HA -0.072 4.397 4.470 -0.001 0.000 0.235 34 S C 1.749 176.630 174.600 0.469 0.000 0.988 34 S CA 0.499 58.844 58.200 0.241 0.000 0.944 34 S CB -0.647 62.673 63.200 0.200 0.000 0.762 34 S HN 0.492 nan 8.310 nan 0.000 0.526 35 Y N 1.035 121.476 120.300 0.235 0.000 2.490 35 Y HA 0.334 4.884 4.550 -0.000 0.000 0.285 35 Y C 0.949 176.918 175.900 0.115 0.000 1.117 35 Y CA -0.679 57.556 58.100 0.224 0.000 1.262 35 Y CB 0.108 38.632 38.460 0.106 0.000 1.043 35 Y HN 0.193 nan 8.280 nan 0.000 0.553 36 L N 1.988 123.359 121.223 0.248 0.000 2.490 36 L HA 0.035 4.375 4.340 -0.001 0.000 0.274 36 L C -0.530 176.429 176.870 0.149 0.000 1.201 36 L CA 0.483 55.409 54.840 0.143 0.000 0.869 36 L CB 0.366 42.479 42.059 0.090 0.000 1.123 36 L HN -0.019 nan 8.230 nan 0.000 0.484 37 K N 1.961 122.433 120.400 0.120 0.000 2.397 37 K HA 0.538 4.858 4.320 -0.001 0.000 0.253 37 K C -1.201 175.473 176.600 0.123 0.000 0.932 37 K CA -0.436 55.926 56.287 0.125 0.000 0.795 37 K CB 2.375 34.933 32.500 0.096 0.000 1.159 37 K HN 0.176 nan 8.250 nan 0.000 0.424 38 V N 4.660 124.678 119.914 0.175 0.000 2.398 38 V HA 0.471 4.591 4.120 -0.001 0.000 0.286 38 V C -0.605 175.572 176.094 0.137 0.000 1.026 38 V CA -0.859 61.549 62.300 0.180 0.000 0.868 38 V CB 1.138 33.162 31.823 0.334 0.000 0.982 38 V HN 0.551 nan 8.190 nan 0.000 0.443 39 L N 3.904 125.177 121.223 0.083 0.000 2.313 39 L HA 0.532 4.872 4.340 -0.001 0.000 0.283 39 L C 0.411 177.310 176.870 0.047 0.000 1.013 39 L CA -0.472 54.401 54.840 0.056 0.000 0.816 39 L CB 1.228 43.307 42.059 0.033 0.000 1.236 39 L HN 0.702 nan 8.230 nan 0.000 0.419 40 D N 2.918 123.343 120.400 0.041 0.000 2.772 40 D HA -0.195 4.444 4.640 -0.001 0.000 0.233 40 D C 1.294 177.618 176.300 0.040 0.000 1.143 40 D CA 1.347 55.364 54.000 0.029 0.000 0.700 40 D CB -0.552 40.258 40.800 0.016 0.000 1.076 40 D HN 1.047 nan 8.370 nan 0.000 0.430 41 G N 0.540 109.391 108.800 0.084 0.000 2.284 41 G HA2 -0.430 3.529 3.960 -0.001 0.000 0.268 41 G HA3 -0.430 3.529 3.960 -0.001 0.000 0.268 41 G C 0.705 175.630 174.900 0.041 0.000 0.980 41 G CA 1.322 46.496 45.100 0.125 0.000 0.631 41 G HN 0.887 nan 8.290 nan 0.000 0.548 42 N N -1.961 116.739 118.700 -0.000 0.000 2.160 42 N HA 0.272 5.012 4.740 -0.001 0.000 0.226 42 N C 0.439 175.916 175.510 -0.055 0.000 1.256 42 N CA -0.540 52.477 53.050 -0.055 0.000 0.890 42 N CB 0.638 39.099 38.487 -0.044 0.000 1.116 42 N HN 0.284 nan 8.380 nan 0.000 0.517 43 R N 1.312 121.797 120.500 -0.025 0.000 2.451 43 R HA 0.439 4.778 4.340 -0.001 0.000 0.307 43 R C -1.036 175.259 176.300 -0.007 0.000 0.965 43 R CA -0.520 55.567 56.100 -0.022 0.000 0.865 43 R CB 1.977 32.273 30.300 -0.006 0.000 1.174 43 R HN 0.167 nan 8.270 nan 0.000 0.455 44 I N 3.894 124.451 120.570 -0.022 0.000 2.331 44 I HA 0.249 4.419 4.170 -0.001 0.000 0.292 44 I C -0.096 176.016 176.117 -0.008 0.000 0.998 44 I CA -0.867 60.438 61.300 0.008 0.000 1.267 44 I CB 1.602 39.611 38.000 0.015 0.000 1.386 44 I HN 0.174 nan 8.210 nan 0.000 0.476 45 V N 7.319 127.236 119.914 0.005 0.000 2.435 45 V HA 0.419 4.539 4.120 -0.001 0.000 0.290 45 V C 0.002 176.074 176.094 -0.038 0.000 1.030 45 V CA -0.674 61.609 62.300 -0.027 0.000 0.881 45 V CB 1.848 33.661 31.823 -0.016 0.000 0.983 45 V HN 0.401 nan 8.190 nan 0.000 0.445 46 V N 6.696 126.559 119.914 -0.084 0.000 2.487 46 V HA 0.439 4.558 4.120 -0.001 0.000 0.298 46 V C -2.313 173.694 176.094 -0.146 0.000 1.028 46 V CA -1.929 60.318 62.300 -0.088 0.000 0.860 46 V CB 2.433 34.214 31.823 -0.070 0.000 0.991 46 V HN 0.755 nan 8.190 nan 0.000 0.427 47 P HA 0.173 nan 4.420 nan 0.000 0.276 47 P C -0.689 176.575 177.300 -0.061 0.000 1.253 47 P CA 0.072 62.936 63.100 -0.394 0.000 0.766 47 P CB 1.321 32.337 31.700 -1.140 0.000 0.845 48 V N 4.212 124.137 119.914 0.018 0.000 2.370 48 V HA 0.391 4.511 4.120 -0.001 0.000 0.279 48 V C 1.401 177.682 176.094 0.312 0.000 1.029 48 V CA 0.435 62.846 62.300 0.186 0.000 0.870 48 V CB 1.011 32.954 31.823 0.201 0.000 0.984 48 V HN 0.791 nan 8.190 nan 0.000 0.451 49 G N 3.131 112.180 108.800 0.415 0.000 2.789 49 G HA2 0.330 4.290 3.960 -0.001 0.000 0.207 49 G HA3 0.330 4.290 3.960 -0.001 0.000 0.207 49 G C 0.966 175.968 174.900 0.169 0.000 1.153 49 G CA 0.841 46.199 45.100 0.430 0.000 0.847 49 G HN 0.829 nan 8.290 nan 0.000 0.615 50 G N -0.284 108.537 108.800 0.036 0.000 2.766 50 G HA2 0.333 4.293 3.960 -0.001 0.000 0.206 50 G HA3 0.333 4.293 3.960 -0.001 0.000 0.206 50 G C 0.682 175.275 174.900 -0.512 0.000 2.072 50 G CA 0.122 45.072 45.100 -0.249 0.000 0.798 50 G HN 0.314 nan 8.290 nan 0.000 0.703 51 M N 1.558 121.038 119.600 -0.200 0.000 2.212 51 M HA -0.183 4.297 4.480 -0.001 0.000 0.193 51 M C 0.808 177.016 176.300 -0.154 0.000 0.493 51 M CA 0.115 55.393 55.300 -0.037 0.000 0.427 51 M CB -1.159 31.545 32.600 0.174 0.000 1.120 51 M HN 0.542 nan 8.290 nan 0.000 0.929 52 H N -0.007 119.094 119.070 0.051 0.000 2.355 52 H HA -0.016 4.540 4.556 -0.001 0.000 0.303 52 H C 2.012 177.295 175.328 -0.075 0.000 1.061 52 H CA 1.870 57.896 56.048 -0.036 0.000 1.368 52 H CB -0.043 29.706 29.762 -0.021 0.000 1.412 52 H HN 0.567 nan 8.280 nan 0.000 0.523 53 K N 1.143 121.572 120.400 0.047 0.000 2.097 53 K HA -0.082 4.237 4.320 -0.001 0.000 0.206 53 K C 2.036 178.612 176.600 -0.041 0.000 1.049 53 K CA 1.765 57.998 56.287 -0.089 0.000 0.933 53 K CB -0.275 32.027 32.500 -0.329 0.000 0.717 53 K HN 0.017 nan 8.250 nan 0.000 0.442 54 T N 0.818 115.425 114.554 0.088 0.000 2.708 54 T HA -0.180 4.170 4.350 -0.001 0.000 0.266 54 T C 1.613 176.358 174.700 0.075 0.000 1.037 54 T CA 1.714 63.924 62.100 0.184 0.000 1.146 54 T CB -0.312 68.725 68.868 0.280 0.000 0.865 54 T HN 0.548 nan 8.240 nan 0.000 0.435 55 E N 0.944 121.039 120.200 -0.175 0.000 2.110 55 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 55 E C 2.320 178.728 176.600 -0.320 0.000 0.988 55 E CA 1.073 57.042 56.400 -0.717 0.000 0.804 55 E CB -0.239 28.796 29.700 -1.108 0.000 0.745 55 E HN 0.475 nan 8.360 nan 0.000 0.458 56 A N 1.102 123.819 122.820 -0.171 0.000 1.898 56 A HA -0.199 4.121 4.320 -0.001 0.000 0.216 56 A C 1.943 179.496 177.584 -0.051 0.000 1.181 56 A CA 1.582 53.559 52.037 -0.099 0.000 0.620 56 A CB -0.583 18.372 19.000 -0.074 0.000 0.819 56 A HN 0.279 nan 8.150 nan 0.000 0.442 57 N N 0.259 118.947 118.700 -0.021 0.000 2.084 57 N HA -0.115 4.624 4.740 -0.001 0.000 0.190 57 N C 1.652 177.186 175.510 0.041 0.000 1.030 57 N CA 1.572 54.633 53.050 0.018 0.000 0.849 57 N CB -0.715 37.803 38.487 0.053 0.000 1.012 57 N HN 0.230 nan 8.380 nan 0.000 0.423 58 V N 1.610 121.568 119.914 0.074 0.000 2.469 58 V HA -0.189 3.931 4.120 -0.001 0.000 0.251 58 V C 2.311 178.448 176.094 0.072 0.000 1.064 58 V CA 1.683 64.054 62.300 0.118 0.000 1.066 58 V CB -0.937 31.053 31.823 0.278 0.000 0.667 58 V HN 0.310 nan 8.190 nan 0.000 0.461 59 A N -0.319 122.513 122.820 0.021 0.000 1.969 59 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 59 A C 2.394 179.985 177.584 0.012 0.000 1.169 59 A CA 1.453 53.494 52.037 0.008 0.000 0.635 59 A CB -0.352 18.631 19.000 -0.029 0.000 0.810 59 A HN 0.524 nan 8.150 nan 0.000 0.445 60 R N -1.382 119.125 120.500 0.011 0.000 2.140 60 R HA 0.045 4.385 4.340 -0.001 0.000 0.213 60 R C -0.437 175.875 176.300 0.020 0.000 1.059 60 R CA 0.979 57.086 56.100 0.011 0.000 1.000 60 R CB 0.232 30.536 30.300 0.005 0.000 0.910 60 R HN 0.410 nan 8.270 nan 0.000 0.455 61 D N 0.073 120.491 120.400 0.030 0.000 2.613 61 D HA -0.019 4.620 4.640 -0.001 0.000 0.230 61 D C 0.073 176.402 176.300 0.048 0.000 1.365 61 D CA -0.207 53.813 54.000 0.034 0.000 0.976 61 D CB 1.205 42.023 40.800 0.030 0.000 1.415 61 D HN 0.175 nan 8.370 nan 0.000 0.589 62 E N 2.231 122.459 120.200 0.047 0.000 2.418 62 E HA -0.038 4.311 4.350 -0.001 0.000 0.197 62 E C 0.067 176.695 176.600 0.048 0.000 1.026 62 E CA 0.165 56.600 56.400 0.058 0.000 0.862 62 E CB 0.240 29.970 29.700 0.050 0.000 0.799 62 E HN 0.134 nan 8.360 nan 0.000 0.518 63 R N 1.388 121.910 120.500 0.037 0.000 2.370 63 R HA 0.214 4.554 4.340 -0.001 0.000 0.309 63 R C -0.235 176.085 176.300 0.033 0.000 1.059 63 R CA 0.017 56.134 56.100 0.028 0.000 0.981 63 R CB 1.349 31.662 30.300 0.022 0.000 0.972 63 R HN 0.170 nan 8.270 nan 0.000 0.437 64 V N 0.960 120.890 119.914 0.026 0.000 3.141 64 V HA 0.672 4.791 4.120 -0.001 0.000 0.312 64 V C -0.849 175.254 176.094 0.015 0.000 1.157 64 V CA -1.141 61.175 62.300 0.027 0.000 1.041 64 V CB 2.153 33.995 31.823 0.031 0.000 1.071 64 V HN 0.531 nan 8.190 nan 0.000 0.441 65 L N 2.688 123.919 121.223 0.014 0.000 2.381 65 L HA 0.723 5.062 4.340 -0.001 0.000 0.268 65 L C -0.559 176.316 176.870 0.008 0.000 0.997 65 L CA -0.505 54.342 54.840 0.011 0.000 0.818 65 L CB 2.076 44.141 42.059 0.010 0.000 1.310 65 L HN 0.848 nan 8.230 nan 0.000 0.416 66 M N 2.805 122.416 119.600 0.017 0.000 2.386 66 M HA 0.558 5.037 4.480 -0.001 0.000 0.293 66 M C -1.181 175.148 176.300 0.048 0.000 1.120 66 M CA -0.184 55.129 55.300 0.022 0.000 0.909 66 M CB 2.447 35.063 32.600 0.026 0.000 1.661 66 M HN 0.713 nan 8.290 nan 0.000 0.452 67 T N 3.557 118.132 114.554 0.035 0.000 2.893 67 T HA 0.856 5.206 4.350 -0.001 0.000 0.291 67 T C -0.711 174.016 174.700 0.046 0.000 1.028 67 T CA -0.788 61.346 62.100 0.056 0.000 0.995 67 T CB 1.792 70.674 68.868 0.024 0.000 1.051 67 T HN 0.931 nan 8.240 nan 0.000 0.470 68 L N -1.328 119.943 121.223 0.079 0.000 2.775 68 L HA 0.966 5.306 4.340 -0.001 0.000 0.263 68 L C -0.511 176.403 176.870 0.073 0.000 1.017 68 L CA -0.954 53.912 54.840 0.043 0.000 0.891 68 L CB 1.373 43.439 42.059 0.011 0.000 1.482 68 L HN 1.192 nan 8.230 nan 0.000 0.410 69 G N -0.267 108.552 108.800 0.033 0.000 2.428 69 G HA2 0.568 4.527 3.960 -0.001 0.000 0.304 69 G HA3 0.568 4.527 3.960 -0.001 0.000 0.304 69 G C -1.882 173.028 174.900 0.017 0.000 1.303 69 G CA 0.046 45.171 45.100 0.042 0.000 0.825 69 G HN 1.067 nan 8.290 nan 0.000 0.484 70 S N -1.641 114.069 115.700 0.017 0.000 2.548 70 S HA 0.477 4.946 4.470 -0.001 0.000 0.278 70 S C 0.546 175.152 174.600 0.010 0.000 1.150 70 S CA -0.205 58.003 58.200 0.013 0.000 0.907 70 S CB 1.968 65.176 63.200 0.013 0.000 1.108 70 S HN 1.024 nan 8.310 nan 0.000 0.459 71 R N 2.707 123.212 120.500 0.007 0.000 2.235 71 R HA 0.261 4.601 4.340 -0.001 0.000 0.213 71 R C 1.109 177.414 176.300 0.007 0.000 1.059 71 R CA 1.524 57.627 56.100 0.004 0.000 0.997 71 R CB -0.216 30.087 30.300 0.003 0.000 0.884 71 R HN 0.541 nan 8.270 nan 0.000 0.462 72 K N -0.975 119.432 120.400 0.011 0.000 2.525 72 K HA 0.144 4.463 4.320 -0.001 0.000 0.192 72 K C -0.581 176.030 176.600 0.018 0.000 1.029 72 K CA 0.245 56.540 56.287 0.013 0.000 1.029 72 K CB 0.575 33.083 32.500 0.014 0.000 0.814 72 K HN -0.067 nan 8.250 nan 0.000 0.503 73 V N 1.036 120.963 119.914 0.022 0.000 2.555 73 V HA 0.470 4.590 4.120 -0.001 0.000 0.302 73 V C -0.269 175.840 176.094 0.025 0.000 1.038 73 V CA -1.759 60.560 62.300 0.032 0.000 0.887 73 V CB 1.509 33.363 31.823 0.052 0.000 0.991 73 V HN 0.120 nan 8.190 nan 0.000 0.434 74 A N 3.580 126.417 122.820 0.028 0.000 2.548 74 A HA 0.532 4.852 4.320 -0.001 0.000 0.247 74 A C 0.864 178.454 177.584 0.010 0.000 1.067 74 A CA 0.795 52.843 52.037 0.018 0.000 0.757 74 A CB -0.227 18.787 19.000 0.023 0.000 0.996 74 A HN 1.167 nan 8.150 nan 0.000 0.504 75 G N 0.792 109.587 108.800 -0.009 0.000 2.568 75 G HA2 0.392 4.352 3.960 -0.001 0.000 0.293 75 G HA3 0.392 4.352 3.960 -0.001 0.000 0.293 75 G C 0.889 175.771 174.900 -0.030 0.000 1.347 75 G CA -0.307 44.773 45.100 -0.034 0.000 1.039 75 G HN 0.837 nan 8.290 nan 0.000 0.523 76 R N -0.828 119.644 120.500 -0.048 0.000 2.096 76 R HA -0.063 4.277 4.340 -0.001 0.000 0.235 76 R C 0.505 176.792 176.300 -0.022 0.000 1.127 76 R CA 1.738 57.816 56.100 -0.036 0.000 0.968 76 R CB -0.057 30.213 30.300 -0.050 0.000 0.861 76 R HN 0.523 nan 8.270 nan 0.000 0.440 77 N N -1.068 117.617 118.700 -0.024 0.000 2.377 77 N HA 0.280 5.020 4.740 -0.001 0.000 0.259 77 N C -0.872 174.630 175.510 -0.014 0.000 1.332 77 N CA 0.260 53.300 53.050 -0.016 0.000 0.877 77 N CB 2.091 40.567 38.487 -0.018 0.000 1.299 77 N HN 0.326 nan 8.380 nan 0.000 0.501 78 G N 0.001 108.793 108.800 -0.013 0.000 2.356 78 G HA2 0.110 4.069 3.960 -0.001 0.000 0.300 78 G HA3 0.110 4.069 3.960 -0.001 0.000 0.300 78 G C -3.245 171.650 174.900 -0.009 0.000 1.331 78 G CA -1.016 44.078 45.100 -0.009 0.000 0.905 78 G HN -0.178 nan 8.290 nan 0.000 0.587 79 P HA 0.459 nan 4.420 nan 0.000 0.264 79 P C 0.436 177.731 177.300 -0.007 0.000 1.193 79 P CA 1.928 65.026 63.100 -0.003 0.000 0.763 79 P CB 1.005 32.705 31.700 -0.000 0.000 0.810 80 G N 0.507 109.303 108.800 -0.006 0.000 3.233 80 G HA2 0.209 4.169 3.960 -0.001 0.000 0.686 80 G HA3 0.209 4.169 3.960 -0.001 0.000 0.686 80 G C -0.799 174.084 174.900 -0.029 0.000 1.153 80 G CA -0.378 44.714 45.100 -0.012 0.000 0.853 80 G HN 0.709 nan 8.290 nan 0.000 0.582 81 T N 0.053 114.588 114.554 -0.032 0.000 2.762 81 T HA 1.044 5.394 4.350 -0.001 0.000 0.301 81 T C 0.294 174.944 174.700 -0.084 0.000 1.299 81 T CA 0.721 62.771 62.100 -0.082 0.000 1.005 81 T CB 1.596 70.415 68.868 -0.082 0.000 1.377 81 T HN 2.499 nan 8.240 nan 0.000 0.504 82 G N 0.366 109.039 108.800 -0.212 0.000 2.506 82 G HA2 0.618 4.577 3.960 -0.001 0.000 0.292 82 G HA3 0.618 4.577 3.960 -0.001 0.000 0.292 82 G C -2.360 172.322 174.900 -0.364 0.000 1.425 82 G CA -0.603 44.429 45.100 -0.113 0.000 0.788 82 G HN 0.559 nan 8.290 nan 0.000 0.490 83 F N -0.930 119.045 119.950 0.042 0.000 2.599 83 F HA 0.699 5.226 4.527 -0.000 0.000 0.311 83 F C -0.437 175.389 175.800 0.043 0.000 1.076 83 F CA -0.903 57.135 58.000 0.063 0.000 0.937 83 F CB 2.516 41.603 39.000 0.145 0.000 1.282 83 F HN 0.443 nan 8.300 nan 0.000 0.460 84 L N 4.382 125.730 121.223 0.210 0.000 2.298 84 L HA 0.647 4.986 4.340 -0.001 0.000 0.284 84 L C -1.357 175.585 176.870 0.121 0.000 1.013 84 L CA -0.397 54.514 54.840 0.118 0.000 0.824 84 L CB 0.482 42.575 42.059 0.058 0.000 1.221 84 L HN 0.319 nan 8.230 nan 0.000 0.418 85 I N 5.362 125.984 120.570 0.086 0.000 2.377 85 I HA 0.482 4.652 4.170 -0.001 0.000 0.293 85 I C 0.073 176.197 176.117 0.010 0.000 0.987 85 I CA -0.417 60.901 61.300 0.030 0.000 1.185 85 I CB 1.506 39.511 38.000 0.007 0.000 1.341 85 I HN 0.631 nan 8.210 nan 0.000 0.455 86 R N 3.438 123.934 120.500 -0.006 0.000 2.494 86 R HA 0.790 5.130 4.340 -0.001 0.000 0.305 86 R C -0.097 176.192 176.300 -0.018 0.000 0.959 86 R CA -0.657 55.439 56.100 -0.005 0.000 0.864 86 R CB 2.596 32.896 30.300 0.000 0.000 1.159 86 R HN 0.923 nan 8.270 nan 0.000 0.446 87 G N 0.169 108.962 108.800 -0.013 0.000 2.548 87 G HA2 0.314 4.274 3.960 -0.001 0.000 0.301 87 G HA3 0.314 4.274 3.960 -0.001 0.000 0.301 87 G C -1.405 173.492 174.900 -0.006 0.000 1.349 87 G CA -0.648 44.441 45.100 -0.018 0.000 0.792 87 G HN 0.483 nan 8.290 nan 0.000 0.481 88 S N -0.968 114.728 115.700 -0.006 0.000 2.475 88 S HA 0.832 5.301 4.470 -0.001 0.000 0.298 88 S C 0.028 174.630 174.600 0.004 0.000 1.119 88 S CA 0.091 58.295 58.200 0.007 0.000 1.085 88 S CB 1.687 64.892 63.200 0.009 0.000 1.028 88 S HN 1.858 nan 8.310 nan 0.000 0.489 89 A N 1.989 124.822 122.820 0.022 0.000 2.320 89 A HA 0.967 5.286 4.320 -0.001 0.000 0.334 89 A C -0.083 177.533 177.584 0.053 0.000 1.147 89 A CA -0.693 51.351 52.037 0.012 0.000 0.820 89 A CB 1.132 20.143 19.000 0.019 0.000 1.218 89 A HN 1.813 nan 8.150 nan 0.000 0.482 90 A N 0.670 123.498 122.820 0.014 0.000 2.520 90 A HA 0.723 5.043 4.320 -0.001 0.000 0.298 90 A C -1.486 176.117 177.584 0.031 0.000 1.051 90 A CA -0.432 51.660 52.037 0.092 0.000 0.690 90 A CB 0.763 19.798 19.000 0.058 0.000 1.281 90 A HN 0.668 nan 8.150 nan 0.000 0.402 91 F N 2.063 122.029 119.950 0.025 0.000 2.420 91 F HA 0.644 5.170 4.527 -0.001 0.000 0.342 91 F C 0.774 176.591 175.800 0.028 0.000 1.113 91 F CA -0.133 57.886 58.000 0.032 0.000 1.059 91 F CB 1.597 40.614 39.000 0.027 0.000 1.128 91 F HN 0.407 nan 8.300 nan 0.000 0.475 92 R N 0.934 121.524 120.500 0.150 0.000 2.599 92 R HA 0.383 4.723 4.340 -0.001 0.000 0.295 92 R C 0.432 176.765 176.300 0.054 0.000 0.963 92 R CA -0.364 55.797 56.100 0.102 0.000 0.883 92 R CB 1.407 31.767 30.300 0.101 0.000 1.171 92 R HN 0.721 nan 8.270 nan 0.000 0.450 93 T N -2.823 111.663 114.554 -0.112 0.000 3.044 93 T HA 0.182 4.532 4.350 -0.001 0.000 0.260 93 T C 0.003 174.262 174.700 -0.735 0.000 1.019 93 T CA -0.140 61.684 62.100 -0.459 0.000 0.921 93 T CB -0.170 68.529 68.868 -0.282 0.000 1.053 93 T HN 0.684 nan 8.240 nan 0.000 0.533 94 D N -1.378 118.848 120.400 -0.290 0.000 2.671 94 D HA 0.567 5.207 4.640 -0.001 0.000 0.273 94 D C 0.053 176.401 176.300 0.080 0.000 1.264 94 D CA -0.248 53.685 54.000 -0.112 0.000 0.788 94 D CB 0.804 41.543 40.800 -0.101 0.000 1.324 94 D HN 0.439 nan 8.370 nan 0.000 0.424 95 G N -0.333 108.537 108.800 0.116 0.000 2.592 95 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.684 95 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.684 95 G C -2.076 172.897 174.900 0.122 0.000 1.291 95 G CA -0.398 44.761 45.100 0.099 0.000 0.891 95 G HN 0.587 nan 8.290 nan 0.000 0.544 96 P HA -0.060 nan 4.420 nan 0.000 0.218 96 P C 1.218 178.548 177.300 0.051 0.000 1.149 96 P CA 1.842 64.974 63.100 0.053 0.000 0.817 96 P CB 0.108 31.828 31.700 0.033 0.000 0.785 97 E N -1.108 119.133 120.200 0.068 0.000 2.072 97 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 97 E C 1.885 178.530 176.600 0.075 0.000 0.985 97 E CA 0.753 57.187 56.400 0.057 0.000 0.801 97 E CB -0.558 29.175 29.700 0.056 0.000 0.750 97 E HN 0.180 nan 8.360 nan 0.000 0.452 98 F N 2.165 122.108 119.950 -0.012 0.000 2.146 98 F HA -0.129 4.397 4.527 -0.001 0.000 0.298 98 F C 2.005 177.796 175.800 -0.015 0.000 1.096 98 F CA 1.162 59.152 58.000 -0.016 0.000 1.275 98 F CB 0.102 39.098 39.000 -0.007 0.000 1.008 98 F HN -0.137 nan 8.300 nan 0.000 0.480 99 E N 0.769 120.931 120.200 -0.063 0.000 2.209 99 E HA -0.195 4.155 4.350 -0.001 0.000 0.196 99 E C 2.355 178.848 176.600 -0.179 0.000 0.993 99 E CA 1.025 57.335 56.400 -0.150 0.000 0.819 99 E CB -0.925 28.767 29.700 -0.013 0.000 0.745 99 E HN 0.502 nan 8.360 nan 0.000 0.477 100 A N 1.159 123.909 122.820 -0.116 0.000 2.076 100 A HA -0.153 4.167 4.320 -0.001 0.000 0.220 100 A C 1.869 179.403 177.584 -0.084 0.000 1.160 100 A CA 1.470 53.462 52.037 -0.075 0.000 0.653 100 A CB -0.412 18.571 19.000 -0.028 0.000 0.801 100 A HN 0.306 nan 8.150 nan 0.000 0.455 101 I N -5.100 115.360 120.570 -0.183 0.000 4.102 101 I HA 0.545 4.714 4.170 -0.001 0.000 0.325 101 I C 1.487 177.475 176.117 -0.215 0.000 1.471 101 I CA -0.129 61.126 61.300 -0.075 0.000 1.133 101 I CB -0.394 37.519 38.000 -0.145 0.000 1.184 101 I HN -0.010 nan 8.210 nan 0.000 0.451 102 A N 1.825 124.384 122.820 -0.436 0.000 2.076 102 A HA -0.199 4.121 4.320 -0.001 0.000 0.220 102 A C 2.381 179.773 177.584 -0.319 0.000 1.160 102 A CA 1.627 53.374 52.037 -0.482 0.000 0.653 102 A CB -0.596 18.172 19.000 -0.385 0.000 0.801 102 A HN 0.479 nan 8.150 nan 0.000 0.455 103 R N 0.104 120.407 120.500 -0.328 0.000 2.117 103 R HA -0.154 4.186 4.340 -0.001 0.000 0.243 103 R C -0.484 175.485 176.300 -0.552 0.000 1.143 103 R CA 1.079 56.913 56.100 -0.442 0.000 0.968 103 R CB -0.793 29.157 30.300 -0.583 0.000 0.863 103 R HN 0.397 nan 8.270 nan 0.000 0.444 104 F N 2.641 122.293 119.950 -0.497 0.000 2.464 104 F HA 0.200 4.727 4.527 -0.001 0.000 0.353 104 F C 1.448 176.810 175.800 -0.729 0.000 1.191 104 F CA -0.344 57.179 58.000 -0.796 0.000 1.147 104 F CB 0.884 39.077 39.000 -1.344 0.000 1.294 104 F HN -0.232 nan 8.300 nan 0.000 0.583 105 K N 3.529 123.754 120.400 -0.291 0.000 2.280 105 K HA -0.153 4.167 4.320 -0.001 0.000 0.202 105 K C 1.787 178.387 176.600 0.001 0.000 1.047 105 K CA 0.838 57.066 56.287 -0.098 0.000 0.942 105 K CB -0.175 32.332 32.500 0.012 0.000 0.739 105 K HN 0.799 nan 8.250 nan 0.000 0.457 106 W N 0.487 121.859 121.300 0.120 0.000 3.047 106 W HA 0.321 4.981 4.660 -0.000 0.000 0.250 106 W C 0.196 176.796 176.519 0.134 0.000 1.314 106 W CA -0.449 56.968 57.345 0.122 0.000 1.540 106 W CB -0.547 28.985 29.460 0.120 0.000 1.127 106 W HN -0.205 nan 8.180 nan 0.000 0.679 107 A N 3.379 126.052 122.820 -0.246 0.000 2.444 107 A HA 0.171 4.490 4.320 -0.001 0.000 0.273 107 A C 1.535 179.222 177.584 0.172 0.000 1.136 107 A CA -0.287 51.666 52.037 -0.139 0.000 0.799 107 A CB 0.019 18.769 19.000 -0.418 0.000 1.081 107 A HN 0.445 nan 8.150 nan 0.000 0.509 108 R N 2.191 122.832 120.500 0.235 0.000 2.240 108 R HA 0.445 4.785 4.340 -0.001 0.000 0.203 108 R C 0.463 176.901 176.300 0.231 0.000 1.011 108 R CA 1.054 57.288 56.100 0.224 0.000 1.007 108 R CB -0.040 30.385 30.300 0.208 0.000 0.911 108 R HN 0.902 nan 8.270 nan 0.000 0.468 109 A N 0.213 123.219 122.820 0.310 0.000 2.511 109 A HA 0.697 5.017 4.320 -0.001 0.000 0.293 109 A C -1.824 175.941 177.584 0.301 0.000 1.098 109 A CA -0.500 51.733 52.037 0.328 0.000 0.643 109 A CB 0.830 20.003 19.000 0.288 0.000 1.302 109 A HN 0.275 nan 8.150 nan 0.000 0.446 110 A N -0.069 122.904 122.820 0.255 0.000 2.343 110 A HA 0.664 4.983 4.320 -0.001 0.000 0.316 110 A C -1.046 176.448 177.584 -0.149 0.000 1.104 110 A CA -0.444 51.628 52.037 0.059 0.000 0.768 110 A CB 0.940 20.007 19.000 0.112 0.000 1.213 110 A HN 1.971 nan 8.150 nan 0.000 0.456 111 L N 4.153 125.188 121.223 -0.314 0.000 2.255 111 L HA 0.600 4.940 4.340 -0.001 0.000 0.289 111 L C -0.899 175.794 176.870 -0.295 0.000 1.046 111 L CA -0.060 54.423 54.840 -0.595 0.000 0.816 111 L CB 0.882 42.544 42.059 -0.661 0.000 1.197 111 L HN 0.358 nan 8.230 nan 0.000 0.427 112 V N 6.966 126.744 119.914 -0.227 0.000 2.394 112 V HA 0.438 4.558 4.120 -0.001 0.000 0.282 112 V C 0.279 176.317 176.094 -0.093 0.000 1.031 112 V CA -0.393 61.840 62.300 -0.111 0.000 0.881 112 V CB 1.330 33.120 31.823 -0.055 0.000 0.982 112 V HN 0.611 nan 8.190 nan 0.000 0.451 113 I N 3.776 124.304 120.570 -0.070 0.000 2.354 113 I HA 0.278 4.447 4.170 -0.001 0.000 0.286 113 I C 0.257 176.348 176.117 -0.044 0.000 1.007 113 I CA -0.126 61.142 61.300 -0.053 0.000 1.167 113 I CB 1.678 39.648 38.000 -0.050 0.000 1.320 113 I HN 0.511 nan 8.210 nan 0.000 0.458 114 T N 6.005 120.539 114.554 -0.034 0.000 2.739 114 T HA 0.211 4.560 4.350 -0.001 0.000 0.298 114 T C 0.311 174.985 174.700 -0.043 0.000 0.929 114 T CA -0.363 61.717 62.100 -0.034 0.000 1.014 114 T CB 0.540 69.396 68.868 -0.019 0.000 0.914 114 T HN 0.178 nan 8.240 nan 0.000 0.509 115 V N 5.212 125.085 119.914 -0.067 0.000 2.585 115 V HA 0.028 4.148 4.120 -0.001 0.000 0.296 115 V C 1.348 177.404 176.094 -0.064 0.000 1.035 115 V CA 0.194 62.443 62.300 -0.085 0.000 1.084 115 V CB 0.940 32.673 31.823 -0.151 0.000 0.953 115 V HN 0.771 nan 8.190 nan 0.000 0.483 116 V N 3.286 123.170 119.914 -0.050 0.000 2.672 116 V HA 0.127 4.246 4.120 -0.001 0.000 0.242 116 V C 0.788 176.860 176.094 -0.037 0.000 1.059 116 V CA 1.342 63.622 62.300 -0.034 0.000 1.081 116 V CB 0.792 32.603 31.823 -0.020 0.000 0.752 116 V HN 0.974 nan 8.190 nan 0.000 0.472 117 S N -0.661 115.015 115.700 -0.041 0.000 2.556 117 S HA 0.844 5.314 4.470 -0.001 0.000 0.271 117 S C -0.914 173.663 174.600 -0.039 0.000 1.135 117 S CA -0.103 58.078 58.200 -0.033 0.000 0.858 117 S CB 2.332 65.527 63.200 -0.009 0.000 1.114 117 S HN 0.674 nan 8.310 nan 0.000 0.468 118 A N 1.204 124.009 122.820 -0.025 0.000 2.359 118 A HA 0.800 5.119 4.320 -0.001 0.000 0.303 118 A C -0.717 176.953 177.584 0.142 0.000 1.066 118 A CA -0.519 51.527 52.037 0.015 0.000 0.730 118 A CB 1.354 20.267 19.000 -0.144 0.000 1.211 118 A HN 0.932 nan 8.150 nan 0.000 0.439 119 E N 2.518 122.850 120.200 0.219 0.000 2.218 119 E HA 0.321 4.671 4.350 -0.001 0.000 0.263 119 E C -0.705 175.960 176.600 0.108 0.000 0.879 119 E CA -0.487 56.011 56.400 0.163 0.000 0.762 119 E CB 1.205 30.944 29.700 0.064 0.000 1.166 119 E HN 0.705 nan 8.360 nan 0.000 0.415 120 Q N 3.423 123.182 119.800 -0.067 0.000 2.324 120 Q HA 0.078 4.417 4.340 -0.001 0.000 0.257 120 Q C 0.195 176.012 176.000 -0.304 0.000 1.080 120 Q CA 0.258 55.705 55.803 -0.594 0.000 0.907 120 Q CB 0.479 28.922 28.738 -0.491 0.000 1.274 120 Q HN 0.690 nan 8.270 nan 0.000 0.434 121 T N 0.342 114.727 114.554 -0.281 0.000 3.122 121 T HA 0.213 4.562 4.350 -0.001 0.000 0.250 121 T C 0.195 174.812 174.700 -0.137 0.000 1.067 121 T CA 0.032 62.044 62.100 -0.147 0.000 0.966 121 T CB 0.248 69.063 68.868 -0.087 0.000 1.002 121 T HN 0.636 nan 8.240 nan 0.000 0.542 122 E N 0.000 120.088 120.200 -0.186 0.000 2.725 122 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 122 E CA 0.000 56.321 56.400 -0.131 0.000 0.976 122 E CB 0.000 29.637 29.700 -0.106 0.000 0.812 122 E HN 0.000 nan 8.360 nan 0.000 0.440