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 2wdi_1_U DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.299 177.300 -0.002 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 3 R N 2.165 122.664 120.500 -0.002 0.000 2.265 3 R HA 0.709 5.049 4.340 0.000 0.000 0.328 3 R C -0.470 175.829 176.300 -0.002 0.000 0.969 3 R CA -0.355 55.743 56.100 -0.002 0.000 0.832 3 R CB 1.297 31.596 30.300 -0.001 0.000 1.139 3 R HN 0.569 nan 8.270 nan 0.000 0.457 4 A N 6.547 129.365 122.820 -0.003 0.000 3.094 4 A HA 0.174 4.494 4.320 0.000 0.000 0.288 4 A C 0.080 177.663 177.584 -0.003 0.000 1.519 4 A CA -0.721 51.314 52.037 -0.003 0.000 1.227 4 A CB -0.224 18.774 19.000 -0.004 0.000 1.175 4 A HN 0.816 nan 8.150 nan 0.000 0.568 5 K N 0.128 120.527 120.400 -0.002 0.000 2.402 5 K HA 0.109 4.429 4.320 0.000 0.000 0.265 5 K C 0.725 177.324 176.600 -0.002 0.000 0.978 5 K CA 0.366 56.652 56.287 -0.001 0.000 0.913 5 K CB -0.019 32.481 32.500 -0.000 0.000 0.954 5 K HN 0.184 nan 8.250 nan 0.000 0.511 6 T N 0.768 115.322 114.554 -0.002 0.000 2.635 6 T HA -0.182 4.168 4.350 0.000 0.000 0.267 6 T C 1.517 176.215 174.700 -0.003 0.000 1.040 6 T CA 2.158 64.256 62.100 -0.003 0.000 1.156 6 T CB -0.897 67.971 68.868 -0.000 0.000 0.863 6 T HN 0.954 nan 8.240 nan 0.000 0.430 7 G N -0.264 108.536 108.800 0.000 0.000 5.229 7 G HA2 -0.351 3.609 3.960 0.000 0.000 0.250 7 G HA3 -0.351 3.609 3.960 0.000 0.000 0.250 7 G C 1.058 175.959 174.900 0.002 0.000 1.380 7 G CA 0.774 45.875 45.100 0.001 0.000 0.933 7 G HN 0.692 nan 8.290 nan 0.000 0.731 8 V N -0.202 119.711 119.914 -0.001 0.000 3.071 8 V HA 0.080 4.200 4.120 0.000 0.000 0.244 8 V C 2.405 178.496 176.094 -0.005 0.000 1.644 8 V CA 1.064 63.365 62.300 0.001 0.000 1.090 8 V CB 0.319 32.142 31.823 0.001 0.000 0.981 8 V HN 0.694 nan 8.190 nan 0.000 0.422 9 V N 1.335 121.242 119.914 -0.012 0.000 2.311 9 V HA -0.404 3.716 4.120 0.000 0.000 0.259 9 V C 2.417 178.487 176.094 -0.040 0.000 1.086 9 V CA 3.104 65.390 62.300 -0.023 0.000 1.078 9 V CB -0.934 30.875 31.823 -0.024 0.000 0.668 9 V HN 0.558 nan 8.190 nan 0.000 0.452 10 R N -0.202 120.275 120.500 -0.039 0.000 2.080 10 R HA -0.051 4.289 4.340 0.000 0.000 0.222 10 R C 2.609 178.890 176.300 -0.032 0.000 1.107 10 R CA 1.135 57.189 56.100 -0.077 0.000 0.980 10 R CB -0.222 30.049 30.300 -0.049 0.000 0.879 10 R HN 0.471 nan 8.270 nan 0.000 0.439 11 R N 0.484 121.005 120.500 0.034 0.000 2.127 11 R HA -0.118 4.222 4.340 0.000 0.000 0.238 11 R C 2.076 178.416 176.300 0.067 0.000 1.134 11 R CA 1.389 57.538 56.100 0.082 0.000 0.975 11 R CB 0.006 30.337 30.300 0.051 0.000 0.865 11 R HN 0.200 nan 8.270 nan 0.000 0.447 12 R N 0.311 120.824 120.500 0.022 0.000 2.055 12 R HA -0.044 4.296 4.340 0.000 0.000 0.228 12 R C 2.255 178.561 176.300 0.010 0.000 1.143 12 R CA 1.562 57.671 56.100 0.015 0.000 0.945 12 R CB -0.204 30.096 30.300 -0.000 0.000 0.841 12 R HN 0.138 nan 8.270 nan 0.000 0.429 13 K N -0.435 119.945 120.400 -0.034 0.000 2.293 13 K HA -0.226 4.094 4.320 0.000 0.000 0.204 13 K C 1.805 178.392 176.600 -0.022 0.000 1.045 13 K CA 1.520 57.771 56.287 -0.059 0.000 0.933 13 K CB -0.178 32.243 32.500 -0.133 0.000 0.736 13 K HN 0.453 nan 8.250 nan 0.000 0.463 14 H N 0.276 119.346 119.070 0.001 0.000 2.306 14 H HA -0.018 4.538 4.556 0.000 0.000 0.307 14 H C 1.950 177.271 175.328 -0.011 0.000 1.061 14 H CA 0.829 56.875 56.048 -0.004 0.000 1.359 14 H CB 0.265 30.024 29.762 -0.005 0.000 1.407 14 H HN -0.008 nan 8.280 nan 0.000 0.517 15 K N 2.235 122.708 120.400 0.123 0.000 2.574 15 K HA -0.122 4.198 4.320 0.000 0.000 0.193 15 K C 1.504 178.122 176.600 0.029 0.000 1.035 15 K CA 0.964 57.279 56.287 0.047 0.000 0.982 15 K CB -0.032 32.483 32.500 0.024 0.000 0.795 15 K HN 0.309 nan 8.250 nan 0.000 0.491 16 K N 0.728 121.153 120.400 0.042 0.000 2.031 16 K HA -0.040 4.280 4.320 0.000 0.000 0.205 16 K C 1.797 178.409 176.600 0.020 0.000 1.049 16 K CA 0.791 57.092 56.287 0.024 0.000 0.939 16 K CB 0.075 32.589 32.500 0.024 0.000 0.717 16 K HN 0.008 nan 8.250 nan 0.000 0.438 17 I N 1.909 122.503 120.570 0.041 0.000 2.233 17 I HA -0.212 3.958 4.170 0.000 0.000 0.243 17 I C 2.402 178.511 176.117 -0.014 0.000 1.093 17 I CA 1.028 62.346 61.300 0.029 0.000 1.380 17 I CB -1.161 36.880 38.000 0.068 0.000 1.067 17 I HN 0.249 nan 8.210 nan 0.000 0.413 18 L N 0.523 121.740 121.223 -0.010 0.000 2.043 18 L HA -0.276 4.064 4.340 0.000 0.000 0.212 18 L C 2.637 179.464 176.870 -0.072 0.000 1.075 18 L CA 1.658 56.469 54.840 -0.048 0.000 0.752 18 L CB -0.457 41.577 42.059 -0.041 0.000 0.891 18 L HN 0.283 nan 8.230 nan 0.000 0.432 19 K N -0.517 119.853 120.400 -0.051 0.000 2.025 19 K HA -0.149 4.171 4.320 0.000 0.000 0.207 19 K C 1.925 178.472 176.600 -0.088 0.000 1.049 19 K CA 0.773 57.024 56.287 -0.060 0.000 0.933 19 K CB -0.205 32.275 32.500 -0.034 0.000 0.714 19 K HN 0.167 nan 8.250 nan 0.000 0.438 20 L N 0.603 121.783 121.223 -0.072 0.000 2.349 20 L HA -0.080 4.260 4.340 0.000 0.000 0.220 20 L C 0.899 177.664 176.870 -0.176 0.000 1.130 20 L CA 1.294 56.086 54.840 -0.080 0.000 0.791 20 L CB -0.524 41.517 42.059 -0.028 0.000 0.918 20 L HN 0.070 nan 8.230 nan 0.000 0.444 21 A N -0.603 122.063 122.820 -0.258 0.000 2.705 21 A HA 0.244 4.564 4.320 0.000 0.000 0.294 21 A C 0.293 177.474 177.584 -0.671 0.000 1.039 21 A CA -0.485 51.204 52.037 -0.581 0.000 1.005 21 A CB 0.081 18.893 19.000 -0.312 0.000 1.192 21 A HN -0.038 nan 8.150 nan 0.000 0.513 22 K N -0.625 119.519 120.400 -0.428 0.000 2.098 22 K HA 0.561 4.881 4.320 0.000 0.000 0.257 22 K C 1.234 177.685 176.600 -0.248 0.000 0.999 22 K CA 0.709 56.837 56.287 -0.266 0.000 0.924 22 K CB 1.219 33.634 32.500 -0.142 0.000 1.028 22 K HN 0.909 nan 8.250 nan 0.000 0.466 23 G N 0.633 109.385 108.800 -0.079 0.000 2.234 23 G HA2 -0.265 3.695 3.960 0.000 0.000 0.235 23 G HA3 -0.265 3.695 3.960 0.000 0.000 0.235 23 G C 0.402 175.434 174.900 0.221 0.000 0.997 23 G CA -0.062 45.065 45.100 0.046 0.000 0.623 23 G HN 0.556 nan 8.290 nan 0.000 0.514 24 Y N -0.704 119.628 120.300 0.053 0.000 2.223 24 Y HA 0.188 4.738 4.550 0.000 0.000 0.352 24 Y C 1.958 177.947 175.900 0.149 0.000 1.293 24 Y CA -0.508 57.651 58.100 0.098 0.000 1.601 24 Y CB 0.281 38.782 38.460 0.070 0.000 1.407 24 Y HN 0.304 nan 8.280 nan 0.000 0.639 25 W N 0.581 121.964 121.300 0.137 0.000 1.428 25 W HA -0.136 4.524 4.660 -0.000 0.000 0.268 25 W C 1.266 177.814 176.519 0.049 0.000 0.795 25 W CA 1.413 58.792 57.345 0.056 0.000 0.926 25 W CB -0.755 28.709 29.460 0.006 0.000 1.034 25 W HN 0.641 nan 8.180 nan 0.000 0.533 26 G N 0.010 108.497 108.800 -0.521 0.000 2.593 26 G HA2 0.015 3.975 3.960 0.000 0.000 0.212 26 G HA3 0.015 3.975 3.960 0.000 0.000 0.212 26 G C 0.993 175.764 174.900 -0.214 0.000 1.934 26 G CA 0.107 44.840 45.100 -0.611 0.000 0.861 26 G HN 0.287 nan 8.290 nan 0.000 0.629 27 L N 0.714 121.877 121.223 -0.101 0.000 2.599 27 L HA 0.190 4.530 4.340 0.000 0.000 0.230 27 L C 2.764 179.633 176.870 -0.001 0.000 1.141 27 L CA 0.054 54.862 54.840 -0.054 0.000 0.877 27 L CB -0.176 41.860 42.059 -0.038 0.000 1.009 27 L HN 0.242 nan 8.230 nan 0.000 0.447 28 R N 0.210 120.744 120.500 0.057 0.000 2.237 28 R HA -0.092 4.248 4.340 0.000 0.000 0.219 28 R C 1.992 178.392 176.300 0.167 0.000 1.080 28 R CA 1.467 57.648 56.100 0.135 0.000 0.995 28 R CB -0.002 30.418 30.300 0.200 0.000 0.875 28 R HN 0.372 nan 8.270 nan 0.000 0.462 29 S N -1.210 114.537 115.700 0.078 0.000 2.666 29 S HA 0.222 4.692 4.470 0.000 0.000 0.239 29 S C 1.099 175.671 174.600 -0.046 0.000 1.031 29 S CA -0.544 57.664 58.200 0.012 0.000 1.015 29 S CB 0.621 63.829 63.200 0.013 0.000 0.981 29 S HN -0.022 nan 8.310 nan 0.000 0.547 30 K N 1.422 121.790 120.400 -0.053 0.000 2.436 30 K HA 0.306 4.626 4.320 0.000 0.000 0.198 30 K C 0.578 177.132 176.600 -0.078 0.000 1.174 30 K CA 0.274 56.518 56.287 -0.071 0.000 0.951 30 K CB 0.297 32.748 32.500 -0.081 0.000 1.040 30 K HN 0.353 nan 8.250 nan 0.000 0.536 31 S N 0.885 116.542 115.700 -0.071 0.000 2.439 31 S HA 0.311 4.781 4.470 0.000 0.000 0.282 31 S C 1.097 175.627 174.600 -0.116 0.000 1.170 31 S CA -0.433 57.713 58.200 -0.089 0.000 1.054 31 S CB -0.537 62.624 63.200 -0.065 0.000 0.956 31 S HN 0.250 nan 8.310 nan 0.000 0.490 32 F N 5.018 124.847 119.950 -0.201 0.000 2.649 32 F HA 0.088 4.615 4.527 0.000 0.000 0.293 32 F C 1.799 177.493 175.800 -0.175 0.000 1.210 32 F CA 1.110 58.920 58.000 -0.317 0.000 1.486 32 F CB -1.361 37.127 39.000 -0.854 0.000 1.121 32 F HN 1.009 nan 8.300 nan 0.000 0.616 33 R N -2.674 117.765 120.500 -0.102 0.000 2.658 33 R HA 0.126 4.466 4.340 0.000 0.000 0.223 33 R C 1.503 177.754 176.300 -0.081 0.000 0.985 33 R CA -0.008 56.060 56.100 -0.053 0.000 1.290 33 R CB -0.475 29.817 30.300 -0.014 0.000 1.723 33 R HN 0.165 nan 8.270 nan 0.000 0.527 34 K N 1.704 122.065 120.400 -0.066 0.000 2.057 34 K HA 0.128 4.448 4.320 0.000 0.000 0.206 34 K C 2.062 178.628 176.600 -0.057 0.000 1.050 34 K CA 1.662 57.917 56.287 -0.053 0.000 0.935 34 K CB -0.181 32.306 32.500 -0.022 0.000 0.715 34 K HN 0.271 nan 8.250 nan 0.000 0.439 35 A N 1.634 124.433 122.820 -0.033 0.000 1.851 35 A HA -0.238 4.082 4.320 0.000 0.000 0.216 35 A C 2.257 179.789 177.584 -0.088 0.000 1.195 35 A CA 2.085 54.128 52.037 0.011 0.000 0.622 35 A CB -0.677 18.319 19.000 -0.006 0.000 0.831 35 A HN 0.350 nan 8.150 nan 0.000 0.444 36 R N 0.071 120.480 120.500 -0.152 0.000 2.140 36 R HA -0.243 4.097 4.340 0.000 0.000 0.250 36 R C 1.985 177.769 176.300 -0.860 0.000 1.150 36 R CA 2.226 58.122 56.100 -0.341 0.000 0.966 36 R CB -0.403 29.777 30.300 -0.200 0.000 0.869 36 R HN 0.727 nan 8.270 nan 0.000 0.445 37 E N -0.978 118.862 120.200 -0.600 0.000 2.106 37 E HA -0.134 4.216 4.350 0.000 0.000 0.192 37 E C 1.871 178.212 176.600 -0.432 0.000 0.984 37 E CA 1.723 57.757 56.400 -0.611 0.000 0.806 37 E CB -0.022 29.529 29.700 -0.249 0.000 0.750 37 E HN 0.451 nan 8.360 nan 0.000 0.458 38 T N 1.709 116.116 114.554 -0.245 0.000 2.904 38 T HA -0.031 4.319 4.350 0.000 0.000 0.267 38 T C 1.971 176.614 174.700 -0.095 0.000 1.059 38 T CA 0.503 62.517 62.100 -0.145 0.000 1.137 38 T CB -0.052 68.766 68.868 -0.084 0.000 0.879 38 T HN 0.083 nan 8.240 nan 0.000 0.467 39 L N 0.009 121.187 121.223 -0.075 0.000 2.141 39 L HA 0.013 4.353 4.340 0.000 0.000 0.209 39 L C 2.190 179.145 176.870 0.142 0.000 1.094 39 L CA 1.361 56.235 54.840 0.057 0.000 0.763 39 L CB -0.605 41.495 42.059 0.070 0.000 0.908 39 L HN 0.348 nan 8.230 nan 0.000 0.437 40 F N -0.278 119.649 119.950 -0.038 0.000 2.234 40 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 40 F C 2.667 178.373 175.800 -0.158 0.000 1.087 40 F CA 0.185 58.140 58.000 -0.076 0.000 1.340 40 F CB -0.359 38.601 39.000 -0.066 0.000 1.031 40 F HN 0.094 nan 8.300 nan 0.000 0.500 41 A N 0.783 123.574 122.820 -0.049 0.000 1.845 41 A HA -0.120 4.200 4.320 0.000 0.000 0.215 41 A C 2.409 179.661 177.584 -0.554 0.000 1.195 41 A CA 1.776 53.599 52.037 -0.356 0.000 0.616 41 A CB -1.246 17.554 19.000 -0.333 0.000 0.832 41 A HN 0.304 nan 8.150 nan 0.000 0.443 42 A N -0.526 122.145 122.820 -0.250 0.000 1.841 42 A HA 0.085 4.405 4.320 0.000 0.000 0.216 42 A C 2.540 180.112 177.584 -0.021 0.000 1.199 42 A CA 2.238 54.228 52.037 -0.078 0.000 0.621 42 A CB -1.700 17.345 19.000 0.076 0.000 0.835 42 A HN 0.957 nan 8.150 nan 0.000 0.445 43 G N -0.357 108.459 108.800 0.026 0.000 2.503 43 G HA2 -0.375 3.585 3.960 0.000 0.000 0.221 43 G HA3 -0.375 3.585 3.960 0.000 0.000 0.221 43 G C 1.555 176.482 174.900 0.044 0.000 1.131 43 G CA 1.253 46.385 45.100 0.053 0.000 0.756 43 G HN 0.577 nan 8.290 nan 0.000 0.572 44 N N -0.688 117.995 118.700 -0.028 0.000 2.216 44 N HA -0.038 4.702 4.740 0.000 0.000 0.183 44 N C 1.844 177.417 175.510 0.105 0.000 1.017 44 N CA 0.668 53.721 53.050 0.006 0.000 0.861 44 N CB -0.095 38.344 38.487 -0.080 0.000 0.986 44 N HN 0.585 nan 8.380 nan 0.000 0.428 45 Y N 1.131 121.379 120.300 -0.088 0.000 2.090 45 Y HA -0.179 4.371 4.550 -0.000 0.000 0.274 45 Y C 2.696 178.392 175.900 -0.341 0.000 1.110 45 Y CA 0.680 58.562 58.100 -0.363 0.000 1.092 45 Y CB -0.438 37.730 38.460 -0.486 0.000 0.992 45 Y HN 0.045 nan 8.280 nan 0.000 0.479 46 A N 0.004 122.836 122.820 0.020 0.000 1.985 46 A HA -0.360 3.960 4.320 0.000 0.000 0.223 46 A C 1.976 179.641 177.584 0.136 0.000 1.189 46 A CA 2.452 54.541 52.037 0.086 0.000 0.658 46 A CB -1.593 17.476 19.000 0.114 0.000 0.820 46 A HN 0.739 nan 8.150 nan 0.000 0.464 47 Y N 0.059 120.387 120.300 0.045 0.000 2.163 47 Y HA 0.053 4.603 4.550 -0.000 0.000 0.288 47 Y C 2.524 178.470 175.900 0.077 0.000 1.136 47 Y CA 1.405 59.538 58.100 0.054 0.000 1.147 47 Y CB -0.512 37.969 38.460 0.035 0.000 0.987 47 Y HN 0.277 nan 8.280 nan 0.000 0.509 48 A N -1.211 121.623 122.820 0.022 0.000 2.119 48 A HA -0.072 4.247 4.320 0.000 0.000 0.216 48 A C 1.415 179.051 177.584 0.087 0.000 1.152 48 A CA 1.244 53.260 52.037 -0.036 0.000 0.708 48 A CB -0.825 18.274 19.000 0.165 0.000 0.805 48 A HN 0.619 nan 8.150 nan 0.000 0.460 49 H N -0.419 118.612 119.070 -0.064 0.000 2.525 49 H HA 0.153 4.709 4.556 -0.000 0.000 0.275 49 H C 2.104 177.368 175.328 -0.105 0.000 0.984 49 H CA 0.746 56.745 56.048 -0.082 0.000 1.264 49 H CB 0.022 29.758 29.762 -0.044 0.000 1.432 49 H HN 0.460 nan 8.280 nan 0.000 0.549 50 R N 0.394 120.897 120.500 0.005 0.000 2.073 50 R HA -0.016 4.324 4.340 0.000 0.000 0.229 50 R C 1.665 177.912 176.300 -0.088 0.000 1.120 50 R CA 0.713 56.791 56.100 -0.037 0.000 0.967 50 R CB 0.165 30.443 30.300 -0.037 0.000 0.862 50 R HN 0.136 nan 8.270 nan 0.000 0.436 51 K N 0.331 120.634 120.400 -0.161 0.000 2.362 51 K HA -0.048 4.272 4.320 0.000 0.000 0.200 51 K C 1.889 178.419 176.600 -0.116 0.000 1.046 51 K CA 0.652 56.848 56.287 -0.151 0.000 0.952 51 K CB 0.071 32.442 32.500 -0.214 0.000 0.753 51 K HN 0.045 nan 8.250 nan 0.000 0.466 52 R N 0.824 121.251 120.500 -0.121 0.000 2.064 52 R HA 0.060 4.400 4.340 0.000 0.000 0.221 52 R C 2.173 178.350 176.300 -0.205 0.000 1.136 52 R CA 0.712 56.712 56.100 -0.167 0.000 0.980 52 R CB -0.564 29.598 30.300 -0.230 0.000 0.876 52 R HN 0.130 nan 8.270 nan 0.000 0.437 53 R N 1.066 121.447 120.500 -0.198 0.000 2.174 53 R HA -0.185 4.155 4.340 0.000 0.000 0.253 53 R C 1.710 177.890 176.300 -0.201 0.000 1.165 53 R CA 1.525 57.472 56.100 -0.256 0.000 0.984 53 R CB 0.086 30.304 30.300 -0.137 0.000 0.873 53 R HN -0.017 nan 8.270 nan 0.000 0.456 54 K N 0.785 121.124 120.400 -0.102 0.000 1.969 54 K HA -0.212 4.108 4.320 0.000 0.000 0.223 54 K C 1.952 178.478 176.600 -0.124 0.000 1.048 54 K CA 2.245 58.504 56.287 -0.047 0.000 0.983 54 K CB -0.689 31.794 32.500 -0.029 0.000 0.738 54 K HN 0.445 nan 8.250 nan 0.000 0.446 55 R N 1.202 121.619 120.500 -0.138 0.000 2.249 55 R HA -0.077 4.263 4.340 0.000 0.000 0.230 55 R C 1.205 177.358 176.300 -0.245 0.000 1.121 55 R CA 1.402 57.405 56.100 -0.163 0.000 0.997 55 R CB -0.364 29.862 30.300 -0.122 0.000 0.867 55 R HN 0.187 nan 8.270 nan 0.000 0.465 56 D N 0.134 120.338 120.400 -0.327 0.000 2.312 56 D HA -0.046 4.594 4.640 0.000 0.000 0.211 56 D C 1.293 177.289 176.300 -0.506 0.000 0.964 56 D CA 0.958 54.703 54.000 -0.425 0.000 0.877 56 D CB 0.013 40.490 40.800 -0.538 0.000 0.924 56 D HN 0.340 nan 8.370 nan 0.000 0.515 57 F N 0.347 119.977 119.950 -0.535 0.000 2.500 57 F HA 0.147 4.674 4.527 0.000 0.000 0.285 57 F C 2.270 177.246 175.800 -1.373 0.000 1.088 57 F CA -0.321 57.080 58.000 -0.999 0.000 1.432 57 F CB 0.345 38.724 39.000 -1.035 0.000 1.131 57 F HN -0.306 nan 8.300 nan 0.000 0.582 58 R N 0.324 120.428 120.500 -0.660 0.000 2.276 58 R HA -0.164 4.176 4.340 0.000 0.000 0.243 58 R C 1.811 178.012 176.300 -0.164 0.000 1.161 58 R CA 1.050 56.980 56.100 -0.282 0.000 1.007 58 R CB -0.260 29.994 30.300 -0.077 0.000 0.867 58 R HN 0.343 nan 8.270 nan 0.000 0.472 59 R N -0.406 119.936 120.500 -0.264 0.000 2.121 59 R HA 0.138 4.478 4.340 0.000 0.000 0.206 59 R C 2.201 178.418 176.300 -0.139 0.000 1.094 59 R CA -0.033 55.965 56.100 -0.170 0.000 1.055 59 R CB -0.229 29.968 30.300 -0.172 0.000 0.964 59 R HN 0.120 nan 8.270 nan 0.000 0.473 60 L N 0.701 121.805 121.223 -0.198 0.000 2.129 60 L HA -0.233 4.107 4.340 0.000 0.000 0.212 60 L C 1.453 178.363 176.870 0.065 0.000 1.087 60 L CA 1.832 56.628 54.840 -0.073 0.000 0.757 60 L CB -0.396 41.660 42.059 -0.006 0.000 0.896 60 L HN 0.325 nan 8.230 nan 0.000 0.434 61 W N 0.115 121.432 121.300 0.028 0.000 2.360 61 W HA -0.162 4.498 4.660 0.000 0.000 0.323 61 W C 2.465 178.962 176.519 -0.037 0.000 1.181 61 W CA -0.003 57.338 57.345 -0.007 0.000 1.261 61 W CB -1.398 28.064 29.460 0.002 0.000 1.195 61 W HN 0.009 nan 8.180 nan 0.000 0.454 62 I N 0.581 121.266 120.570 0.191 0.000 2.285 62 I HA -0.305 3.865 4.170 0.000 0.000 0.254 62 I C 1.991 178.031 176.117 -0.129 0.000 1.093 62 I CA 1.361 62.612 61.300 -0.082 0.000 1.368 62 I CB -2.023 35.799 38.000 -0.297 0.000 1.054 62 I HN -0.139 nan 8.210 nan 0.000 0.435 63 V N 0.661 120.546 119.914 -0.048 0.000 2.249 63 V HA -0.194 3.926 4.120 0.000 0.000 0.239 63 V C 2.539 178.643 176.094 0.017 0.000 1.038 63 V CA 1.524 63.802 62.300 -0.036 0.000 1.005 63 V CB -0.643 31.162 31.823 -0.030 0.000 0.646 63 V HN 0.293 nan 8.190 nan 0.000 0.455 64 R N -0.340 120.183 120.500 0.039 0.000 2.204 64 R HA -0.206 4.134 4.340 0.000 0.000 0.253 64 R C 2.010 178.324 176.300 0.025 0.000 1.172 64 R CA 1.731 57.846 56.100 0.026 0.000 0.994 64 R CB -0.578 29.741 30.300 0.032 0.000 0.874 64 R HN 0.503 nan 8.270 nan 0.000 0.462 65 I N 0.219 120.839 120.570 0.083 0.000 2.201 65 I HA -0.230 3.940 4.170 0.000 0.000 0.233 65 I C 2.070 178.329 176.117 0.237 0.000 1.067 65 I CA 1.164 62.571 61.300 0.179 0.000 1.354 65 I CB -0.427 37.687 38.000 0.190 0.000 1.108 65 I HN 0.100 nan 8.210 nan 0.000 0.411 66 N N 1.054 119.892 118.700 0.230 0.000 2.405 66 N HA -0.162 4.578 4.740 0.000 0.000 0.189 66 N C 0.712 176.321 175.510 0.165 0.000 1.021 66 N CA 1.228 54.424 53.050 0.244 0.000 0.891 66 N CB 0.024 38.598 38.487 0.144 0.000 0.955 66 N HN 0.376 nan 8.380 nan 0.000 0.443 67 A N -1.877 121.011 122.820 0.113 0.000 3.041 67 A HA 0.766 5.086 4.320 0.000 0.000 0.307 67 A C 0.626 178.245 177.584 0.059 0.000 1.116 67 A CA 0.108 52.190 52.037 0.075 0.000 1.001 67 A CB -0.056 18.966 19.000 0.038 0.000 1.112 67 A HN 0.332 nan 8.150 nan 0.000 0.556 68 A N -1.439 121.444 122.820 0.104 0.000 1.784 68 A HA 0.102 4.422 4.320 0.000 0.000 0.185 68 A C 1.527 179.209 177.584 0.163 0.000 1.964 68 A CA 0.924 52.992 52.037 0.050 0.000 1.540 68 A CB -0.888 18.050 19.000 -0.103 0.000 1.588 68 A HN 1.379 nan 8.150 nan 0.000 0.320 69 C N -0.168 119.355 119.300 0.373 0.000 2.697 69 C HA 0.494 4.954 4.460 0.000 0.000 0.267 69 C C 1.889 177.028 174.990 0.249 0.000 1.278 69 C CA 0.605 59.867 59.018 0.407 0.000 1.708 69 C CB -1.433 26.771 27.740 0.772 0.000 1.860 69 C HN 0.507 nan 8.230 nan 0.000 0.589 70 R N 0.212 120.827 120.500 0.192 0.000 2.280 70 R HA 0.136 4.476 4.340 0.000 0.000 0.195 70 R C 2.253 178.630 176.300 0.129 0.000 0.935 70 R CA 0.471 56.661 56.100 0.150 0.000 1.033 70 R CB -0.207 30.167 30.300 0.123 0.000 0.964 70 R HN 0.635 nan 8.270 nan 0.000 0.489 71 Q N -1.058 118.810 119.800 0.113 0.000 2.435 71 Q HA -0.067 4.273 4.340 0.000 0.000 0.207 71 Q C 0.188 176.346 176.000 0.263 0.000 0.956 71 Q CA 0.855 56.732 55.803 0.123 0.000 0.917 71 Q CB 0.347 29.120 28.738 0.057 0.000 0.997 71 Q HN 0.579 nan 8.270 nan 0.000 0.497 72 H N -1.451 117.678 119.070 0.099 0.000 2.472 72 H HA 0.219 4.775 4.556 -0.000 0.000 0.287 72 H C 0.912 176.262 175.328 0.035 0.000 1.112 72 H CA -0.317 55.764 56.048 0.055 0.000 1.021 72 H CB 0.770 30.554 29.762 0.036 0.000 1.635 72 H HN 0.389 nan 8.280 nan 0.000 0.559 73 G N 1.714 110.611 108.800 0.162 0.000 5.306 73 G HA2 -0.393 3.567 3.960 0.000 0.000 0.318 73 G HA3 -0.393 3.567 3.960 0.000 0.000 0.318 73 G C 0.489 175.450 174.900 0.101 0.000 1.413 73 G CA 0.256 45.417 45.100 0.102 0.000 0.981 73 G HN 0.371 nan 8.290 nan 0.000 0.788 74 L N 1.966 123.243 121.223 0.089 0.000 2.510 74 L HA 0.489 4.829 4.340 0.000 0.000 0.300 74 L C 0.339 177.291 176.870 0.137 0.000 1.283 74 L CA 0.272 55.165 54.840 0.088 0.000 0.834 74 L CB -0.310 41.778 42.059 0.048 0.000 1.085 74 L HN 0.992 nan 8.230 nan 0.000 0.545 75 N N -0.200 118.585 118.700 0.142 0.000 2.518 75 N HA 0.202 4.942 4.740 0.000 0.000 0.284 75 N C 0.522 176.178 175.510 0.243 0.000 1.230 75 N CA -0.338 52.823 53.050 0.186 0.000 0.941 75 N CB -0.142 38.436 38.487 0.151 0.000 1.219 75 N HN 0.772 nan 8.380 nan 0.000 0.560 76 Y N 0.504 120.889 120.300 0.141 0.000 2.097 76 Y HA -0.252 4.298 4.550 0.000 0.000 0.282 76 Y C 2.495 178.469 175.900 0.123 0.000 1.152 76 Y CA 2.997 61.172 58.100 0.124 0.000 1.136 76 Y CB -0.615 37.882 38.460 0.060 0.000 0.975 76 Y HN 0.672 nan 8.280 nan 0.000 0.498 77 S N -1.456 114.396 115.700 0.252 0.000 2.413 77 S HA -0.276 4.194 4.470 0.000 0.000 0.237 77 S C 1.798 176.433 174.600 0.057 0.000 1.044 77 S CA 1.972 60.258 58.200 0.143 0.000 1.024 77 S CB -1.181 62.102 63.200 0.138 0.000 0.829 77 S HN 0.576 nan 8.310 nan 0.000 0.475 78 T N 0.917 115.520 114.554 0.081 0.000 2.815 78 T HA 0.195 4.545 4.350 0.000 0.000 0.244 78 T C 1.180 175.933 174.700 0.088 0.000 1.040 78 T CA 0.689 62.846 62.100 0.095 0.000 1.176 78 T CB -0.775 68.145 68.868 0.087 0.000 0.880 78 T HN 0.456 nan 8.240 nan 0.000 0.414 79 F N 1.427 121.308 119.950 -0.116 0.000 2.101 79 F HA -0.289 4.238 4.527 -0.000 0.000 0.298 79 F C 1.913 177.573 175.800 -0.233 0.000 1.076 79 F CA 1.107 59.001 58.000 -0.177 0.000 1.248 79 F CB -0.060 38.834 39.000 -0.177 0.000 0.999 79 F HN 0.107 nan 8.300 nan 0.000 0.488 80 I N -0.314 120.225 120.570 -0.053 0.000 2.333 80 I HA -0.238 3.932 4.170 0.000 0.000 0.246 80 I C 2.248 178.373 176.117 0.013 0.000 1.106 80 I CA 1.568 62.786 61.300 -0.137 0.000 1.411 80 I CB -1.760 35.976 38.000 -0.441 0.000 1.082 80 I HN 0.245 nan 8.210 nan 0.000 0.420 81 H N 1.143 120.172 119.070 -0.068 0.000 2.457 81 H HA -0.090 4.466 4.556 0.000 0.000 0.297 81 H C 2.112 177.426 175.328 -0.023 0.000 1.092 81 H CA 1.613 57.641 56.048 -0.033 0.000 1.309 81 H CB -0.373 29.377 29.762 -0.021 0.000 1.382 81 H HN 0.268 nan 8.280 nan 0.000 0.535 82 G N -0.033 108.703 108.800 -0.108 0.000 2.394 82 G HA2 -0.161 3.799 3.960 0.000 0.000 0.214 82 G HA3 -0.161 3.799 3.960 0.000 0.000 0.214 82 G C 1.530 176.352 174.900 -0.131 0.000 1.176 82 G CA 0.686 45.675 45.100 -0.185 0.000 0.786 82 G HN 0.345 nan 8.290 nan 0.000 0.533 83 L N 0.542 121.739 121.223 -0.043 0.000 2.046 83 L HA 0.046 4.386 4.340 0.000 0.000 0.208 83 L C 2.633 179.486 176.870 -0.028 0.000 1.077 83 L CA 1.611 56.442 54.840 -0.016 0.000 0.747 83 L CB -0.586 41.508 42.059 0.058 0.000 0.896 83 L HN 0.110 nan 8.230 nan 0.000 0.432 84 K N 0.075 120.463 120.400 -0.020 0.000 2.001 84 K HA -0.157 4.163 4.320 0.000 0.000 0.208 84 K C 2.187 178.768 176.600 -0.031 0.000 1.048 84 K CA 1.409 57.694 56.287 -0.002 0.000 0.932 84 K CB -0.255 32.273 32.500 0.046 0.000 0.715 84 K HN 0.076 nan 8.250 nan 0.000 0.437 85 K N -0.172 120.170 120.400 -0.097 0.000 2.074 85 K HA -0.187 4.133 4.320 0.000 0.000 0.209 85 K C 1.845 178.386 176.600 -0.100 0.000 1.048 85 K CA 1.456 57.659 56.287 -0.139 0.000 0.926 85 K CB -0.257 32.023 32.500 -0.366 0.000 0.713 85 K HN 0.209 nan 8.250 nan 0.000 0.444 86 A N 0.024 122.782 122.820 -0.104 0.000 1.834 86 A HA -0.013 4.307 4.320 0.000 0.000 0.216 86 A C 1.642 179.198 177.584 -0.047 0.000 1.203 86 A CA 2.084 54.076 52.037 -0.076 0.000 0.621 86 A CB -0.766 18.189 19.000 -0.076 0.000 0.841 86 A HN 0.585 nan 8.150 nan 0.000 0.446 87 G N -1.547 107.232 108.800 -0.036 0.000 2.363 87 G HA2 0.082 4.042 3.960 0.000 0.000 0.213 87 G HA3 0.082 4.042 3.960 0.000 0.000 0.213 87 G C 0.081 174.972 174.900 -0.016 0.000 1.028 87 G CA -0.045 45.042 45.100 -0.021 0.000 0.822 87 G HN 1.348 nan 8.290 nan 0.000 0.536 88 I N -0.646 119.915 120.570 -0.016 0.000 2.442 88 I HA 0.576 4.746 4.170 0.000 0.000 0.279 88 I C 0.776 176.893 176.117 -0.001 0.000 1.081 88 I CA -0.865 60.429 61.300 -0.009 0.000 1.197 88 I CB 0.470 38.462 38.000 -0.012 0.000 1.394 88 I HN 0.240 nan 8.210 nan 0.000 0.488 89 E N 4.076 124.276 120.200 -0.000 0.000 2.321 89 E HA 0.118 4.468 4.350 0.000 0.000 0.189 89 E C -0.067 176.532 176.600 -0.001 0.000 1.125 89 E CA -0.320 56.082 56.400 0.003 0.000 1.005 89 E CB -0.010 29.693 29.700 0.006 0.000 1.140 89 E HN 0.593 nan 8.360 nan 0.000 0.457 90 V N 0.826 120.738 119.914 -0.003 0.000 4.089 90 V HA -0.069 4.051 4.120 0.000 0.000 0.267 90 V C 1.313 177.396 176.094 -0.018 0.000 0.997 90 V CA 0.482 62.776 62.300 -0.010 0.000 0.788 90 V CB 0.286 32.106 31.823 -0.005 0.000 1.175 90 V HN 0.450 nan 8.190 nan 0.000 0.383 91 D N -0.065 120.319 120.400 -0.027 0.000 3.877 91 D HA -0.344 4.296 4.640 0.000 0.000 0.210 91 D C 1.060 177.299 176.300 -0.103 0.000 1.449 91 D CA 2.221 56.193 54.000 -0.047 0.000 2.322 91 D CB -0.655 40.135 40.800 -0.017 0.000 1.269 91 D HN 0.754 nan 8.370 nan 0.000 0.404 92 R N -0.483 119.977 120.500 -0.067 0.000 3.610 92 R HA -0.255 4.085 4.340 0.000 0.000 0.274 92 R C 1.163 177.402 176.300 -0.100 0.000 1.123 92 R CA 1.790 57.852 56.100 -0.062 0.000 0.747 92 R CB -2.233 28.018 30.300 -0.081 0.000 1.149 92 R HN 0.660 nan 8.270 nan 0.000 0.471 93 K N -3.051 117.301 120.400 -0.080 0.000 5.191 93 K HA -0.409 3.911 4.320 0.000 0.000 0.418 93 K C 1.228 177.586 176.600 -0.403 0.000 0.479 93 K CA 2.023 58.284 56.287 -0.044 0.000 1.786 93 K CB -1.572 31.056 32.500 0.213 0.000 1.038 93 K HN 0.426 nan 8.250 nan 0.000 0.609 94 N N 0.805 118.996 118.700 -0.847 0.000 2.120 94 N HA -0.087 4.653 4.740 0.000 0.000 0.188 94 N C 1.112 176.056 175.510 -0.944 0.000 1.024 94 N CA 1.758 53.740 53.050 -1.780 0.000 0.852 94 N CB 0.024 37.623 38.487 -1.479 0.000 1.003 94 N HN 0.424 nan 8.380 nan 0.000 0.424 95 L N -0.165 120.761 121.223 -0.495 0.000 2.653 95 L HA 0.343 4.683 4.340 0.000 0.000 0.231 95 L C 0.986 177.765 176.870 -0.151 0.000 1.153 95 L CA -0.064 54.606 54.840 -0.283 0.000 0.933 95 L CB -0.024 41.925 42.059 -0.183 0.000 1.175 95 L HN 0.152 nan 8.230 nan 0.000 0.473 96 A N -0.122 122.615 122.820 -0.139 0.000 2.359 96 A HA -0.038 4.282 4.320 0.000 0.000 0.240 96 A C 1.502 179.049 177.584 -0.060 0.000 1.306 96 A CA 0.133 52.208 52.037 0.065 0.000 0.898 96 A CB -0.474 18.626 19.000 0.166 0.000 0.956 96 A HN 0.490 nan 8.150 nan 0.000 0.497 97 D N -0.061 120.250 120.400 -0.147 0.000 2.378 97 D HA -0.125 4.515 4.640 0.000 0.000 0.227 97 D C 1.437 177.654 176.300 -0.138 0.000 1.012 97 D CA 0.147 54.054 54.000 -0.156 0.000 0.905 97 D CB -0.264 40.438 40.800 -0.164 0.000 0.895 97 D HN 0.508 nan 8.370 nan 0.000 0.532 98 L N 1.146 122.319 121.223 -0.083 0.000 1.956 98 L HA -0.227 4.113 4.340 0.000 0.000 0.216 98 L C 2.918 179.682 176.870 -0.176 0.000 1.073 98 L CA 1.719 56.542 54.840 -0.028 0.000 0.762 98 L CB -0.804 41.355 42.059 0.167 0.000 0.889 98 L HN 0.070 nan 8.230 nan 0.000 0.433 99 A N -0.578 121.910 122.820 -0.554 0.000 2.067 99 A HA -0.207 4.113 4.320 0.000 0.000 0.224 99 A C 2.215 179.534 177.584 -0.441 0.000 1.172 99 A CA 2.311 53.751 52.037 -0.995 0.000 0.662 99 A CB -0.893 16.858 19.000 -2.081 0.000 0.814 99 A HN 0.310 nan 8.150 nan 0.000 0.468 100 V N -1.057 118.683 119.914 -0.290 0.000 2.331 100 V HA -0.001 4.119 4.120 0.000 0.000 0.242 100 V C 1.262 177.292 176.094 -0.108 0.000 1.034 100 V CA 1.245 63.447 62.300 -0.164 0.000 1.027 100 V CB -0.447 31.305 31.823 -0.118 0.000 0.667 100 V HN 0.484 nan 8.190 nan 0.000 0.457 101 R N 0.957 121.403 120.500 -0.090 0.000 2.393 101 R HA 0.375 4.715 4.340 0.000 0.000 0.310 101 R C -0.397 175.883 176.300 -0.034 0.000 0.968 101 R CA -0.327 55.742 56.100 -0.052 0.000 0.867 101 R CB 0.899 31.174 30.300 -0.042 0.000 1.124 101 R HN 0.604 nan 8.270 nan 0.000 0.450 102 E N 1.676 121.868 120.200 -0.014 0.000 2.513 102 E HA -0.163 4.187 4.350 0.000 0.000 0.156 102 E C -1.952 174.668 176.600 0.033 0.000 1.740 102 E CA -0.063 56.343 56.400 0.011 0.000 0.646 102 E CB -0.696 29.013 29.700 0.014 0.000 1.080 102 E HN 0.452 nan 8.360 nan 0.000 0.345 103 P HA -0.227 nan 4.420 nan 0.000 0.217 103 P C 1.136 178.540 177.300 0.174 0.000 1.151 103 P CA 1.537 64.686 63.100 0.082 0.000 0.828 103 P CB 0.184 31.905 31.700 0.036 0.000 0.788 104 Q N 0.480 120.354 119.800 0.124 0.000 2.173 104 Q HA -0.141 4.199 4.340 0.000 0.000 0.208 104 Q C 2.233 178.311 176.000 0.131 0.000 0.989 104 Q CA 1.602 57.478 55.803 0.121 0.000 0.872 104 Q CB -2.264 26.517 28.738 0.071 0.000 0.909 104 Q HN 0.140 nan 8.270 nan 0.000 0.420 105 V N 0.185 120.176 119.914 0.129 0.000 2.287 105 V HA -0.249 3.871 4.120 0.000 0.000 0.248 105 V C 1.914 178.116 176.094 0.180 0.000 1.053 105 V CA 1.841 64.215 62.300 0.123 0.000 1.027 105 V CB -0.724 31.167 31.823 0.114 0.000 0.646 105 V HN 0.246 nan 8.190 nan 0.000 0.447 106 F N 1.436 121.428 119.950 0.069 0.000 2.046 106 F HA -0.205 4.322 4.527 -0.000 0.000 0.297 106 F C 2.432 178.289 175.800 0.095 0.000 1.123 106 F CA 1.563 59.628 58.000 0.107 0.000 1.199 106 F CB -0.874 38.183 39.000 0.094 0.000 0.972 106 F HN 0.076 nan 8.300 nan 0.000 0.474 107 A N -0.204 122.809 122.820 0.322 0.000 1.958 107 A HA -0.271 4.049 4.320 0.000 0.000 0.221 107 A C 2.159 179.767 177.584 0.039 0.000 1.178 107 A CA 2.161 54.383 52.037 0.307 0.000 0.642 107 A CB -0.924 18.279 19.000 0.339 0.000 0.816 107 A HN 0.586 nan 8.150 nan 0.000 0.453 108 E N -0.568 119.642 120.200 0.017 0.000 2.106 108 E HA -0.127 4.223 4.350 0.000 0.000 0.192 108 E C 1.992 178.528 176.600 -0.107 0.000 0.984 108 E CA 1.102 57.478 56.400 -0.040 0.000 0.806 108 E CB -0.251 29.442 29.700 -0.012 0.000 0.750 108 E HN 0.684 nan 8.360 nan 0.000 0.458 109 L N 0.418 121.555 121.223 -0.143 0.000 2.005 109 L HA -0.179 4.161 4.340 0.000 0.000 0.207 109 L C 2.543 179.146 176.870 -0.444 0.000 1.072 109 L CA 0.770 55.471 54.840 -0.232 0.000 0.744 109 L CB -0.675 41.271 42.059 -0.189 0.000 0.895 109 L HN -0.022 nan 8.230 nan 0.000 0.433 110 V N -0.258 119.274 119.914 -0.637 0.000 2.277 110 V HA -0.337 3.783 4.120 0.000 0.000 0.253 110 V C 2.608 178.466 176.094 -0.394 0.000 1.067 110 V CA 1.900 63.765 62.300 -0.726 0.000 1.047 110 V CB -0.622 31.006 31.823 -0.326 0.000 0.649 110 V HN 0.449 nan 8.190 nan 0.000 0.447 111 E N 0.193 120.246 120.200 -0.246 0.000 2.000 111 E HA -0.186 4.164 4.350 0.000 0.000 0.199 111 E C 2.384 178.882 176.600 -0.170 0.000 1.011 111 E CA 1.076 57.372 56.400 -0.174 0.000 0.836 111 E CB -0.555 29.070 29.700 -0.126 0.000 0.778 111 E HN 0.457 nan 8.360 nan 0.000 0.462 112 R N 0.594 121.003 120.500 -0.152 0.000 2.178 112 R HA -0.222 4.118 4.340 0.000 0.000 0.257 112 R C 2.113 178.324 176.300 -0.148 0.000 1.163 112 R CA 1.400 57.424 56.100 -0.128 0.000 0.981 112 R CB -0.955 29.280 30.300 -0.110 0.000 0.878 112 R HN 0.224 nan 8.270 nan 0.000 0.454 113 A N 2.357 125.051 122.820 -0.210 0.000 1.821 113 A HA -0.192 4.128 4.320 0.000 0.000 0.215 113 A C 2.101 179.578 177.584 -0.177 0.000 1.214 113 A CA 1.728 53.635 52.037 -0.216 0.000 0.608 113 A CB -0.493 18.298 19.000 -0.348 0.000 0.862 113 A HN 0.408 nan 8.150 nan 0.000 0.448 114 K N -0.078 120.212 120.400 -0.183 0.000 2.211 114 K HA -0.020 4.300 4.320 0.000 0.000 0.204 114 K C 1.940 178.477 176.600 -0.105 0.000 1.047 114 K CA 1.420 57.631 56.287 -0.126 0.000 0.935 114 K CB -0.518 31.913 32.500 -0.115 0.000 0.728 114 K HN 0.314 nan 8.250 nan 0.000 0.452 115 A N 2.039 124.791 122.820 -0.114 0.000 1.933 115 A HA 0.013 4.333 4.320 0.000 0.000 0.218 115 A C 2.366 179.899 177.584 -0.085 0.000 1.175 115 A CA 1.531 53.513 52.037 -0.091 0.000 0.628 115 A CB -0.617 18.329 19.000 -0.091 0.000 0.814 115 A HN 0.478 nan 8.150 nan 0.000 0.444 116 A N -1.426 121.333 122.820 -0.102 0.000 2.255 116 A HA 0.131 4.451 4.320 0.000 0.000 0.206 116 A C 0.800 178.322 177.584 -0.104 0.000 1.193 116 A CA 0.434 52.409 52.037 -0.103 0.000 0.794 116 A CB -0.054 18.871 19.000 -0.125 0.000 0.794 116 A HN 0.381 nan 8.150 nan 0.000 0.481 117 Q N 0.313 120.061 119.800 -0.088 0.000 2.928 117 Q HA 0.268 4.608 4.340 0.000 0.000 0.353 117 Q C 0.435 176.407 176.000 -0.047 0.000 0.870 117 Q CA 0.014 55.778 55.803 -0.066 0.000 0.963 117 Q CB 0.508 29.209 28.738 -0.061 0.000 1.419 117 Q HN 0.443 nan 8.270 nan 0.000 0.396 118 G N 0.000 108.774 108.800 -0.043 0.000 5.446 118 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 118 G CA 0.000 45.079 45.100 -0.034 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925