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 2wdj_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 2.191 122.690 120.500 -0.002 0.000 2.265 3 R HA 0.698 5.038 4.340 -0.000 0.000 0.328 3 R C -0.387 175.912 176.300 -0.002 0.000 0.969 3 R CA -0.341 55.758 56.100 -0.002 0.000 0.832 3 R CB 1.262 31.561 30.300 -0.001 0.000 1.139 3 R HN 0.567 nan 8.270 nan 0.000 0.457 4 A N 6.556 129.374 122.820 -0.003 0.000 3.094 4 A HA 0.160 4.480 4.320 -0.000 0.000 0.288 4 A C 0.117 177.699 177.584 -0.003 0.000 1.519 4 A CA -0.695 51.340 52.037 -0.003 0.000 1.227 4 A CB -0.281 18.716 19.000 -0.004 0.000 1.175 4 A HN 0.815 nan 8.150 nan 0.000 0.568 5 K N -0.034 120.365 120.400 -0.002 0.000 2.402 5 K HA 0.092 4.412 4.320 -0.000 0.000 0.265 5 K C 0.729 177.328 176.600 -0.003 0.000 0.978 5 K CA 0.421 56.707 56.287 -0.002 0.000 0.913 5 K CB -0.036 32.464 32.500 -0.000 0.000 0.954 5 K HN 0.176 nan 8.250 nan 0.000 0.511 6 T N 0.773 115.326 114.554 -0.002 0.000 2.607 6 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 6 T C 1.522 176.220 174.700 -0.003 0.000 1.049 6 T CA 2.138 64.235 62.100 -0.004 0.000 1.162 6 T CB -0.908 67.960 68.868 -0.001 0.000 0.863 6 T HN 0.952 nan 8.240 nan 0.000 0.424 7 G N -0.247 108.553 108.800 -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 1.059 175.960 174.900 0.002 0.000 1.380 7 G CA 0.771 45.871 45.100 0.000 0.000 0.933 7 G HN 0.695 nan 8.290 nan 0.000 0.731 8 V N -0.154 119.759 119.914 -0.001 0.000 3.071 8 V HA 0.086 4.206 4.120 -0.000 0.000 0.244 8 V C 2.408 178.498 176.094 -0.006 0.000 1.644 8 V CA 1.059 63.359 62.300 0.001 0.000 1.090 8 V CB 0.346 32.169 31.823 0.000 0.000 0.981 8 V HN 0.683 nan 8.190 nan 0.000 0.422 9 V N 1.346 121.252 119.914 -0.012 0.000 2.311 9 V HA -0.397 3.723 4.120 -0.000 0.000 0.259 9 V C 2.421 178.491 176.094 -0.041 0.000 1.086 9 V CA 3.095 65.380 62.300 -0.024 0.000 1.078 9 V CB -0.927 30.881 31.823 -0.025 0.000 0.668 9 V HN 0.561 nan 8.190 nan 0.000 0.452 10 R N -0.161 120.314 120.500 -0.041 0.000 2.080 10 R HA -0.049 4.291 4.340 -0.000 0.000 0.222 10 R C 2.602 178.880 176.300 -0.036 0.000 1.107 10 R CA 1.112 57.164 56.100 -0.080 0.000 0.980 10 R CB -0.218 30.051 30.300 -0.053 0.000 0.879 10 R HN 0.469 nan 8.270 nan 0.000 0.439 11 R N 0.474 120.992 120.500 0.031 0.000 2.152 11 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 11 R C 2.059 178.398 176.300 0.064 0.000 1.117 11 R CA 1.351 57.498 56.100 0.079 0.000 0.981 11 R CB 0.012 30.342 30.300 0.050 0.000 0.870 11 R HN 0.200 nan 8.270 nan 0.000 0.451 12 R N 0.301 120.813 120.500 0.020 0.000 2.055 12 R HA -0.037 4.303 4.340 -0.000 0.000 0.228 12 R C 2.230 178.536 176.300 0.009 0.000 1.143 12 R CA 1.515 57.623 56.100 0.014 0.000 0.945 12 R CB -0.186 30.114 30.300 -0.001 0.000 0.841 12 R HN 0.136 nan 8.270 nan 0.000 0.429 13 K N -0.450 119.929 120.400 -0.035 0.000 2.293 13 K HA -0.219 4.101 4.320 -0.000 0.000 0.204 13 K C 1.762 178.349 176.600 -0.021 0.000 1.045 13 K CA 1.470 57.722 56.287 -0.059 0.000 0.933 13 K CB -0.160 32.261 32.500 -0.132 0.000 0.736 13 K HN 0.454 nan 8.250 nan 0.000 0.463 14 H N 0.249 119.320 119.070 0.000 0.000 2.320 14 H HA -0.012 4.544 4.556 -0.000 0.000 0.309 14 H C 1.942 177.263 175.328 -0.011 0.000 1.057 14 H CA 0.766 56.812 56.048 -0.004 0.000 1.374 14 H CB 0.281 30.040 29.762 -0.005 0.000 1.421 14 H HN -0.014 nan 8.280 nan 0.000 0.532 15 K N 2.256 122.730 120.400 0.123 0.000 2.574 15 K HA -0.125 4.195 4.320 -0.000 0.000 0.193 15 K C 1.507 178.124 176.600 0.029 0.000 1.035 15 K CA 0.971 57.285 56.287 0.047 0.000 0.982 15 K CB -0.034 32.481 32.500 0.024 0.000 0.795 15 K HN 0.312 nan 8.250 nan 0.000 0.491 16 K N 0.736 121.161 120.400 0.042 0.000 2.031 16 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 16 K C 1.796 178.408 176.600 0.019 0.000 1.049 16 K CA 0.801 57.102 56.287 0.023 0.000 0.939 16 K CB 0.074 32.588 32.500 0.023 0.000 0.717 16 K HN 0.010 nan 8.250 nan 0.000 0.438 17 I N 1.888 122.482 120.570 0.041 0.000 2.233 17 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 17 I C 2.397 178.506 176.117 -0.014 0.000 1.093 17 I CA 1.007 62.324 61.300 0.029 0.000 1.380 17 I CB -1.136 36.904 38.000 0.068 0.000 1.067 17 I HN 0.249 nan 8.210 nan 0.000 0.413 18 L N 0.527 121.744 121.223 -0.010 0.000 2.043 18 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 18 L C 2.627 179.454 176.870 -0.072 0.000 1.075 18 L CA 1.641 56.453 54.840 -0.048 0.000 0.752 18 L CB -0.444 41.590 42.059 -0.041 0.000 0.891 18 L HN 0.280 nan 8.230 nan 0.000 0.432 19 K N -0.525 119.845 120.400 -0.051 0.000 2.031 19 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 19 K C 1.919 178.466 176.600 -0.088 0.000 1.049 19 K CA 0.747 56.998 56.287 -0.060 0.000 0.939 19 K CB -0.193 32.286 32.500 -0.034 0.000 0.717 19 K HN 0.163 nan 8.250 nan 0.000 0.438 20 L N 0.610 121.790 121.223 -0.072 0.000 2.450 20 L HA -0.075 4.265 4.340 -0.000 0.000 0.224 20 L C 0.903 177.666 176.870 -0.179 0.000 1.149 20 L CA 1.301 56.092 54.840 -0.081 0.000 0.816 20 L CB -0.531 41.511 42.059 -0.029 0.000 0.932 20 L HN 0.067 nan 8.230 nan 0.000 0.449 21 A N -0.641 122.023 122.820 -0.261 0.000 2.705 21 A HA 0.244 4.564 4.320 -0.000 0.000 0.294 21 A C 0.338 177.513 177.584 -0.683 0.000 1.039 21 A CA -0.487 51.197 52.037 -0.589 0.000 1.005 21 A CB 0.087 18.900 19.000 -0.311 0.000 1.192 21 A HN -0.035 nan 8.150 nan 0.000 0.513 22 K N -0.687 119.455 120.400 -0.429 0.000 2.090 22 K HA 0.550 4.870 4.320 -0.000 0.000 0.250 22 K C 1.266 177.717 176.600 -0.248 0.000 1.004 22 K CA 0.716 56.843 56.287 -0.266 0.000 0.919 22 K CB 1.126 33.541 32.500 -0.142 0.000 1.045 22 K HN 0.909 nan 8.250 nan 0.000 0.471 23 G N 0.438 109.193 108.800 -0.075 0.000 2.241 23 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 23 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 23 G C 0.417 175.449 174.900 0.220 0.000 0.998 23 G CA 0.026 45.155 45.100 0.048 0.000 0.621 23 G HN 0.556 nan 8.290 nan 0.000 0.519 24 Y N -0.729 119.603 120.300 0.054 0.000 2.223 24 Y HA 0.177 4.727 4.550 -0.000 0.000 0.352 24 Y C 1.960 177.949 175.900 0.149 0.000 1.293 24 Y CA -0.524 57.635 58.100 0.098 0.000 1.601 24 Y CB 0.275 38.776 38.460 0.069 0.000 1.407 24 Y HN 0.305 nan 8.280 nan 0.000 0.639 25 W N 0.617 121.996 121.300 0.133 0.000 1.428 25 W HA -0.154 4.506 4.660 -0.000 0.000 0.268 25 W C 1.249 177.797 176.519 0.048 0.000 0.795 25 W CA 1.447 58.824 57.345 0.054 0.000 0.926 25 W CB -0.753 28.709 29.460 0.003 0.000 1.034 25 W HN 0.644 nan 8.180 nan 0.000 0.533 26 G N -0.094 108.382 108.800 -0.540 0.000 2.593 26 G HA2 0.024 3.984 3.960 -0.000 0.000 0.212 26 G HA3 0.024 3.984 3.960 -0.000 0.000 0.212 26 G C 0.972 175.743 174.900 -0.216 0.000 1.934 26 G CA 0.078 44.810 45.100 -0.612 0.000 0.861 26 G HN 0.288 nan 8.290 nan 0.000 0.629 27 L N 0.747 121.906 121.223 -0.106 0.000 2.599 27 L HA 0.186 4.526 4.340 -0.000 0.000 0.230 27 L C 2.760 179.627 176.870 -0.004 0.000 1.141 27 L CA 0.064 54.870 54.840 -0.057 0.000 0.877 27 L CB -0.178 41.857 42.059 -0.041 0.000 1.009 27 L HN 0.244 nan 8.230 nan 0.000 0.447 28 R N 0.190 120.722 120.500 0.053 0.000 2.237 28 R HA -0.089 4.251 4.340 -0.000 0.000 0.219 28 R C 1.958 178.358 176.300 0.167 0.000 1.080 28 R CA 1.444 57.622 56.100 0.130 0.000 0.995 28 R CB -0.008 30.407 30.300 0.191 0.000 0.875 28 R HN 0.368 nan 8.270 nan 0.000 0.462 29 S N -1.216 114.532 115.700 0.079 0.000 2.666 29 S HA 0.228 4.698 4.470 -0.000 0.000 0.239 29 S C 1.075 175.648 174.600 -0.044 0.000 1.031 29 S CA -0.553 57.657 58.200 0.016 0.000 1.015 29 S CB 0.625 63.836 63.200 0.018 0.000 0.981 29 S HN -0.024 nan 8.310 nan 0.000 0.547 30 K N 1.394 121.763 120.400 -0.053 0.000 2.474 30 K HA 0.304 4.624 4.320 -0.000 0.000 0.202 30 K C 0.551 177.103 176.600 -0.079 0.000 1.248 30 K CA 0.273 56.517 56.287 -0.071 0.000 0.946 30 K CB 0.389 32.840 32.500 -0.081 0.000 1.102 30 K HN 0.354 nan 8.250 nan 0.000 0.541 31 S N 0.896 116.553 115.700 -0.072 0.000 2.416 31 S HA 0.313 4.783 4.470 -0.000 0.000 0.287 31 S C 1.126 175.654 174.600 -0.119 0.000 1.139 31 S CA -0.429 57.716 58.200 -0.091 0.000 1.058 31 S CB -0.568 62.592 63.200 -0.067 0.000 0.967 31 S HN 0.248 nan 8.310 nan 0.000 0.495 32 F N 4.954 124.781 119.950 -0.204 0.000 2.608 32 F HA 0.073 4.600 4.527 -0.000 0.000 0.293 32 F C 1.822 177.511 175.800 -0.185 0.000 1.163 32 F CA 1.151 58.958 58.000 -0.322 0.000 1.488 32 F CB -1.357 37.127 39.000 -0.860 0.000 1.116 32 F HN 1.010 nan 8.300 nan 0.000 0.613 33 R N -2.658 117.776 120.500 -0.109 0.000 2.688 33 R HA 0.130 4.470 4.340 -0.000 0.000 0.236 33 R C 1.496 177.745 176.300 -0.084 0.000 0.981 33 R CA -0.017 56.048 56.100 -0.059 0.000 1.139 33 R CB -0.458 29.831 30.300 -0.020 0.000 1.677 33 R HN 0.172 nan 8.270 nan 0.000 0.554 34 K N 1.697 122.055 120.400 -0.069 0.000 2.057 34 K HA 0.135 4.455 4.320 -0.000 0.000 0.206 34 K C 2.061 178.625 176.600 -0.060 0.000 1.050 34 K CA 1.629 57.883 56.287 -0.055 0.000 0.935 34 K CB -0.176 32.309 32.500 -0.025 0.000 0.715 34 K HN 0.262 nan 8.250 nan 0.000 0.439 35 A N 1.682 124.481 122.820 -0.035 0.000 1.851 35 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 35 A C 2.256 179.786 177.584 -0.090 0.000 1.195 35 A CA 2.128 54.171 52.037 0.011 0.000 0.622 35 A CB -0.700 18.296 19.000 -0.005 0.000 0.831 35 A HN 0.354 nan 8.150 nan 0.000 0.444 36 R N 0.066 120.473 120.500 -0.154 0.000 2.140 36 R HA -0.246 4.094 4.340 -0.000 0.000 0.250 36 R C 1.979 177.761 176.300 -0.864 0.000 1.150 36 R CA 2.241 58.136 56.100 -0.342 0.000 0.966 36 R CB -0.415 29.763 30.300 -0.203 0.000 0.869 36 R HN 0.728 nan 8.270 nan 0.000 0.445 37 E N -0.973 118.867 120.200 -0.600 0.000 2.106 37 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 37 E C 1.883 178.222 176.600 -0.434 0.000 0.984 37 E CA 1.731 57.764 56.400 -0.612 0.000 0.806 37 E CB -0.022 29.527 29.700 -0.252 0.000 0.750 37 E HN 0.457 nan 8.360 nan 0.000 0.458 38 T N 1.739 116.143 114.554 -0.249 0.000 2.904 38 T HA -0.037 4.313 4.350 -0.000 0.000 0.267 38 T C 1.987 176.628 174.700 -0.098 0.000 1.059 38 T CA 0.523 62.534 62.100 -0.148 0.000 1.137 38 T CB -0.074 68.739 68.868 -0.092 0.000 0.879 38 T HN 0.083 nan 8.240 nan 0.000 0.467 39 L N 0.043 121.224 121.223 -0.070 0.000 2.131 39 L HA -0.005 4.335 4.340 -0.000 0.000 0.210 39 L C 2.209 179.167 176.870 0.147 0.000 1.092 39 L CA 1.387 56.264 54.840 0.061 0.000 0.759 39 L CB -0.637 41.467 42.059 0.076 0.000 0.903 39 L HN 0.347 nan 8.230 nan 0.000 0.435 40 F N -0.288 119.638 119.950 -0.042 0.000 2.186 40 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 40 F C 2.672 178.374 175.800 -0.163 0.000 1.090 40 F CA 0.175 58.127 58.000 -0.079 0.000 1.307 40 F CB -0.351 38.608 39.000 -0.068 0.000 1.019 40 F HN 0.092 nan 8.300 nan 0.000 0.489 41 A N 0.788 123.578 122.820 -0.051 0.000 1.845 41 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 41 A C 2.408 179.650 177.584 -0.570 0.000 1.195 41 A CA 1.768 53.587 52.037 -0.363 0.000 0.616 41 A CB -1.243 17.551 19.000 -0.342 0.000 0.832 41 A HN 0.304 nan 8.150 nan 0.000 0.443 42 A N -0.509 122.152 122.820 -0.265 0.000 1.841 42 A HA 0.073 4.393 4.320 -0.000 0.000 0.216 42 A C 2.545 180.111 177.584 -0.031 0.000 1.199 42 A CA 2.274 54.256 52.037 -0.092 0.000 0.621 42 A CB -1.712 17.332 19.000 0.073 0.000 0.835 42 A HN 0.971 nan 8.150 nan 0.000 0.445 43 G N -0.396 108.416 108.800 0.020 0.000 2.545 43 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.222 43 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.222 43 G C 1.551 176.475 174.900 0.039 0.000 1.126 43 G CA 1.261 46.391 45.100 0.049 0.000 0.754 43 G HN 0.579 nan 8.290 nan 0.000 0.583 44 N N -0.711 117.968 118.700 -0.035 0.000 2.270 44 N HA -0.033 4.707 4.740 -0.000 0.000 0.181 44 N C 1.830 177.403 175.510 0.105 0.000 1.016 44 N CA 0.628 53.679 53.050 0.001 0.000 0.870 44 N CB -0.086 38.352 38.487 -0.082 0.000 0.979 44 N HN 0.585 nan 8.380 nan 0.000 0.431 45 Y N 1.133 121.381 120.300 -0.087 0.000 2.090 45 Y HA -0.178 4.372 4.550 -0.000 0.000 0.274 45 Y C 2.694 178.392 175.900 -0.338 0.000 1.110 45 Y CA 0.679 58.562 58.100 -0.363 0.000 1.092 45 Y CB -0.432 37.739 38.460 -0.482 0.000 0.992 45 Y HN 0.044 nan 8.280 nan 0.000 0.479 46 A N 0.023 122.858 122.820 0.025 0.000 1.985 46 A HA -0.361 3.959 4.320 -0.000 0.000 0.223 46 A C 1.979 179.649 177.584 0.143 0.000 1.189 46 A CA 2.457 54.550 52.037 0.094 0.000 0.658 46 A CB -1.609 17.462 19.000 0.118 0.000 0.820 46 A HN 0.740 nan 8.150 nan 0.000 0.464 47 Y N 0.069 120.398 120.300 0.048 0.000 2.163 47 Y HA 0.048 4.598 4.550 -0.000 0.000 0.288 47 Y C 2.519 178.465 175.900 0.078 0.000 1.136 47 Y CA 1.426 59.560 58.100 0.055 0.000 1.147 47 Y CB -0.503 37.978 38.460 0.036 0.000 0.987 47 Y HN 0.278 nan 8.280 nan 0.000 0.509 48 A N -1.203 121.643 122.820 0.043 0.000 2.119 48 A HA -0.071 4.248 4.320 -0.000 0.000 0.216 48 A C 1.404 179.044 177.584 0.094 0.000 1.152 48 A CA 1.244 53.270 52.037 -0.020 0.000 0.708 48 A CB -0.822 18.283 19.000 0.175 0.000 0.805 48 A HN 0.622 nan 8.150 nan 0.000 0.460 49 H N -0.447 118.586 119.070 -0.061 0.000 2.525 49 H HA 0.157 4.713 4.556 -0.000 0.000 0.275 49 H C 2.107 177.374 175.328 -0.103 0.000 0.984 49 H CA 0.745 56.745 56.048 -0.079 0.000 1.264 49 H CB 0.024 29.762 29.762 -0.039 0.000 1.432 49 H HN 0.459 nan 8.280 nan 0.000 0.549 50 R N 0.404 120.909 120.500 0.008 0.000 2.073 50 R HA -0.016 4.324 4.340 -0.000 0.000 0.229 50 R C 1.666 177.913 176.300 -0.089 0.000 1.120 50 R CA 0.714 56.792 56.100 -0.036 0.000 0.967 50 R CB 0.165 30.442 30.300 -0.038 0.000 0.862 50 R HN 0.132 nan 8.270 nan 0.000 0.436 51 K N 0.337 120.640 120.400 -0.161 0.000 2.362 51 K HA -0.050 4.270 4.320 -0.000 0.000 0.200 51 K C 1.890 178.421 176.600 -0.115 0.000 1.046 51 K CA 0.660 56.856 56.287 -0.151 0.000 0.952 51 K CB 0.068 32.439 32.500 -0.214 0.000 0.753 51 K HN 0.044 nan 8.250 nan 0.000 0.466 52 R N 0.816 121.243 120.500 -0.120 0.000 2.064 52 R HA 0.062 4.402 4.340 -0.000 0.000 0.221 52 R C 2.169 178.349 176.300 -0.201 0.000 1.136 52 R CA 0.713 56.714 56.100 -0.165 0.000 0.980 52 R CB -0.566 29.597 30.300 -0.228 0.000 0.876 52 R HN 0.125 nan 8.270 nan 0.000 0.437 53 R N 1.051 121.435 120.500 -0.194 0.000 2.204 53 R HA -0.184 4.156 4.340 -0.000 0.000 0.253 53 R C 1.703 177.891 176.300 -0.187 0.000 1.172 53 R CA 1.515 57.468 56.100 -0.246 0.000 0.994 53 R CB 0.089 30.312 30.300 -0.128 0.000 0.874 53 R HN -0.019 nan 8.270 nan 0.000 0.462 54 K N 0.781 121.123 120.400 -0.096 0.000 1.969 54 K HA -0.211 4.109 4.320 -0.000 0.000 0.223 54 K C 1.945 178.473 176.600 -0.121 0.000 1.048 54 K CA 2.235 58.496 56.287 -0.044 0.000 0.983 54 K CB -0.700 31.782 32.500 -0.029 0.000 0.738 54 K HN 0.440 nan 8.250 nan 0.000 0.446 55 R N 1.216 121.634 120.500 -0.135 0.000 2.249 55 R HA -0.081 4.259 4.340 -0.000 0.000 0.230 55 R C 1.212 177.367 176.300 -0.241 0.000 1.121 55 R CA 1.417 57.421 56.100 -0.160 0.000 0.997 55 R CB -0.378 29.849 30.300 -0.122 0.000 0.867 55 R HN 0.191 nan 8.270 nan 0.000 0.465 56 D N 0.127 120.334 120.400 -0.321 0.000 2.312 56 D HA -0.047 4.593 4.640 -0.000 0.000 0.211 56 D C 1.300 177.300 176.300 -0.500 0.000 0.964 56 D CA 0.956 54.703 54.000 -0.421 0.000 0.877 56 D CB 0.009 40.488 40.800 -0.535 0.000 0.924 56 D HN 0.339 nan 8.370 nan 0.000 0.515 57 F N 0.347 119.979 119.950 -0.530 0.000 2.453 57 F HA 0.145 4.672 4.527 -0.000 0.000 0.284 57 F C 2.277 177.260 175.800 -1.361 0.000 1.065 57 F CA -0.316 57.091 58.000 -0.989 0.000 1.411 57 F CB 0.344 38.730 39.000 -1.022 0.000 1.131 57 F HN -0.305 nan 8.300 nan 0.000 0.582 58 R N 0.319 120.427 120.500 -0.654 0.000 2.276 58 R HA -0.164 4.176 4.340 -0.000 0.000 0.243 58 R C 1.825 178.026 176.300 -0.165 0.000 1.161 58 R CA 1.048 56.979 56.100 -0.283 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 -0.348 119.994 120.500 -0.262 0.000 2.121 59 R HA 0.134 4.474 4.340 -0.000 0.000 0.206 59 R C 2.212 178.429 176.300 -0.139 0.000 1.094 59 R CA -0.004 55.994 56.100 -0.170 0.000 1.055 59 R CB -0.253 29.944 30.300 -0.171 0.000 0.964 59 R HN 0.122 nan 8.270 nan 0.000 0.473 60 L N 0.695 121.801 121.223 -0.194 0.000 2.137 60 L HA -0.237 4.103 4.340 -0.000 0.000 0.213 60 L C 1.453 178.364 176.870 0.068 0.000 1.085 60 L CA 1.820 56.618 54.840 -0.070 0.000 0.760 60 L CB -0.383 41.674 42.059 -0.003 0.000 0.893 60 L HN 0.329 nan 8.230 nan 0.000 0.434 61 W N 0.081 121.397 121.300 0.028 0.000 2.360 61 W HA -0.154 4.506 4.660 -0.000 0.000 0.323 61 W C 2.458 178.954 176.519 -0.038 0.000 1.181 61 W CA -0.021 57.320 57.345 -0.007 0.000 1.261 61 W CB -1.390 28.071 29.460 0.002 0.000 1.195 61 W HN 0.002 nan 8.180 nan 0.000 0.454 62 I N 0.605 121.288 120.570 0.188 0.000 2.285 62 I HA -0.304 3.866 4.170 -0.000 0.000 0.254 62 I C 1.984 178.024 176.117 -0.130 0.000 1.093 62 I CA 1.366 62.617 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 -0.137 nan 8.210 nan 0.000 0.435 63 V N 0.651 120.536 119.914 -0.048 0.000 2.249 63 V HA -0.191 3.929 4.120 -0.000 0.000 0.239 63 V C 2.538 178.642 176.094 0.016 0.000 1.038 63 V CA 1.510 63.787 62.300 -0.037 0.000 1.005 63 V CB -0.633 31.171 31.823 -0.031 0.000 0.646 63 V HN 0.295 nan 8.190 nan 0.000 0.455 64 R N -0.348 120.175 120.500 0.038 0.000 2.204 64 R HA -0.204 4.136 4.340 -0.000 0.000 0.253 64 R C 2.003 178.317 176.300 0.023 0.000 1.172 64 R CA 1.706 57.821 56.100 0.025 0.000 0.994 64 R CB -0.566 29.753 30.300 0.032 0.000 0.874 64 R HN 0.502 nan 8.270 nan 0.000 0.462 65 I N 0.202 120.821 120.570 0.082 0.000 2.201 65 I HA -0.227 3.943 4.170 -0.000 0.000 0.233 65 I C 2.068 178.327 176.117 0.237 0.000 1.067 65 I CA 1.129 62.535 61.300 0.177 0.000 1.354 65 I CB -0.423 37.690 38.000 0.189 0.000 1.108 65 I HN 0.095 nan 8.210 nan 0.000 0.411 66 N N 1.077 119.916 118.700 0.232 0.000 2.405 66 N HA -0.166 4.574 4.740 -0.000 0.000 0.189 66 N C 0.720 176.330 175.510 0.167 0.000 1.021 66 N CA 1.254 54.452 53.050 0.246 0.000 0.891 66 N CB 0.019 38.591 38.487 0.143 0.000 0.955 66 N HN 0.377 nan 8.380 nan 0.000 0.443 67 A N -1.898 120.990 122.820 0.114 0.000 3.106 67 A HA 0.765 5.085 4.320 -0.000 0.000 0.306 67 A C 0.635 178.254 177.584 0.059 0.000 1.192 67 A CA 0.114 52.196 52.037 0.075 0.000 0.994 67 A CB -0.072 18.951 19.000 0.037 0.000 1.107 67 A HN 0.335 nan 8.150 nan 0.000 0.585 68 A N -1.451 121.431 122.820 0.103 0.000 1.784 68 A HA 0.098 4.418 4.320 -0.000 0.000 0.185 68 A C 1.537 179.217 177.584 0.160 0.000 1.964 68 A CA 0.916 52.982 52.037 0.048 0.000 1.540 68 A CB -0.904 18.031 19.000 -0.109 0.000 1.588 68 A HN 1.378 nan 8.150 nan 0.000 0.320 69 C N -0.120 119.404 119.300 0.373 0.000 2.626 69 C HA 0.482 4.942 4.460 -0.000 0.000 0.266 69 C C 1.909 177.047 174.990 0.247 0.000 1.317 69 C CA 0.644 59.906 59.018 0.407 0.000 1.716 69 C CB -1.436 26.772 27.740 0.779 0.000 1.819 69 C HN 0.508 nan 8.230 nan 0.000 0.578 70 R N 0.199 120.813 120.500 0.190 0.000 2.254 70 R HA 0.134 4.474 4.340 -0.000 0.000 0.195 70 R C 2.257 178.633 176.300 0.127 0.000 0.957 70 R CA 0.476 56.665 56.100 0.149 0.000 1.024 70 R CB -0.211 30.162 30.300 0.122 0.000 0.952 70 R HN 0.635 nan 8.270 nan 0.000 0.484 71 Q N -1.056 118.809 119.800 0.109 0.000 2.435 71 Q HA -0.065 4.275 4.340 -0.000 0.000 0.207 71 Q C 0.156 176.310 176.000 0.258 0.000 0.956 71 Q CA 0.847 56.721 55.803 0.117 0.000 0.917 71 Q CB 0.350 29.119 28.738 0.051 0.000 0.997 71 Q HN 0.575 nan 8.270 nan 0.000 0.497 72 H N -1.480 117.649 119.070 0.098 0.000 2.472 72 H HA 0.221 4.777 4.556 -0.000 0.000 0.287 72 H C 0.908 176.257 175.328 0.035 0.000 1.112 72 H CA -0.322 55.759 56.048 0.054 0.000 1.021 72 H CB 0.783 30.566 29.762 0.035 0.000 1.635 72 H HN 0.387 nan 8.280 nan 0.000 0.559 73 G N 1.706 110.603 108.800 0.162 0.000 5.452 73 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.310 73 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.310 73 G C 0.501 175.462 174.900 0.101 0.000 1.392 73 G CA 0.292 45.453 45.100 0.102 0.000 0.942 73 G HN 0.372 nan 8.290 nan 0.000 0.776 74 L N 1.948 123.225 121.223 0.089 0.000 2.498 74 L HA 0.494 4.834 4.340 -0.000 0.000 0.293 74 L C 0.336 177.288 176.870 0.137 0.000 1.271 74 L CA 0.253 55.145 54.840 0.088 0.000 0.831 74 L CB -0.312 41.775 42.059 0.047 0.000 1.091 74 L HN 0.990 nan 8.230 nan 0.000 0.535 75 N N -0.274 118.512 118.700 0.143 0.000 2.518 75 N HA 0.204 4.944 4.740 -0.000 0.000 0.284 75 N C 0.518 176.176 175.510 0.246 0.000 1.230 75 N CA -0.350 52.813 53.050 0.188 0.000 0.941 75 N CB -0.126 38.453 38.487 0.152 0.000 1.219 75 N HN 0.771 nan 8.380 nan 0.000 0.560 76 Y N 0.509 120.896 120.300 0.144 0.000 2.097 76 Y HA -0.251 4.299 4.550 -0.000 0.000 0.282 76 Y C 2.495 178.470 175.900 0.126 0.000 1.152 76 Y CA 2.986 61.163 58.100 0.128 0.000 1.136 76 Y CB -0.609 37.888 38.460 0.062 0.000 0.975 76 Y HN 0.674 nan 8.280 nan 0.000 0.498 77 S N -1.447 114.407 115.700 0.256 0.000 2.413 77 S HA -0.279 4.191 4.470 -0.000 0.000 0.237 77 S C 1.802 176.438 174.600 0.059 0.000 1.044 77 S CA 1.986 60.273 58.200 0.145 0.000 1.024 77 S CB -1.189 62.094 63.200 0.139 0.000 0.829 77 S HN 0.577 nan 8.310 nan 0.000 0.475 78 T N 0.909 115.513 114.554 0.083 0.000 2.815 78 T HA 0.194 4.544 4.350 -0.000 0.000 0.244 78 T C 1.180 175.933 174.700 0.089 0.000 1.040 78 T CA 0.692 62.849 62.100 0.096 0.000 1.176 78 T CB -0.771 68.149 68.868 0.086 0.000 0.880 78 T HN 0.457 nan 8.240 nan 0.000 0.414 79 F N 1.428 121.310 119.950 -0.115 0.000 2.101 79 F HA -0.291 4.236 4.527 -0.000 0.000 0.298 79 F C 1.907 177.568 175.800 -0.232 0.000 1.076 79 F CA 1.124 59.019 58.000 -0.176 0.000 1.248 79 F CB -0.061 38.833 39.000 -0.177 0.000 0.999 79 F HN 0.107 nan 8.300 nan 0.000 0.488 80 I N -0.320 120.226 120.570 -0.040 0.000 2.333 80 I HA -0.235 3.935 4.170 -0.000 0.000 0.246 80 I C 2.249 178.376 176.117 0.016 0.000 1.106 80 I CA 1.566 62.788 61.300 -0.131 0.000 1.411 80 I CB -1.764 35.975 38.000 -0.436 0.000 1.082 80 I HN 0.246 nan 8.210 nan 0.000 0.420 81 H N 1.150 120.179 119.070 -0.067 0.000 2.457 81 H HA -0.091 4.465 4.556 -0.000 0.000 0.297 81 H C 2.109 177.424 175.328 -0.023 0.000 1.092 81 H CA 1.617 57.646 56.048 -0.032 0.000 1.309 81 H CB -0.375 29.375 29.762 -0.021 0.000 1.382 81 H HN 0.268 nan 8.280 nan 0.000 0.535 82 G N -0.043 108.695 108.800 -0.103 0.000 2.394 82 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.214 82 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.214 82 G C 1.531 176.354 174.900 -0.129 0.000 1.176 82 G CA 0.680 45.669 45.100 -0.184 0.000 0.786 82 G HN 0.346 nan 8.290 nan 0.000 0.533 83 L N 0.528 121.727 121.223 -0.041 0.000 2.046 83 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 83 L C 2.629 179.483 176.870 -0.026 0.000 1.077 83 L CA 1.596 56.427 54.840 -0.014 0.000 0.747 83 L CB -0.567 41.528 42.059 0.061 0.000 0.896 83 L HN 0.112 nan 8.230 nan 0.000 0.432 84 K N 0.076 120.466 120.400 -0.016 0.000 2.007 84 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 84 K C 2.186 178.769 176.600 -0.027 0.000 1.047 84 K CA 1.396 57.683 56.287 0.001 0.000 0.937 84 K CB -0.245 32.284 32.500 0.048 0.000 0.718 84 K HN 0.075 nan 8.250 nan 0.000 0.438 85 K N -0.161 120.185 120.400 -0.091 0.000 2.113 85 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 85 K C 1.835 178.376 176.600 -0.097 0.000 1.047 85 K CA 1.433 57.640 56.287 -0.133 0.000 0.928 85 K CB -0.249 32.034 32.500 -0.363 0.000 0.716 85 K HN 0.209 nan 8.250 nan 0.000 0.446 86 A N 0.057 122.817 122.820 -0.102 0.000 1.829 86 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 86 A C 1.635 179.191 177.584 -0.047 0.000 1.207 86 A CA 2.063 54.055 52.037 -0.075 0.000 0.622 86 A CB -0.769 18.186 19.000 -0.075 0.000 0.846 86 A HN 0.580 nan 8.150 nan 0.000 0.447 87 G N -1.532 107.247 108.800 -0.035 0.000 2.363 87 G HA2 0.089 4.048 3.960 -0.000 0.000 0.213 87 G HA3 0.089 4.048 3.960 -0.000 0.000 0.213 87 G C 0.072 174.963 174.900 -0.015 0.000 1.028 87 G CA -0.046 45.042 45.100 -0.020 0.000 0.822 87 G HN 1.347 nan 8.290 nan 0.000 0.536 88 I N -0.676 119.885 120.570 -0.015 0.000 2.442 88 I HA 0.575 4.745 4.170 -0.000 0.000 0.279 88 I C 0.782 176.899 176.117 -0.000 0.000 1.081 88 I CA -0.871 60.424 61.300 -0.009 0.000 1.197 88 I CB 0.471 38.464 38.000 -0.012 0.000 1.394 88 I HN 0.239 nan 8.210 nan 0.000 0.488 89 E N 4.055 124.255 120.200 0.000 0.000 2.321 89 E HA 0.117 4.466 4.350 -0.000 0.000 0.189 89 E C -0.045 176.555 176.600 -0.001 0.000 1.125 89 E CA -0.318 56.084 56.400 0.004 0.000 1.005 89 E CB -0.019 29.684 29.700 0.007 0.000 1.140 89 E HN 0.592 nan 8.360 nan 0.000 0.457 90 V N 0.868 120.781 119.914 -0.003 0.000 4.089 90 V HA -0.073 4.047 4.120 -0.000 0.000 0.267 90 V C 1.314 177.397 176.094 -0.018 0.000 0.997 90 V CA 0.504 62.798 62.300 -0.010 0.000 0.788 90 V CB 0.275 32.095 31.823 -0.005 0.000 1.175 90 V HN 0.451 nan 8.190 nan 0.000 0.383 91 D N -0.078 120.306 120.400 -0.027 0.000 3.877 91 D HA -0.344 4.296 4.640 -0.000 0.000 0.210 91 D C 1.052 177.290 176.300 -0.104 0.000 1.449 91 D CA 2.214 56.185 54.000 -0.048 0.000 2.322 91 D CB -0.665 40.125 40.800 -0.017 0.000 1.269 91 D HN 0.755 nan 8.370 nan 0.000 0.404 92 R N -0.482 119.978 120.500 -0.068 0.000 3.610 92 R HA -0.254 4.086 4.340 -0.000 0.000 0.274 92 R C 1.159 177.399 176.300 -0.100 0.000 1.123 92 R CA 1.781 57.844 56.100 -0.062 0.000 0.747 92 R CB -2.229 28.021 30.300 -0.082 0.000 1.149 92 R HN 0.661 nan 8.270 nan 0.000 0.471 93 K N -3.053 117.300 120.400 -0.079 0.000 5.191 93 K HA -0.409 3.911 4.320 -0.000 0.000 0.418 93 K C 1.228 177.585 176.600 -0.404 0.000 0.479 93 K CA 2.022 58.283 56.287 -0.043 0.000 1.786 93 K CB -1.568 31.062 32.500 0.217 0.000 1.038 93 K HN 0.425 nan 8.250 nan 0.000 0.609 94 N N 0.798 118.987 118.700 -0.852 0.000 2.120 94 N HA -0.086 4.654 4.740 -0.000 0.000 0.188 94 N C 1.111 176.042 175.510 -0.964 0.000 1.024 94 N CA 1.753 53.720 53.050 -1.804 0.000 0.852 94 N CB 0.027 37.614 38.487 -1.501 0.000 1.003 94 N HN 0.424 nan 8.380 nan 0.000 0.424 95 L N -0.163 120.757 121.223 -0.504 0.000 2.653 95 L HA 0.346 4.686 4.340 -0.000 0.000 0.231 95 L C 1.005 177.783 176.870 -0.154 0.000 1.153 95 L CA -0.067 54.600 54.840 -0.288 0.000 0.933 95 L CB -0.016 41.931 42.059 -0.186 0.000 1.175 95 L HN 0.149 nan 8.230 nan 0.000 0.473 96 A N -0.117 122.618 122.820 -0.142 0.000 2.359 96 A HA -0.042 4.278 4.320 -0.000 0.000 0.240 96 A C 1.517 179.062 177.584 -0.066 0.000 1.306 96 A CA 0.162 52.235 52.037 0.061 0.000 0.898 96 A CB -0.475 18.621 19.000 0.160 0.000 0.956 96 A HN 0.495 nan 8.150 nan 0.000 0.497 97 D N -0.036 120.273 120.400 -0.151 0.000 2.378 97 D HA -0.128 4.512 4.640 -0.000 0.000 0.227 97 D C 1.440 177.656 176.300 -0.140 0.000 1.012 97 D CA 0.160 54.065 54.000 -0.158 0.000 0.905 97 D CB -0.272 40.428 40.800 -0.165 0.000 0.895 97 D HN 0.509 nan 8.370 nan 0.000 0.532 98 L N 1.161 122.333 121.223 -0.086 0.000 1.956 98 L HA -0.230 4.110 4.340 -0.000 0.000 0.216 98 L C 2.922 179.685 176.870 -0.178 0.000 1.073 98 L CA 1.735 56.557 54.840 -0.030 0.000 0.762 98 L CB -0.814 41.344 42.059 0.165 0.000 0.889 98 L HN 0.070 nan 8.230 nan 0.000 0.433 99 A N -0.588 121.898 122.820 -0.557 0.000 2.067 99 A HA -0.206 4.114 4.320 -0.000 0.000 0.224 99 A C 2.215 179.535 177.584 -0.439 0.000 1.172 99 A CA 2.307 53.749 52.037 -0.991 0.000 0.662 99 A CB -0.896 16.845 19.000 -2.098 0.000 0.814 99 A HN 0.310 nan 8.150 nan 0.000 0.468 100 V N -1.075 118.665 119.914 -0.290 0.000 2.331 100 V HA -0.000 4.120 4.120 -0.000 0.000 0.242 100 V C 1.265 177.295 176.094 -0.107 0.000 1.034 100 V CA 1.253 63.455 62.300 -0.164 0.000 1.027 100 V CB -0.446 31.306 31.823 -0.118 0.000 0.667 100 V HN 0.486 nan 8.190 nan 0.000 0.457 101 R N 0.924 121.370 120.500 -0.090 0.000 2.393 101 R HA 0.378 4.718 4.340 -0.000 0.000 0.310 101 R C -0.413 175.867 176.300 -0.033 0.000 0.968 101 R CA -0.340 55.729 56.100 -0.051 0.000 0.867 101 R CB 0.917 31.192 30.300 -0.042 0.000 1.124 101 R HN 0.600 nan 8.270 nan 0.000 0.450 102 E N 1.678 121.870 120.200 -0.013 0.000 2.513 102 E HA -0.164 4.186 4.350 -0.000 0.000 0.156 102 E C -1.956 174.664 176.600 0.034 0.000 1.740 102 E CA -0.070 56.337 56.400 0.011 0.000 0.646 102 E CB -0.680 29.029 29.700 0.014 0.000 1.080 102 E HN 0.449 nan 8.360 nan 0.000 0.345 103 P HA -0.228 nan 4.420 nan 0.000 0.217 103 P C 1.141 178.548 177.300 0.178 0.000 1.151 103 P CA 1.539 64.690 63.100 0.085 0.000 0.828 103 P CB 0.180 31.904 31.700 0.040 0.000 0.788 104 Q N 0.479 120.354 119.800 0.126 0.000 2.173 104 Q HA -0.143 4.197 4.340 -0.000 0.000 0.208 104 Q C 2.233 178.312 176.000 0.132 0.000 0.989 104 Q CA 1.614 57.490 55.803 0.122 0.000 0.872 104 Q CB -2.271 26.510 28.738 0.071 0.000 0.909 104 Q HN 0.138 nan 8.270 nan 0.000 0.420 105 V N 0.193 120.185 119.914 0.130 0.000 2.287 105 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 105 V C 1.919 178.121 176.094 0.180 0.000 1.053 105 V CA 1.863 64.237 62.300 0.124 0.000 1.027 105 V CB -0.727 31.165 31.823 0.115 0.000 0.646 105 V HN 0.247 nan 8.190 nan 0.000 0.447 106 F N 1.413 121.406 119.950 0.071 0.000 2.046 106 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 106 F C 2.428 178.288 175.800 0.100 0.000 1.123 106 F CA 1.539 59.606 58.000 0.111 0.000 1.199 106 F CB -0.865 38.194 39.000 0.099 0.000 0.972 106 F HN 0.076 nan 8.300 nan 0.000 0.474 107 A N -0.190 122.822 122.820 0.321 0.000 1.958 107 A HA -0.270 4.050 4.320 -0.000 0.000 0.221 107 A C 2.163 179.767 177.584 0.033 0.000 1.178 107 A CA 2.154 54.370 52.037 0.299 0.000 0.642 107 A CB -0.925 18.267 19.000 0.318 0.000 0.816 107 A HN 0.580 nan 8.150 nan 0.000 0.453 108 E N -0.556 119.652 120.200 0.014 0.000 2.106 108 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 108 E C 1.996 178.531 176.600 -0.110 0.000 0.984 108 E CA 1.121 57.495 56.400 -0.043 0.000 0.806 108 E CB -0.257 29.435 29.700 -0.013 0.000 0.750 108 E HN 0.683 nan 8.360 nan 0.000 0.458 109 L N 0.414 121.549 121.223 -0.146 0.000 2.005 109 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 109 L C 2.546 179.148 176.870 -0.446 0.000 1.072 109 L CA 0.776 55.476 54.840 -0.234 0.000 0.744 109 L CB -0.674 41.270 42.059 -0.190 0.000 0.895 109 L HN -0.022 nan 8.230 nan 0.000 0.433 110 V N -0.261 119.270 119.914 -0.638 0.000 2.277 110 V HA -0.336 3.784 4.120 -0.000 0.000 0.253 110 V C 2.611 178.467 176.094 -0.397 0.000 1.067 110 V CA 1.898 63.761 62.300 -0.727 0.000 1.047 110 V CB -0.618 31.008 31.823 -0.328 0.000 0.649 110 V HN 0.449 nan 8.190 nan 0.000 0.447 111 E N 0.181 120.232 120.200 -0.249 0.000 1.998 111 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 111 E C 2.390 178.887 176.600 -0.172 0.000 1.003 111 E CA 1.068 57.362 56.400 -0.177 0.000 0.829 111 E CB -0.547 29.076 29.700 -0.128 0.000 0.777 111 E HN 0.458 nan 8.360 nan 0.000 0.460 112 R N 0.596 121.004 120.500 -0.155 0.000 2.178 112 R HA -0.218 4.122 4.340 -0.000 0.000 0.257 112 R C 2.114 178.325 176.300 -0.149 0.000 1.163 112 R CA 1.386 57.409 56.100 -0.129 0.000 0.981 112 R CB -0.938 29.296 30.300 -0.111 0.000 0.878 112 R HN 0.219 nan 8.270 nan 0.000 0.454 113 A N 2.359 125.052 122.820 -0.212 0.000 1.821 113 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 113 A C 2.100 179.576 177.584 -0.179 0.000 1.214 113 A CA 1.729 53.635 52.037 -0.218 0.000 0.608 113 A CB -0.489 18.300 19.000 -0.352 0.000 0.862 113 A HN 0.407 nan 8.150 nan 0.000 0.448 114 K N -0.084 120.205 120.400 -0.185 0.000 2.211 114 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 114 K C 1.944 178.479 176.600 -0.107 0.000 1.047 114 K CA 1.407 57.617 56.287 -0.128 0.000 0.935 114 K CB -0.514 31.916 32.500 -0.117 0.000 0.728 114 K HN 0.313 nan 8.250 nan 0.000 0.452 115 A N 2.051 124.802 122.820 -0.115 0.000 1.933 115 A HA 0.011 4.331 4.320 -0.000 0.000 0.218 115 A C 2.359 179.891 177.584 -0.086 0.000 1.175 115 A CA 1.534 53.516 52.037 -0.092 0.000 0.628 115 A CB -0.617 18.327 19.000 -0.092 0.000 0.814 115 A HN 0.477 nan 8.150 nan 0.000 0.444 116 A N -1.406 121.352 122.820 -0.103 0.000 2.258 116 A HA 0.142 4.462 4.320 -0.000 0.000 0.206 116 A C 0.781 178.301 177.584 -0.106 0.000 1.222 116 A CA 0.406 52.380 52.037 -0.104 0.000 0.822 116 A CB -0.059 18.866 19.000 -0.125 0.000 0.804 116 A HN 0.377 nan 8.150 nan 0.000 0.483 117 Q N 0.309 120.055 119.800 -0.090 0.000 2.928 117 Q HA 0.264 4.604 4.340 -0.000 0.000 0.353 117 Q C 0.443 176.413 176.000 -0.048 0.000 0.870 117 Q CA 0.013 55.775 55.803 -0.068 0.000 0.963 117 Q CB 0.510 29.210 28.738 -0.064 0.000 1.419 117 Q HN 0.448 nan 8.270 nan 0.000 0.396 118 G N 0.000 108.774 108.800 -0.044 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 -0.035 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925