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 3pyr_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS XRKARETLFA 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 0.000 177.301 177.300 0.001 0.000 1.155 2 P CA 0.000 63.101 63.100 0.001 0.000 0.800 2 P CB 0.000 31.701 31.700 0.001 0.000 0.726 3 R N 1.946 122.447 120.500 0.002 0.000 2.590 3 R HA 0.653 4.993 4.340 -0.000 0.000 0.274 3 R C -0.466 175.835 176.300 0.002 0.000 1.061 3 R CA 0.014 56.115 56.100 0.002 0.000 1.081 3 R CB 0.498 30.800 30.300 0.002 0.000 0.984 3 R HN 0.459 nan 8.270 nan 0.000 0.448 4 A N 5.720 128.541 122.820 0.003 0.000 2.664 4 A HA 0.266 4.586 4.320 -0.000 0.000 0.338 4 A C -0.503 177.083 177.584 0.004 0.000 1.280 4 A CA -0.828 51.211 52.037 0.003 0.000 0.809 4 A CB 0.386 19.387 19.000 0.002 0.000 1.114 4 A HN 0.746 nan 8.150 nan 0.000 0.479 5 K N 0.478 120.881 120.400 0.004 0.000 2.402 5 K HA 0.017 4.337 4.320 -0.000 0.000 0.265 5 K C 1.087 177.691 176.600 0.007 0.000 0.978 5 K CA 0.546 56.836 56.287 0.006 0.000 0.913 5 K CB 0.399 32.903 32.500 0.006 0.000 0.954 5 K HN 0.615 nan 8.250 nan 0.000 0.511 6 T N 0.800 115.360 114.554 0.009 0.000 2.759 6 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 6 T C 1.164 175.870 174.700 0.011 0.000 1.042 6 T CA 1.226 63.333 62.100 0.011 0.000 1.140 6 T CB -0.368 68.510 68.868 0.017 0.000 0.864 6 T HN 0.907 nan 8.240 nan 0.000 0.455 7 G N 0.601 109.407 108.800 0.011 0.000 2.574 7 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.282 7 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.282 7 G C 0.978 175.886 174.900 0.013 0.000 1.257 7 G CA 0.124 45.230 45.100 0.010 0.000 0.956 7 G HN 0.349 nan 8.290 nan 0.000 0.560 8 V N 0.620 120.540 119.914 0.010 0.000 2.515 8 V HA -0.176 3.944 4.120 -0.000 0.000 0.250 8 V C 3.079 179.182 176.094 0.014 0.000 1.058 8 V CA 2.184 64.491 62.300 0.012 0.000 1.064 8 V CB -0.853 30.975 31.823 0.008 0.000 0.675 8 V HN 0.743 nan 8.190 nan 0.000 0.461 9 V N 0.473 120.392 119.914 0.008 0.000 2.236 9 V HA -0.429 3.691 4.120 -0.000 0.000 0.255 9 V C 2.589 178.682 176.094 -0.001 0.000 1.068 9 V CA 2.927 65.227 62.300 0.001 0.000 1.044 9 V CB -0.871 30.950 31.823 -0.003 0.000 0.653 9 V HN 0.532 nan 8.190 nan 0.000 0.448 10 R N -0.286 120.221 120.500 0.011 0.000 2.092 10 R HA -0.179 4.161 4.340 -0.000 0.000 0.231 10 R C 2.568 178.913 176.300 0.074 0.000 1.119 10 R CA 1.861 57.971 56.100 0.016 0.000 0.970 10 R CB -0.274 30.060 30.300 0.057 0.000 0.864 10 R HN 0.526 nan 8.270 nan 0.000 0.440 11 R N 0.446 120.999 120.500 0.087 0.000 2.081 11 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 11 R C 2.238 178.586 176.300 0.079 0.000 1.131 11 R CA 1.650 57.812 56.100 0.104 0.000 0.960 11 R CB -0.085 30.249 30.300 0.057 0.000 0.856 11 R HN 0.208 nan 8.270 nan 0.000 0.436 12 R N 0.340 120.862 120.500 0.036 0.000 2.073 12 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 12 R C 2.394 178.697 176.300 0.005 0.000 1.134 12 R CA 1.770 57.881 56.100 0.018 0.000 0.952 12 R CB -0.185 30.118 30.300 0.005 0.000 0.850 12 R HN 0.203 nan 8.270 nan 0.000 0.433 13 K N -0.579 119.805 120.400 -0.027 0.000 2.113 13 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 13 K C 1.894 178.440 176.600 -0.090 0.000 1.047 13 K CA 1.672 57.910 56.287 -0.082 0.000 0.928 13 K CB -0.161 32.249 32.500 -0.149 0.000 0.716 13 K HN 0.390 nan 8.250 nan 0.000 0.446 14 H N 0.411 119.475 119.070 -0.010 0.000 2.268 14 H HA -0.080 4.476 4.556 -0.000 0.000 0.304 14 H C 2.164 177.481 175.328 -0.018 0.000 1.064 14 H CA 1.893 57.934 56.048 -0.013 0.000 1.316 14 H CB 0.148 29.904 29.762 -0.009 0.000 1.386 14 H HN 0.141 nan 8.280 nan 0.000 0.496 15 K N 1.361 121.836 120.400 0.126 0.000 2.211 15 K HA -0.198 4.122 4.320 -0.000 0.000 0.204 15 K C 2.036 178.650 176.600 0.024 0.000 1.047 15 K CA 1.743 58.062 56.287 0.054 0.000 0.935 15 K CB -0.022 32.497 32.500 0.032 0.000 0.728 15 K HN 0.190 nan 8.250 nan 0.000 0.452 16 K N 1.388 121.799 120.400 0.017 0.000 2.032 16 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 16 K C 2.052 178.645 176.600 -0.012 0.000 1.048 16 K CA 1.664 57.949 56.287 -0.004 0.000 0.927 16 K CB -0.117 32.375 32.500 -0.013 0.000 0.712 16 K HN 0.254 nan 8.250 nan 0.000 0.441 17 I N 0.901 121.466 120.570 -0.009 0.000 2.233 17 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 17 I C 2.438 178.547 176.117 -0.013 0.000 1.093 17 I CA 0.754 62.041 61.300 -0.021 0.000 1.380 17 I CB -0.078 37.906 38.000 -0.027 0.000 1.067 17 I HN 0.286 nan 8.210 nan 0.000 0.413 18 L N 0.932 122.162 121.223 0.012 0.000 2.187 18 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 18 L C 2.439 179.289 176.870 -0.034 0.000 1.100 18 L CA 1.540 56.381 54.840 0.001 0.000 0.765 18 L CB -0.255 41.814 42.059 0.017 0.000 0.904 18 L HN 0.139 nan 8.230 nan 0.000 0.437 19 K N -0.800 119.580 120.400 -0.033 0.000 2.025 19 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 19 K C 1.958 178.510 176.600 -0.079 0.000 1.049 19 K CA 1.015 57.271 56.287 -0.051 0.000 0.933 19 K CB -0.216 32.264 32.500 -0.034 0.000 0.714 19 K HN 0.166 nan 8.250 nan 0.000 0.438 20 L N 0.863 122.046 121.223 -0.067 0.000 2.043 20 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 20 L C 2.238 179.008 176.870 -0.166 0.000 1.075 20 L CA 1.836 56.628 54.840 -0.081 0.000 0.752 20 L CB -1.389 40.644 42.059 -0.043 0.000 0.891 20 L HN 0.190 nan 8.230 nan 0.000 0.432 21 A N -1.440 121.284 122.820 -0.161 0.000 2.259 21 A HA -0.029 4.291 4.320 -0.000 0.000 0.208 21 A C 1.023 178.272 177.584 -0.557 0.000 1.201 21 A CA 0.042 51.895 52.037 -0.306 0.000 0.824 21 A CB -0.316 18.712 19.000 0.046 0.000 0.838 21 A HN 0.085 nan 8.150 nan 0.000 0.485 22 K N -0.514 119.672 120.400 -0.358 0.000 2.382 22 K HA 0.328 4.648 4.320 -0.000 0.000 0.275 22 K C 1.228 177.616 176.600 -0.353 0.000 1.009 22 K CA 0.943 57.068 56.287 -0.270 0.000 0.970 22 K CB 0.571 32.980 32.500 -0.152 0.000 0.934 22 K HN 0.687 nan 8.250 nan 0.000 0.479 23 G N 1.673 110.354 108.800 -0.199 0.000 2.213 23 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.236 23 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.236 23 G C 0.373 175.300 174.900 0.044 0.000 0.991 23 G CA -0.063 44.975 45.100 -0.103 0.000 0.629 23 G HN 0.562 nan 8.290 nan 0.000 0.517 24 Y N -1.069 119.265 120.300 0.058 0.000 2.296 24 Y HA 0.438 4.988 4.550 -0.000 0.000 0.396 24 Y C 1.000 176.993 175.900 0.155 0.000 1.347 24 Y CA -0.606 57.559 58.100 0.109 0.000 1.875 24 Y CB 0.378 38.892 38.460 0.089 0.000 1.685 24 Y HN 0.222 nan 8.280 nan 0.000 0.642 25 W N 1.129 122.546 121.300 0.194 0.000 2.429 25 W HA 0.414 5.074 4.660 -0.000 0.000 0.314 25 W C 0.097 176.656 176.519 0.066 0.000 1.062 25 W CA -0.033 57.368 57.345 0.092 0.000 1.211 25 W CB 0.682 30.175 29.460 0.055 0.000 1.305 25 W HN 0.826 nan 8.180 nan 0.000 0.476 26 G N 4.213 112.803 108.800 -0.349 0.000 2.574 26 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.282 26 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.282 26 G C 0.845 175.742 174.900 -0.006 0.000 1.257 26 G CA 0.546 45.525 45.100 -0.201 0.000 0.956 26 G HN 0.697 nan 8.290 nan 0.000 0.560 27 L N 0.390 121.638 121.223 0.041 0.000 2.263 27 L HA -0.093 4.247 4.340 -0.000 0.000 0.216 27 L C 2.998 179.913 176.870 0.074 0.000 1.111 27 L CA 1.806 56.672 54.840 0.044 0.000 0.773 27 L CB -0.432 41.655 42.059 0.046 0.000 0.906 27 L HN 0.608 nan 8.230 nan 0.000 0.439 28 R N 0.320 120.895 120.500 0.126 0.000 2.241 28 R HA -0.133 4.207 4.340 -0.000 0.000 0.224 28 R C 1.742 178.164 176.300 0.204 0.000 1.101 28 R CA 1.458 57.647 56.100 0.147 0.000 0.995 28 R CB 0.072 30.473 30.300 0.167 0.000 0.870 28 R HN 0.435 nan 8.270 nan 0.000 0.463 29 S N -1.369 114.431 115.700 0.167 0.000 2.749 29 S HA 0.241 4.711 4.470 -0.000 0.000 0.246 29 S C 0.238 174.861 174.600 0.038 0.000 1.023 29 S CA -0.713 57.565 58.200 0.129 0.000 1.012 29 S CB 0.745 64.009 63.200 0.107 0.000 0.942 29 S HN 0.071 nan 8.310 nan 0.000 0.531 30 K N 1.604 122.023 120.400 0.031 0.000 2.533 30 K HA 0.336 4.656 4.320 -0.000 0.000 0.202 30 K C -0.052 176.542 176.600 -0.009 0.000 1.096 30 K CA 0.189 56.475 56.287 -0.002 0.000 1.056 30 K CB 0.904 33.395 32.500 -0.016 0.000 0.890 30 K HN 0.533 nan 8.250 nan 0.000 0.552 34 K N 1.566 121.990 120.400 0.041 0.000 2.097 34 K HA 0.044 4.364 4.320 -0.000 0.000 0.206 34 K C 2.003 178.625 176.600 0.037 0.000 1.049 34 K CA 1.614 57.927 56.287 0.044 0.000 0.933 34 K CB -0.115 32.415 32.500 0.050 0.000 0.717 34 K HN 0.330 nan 8.250 nan 0.000 0.442 35 A N 1.864 124.717 122.820 0.054 0.000 1.917 35 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 35 A C 2.258 179.833 177.584 -0.016 0.000 1.182 35 A CA 1.898 53.985 52.037 0.082 0.000 0.633 35 A CB -0.574 18.488 19.000 0.103 0.000 0.819 35 A HN 0.304 nan 8.150 nan 0.000 0.448 36 R N -0.104 120.349 120.500 -0.078 0.000 2.097 36 R HA -0.231 4.109 4.340 -0.000 0.000 0.236 36 R C 2.130 178.190 176.300 -0.401 0.000 1.135 36 R CA 2.185 58.107 56.100 -0.295 0.000 0.934 36 R CB -0.431 29.746 30.300 -0.205 0.000 0.846 36 R HN 0.714 nan 8.270 nan 0.000 0.431 37 E N -0.852 119.306 120.200 -0.070 0.000 2.114 37 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 37 E C 1.932 178.541 176.600 0.015 0.000 1.008 37 E CA 2.027 58.507 56.400 0.132 0.000 0.810 37 E CB -0.177 29.590 29.700 0.112 0.000 0.739 37 E HN 0.463 nan 8.360 nan 0.000 0.456 38 T N 1.457 115.966 114.554 -0.076 0.000 2.788 38 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 38 T C 1.943 176.543 174.700 -0.167 0.000 1.044 38 T CA 0.784 62.785 62.100 -0.166 0.000 1.139 38 T CB -0.129 68.585 68.868 -0.258 0.000 0.867 38 T HN 0.096 nan 8.240 nan 0.000 0.454 39 L N -0.414 120.729 121.223 -0.135 0.000 2.093 39 L HA 0.036 4.376 4.340 -0.000 0.000 0.208 39 L C 2.261 179.067 176.870 -0.108 0.000 1.085 39 L CA 1.184 55.961 54.840 -0.106 0.000 0.755 39 L CB -0.625 41.340 42.059 -0.157 0.000 0.904 39 L HN 0.258 nan 8.230 nan 0.000 0.435 40 F N 0.239 120.160 119.950 -0.049 0.000 2.095 40 F HA -0.302 4.225 4.527 -0.000 0.000 0.298 40 F C 2.698 178.419 175.800 -0.133 0.000 1.104 40 F CA 0.963 58.921 58.000 -0.070 0.000 1.232 40 F CB -0.405 38.558 39.000 -0.063 0.000 0.987 40 F HN 0.064 nan 8.300 nan 0.000 0.475 41 A N 0.042 122.847 122.820 -0.025 0.000 1.902 41 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 41 A C 2.326 179.609 177.584 -0.502 0.000 1.181 41 A CA 1.621 53.458 52.037 -0.332 0.000 0.623 41 A CB -1.223 17.521 19.000 -0.427 0.000 0.818 41 A HN 0.341 nan 8.150 nan 0.000 0.443 42 A N -0.350 122.309 122.820 -0.268 0.000 1.877 42 A HA 0.101 4.421 4.320 -0.000 0.000 0.216 42 A C 2.455 180.062 177.584 0.038 0.000 1.186 42 A CA 2.031 54.013 52.037 -0.092 0.000 0.620 42 A CB -1.508 17.507 19.000 0.025 0.000 0.822 42 A HN 0.749 nan 8.150 nan 0.000 0.443 43 G N 0.055 108.881 108.800 0.043 0.000 2.459 43 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 43 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 43 G C 1.366 176.338 174.900 0.119 0.000 1.183 43 G CA 1.280 46.434 45.100 0.091 0.000 0.776 43 G HN 0.543 nan 8.290 nan 0.000 0.552 44 N N -0.275 118.474 118.700 0.082 0.000 2.223 44 N HA -0.056 4.684 4.740 -0.000 0.000 0.185 44 N C 1.851 177.497 175.510 0.228 0.000 1.016 44 N CA 0.745 53.871 53.050 0.128 0.000 0.863 44 N CB -0.422 38.109 38.487 0.074 0.000 0.983 44 N HN 0.629 nan 8.380 nan 0.000 0.429 45 Y N 0.643 120.947 120.300 0.007 0.000 2.163 45 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 45 Y C 2.437 178.281 175.900 -0.094 0.000 1.136 45 Y CA 0.466 58.498 58.100 -0.113 0.000 1.147 45 Y CB -0.073 38.439 38.460 0.086 0.000 0.987 45 Y HN 0.079 nan 8.280 nan 0.000 0.509 46 A N 0.252 123.232 122.820 0.268 0.000 1.851 46 A HA -0.320 4.000 4.320 -0.000 0.000 0.216 46 A C 1.963 179.647 177.584 0.167 0.000 1.195 46 A CA 1.855 54.029 52.037 0.229 0.000 0.622 46 A CB -1.641 17.480 19.000 0.201 0.000 0.831 46 A HN 0.629 nan 8.150 nan 0.000 0.444 47 Y N 0.676 121.010 120.300 0.057 0.000 2.241 47 Y HA -0.167 4.383 4.550 -0.000 0.000 0.286 47 Y C 2.441 178.342 175.900 0.002 0.000 1.166 47 Y CA 1.404 59.524 58.100 0.033 0.000 1.203 47 Y CB -0.294 38.184 38.460 0.030 0.000 0.977 47 Y HN 0.310 nan 8.280 nan 0.000 0.529 48 A N -1.002 121.783 122.820 -0.059 0.000 1.903 48 A HA -0.080 4.240 4.320 -0.000 0.000 0.213 48 A C 1.623 179.091 177.584 -0.194 0.000 1.185 48 A CA 1.127 53.043 52.037 -0.201 0.000 0.628 48 A CB -0.773 18.108 19.000 -0.198 0.000 0.830 48 A HN 0.585 nan 8.150 nan 0.000 0.446 49 H N -0.745 118.315 119.070 -0.017 0.000 2.556 49 H HA 0.113 4.669 4.556 -0.000 0.000 0.268 49 H C 1.907 177.218 175.328 -0.029 0.000 0.996 49 H CA 0.785 56.815 56.048 -0.029 0.000 1.157 49 H CB -0.044 29.715 29.762 -0.005 0.000 1.355 49 H HN 0.490 nan 8.280 nan 0.000 0.597 50 R N 0.539 121.051 120.500 0.020 0.000 2.075 50 R HA -0.026 4.314 4.340 -0.000 0.000 0.220 50 R C 1.815 178.081 176.300 -0.056 0.000 1.118 50 R CA 0.447 56.537 56.100 -0.015 0.000 0.986 50 R CB 0.406 30.669 30.300 -0.062 0.000 0.884 50 R HN -0.025 nan 8.270 nan 0.000 0.439 51 K N 0.415 120.732 120.400 -0.138 0.000 2.148 51 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 51 K C 1.963 178.532 176.600 -0.050 0.000 1.050 51 K CA 0.864 57.080 56.287 -0.118 0.000 0.942 51 K CB -0.114 32.277 32.500 -0.183 0.000 0.724 51 K HN 0.090 nan 8.250 nan 0.000 0.446 52 R N 0.929 121.416 120.500 -0.022 0.000 2.066 52 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 52 R C 2.299 178.602 176.300 0.005 0.000 1.131 52 R CA 0.985 57.088 56.100 0.004 0.000 0.955 52 R CB -0.461 29.883 30.300 0.072 0.000 0.851 52 R HN 0.232 nan 8.270 nan 0.000 0.432 53 R N 1.024 121.548 120.500 0.040 0.000 2.139 53 R HA -0.192 4.148 4.340 -0.000 0.000 0.243 53 R C 1.692 178.072 176.300 0.133 0.000 1.145 53 R CA 1.736 57.893 56.100 0.096 0.000 0.976 53 R CB 0.081 30.458 30.300 0.128 0.000 0.866 53 R HN -0.029 nan 8.270 nan 0.000 0.449 54 K N 0.292 120.726 120.400 0.057 0.000 1.965 54 K HA -0.101 4.219 4.320 -0.000 0.000 0.214 54 K C 2.018 178.614 176.600 -0.006 0.000 1.046 54 K CA 1.984 58.296 56.287 0.040 0.000 0.944 54 K CB -0.261 32.253 32.500 0.023 0.000 0.726 54 K HN 0.196 nan 8.250 nan 0.000 0.441 55 R N 1.063 121.546 120.500 -0.028 0.000 2.185 55 R HA -0.165 4.175 4.340 -0.000 0.000 0.247 55 R C 1.646 177.865 176.300 -0.135 0.000 1.159 55 R CA 1.529 57.590 56.100 -0.064 0.000 0.988 55 R CB -0.570 29.698 30.300 -0.054 0.000 0.871 55 R HN 0.285 nan 8.270 nan 0.000 0.458 56 D N 0.512 120.823 120.400 -0.149 0.000 2.078 56 D HA -0.145 4.495 4.640 -0.000 0.000 0.193 56 D C 1.748 177.751 176.300 -0.494 0.000 0.990 56 D CA 1.347 55.169 54.000 -0.297 0.000 0.827 56 D CB -0.311 40.294 40.800 -0.324 0.000 0.975 56 D HN 0.164 nan 8.370 nan 0.000 0.451 57 F N 1.100 120.725 119.950 -0.543 0.000 2.259 57 F HA 0.034 4.561 4.527 -0.000 0.000 0.298 57 F C 2.474 177.444 175.800 -1.384 0.000 1.088 57 F CA 0.528 57.865 58.000 -1.105 0.000 1.358 57 F CB -0.135 38.098 39.000 -1.278 0.000 1.040 57 F HN -0.188 nan 8.300 nan 0.000 0.505 58 R N 0.394 120.560 120.500 -0.557 0.000 2.115 58 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 58 R C 2.261 178.476 176.300 -0.141 0.000 1.133 58 R CA 2.089 58.093 56.100 -0.160 0.000 0.935 58 R CB -0.550 29.731 30.300 -0.032 0.000 0.853 58 R HN 0.269 nan 8.270 nan 0.000 0.433 59 R N 0.526 120.899 120.500 -0.211 0.000 2.090 59 R HA -0.053 4.287 4.340 -0.000 0.000 0.228 59 R C 2.509 178.684 176.300 -0.208 0.000 1.110 59 R CA 0.893 56.884 56.100 -0.182 0.000 0.973 59 R CB -0.502 29.692 30.300 -0.177 0.000 0.869 59 R HN 0.254 nan 8.270 nan 0.000 0.440 60 L N 0.390 121.401 121.223 -0.353 0.000 2.013 60 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 60 L C 1.907 178.706 176.870 -0.118 0.000 1.073 60 L CA 1.511 56.151 54.840 -0.334 0.000 0.753 60 L CB -0.224 41.487 42.059 -0.580 0.000 0.890 60 L HN 0.292 nan 8.230 nan 0.000 0.432 61 W N -0.305 120.996 121.300 0.000 0.000 2.378 61 W HA -0.160 4.500 4.660 0.000 0.000 0.313 61 W C 2.513 179.018 176.519 -0.024 0.000 1.197 61 W CA 0.183 57.536 57.345 0.013 0.000 1.304 61 W CB -0.996 28.496 29.460 0.053 0.000 1.148 61 W HN 0.137 nan 8.180 nan 0.000 0.494 62 I N 0.665 121.335 120.570 0.166 0.000 2.113 62 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 62 I C 2.285 178.358 176.117 -0.072 0.000 1.057 62 I CA 1.462 62.735 61.300 -0.045 0.000 1.314 62 I CB -1.866 35.981 38.000 -0.255 0.000 1.022 62 I HN -0.164 nan 8.210 nan 0.000 0.408 63 V N 1.302 121.177 119.914 -0.066 0.000 2.252 63 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 63 V C 2.737 178.835 176.094 0.008 0.000 1.056 63 V CA 1.852 64.124 62.300 -0.047 0.000 1.022 63 V CB -0.817 30.972 31.823 -0.056 0.000 0.641 63 V HN 0.383 nan 8.190 nan 0.000 0.445 64 R N -0.128 120.393 120.500 0.035 0.000 2.083 64 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 64 R C 2.222 178.538 176.300 0.026 0.000 1.137 64 R CA 1.991 58.111 56.100 0.033 0.000 0.951 64 R CB -0.858 29.482 30.300 0.068 0.000 0.851 64 R HN 0.482 nan 8.270 nan 0.000 0.434 65 I N 1.320 121.936 120.570 0.076 0.000 2.099 65 I HA -0.311 3.859 4.170 -0.000 0.000 0.239 65 I C 2.376 178.633 176.117 0.233 0.000 1.066 65 I CA 1.517 62.892 61.300 0.126 0.000 1.324 65 I CB -0.556 37.560 38.000 0.192 0.000 1.037 65 I HN 0.145 nan 8.210 nan 0.000 0.401 66 N N 1.333 120.179 118.700 0.243 0.000 2.069 66 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 66 N C 1.748 177.371 175.510 0.189 0.000 1.031 66 N CA 1.939 55.147 53.050 0.262 0.000 0.852 66 N CB -0.234 38.344 38.487 0.151 0.000 1.018 66 N HN 0.363 nan 8.380 nan 0.000 0.423 67 A N -0.524 122.361 122.820 0.108 0.000 2.125 67 A HA 0.140 4.460 4.320 -0.000 0.000 0.219 67 A C 2.164 179.797 177.584 0.082 0.000 1.156 67 A CA 1.742 53.823 52.037 0.073 0.000 0.671 67 A CB -0.706 18.311 19.000 0.029 0.000 0.794 67 A HN 0.466 nan 8.150 nan 0.000 0.459 68 A N -0.555 122.332 122.820 0.111 0.000 1.871 68 A HA -0.035 4.285 4.320 -0.000 0.000 0.211 68 A C 2.326 180.129 177.584 0.365 0.000 1.207 68 A CA 1.273 53.372 52.037 0.104 0.000 0.620 68 A CB -1.273 17.614 19.000 -0.187 0.000 0.860 68 A HN 1.123 nan 8.150 nan 0.000 0.450 69 C N -0.873 118.784 119.300 0.596 0.000 2.448 69 C HA 0.198 4.658 4.460 -0.000 0.000 0.280 69 C C 2.494 177.709 174.990 0.376 0.000 1.398 69 C CA 0.799 60.208 59.018 0.651 0.000 1.774 69 C CB -1.514 26.731 27.740 0.843 0.000 1.888 69 C HN 0.593 nan 8.230 nan 0.000 0.519 70 R N 1.012 121.680 120.500 0.280 0.000 2.148 70 R HA -0.135 4.205 4.340 -0.000 0.000 0.227 70 R C 2.509 178.888 176.300 0.132 0.000 1.103 70 R CA 1.426 57.635 56.100 0.182 0.000 0.983 70 R CB -0.432 29.954 30.300 0.144 0.000 0.874 70 R HN 0.777 nan 8.270 nan 0.000 0.451 71 Q N -0.730 119.140 119.800 0.115 0.000 2.119 71 Q HA -0.182 4.158 4.340 -0.000 0.000 0.201 71 Q C 1.366 177.365 176.000 -0.001 0.000 0.972 71 Q CA 1.235 57.052 55.803 0.023 0.000 0.847 71 Q CB 0.069 28.782 28.738 -0.041 0.000 0.903 71 Q HN 0.531 nan 8.270 nan 0.000 0.433 72 H N -1.000 118.147 119.070 0.128 0.000 2.495 72 H HA 0.087 4.643 4.556 -0.000 0.000 0.287 72 H C 0.560 175.919 175.328 0.052 0.000 1.033 72 H CA 1.318 57.417 56.048 0.084 0.000 1.307 72 H CB 0.488 30.296 29.762 0.077 0.000 1.401 72 H HN 0.485 nan 8.280 nan 0.000 0.555 73 G N 0.526 109.429 108.800 0.173 0.000 2.919 73 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.225 73 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.225 73 G C -0.388 174.571 174.900 0.097 0.000 1.117 73 G CA 0.129 45.295 45.100 0.111 0.000 1.033 73 G HN 0.502 nan 8.290 nan 0.000 0.532 74 L N -3.022 118.276 121.223 0.125 0.000 2.947 74 L HA 0.697 5.037 4.340 -0.000 0.000 0.267 74 L C -0.657 176.313 176.870 0.167 0.000 1.004 74 L CA -1.672 53.237 54.840 0.115 0.000 0.937 74 L CB 0.670 42.773 42.059 0.073 0.000 1.496 74 L HN -0.011 nan 8.230 nan 0.000 0.409 75 N N 0.867 119.659 118.700 0.153 0.000 2.479 75 N HA 0.067 4.807 4.740 -0.000 0.000 0.257 75 N C 0.352 176.021 175.510 0.265 0.000 1.232 75 N CA 0.054 53.217 53.050 0.188 0.000 0.920 75 N CB 0.598 39.173 38.487 0.147 0.000 1.105 75 N HN 0.922 nan 8.380 nan 0.000 0.444 76 Y N 2.137 122.535 120.300 0.163 0.000 2.165 76 Y HA -0.317 4.233 4.550 0.000 0.000 0.286 76 Y C 2.312 178.308 175.900 0.159 0.000 1.155 76 Y CA 2.366 60.562 58.100 0.160 0.000 1.164 76 Y CB -0.186 38.323 38.460 0.083 0.000 0.978 76 Y HN 0.648 nan 8.280 nan 0.000 0.513 77 S N -1.025 114.839 115.700 0.273 0.000 2.370 77 S HA -0.241 4.229 4.470 -0.000 0.000 0.226 77 S C 1.889 176.541 174.600 0.087 0.000 1.033 77 S CA 1.796 60.086 58.200 0.149 0.000 1.011 77 S CB -1.315 61.987 63.200 0.169 0.000 0.852 77 S HN 0.562 nan 8.310 nan 0.000 0.457 78 T N 2.068 116.695 114.554 0.121 0.000 2.674 78 T HA -0.027 4.323 4.350 -0.000 0.000 0.265 78 T C 1.302 176.093 174.700 0.152 0.000 1.039 78 T CA 1.394 63.571 62.100 0.128 0.000 1.150 78 T CB -0.701 68.229 68.868 0.102 0.000 0.864 78 T HN 0.367 nan 8.240 nan 0.000 0.427 79 F N 2.020 121.939 119.950 -0.051 0.000 2.015 79 F HA -0.198 4.329 4.527 0.000 0.000 0.297 79 F C 2.000 177.707 175.800 -0.156 0.000 1.141 79 F CA 1.024 58.957 58.000 -0.111 0.000 1.192 79 F CB -1.033 37.895 39.000 -0.119 0.000 0.957 79 F HN 0.021 nan 8.300 nan 0.000 0.491 80 I N 0.322 120.957 120.570 0.109 0.000 2.194 80 I HA -0.316 3.854 4.170 -0.000 0.000 0.246 80 I C 2.498 178.648 176.117 0.054 0.000 1.093 80 I CA 2.059 63.327 61.300 -0.053 0.000 1.355 80 I CB -1.300 36.491 38.000 -0.348 0.000 1.046 80 I HN 0.360 nan 8.210 nan 0.000 0.413 81 H N 0.409 119.472 119.070 -0.011 0.000 2.387 81 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 81 H C 2.253 177.581 175.328 -0.000 0.000 1.099 81 H CA 1.820 57.867 56.048 -0.001 0.000 1.315 81 H CB -0.632 29.131 29.762 0.003 0.000 1.380 81 H HN 0.291 nan 8.280 nan 0.000 0.513 82 G N 0.148 108.868 108.800 -0.133 0.000 2.421 82 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 82 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 82 G C 1.496 176.300 174.900 -0.161 0.000 1.171 82 G CA 0.927 45.901 45.100 -0.210 0.000 0.775 82 G HN 0.345 nan 8.290 nan 0.000 0.543 83 L N 0.632 121.824 121.223 -0.051 0.000 2.017 83 L HA 0.064 4.404 4.340 -0.000 0.000 0.208 83 L C 2.604 179.444 176.870 -0.051 0.000 1.073 83 L CA 1.617 56.444 54.840 -0.022 0.000 0.745 83 L CB -0.748 41.352 42.059 0.068 0.000 0.894 83 L HN 0.112 nan 8.230 nan 0.000 0.432 84 K N -0.374 119.995 120.400 -0.052 0.000 2.152 84 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 84 K C 2.121 178.673 176.600 -0.080 0.000 1.048 84 K CA 1.350 57.612 56.287 -0.042 0.000 0.933 84 K CB -0.021 32.477 32.500 -0.002 0.000 0.721 84 K HN -0.017 nan 8.250 nan 0.000 0.447 85 K N -0.423 119.877 120.400 -0.166 0.000 2.044 85 K HA 0.130 4.450 4.320 -0.000 0.000 0.204 85 K C 1.925 178.457 176.600 -0.114 0.000 1.049 85 K CA 1.136 57.319 56.287 -0.173 0.000 0.945 85 K CB -0.367 31.946 32.500 -0.312 0.000 0.724 85 K HN 0.175 nan 8.250 nan 0.000 0.440 86 A N 0.325 123.077 122.820 -0.113 0.000 2.125 86 A HA 0.002 4.322 4.320 -0.000 0.000 0.219 86 A C 1.194 178.744 177.584 -0.058 0.000 1.156 86 A CA 1.543 53.530 52.037 -0.084 0.000 0.671 86 A CB -0.649 18.299 19.000 -0.086 0.000 0.794 86 A HN 0.434 nan 8.150 nan 0.000 0.459 87 G N -0.355 108.415 108.800 -0.051 0.000 2.256 87 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.272 87 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.272 87 G C 0.086 174.970 174.900 -0.026 0.000 1.076 87 G CA 0.255 45.336 45.100 -0.033 0.000 0.882 87 G HN 1.511 nan 8.290 nan 0.000 0.497 88 I N -3.125 117.430 120.570 -0.024 0.000 2.503 88 I HA 0.548 4.718 4.170 -0.000 0.000 0.277 88 I C 0.883 176.997 176.117 -0.006 0.000 1.078 88 I CA -0.746 60.545 61.300 -0.016 0.000 1.184 88 I CB 1.256 39.246 38.000 -0.017 0.000 1.353 88 I HN 0.143 nan 8.210 nan 0.000 0.490 89 E N 3.362 123.558 120.200 -0.007 0.000 2.401 89 E HA -0.162 4.188 4.350 -0.000 0.000 0.199 89 E C 1.806 178.402 176.600 -0.006 0.000 1.023 89 E CA 0.889 57.287 56.400 -0.004 0.000 0.859 89 E CB 0.397 30.095 29.700 -0.003 0.000 0.780 89 E HN 0.769 nan 8.360 nan 0.000 0.523 90 V N 1.551 121.461 119.914 -0.006 0.000 2.218 90 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 90 V C 0.957 177.046 176.094 -0.009 0.000 1.057 90 V CA 2.483 64.779 62.300 -0.007 0.000 1.022 90 V CB -0.392 31.429 31.823 -0.003 0.000 0.645 90 V HN 0.340 nan 8.190 nan 0.000 0.451 91 D N 1.008 121.410 120.400 0.004 0.000 2.422 91 D HA 0.050 4.690 4.640 -0.000 0.000 0.263 91 D C 0.327 176.610 176.300 -0.028 0.000 1.334 91 D CA -0.120 53.880 54.000 -0.000 0.000 1.105 91 D CB -0.479 40.343 40.800 0.037 0.000 1.107 91 D HN 0.702 nan 8.370 nan 0.000 0.522 92 R N 1.612 122.080 120.500 -0.054 0.000 2.449 92 R HA 0.144 4.484 4.340 -0.000 0.000 0.296 92 R C 1.157 177.379 176.300 -0.130 0.000 1.047 92 R CA -0.224 55.830 56.100 -0.076 0.000 1.018 92 R CB 0.420 30.661 30.300 -0.098 0.000 0.962 92 R HN 0.048 nan 8.270 nan 0.000 0.428 93 K N 1.617 121.974 120.400 -0.071 0.000 2.228 93 K HA -0.298 4.022 4.320 -0.000 0.000 0.205 93 K C 1.471 177.893 176.600 -0.296 0.000 1.045 93 K CA 1.817 58.085 56.287 -0.032 0.000 0.931 93 K CB -0.210 32.398 32.500 0.179 0.000 0.727 93 K HN 0.662 nan 8.250 nan 0.000 0.458 94 N N 1.403 119.667 118.700 -0.726 0.000 2.058 94 N HA -0.134 4.606 4.740 -0.000 0.000 0.191 94 N C 1.334 176.362 175.510 -0.803 0.000 1.037 94 N CA 1.352 53.465 53.050 -1.563 0.000 0.848 94 N CB -0.141 37.459 38.487 -1.480 0.000 1.021 94 N HN 0.128 nan 8.380 nan 0.000 0.422 95 L N 0.394 121.357 121.223 -0.433 0.000 2.610 95 L HA 0.172 4.512 4.340 -0.000 0.000 0.232 95 L C 1.806 178.602 176.870 -0.122 0.000 1.149 95 L CA 0.215 54.916 54.840 -0.232 0.000 0.872 95 L CB -0.261 41.709 42.059 -0.147 0.000 0.992 95 L HN 0.154 nan 8.230 nan 0.000 0.447 96 A N 0.191 122.937 122.820 -0.123 0.000 2.248 96 A HA -0.177 4.143 4.320 -0.000 0.000 0.210 96 A C 1.874 179.434 177.584 -0.039 0.000 1.174 96 A CA 1.128 53.174 52.037 0.014 0.000 0.750 96 A CB -0.478 18.540 19.000 0.031 0.000 0.780 96 A HN 0.599 nan 8.150 nan 0.000 0.478 97 D N 0.637 120.972 120.400 -0.109 0.000 2.403 97 D HA -0.154 4.486 4.640 -0.000 0.000 0.227 97 D C 1.336 177.589 176.300 -0.078 0.000 0.995 97 D CA 0.494 54.440 54.000 -0.090 0.000 0.928 97 D CB -0.449 40.302 40.800 -0.081 0.000 0.887 97 D HN 0.549 nan 8.370 nan 0.000 0.529 98 L N 0.344 121.546 121.223 -0.036 0.000 2.261 98 L HA -0.143 4.197 4.340 -0.000 0.000 0.216 98 L C 2.877 179.706 176.870 -0.068 0.000 1.114 98 L CA 0.937 55.788 54.840 0.018 0.000 0.777 98 L CB -0.668 41.484 42.059 0.155 0.000 0.910 98 L HN 0.050 nan 8.230 nan 0.000 0.440 99 A N -0.028 122.593 122.820 -0.332 0.000 2.042 99 A HA -0.168 4.152 4.320 -0.000 0.000 0.222 99 A C 2.233 179.693 177.584 -0.207 0.000 1.167 99 A CA 2.285 53.993 52.037 -0.549 0.000 0.649 99 A CB -0.549 18.013 19.000 -0.730 0.000 0.809 99 A HN 0.297 nan 8.150 nan 0.000 0.457 100 V N -1.362 118.481 119.914 -0.118 0.000 2.922 100 V HA 0.088 4.208 4.120 -0.000 0.000 0.242 100 V C 0.984 177.067 176.094 -0.019 0.000 1.094 100 V CA 0.457 62.725 62.300 -0.054 0.000 1.106 100 V CB -0.310 31.492 31.823 -0.035 0.000 0.799 100 V HN 0.403 nan 8.190 nan 0.000 0.474 101 R N 1.751 122.243 120.500 -0.013 0.000 2.207 101 R HA 0.368 4.708 4.340 -0.000 0.000 0.334 101 R C -0.564 175.754 176.300 0.030 0.000 1.013 101 R CA -0.237 55.868 56.100 0.008 0.000 0.858 101 R CB 0.595 30.899 30.300 0.006 0.000 1.094 101 R HN 0.247 nan 8.270 nan 0.000 0.457 102 E N 1.195 121.418 120.200 0.038 0.000 2.313 102 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 102 E C -2.173 174.485 176.600 0.097 0.000 1.406 102 E CA 0.096 56.531 56.400 0.058 0.000 0.668 102 E CB -1.138 28.595 29.700 0.054 0.000 1.135 102 E HN 0.521 nan 8.360 nan 0.000 0.375 103 P HA -0.252 nan 4.420 nan 0.000 0.216 103 P C 1.503 178.940 177.300 0.228 0.000 1.154 103 P CA 1.808 65.004 63.100 0.160 0.000 0.865 103 P CB 0.203 31.971 31.700 0.113 0.000 0.789 104 Q N -0.952 118.937 119.800 0.149 0.000 2.096 104 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 104 Q C 2.098 178.164 176.000 0.110 0.000 0.982 104 Q CA 1.405 57.281 55.803 0.121 0.000 0.850 104 Q CB -1.458 27.325 28.738 0.074 0.000 0.901 104 Q HN 0.125 nan 8.270 nan 0.000 0.422 105 V N 0.215 120.198 119.914 0.116 0.000 2.343 105 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 105 V C 1.846 178.018 176.094 0.131 0.000 1.051 105 V CA 1.767 64.125 62.300 0.097 0.000 1.036 105 V CB -0.601 31.279 31.823 0.095 0.000 0.654 105 V HN 0.314 nan 8.190 nan 0.000 0.451 106 F N 1.412 121.399 119.950 0.063 0.000 2.134 106 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 106 F C 2.294 178.114 175.800 0.034 0.000 1.097 106 F CA 1.286 59.346 58.000 0.099 0.000 1.264 106 F CB -0.539 38.556 39.000 0.157 0.000 1.001 106 F HN 0.073 nan 8.300 nan 0.000 0.479 107 A N -0.255 122.625 122.820 0.100 0.000 1.902 107 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 107 A C 2.237 179.647 177.584 -0.289 0.000 1.181 107 A CA 1.890 53.815 52.037 -0.187 0.000 0.623 107 A CB -0.959 18.065 19.000 0.041 0.000 0.818 107 A HN 0.518 nan 8.150 nan 0.000 0.443 108 E N -0.570 119.540 120.200 -0.149 0.000 2.204 108 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 108 E C 1.899 178.377 176.600 -0.204 0.000 0.989 108 E CA 0.580 56.891 56.400 -0.149 0.000 0.824 108 E CB -0.152 29.502 29.700 -0.076 0.000 0.756 108 E HN 0.647 nan 8.360 nan 0.000 0.477 109 L N 0.012 121.097 121.223 -0.230 0.000 2.083 109 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 109 L C 2.376 178.962 176.870 -0.473 0.000 1.083 109 L CA 0.641 55.321 54.840 -0.267 0.000 0.752 109 L CB -0.241 41.702 42.059 -0.194 0.000 0.899 109 L HN 0.055 nan 8.230 nan 0.000 0.433 110 V N -0.432 119.082 119.914 -0.667 0.000 2.261 110 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 110 V C 2.509 178.284 176.094 -0.533 0.000 1.047 110 V CA 1.698 63.511 62.300 -0.812 0.000 1.015 110 V CB -0.549 30.771 31.823 -0.839 0.000 0.642 110 V HN 0.444 nan 8.190 nan 0.000 0.446 111 E N 0.036 120.000 120.200 -0.394 0.000 2.118 111 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 111 E C 2.373 178.837 176.600 -0.227 0.000 0.992 111 E CA 0.913 57.154 56.400 -0.264 0.000 0.804 111 E CB -0.420 29.163 29.700 -0.196 0.000 0.741 111 E HN 0.441 nan 8.360 nan 0.000 0.458 112 R N 0.464 120.824 120.500 -0.233 0.000 2.081 112 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 112 R C 2.203 178.383 176.300 -0.200 0.000 1.131 112 R CA 1.246 57.236 56.100 -0.183 0.000 0.960 112 R CB -0.709 29.496 30.300 -0.159 0.000 0.856 112 R HN 0.199 nan 8.270 nan 0.000 0.436 113 A N 1.591 124.239 122.820 -0.286 0.000 1.929 113 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 113 A C 2.014 179.461 177.584 -0.228 0.000 1.176 113 A CA 1.036 52.903 52.037 -0.285 0.000 0.628 113 A CB -0.151 18.572 19.000 -0.462 0.000 0.816 113 A HN 0.118 nan 8.150 nan 0.000 0.444 114 K N 0.196 120.453 120.400 -0.239 0.000 1.991 114 K HA -0.149 4.171 4.320 -0.000 0.000 0.212 114 K C 2.285 178.814 176.600 -0.119 0.000 1.049 114 K CA 1.549 57.737 56.287 -0.166 0.000 0.932 114 K CB -0.884 31.519 32.500 -0.161 0.000 0.717 114 K HN 0.422 nan 8.250 nan 0.000 0.441 115 A N 1.589 124.338 122.820 -0.119 0.000 1.930 115 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 115 A C 2.456 179.988 177.584 -0.086 0.000 1.175 115 A CA 1.883 53.867 52.037 -0.089 0.000 0.627 115 A CB -0.603 18.346 19.000 -0.085 0.000 0.815 115 A HN 0.353 nan 8.150 nan 0.000 0.443 116 A N -1.232 121.524 122.820 -0.107 0.000 1.978 116 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 116 A C 2.176 179.699 177.584 -0.102 0.000 1.170 116 A CA 1.817 53.790 52.037 -0.106 0.000 0.636 116 A CB -0.425 18.498 19.000 -0.128 0.000 0.810 116 A HN 0.499 nan 8.150 nan 0.000 0.448 117 Q N -0.383 119.359 119.800 -0.096 0.000 2.016 117 Q HA 0.158 4.498 4.340 -0.000 0.000 0.200 117 Q C 0.930 176.913 176.000 -0.028 0.000 0.978 117 Q CA 1.686 57.453 55.803 -0.060 0.000 0.833 117 Q CB -0.263 28.461 28.738 -0.024 0.000 0.895 117 Q HN 0.662 nan 8.270 nan 0.000 0.427 118 G N 0.000 108.781 108.800 -0.032 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 45.087 45.100 -0.021 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925