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 2zqk_1_M DATA FIRST_RESID 5 DATA SEQUENCE SATETATRDQ LTKEAFQNPD NQKVNIDELG NAIPSGVLKD DVVANIEEQA DATA SEQUENCE KAAGEEAKQQ AIEN 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.602 174.600 0.003 0.000 1.055 5 S CA 0.000 58.202 58.200 0.002 0.000 1.107 5 S CB 0.000 63.202 63.200 0.003 0.000 0.593 6 A N 3.169 125.990 122.820 0.002 0.000 1.978 6 A HA -0.015 4.303 4.320 -0.004 0.000 0.220 6 A C 1.974 179.560 177.584 0.002 0.000 1.170 6 A CA 2.627 54.665 52.037 0.002 0.000 0.636 6 A CB -1.182 17.819 19.000 0.001 0.000 0.810 6 A HN 0.843 nan 8.150 nan 0.000 0.448 7 T N -0.509 114.047 114.554 0.003 0.000 2.674 7 T HA -0.161 4.187 4.350 -0.004 0.000 0.265 7 T C 1.887 176.590 174.700 0.005 0.000 1.039 7 T CA 1.532 63.634 62.100 0.003 0.000 1.150 7 T CB -0.252 68.618 68.868 0.003 0.000 0.864 7 T HN 0.766 nan 8.240 nan 0.000 0.427 8 E N 0.525 120.728 120.200 0.005 0.000 2.023 8 E HA -0.199 4.149 4.350 -0.004 0.000 0.196 8 E C 2.190 178.794 176.600 0.007 0.000 1.003 8 E CA 1.789 58.193 56.400 0.006 0.000 0.809 8 E CB -0.292 29.412 29.700 0.006 0.000 0.755 8 E HN 0.351 nan 8.360 nan 0.000 0.449 9 T N 0.870 115.427 114.554 0.006 0.000 2.635 9 T HA -0.205 4.143 4.350 -0.004 0.000 0.267 9 T C 1.888 176.591 174.700 0.006 0.000 1.040 9 T CA 1.712 63.815 62.100 0.006 0.000 1.156 9 T CB -0.532 68.338 68.868 0.004 0.000 0.863 9 T HN 0.426 nan 8.240 nan 0.000 0.430 10 A N 1.283 124.105 122.820 0.004 0.000 1.865 10 A HA -0.182 4.135 4.320 -0.004 0.000 0.217 10 A C 2.582 180.170 177.584 0.007 0.000 1.191 10 A CA 2.397 54.436 52.037 0.004 0.000 0.623 10 A CB -1.458 17.543 19.000 0.003 0.000 0.826 10 A HN 0.487 nan 8.150 nan 0.000 0.444 11 T N -0.614 113.945 114.554 0.008 0.000 2.607 11 T HA -0.228 4.119 4.350 -0.004 0.000 0.267 11 T C 2.053 176.763 174.700 0.015 0.000 1.049 11 T CA 2.022 64.129 62.100 0.011 0.000 1.162 11 T CB -0.312 68.562 68.868 0.010 0.000 0.863 11 T HN 0.623 nan 8.240 nan 0.000 0.424 12 R N 1.252 121.761 120.500 0.016 0.000 2.119 12 R HA -0.170 4.168 4.340 -0.004 0.000 0.246 12 R C 1.982 178.298 176.300 0.027 0.000 1.146 12 R CA 2.136 58.250 56.100 0.022 0.000 0.962 12 R CB -0.531 29.781 30.300 0.020 0.000 0.863 12 R HN 0.325 nan 8.270 nan 0.000 0.442 13 D N -0.064 120.346 120.400 0.017 0.000 2.097 13 D HA -0.216 4.421 4.640 -0.004 0.000 0.195 13 D C 1.786 178.097 176.300 0.017 0.000 0.989 13 D CA 1.396 55.403 54.000 0.012 0.000 0.827 13 D CB -0.379 40.420 40.800 -0.000 0.000 0.966 13 D HN 0.465 nan 8.370 nan 0.000 0.456 14 Q N 0.316 120.126 119.800 0.016 0.000 2.030 14 Q HA -0.147 4.190 4.340 -0.004 0.000 0.204 14 Q C 2.501 178.521 176.000 0.033 0.000 0.986 14 Q CA 1.023 56.838 55.803 0.019 0.000 0.843 14 Q CB -0.186 28.560 28.738 0.014 0.000 0.904 14 Q HN 0.270 nan 8.270 nan 0.000 0.420 15 L N 0.050 121.295 121.223 0.036 0.000 2.083 15 L HA -0.172 4.166 4.340 -0.004 0.000 0.209 15 L C 2.537 179.452 176.870 0.074 0.000 1.083 15 L CA 1.482 56.348 54.840 0.044 0.000 0.752 15 L CB -0.497 41.582 42.059 0.034 0.000 0.899 15 L HN 0.267 nan 8.230 nan 0.000 0.433 16 T N -0.617 113.991 114.554 0.089 0.000 2.701 16 T HA -0.227 4.121 4.350 -0.004 0.000 0.263 16 T C 1.928 176.768 174.700 0.233 0.000 1.040 16 T CA 1.352 63.552 62.100 0.167 0.000 1.147 16 T CB -0.122 68.836 68.868 0.150 0.000 0.865 16 T HN 0.235 nan 8.240 nan 0.000 0.426 17 K N 1.120 121.586 120.400 0.109 0.000 2.020 17 K HA -0.221 4.097 4.320 -0.004 0.000 0.212 17 K C 2.182 178.854 176.600 0.120 0.000 1.050 17 K CA 1.823 58.150 56.287 0.066 0.000 0.929 17 K CB -0.183 32.321 32.500 0.007 0.000 0.714 17 K HN 0.424 nan 8.250 nan 0.000 0.443 18 E N -0.185 120.070 120.200 0.091 0.000 2.058 18 E HA -0.195 4.152 4.350 -0.004 0.000 0.194 18 E C 1.953 178.612 176.600 0.098 0.000 0.997 18 E CA 1.226 57.672 56.400 0.077 0.000 0.801 18 E CB -0.171 29.559 29.700 0.049 0.000 0.746 18 E HN 0.478 nan 8.360 nan 0.000 0.450 19 A N 0.290 123.176 122.820 0.109 0.000 2.019 19 A HA -0.154 4.163 4.320 -0.004 0.000 0.219 19 A C 1.785 179.406 177.584 0.061 0.000 1.164 19 A CA 0.966 53.041 52.037 0.064 0.000 0.644 19 A CB -0.583 18.435 19.000 0.030 0.000 0.805 19 A HN 0.193 nan 8.150 nan 0.000 0.449 20 F N 0.007 119.957 119.950 -0.000 0.000 2.407 20 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 20 F C 2.480 178.280 175.800 -0.000 0.000 1.097 20 F CA 1.458 59.458 58.000 -0.000 0.000 1.422 20 F CB -0.120 38.880 39.000 -0.000 0.000 1.067 20 F HN 0.303 nan 8.300 nan 0.000 0.539 21 Q N -0.455 119.454 119.800 0.182 0.000 2.437 21 Q HA -0.144 4.194 4.340 -0.004 0.000 0.210 21 Q C 0.381 176.417 176.000 0.060 0.000 0.972 21 Q CA 0.587 56.453 55.803 0.103 0.000 0.903 21 Q CB -0.316 28.467 28.738 0.074 0.000 0.967 21 Q HN 0.385 nan 8.270 nan 0.000 0.486 22 N N 1.169 119.893 118.700 0.040 0.000 2.609 22 N HA 0.114 4.851 4.740 -0.004 0.000 0.234 22 N C -2.029 173.473 175.510 -0.014 0.000 1.001 22 N CA -1.868 51.187 53.050 0.008 0.000 0.926 22 N CB 1.019 39.504 38.487 -0.004 0.000 1.130 22 N HN -0.141 nan 8.380 nan 0.000 0.510 23 P HA -0.125 nan 4.420 nan 0.000 0.234 23 P C -0.111 177.163 177.300 -0.042 0.000 1.162 23 P CA 0.956 64.045 63.100 -0.017 0.000 0.759 23 P CB 0.357 32.059 31.700 0.004 0.000 0.813 24 D N -0.395 119.979 120.400 -0.044 0.000 2.333 24 D HA 0.005 4.642 4.640 -0.004 0.000 0.208 24 D C 0.899 177.156 176.300 -0.072 0.000 0.984 24 D CA 0.464 54.436 54.000 -0.047 0.000 0.873 24 D CB 0.025 40.806 40.800 -0.032 0.000 0.935 24 D HN 0.207 nan 8.370 nan 0.000 0.521 25 N N 0.977 119.614 118.700 -0.104 0.000 2.314 25 N HA -0.000 4.737 4.740 -0.004 0.000 0.200 25 N C 0.026 175.401 175.510 -0.225 0.000 1.135 25 N CA 0.143 53.108 53.050 -0.142 0.000 0.835 25 N CB 0.821 39.219 38.487 -0.149 0.000 0.989 25 N HN 0.301 nan 8.380 nan 0.000 0.478 26 Q N 0.803 120.482 119.800 -0.201 0.000 2.307 26 Q HA 0.258 4.595 4.340 -0.004 0.000 0.262 26 Q C -0.490 175.431 176.000 -0.132 0.000 0.961 26 Q CA -0.563 55.099 55.803 -0.235 0.000 0.882 26 Q CB 1.654 30.269 28.738 -0.205 0.000 1.264 26 Q HN -0.011 nan 8.270 nan 0.000 0.446 27 K N 1.230 121.558 120.400 -0.120 0.000 2.319 27 K HA 0.305 4.622 4.320 -0.004 0.000 0.265 27 K C -0.668 175.908 176.600 -0.040 0.000 1.000 27 K CA -0.160 56.089 56.287 -0.063 0.000 0.943 27 K CB 1.165 33.637 32.500 -0.047 0.000 0.950 27 K HN 0.290 nan 8.250 nan 0.000 0.485 28 V N 1.613 121.513 119.914 -0.023 0.000 3.141 28 V HA 0.217 4.335 4.120 -0.004 0.000 0.312 28 V C -1.063 175.029 176.094 -0.003 0.000 1.157 28 V CA -0.835 61.459 62.300 -0.010 0.000 1.041 28 V CB 2.268 34.084 31.823 -0.012 0.000 1.071 28 V HN 0.837 nan 8.190 nan 0.000 0.441 29 N N 2.468 121.170 118.700 0.003 0.000 2.886 29 N HA 0.446 5.183 4.740 -0.004 0.000 0.285 29 N C -0.611 174.901 175.510 0.003 0.000 1.706 29 N CA -0.348 52.704 53.050 0.004 0.000 0.904 29 N CB 0.452 38.944 38.487 0.009 0.000 1.224 29 N HN 0.514 nan 8.380 nan 0.000 0.488 30 I N 1.906 122.476 120.570 0.001 0.000 2.845 30 I HA -0.153 4.014 4.170 -0.004 0.000 0.290 30 I C 0.726 176.844 176.117 0.002 0.000 1.202 30 I CA 0.362 61.662 61.300 0.001 0.000 1.406 30 I CB -0.228 37.771 38.000 -0.001 0.000 1.383 30 I HN 0.469 nan 8.210 nan 0.000 0.549 31 D N 6.076 126.477 120.400 0.002 0.000 2.469 31 D HA 0.069 4.706 4.640 -0.004 0.000 0.278 31 D C 1.064 177.364 176.300 0.002 0.000 1.231 31 D CA -0.426 53.575 54.000 0.002 0.000 1.075 31 D CB 0.325 41.127 40.800 0.003 0.000 1.121 31 D HN 0.471 nan 8.370 nan 0.000 0.571 32 E N -0.037 120.164 120.200 0.002 0.000 2.077 32 E HA -0.136 4.212 4.350 -0.004 0.000 0.193 32 E C 2.197 178.798 176.600 0.001 0.000 0.989 32 E CA 0.896 57.297 56.400 0.001 0.000 0.800 32 E CB -0.752 28.949 29.700 0.001 0.000 0.746 32 E HN 0.479 nan 8.360 nan 0.000 0.452 33 L N -0.030 121.194 121.223 0.001 0.000 2.465 33 L HA 0.054 4.392 4.340 -0.004 0.000 0.224 33 L C 1.546 178.416 176.870 0.001 0.000 1.145 33 L CA 0.825 55.666 54.840 0.001 0.000 0.834 33 L CB -0.361 41.699 42.059 0.002 0.000 0.944 33 L HN 0.435 nan 8.230 nan 0.000 0.451 34 G N -0.916 107.885 108.800 0.001 0.000 2.184 34 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.206 34 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.206 34 G C 0.033 174.934 174.900 0.001 0.000 0.995 34 G CA -0.559 44.541 45.100 0.001 0.000 0.651 34 G HN 0.278 nan 8.290 nan 0.000 0.511 35 N N 1.680 120.381 118.700 0.002 0.000 2.400 35 N HA 0.448 5.185 4.740 -0.004 0.000 0.267 35 N C 0.603 176.115 175.510 0.003 0.000 1.208 35 N CA 0.835 53.887 53.050 0.003 0.000 0.951 35 N CB 1.187 39.677 38.487 0.004 0.000 1.227 35 N HN 0.648 nan 8.380 nan 0.000 0.488 36 A N 4.091 126.912 122.820 0.002 0.000 2.906 36 A HA 0.158 4.475 4.320 -0.004 0.000 0.289 36 A C 0.895 178.482 177.584 0.005 0.000 1.675 36 A CA -0.560 51.478 52.037 0.002 0.000 1.372 36 A CB -0.949 18.050 19.000 -0.001 0.000 1.091 36 A HN 0.754 nan 8.150 nan 0.000 0.579 37 I N 0.444 121.018 120.570 0.008 0.000 2.441 37 I HA 0.399 4.567 4.170 -0.004 0.000 0.287 37 I C -2.228 173.900 176.117 0.018 0.000 1.049 37 I CA -2.320 58.988 61.300 0.013 0.000 1.381 37 I CB 1.172 39.181 38.000 0.014 0.000 1.409 37 I HN 0.252 nan 8.210 nan 0.000 0.523 38 P HA -0.055 nan 4.420 nan 0.000 0.260 38 P C 0.518 177.846 177.300 0.047 0.000 1.172 38 P CA 0.168 63.291 63.100 0.039 0.000 0.760 38 P CB 0.886 32.624 31.700 0.065 0.000 0.773 39 S N 2.439 118.164 115.700 0.042 0.000 2.446 39 S HA 0.144 4.611 4.470 -0.004 0.000 0.225 39 S C 1.547 176.194 174.600 0.078 0.000 1.016 39 S CA 0.722 58.949 58.200 0.045 0.000 0.943 39 S CB -0.777 62.438 63.200 0.026 0.000 0.786 39 S HN 0.718 nan 8.310 nan 0.000 0.508 40 G N -0.029 108.851 108.800 0.133 0.000 2.163 40 G HA2 -0.163 3.795 3.960 -0.004 0.000 0.213 40 G HA3 -0.163 3.795 3.960 -0.004 0.000 0.213 40 G C -0.122 174.946 174.900 0.280 0.000 0.991 40 G CA -0.106 45.133 45.100 0.231 0.000 0.653 40 G HN 0.751 nan 8.290 nan 0.000 0.518 41 V N 1.458 121.452 119.914 0.133 0.000 2.656 41 V HA 0.680 4.797 4.120 -0.004 0.000 0.307 41 V C 0.677 176.711 176.094 -0.101 0.000 1.051 41 V CA -0.958 61.383 62.300 0.068 0.000 0.893 41 V CB 1.941 33.787 31.823 0.038 0.000 0.999 41 V HN 0.302 nan 8.190 nan 0.000 0.426 42 L N 2.940 124.067 121.223 -0.160 0.000 2.421 42 L HA 0.450 4.788 4.340 -0.004 0.000 0.263 42 L C 0.579 177.369 176.870 -0.133 0.000 1.122 42 L CA -0.668 54.012 54.840 -0.268 0.000 0.804 42 L CB 0.623 42.516 42.059 -0.277 0.000 1.150 42 L HN 0.541 nan 8.230 nan 0.000 0.457 43 K N 1.439 121.760 120.400 -0.132 0.000 2.447 43 K HA -0.043 4.274 4.320 -0.004 0.000 0.281 43 K C 0.316 176.884 176.600 -0.055 0.000 1.031 43 K CA -0.382 55.858 56.287 -0.079 0.000 1.019 43 K CB 0.539 32.993 32.500 -0.076 0.000 0.918 43 K HN 0.470 nan 8.250 nan 0.000 0.476 44 D N 2.746 123.125 120.400 -0.036 0.000 2.200 44 D HA -0.242 4.395 4.640 -0.004 0.000 0.192 44 D C 0.990 177.278 176.300 -0.021 0.000 1.008 44 D CA 1.549 55.535 54.000 -0.022 0.000 0.872 44 D CB 0.016 40.807 40.800 -0.016 0.000 0.923 44 D HN 0.561 nan 8.370 nan 0.000 0.447 45 D N 0.218 120.604 120.400 -0.024 0.000 2.104 45 D HA -0.115 4.522 4.640 -0.004 0.000 0.194 45 D C 2.364 178.651 176.300 -0.021 0.000 0.994 45 D CA 0.762 54.750 54.000 -0.020 0.000 0.830 45 D CB -0.322 40.465 40.800 -0.022 0.000 0.959 45 D HN 0.164 nan 8.370 nan 0.000 0.452 46 V N 1.373 121.268 119.914 -0.031 0.000 2.223 46 V HA -0.231 3.886 4.120 -0.004 0.000 0.244 46 V C 2.844 178.929 176.094 -0.015 0.000 1.045 46 V CA 1.208 63.491 62.300 -0.029 0.000 1.000 46 V CB -0.823 30.967 31.823 -0.054 0.000 0.635 46 V HN 0.019 nan 8.190 nan 0.000 0.445 47 V N 0.686 120.591 119.914 -0.015 0.000 2.250 47 V HA -0.391 3.727 4.120 -0.004 0.000 0.253 47 V C 2.756 178.853 176.094 0.005 0.000 1.065 47 V CA 2.599 64.901 62.300 0.004 0.000 1.039 47 V CB -1.476 30.350 31.823 0.005 0.000 0.647 47 V HN 0.592 nan 8.190 nan 0.000 0.446 48 A N -0.029 122.791 122.820 -0.001 0.000 1.877 48 A HA -0.291 4.026 4.320 -0.004 0.000 0.216 48 A C 2.237 179.822 177.584 0.001 0.000 1.186 48 A CA 2.147 54.184 52.037 0.001 0.000 0.620 48 A CB -0.833 18.166 19.000 -0.002 0.000 0.822 48 A HN 0.620 nan 8.150 nan 0.000 0.443 49 N N 0.115 118.814 118.700 -0.001 0.000 2.166 49 N HA -0.115 4.622 4.740 -0.004 0.000 0.186 49 N C 1.763 177.276 175.510 0.004 0.000 1.019 49 N CA 1.598 54.648 53.050 -0.000 0.000 0.856 49 N CB -0.217 38.268 38.487 -0.004 0.000 0.993 49 N HN 0.553 nan 8.380 nan 0.000 0.426 50 I N 0.954 121.529 120.570 0.007 0.000 2.179 50 I HA -0.222 3.945 4.170 -0.004 0.000 0.242 50 I C 2.387 178.512 176.117 0.014 0.000 1.088 50 I CA 0.952 62.261 61.300 0.014 0.000 1.357 50 I CB -0.361 37.653 38.000 0.023 0.000 1.051 50 I HN 0.117 nan 8.210 nan 0.000 0.409 51 E N 1.172 121.380 120.200 0.013 0.000 2.136 51 E HA -0.271 4.076 4.350 -0.004 0.000 0.202 51 E C 2.003 178.608 176.600 0.009 0.000 1.019 51 E CA 1.654 58.061 56.400 0.012 0.000 0.819 51 E CB -0.053 29.653 29.700 0.010 0.000 0.739 51 E HN 0.345 nan 8.360 nan 0.000 0.458 52 E N 0.225 120.429 120.200 0.007 0.000 2.028 52 E HA -0.175 4.172 4.350 -0.004 0.000 0.191 52 E C 2.221 178.824 176.600 0.006 0.000 0.988 52 E CA 1.058 57.461 56.400 0.006 0.000 0.799 52 E CB -0.451 29.251 29.700 0.004 0.000 0.755 52 E HN 0.488 nan 8.360 nan 0.000 0.447 53 Q N 0.421 120.226 119.800 0.007 0.000 2.077 53 Q HA -0.176 4.161 4.340 -0.004 0.000 0.206 53 Q C 2.206 178.211 176.000 0.008 0.000 0.989 53 Q CA 1.770 57.578 55.803 0.008 0.000 0.853 53 Q CB -0.297 28.447 28.738 0.009 0.000 0.907 53 Q HN 0.263 nan 8.270 nan 0.000 0.418 54 A N 1.508 124.334 122.820 0.010 0.000 1.892 54 A HA -0.258 4.059 4.320 -0.004 0.000 0.218 54 A C 1.938 179.527 177.584 0.008 0.000 1.188 54 A CA 1.791 53.835 52.037 0.010 0.000 0.631 54 A CB -0.416 18.591 19.000 0.012 0.000 0.822 54 A HN 0.221 nan 8.150 nan 0.000 0.447 55 K N -0.559 119.846 120.400 0.007 0.000 2.148 55 K HA -0.014 4.303 4.320 -0.004 0.000 0.204 55 K C 2.281 178.884 176.600 0.005 0.000 1.050 55 K CA 1.002 57.292 56.287 0.006 0.000 0.942 55 K CB -0.300 32.203 32.500 0.005 0.000 0.724 55 K HN 0.461 nan 8.250 nan 0.000 0.446 56 A N 1.663 124.486 122.820 0.005 0.000 1.930 56 A HA -0.058 4.259 4.320 -0.004 0.000 0.217 56 A C 2.388 179.974 177.584 0.004 0.000 1.175 56 A CA 1.636 53.675 52.037 0.004 0.000 0.627 56 A CB -0.505 18.497 19.000 0.004 0.000 0.815 56 A HN 0.306 nan 8.150 nan 0.000 0.443 57 A N -0.335 122.488 122.820 0.005 0.000 1.902 57 A HA 0.127 4.444 4.320 -0.004 0.000 0.217 57 A C 2.385 179.972 177.584 0.004 0.000 1.181 57 A CA 1.913 53.953 52.037 0.005 0.000 0.623 57 A CB -1.345 17.659 19.000 0.006 0.000 0.818 57 A HN 0.676 nan 8.150 nan 0.000 0.443 58 G N -0.379 108.424 108.800 0.004 0.000 2.433 58 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.216 58 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.216 58 G C 1.383 176.285 174.900 0.003 0.000 1.186 58 G CA 0.996 46.099 45.100 0.004 0.000 0.779 58 G HN 0.461 nan 8.290 nan 0.000 0.543 59 E N 0.535 120.736 120.200 0.003 0.000 2.077 59 E HA -0.107 4.240 4.350 -0.004 0.000 0.193 59 E C 2.267 178.869 176.600 0.002 0.000 0.989 59 E CA 0.604 57.005 56.400 0.003 0.000 0.800 59 E CB -0.363 29.339 29.700 0.003 0.000 0.746 59 E HN 0.532 nan 8.360 nan 0.000 0.452 60 E N 0.467 120.668 120.200 0.003 0.000 2.209 60 E HA -0.153 4.195 4.350 -0.004 0.000 0.196 60 E C 1.772 178.373 176.600 0.002 0.000 0.993 60 E CA 0.953 57.354 56.400 0.002 0.000 0.819 60 E CB 0.125 29.827 29.700 0.003 0.000 0.745 60 E HN 0.168 nan 8.360 nan 0.000 0.477 61 A N 1.189 124.010 122.820 0.002 0.000 1.855 61 A HA -0.121 4.196 4.320 -0.004 0.000 0.213 61 A C 2.143 179.728 177.584 0.002 0.000 1.195 61 A CA 1.379 53.417 52.037 0.002 0.000 0.610 61 A CB -0.340 18.661 19.000 0.002 0.000 0.837 61 A HN 0.116 nan 8.150 nan 0.000 0.444 62 K N -1.009 119.392 120.400 0.002 0.000 2.032 62 K HA -0.201 4.116 4.320 -0.004 0.000 0.209 62 K C 2.292 178.893 176.600 0.002 0.000 1.048 62 K CA 1.533 57.821 56.287 0.002 0.000 0.927 62 K CB -0.134 32.367 32.500 0.002 0.000 0.712 62 K HN 0.329 nan 8.250 nan 0.000 0.441 63 Q N 0.734 120.535 119.800 0.002 0.000 2.124 63 Q HA -0.211 4.127 4.340 -0.004 0.000 0.202 63 Q C 1.965 177.966 176.000 0.001 0.000 0.977 63 Q CA 1.529 57.333 55.803 0.001 0.000 0.850 63 Q CB -0.036 28.703 28.738 0.002 0.000 0.901 63 Q HN 0.468 nan 8.270 nan 0.000 0.429 64 Q N -0.655 119.146 119.800 0.001 0.000 2.050 64 Q HA -0.111 4.226 4.340 -0.004 0.000 0.202 64 Q C 1.883 177.884 176.000 0.001 0.000 0.980 64 Q CA 1.542 57.346 55.803 0.001 0.000 0.840 64 Q CB -0.077 28.662 28.738 0.002 0.000 0.898 64 Q HN 0.369 nan 8.270 nan 0.000 0.424 65 A N 0.596 123.417 122.820 0.001 0.000 1.902 65 A HA -0.169 4.149 4.320 -0.004 0.000 0.217 65 A C 1.983 179.567 177.584 0.001 0.000 1.181 65 A CA 1.289 53.327 52.037 0.001 0.000 0.623 65 A CB -0.702 18.299 19.000 0.001 0.000 0.818 65 A HN 0.492 nan 8.150 nan 0.000 0.443 66 I N -0.177 120.393 120.570 0.001 0.000 2.286 66 I HA -0.202 3.966 4.170 -0.004 0.000 0.248 66 I C 0.949 177.067 176.117 0.001 0.000 1.115 66 I CA 0.997 62.297 61.300 0.001 0.000 1.392 66 I CB -0.354 37.646 38.000 0.001 0.000 1.065 66 I HN 0.362 nan 8.210 nan 0.000 0.418 67 E N 2.538 122.739 120.200 0.001 0.000 2.676 67 E HA 0.094 4.442 4.350 -0.004 0.000 0.318 67 E C -0.694 175.906 176.600 0.001 0.000 1.514 67 E CA -0.037 56.364 56.400 0.001 0.000 1.667 67 E CB -0.182 29.519 29.700 0.001 0.000 1.336 67 E HN 0.424 nan 8.360 nan 0.000 0.492 68 N N 0.000 118.700 118.700 0.001 0.000 1.763 68 N HA 0.000 4.737 4.740 -0.004 0.000 0.220 68 N CA 0.000 53.050 53.050 0.001 0.000 0.885 68 N CB 0.000 38.487 38.487 0.001 0.000 1.341 68 N HN 0.000 nan 8.380 nan 0.000 0.667