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 3oh5_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 0.000 177.301 177.300 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 1.329 121.830 120.500 0.002 0.000 2.312 3 R HA 0.823 5.163 4.340 0.000 0.000 0.311 3 R C -0.806 175.496 176.300 0.002 0.000 1.004 3 R CA -0.332 55.769 56.100 0.002 0.000 0.902 3 R CB 1.059 31.361 30.300 0.002 0.000 1.073 3 R HN 0.592 nan 8.270 nan 0.000 0.457 4 A N 6.040 128.861 122.820 0.002 0.000 2.536 4 A HA 0.262 4.582 4.320 0.000 0.000 0.329 4 A C -0.566 177.020 177.584 0.003 0.000 1.321 4 A CA -0.916 51.122 52.037 0.003 0.000 0.804 4 A CB 0.157 19.158 19.000 0.002 0.000 1.126 4 A HN 0.862 nan 8.150 nan 0.000 0.480 5 K N 0.939 121.342 120.400 0.004 0.000 2.180 5 K HA 0.253 4.574 4.320 0.000 0.000 0.251 5 K C 0.524 177.128 176.600 0.007 0.000 1.014 5 K CA 0.160 56.450 56.287 0.006 0.000 0.913 5 K CB 0.170 32.673 32.500 0.006 0.000 1.008 5 K HN 0.241 nan 8.250 nan 0.000 0.490 6 T N 0.844 115.404 114.554 0.009 0.000 2.685 6 T HA -0.162 4.188 4.350 0.000 0.000 0.268 6 T C 1.321 176.026 174.700 0.010 0.000 1.034 6 T CA 1.737 63.843 62.100 0.010 0.000 1.149 6 T CB -0.853 68.025 68.868 0.016 0.000 0.860 6 T HN 0.971 nan 8.240 nan 0.000 0.449 7 G N 0.438 109.245 108.800 0.010 0.000 2.602 7 G HA2 -0.362 3.598 3.960 0.000 0.000 0.310 7 G HA3 -0.362 3.598 3.960 0.000 0.000 0.310 7 G C 1.045 175.952 174.900 0.012 0.000 1.183 7 G CA 0.448 45.554 45.100 0.009 0.000 0.979 7 G HN 0.394 nan 8.290 nan 0.000 0.545 8 V N 0.815 120.735 119.914 0.010 0.000 2.300 8 V HA -0.054 4.066 4.120 0.000 0.000 0.241 8 V C 2.917 179.019 176.094 0.013 0.000 1.034 8 V CA 2.178 64.485 62.300 0.012 0.000 1.021 8 V CB -0.509 31.319 31.823 0.008 0.000 0.662 8 V HN 0.945 nan 8.190 nan 0.000 0.458 9 V N 0.301 120.218 119.914 0.006 0.000 2.408 9 V HA -0.532 3.588 4.120 0.000 0.000 0.231 9 V C 2.396 178.486 176.094 -0.006 0.000 1.017 9 V CA 3.113 65.411 62.300 -0.002 0.000 1.102 9 V CB -1.208 30.611 31.823 -0.006 0.000 0.904 9 V HN 0.555 nan 8.190 nan 0.000 0.489 10 R N -0.324 120.176 120.500 -0.000 0.000 2.115 10 R HA -0.280 4.060 4.340 0.000 0.000 0.239 10 R C 2.571 178.911 176.300 0.067 0.000 1.133 10 R CA 2.567 58.666 56.100 -0.002 0.000 0.935 10 R CB -0.455 29.875 30.300 0.049 0.000 0.853 10 R HN 0.622 nan 8.270 nan 0.000 0.433 11 R N 0.411 120.974 120.500 0.105 0.000 2.134 11 R HA -0.216 4.124 4.340 0.000 0.000 0.248 11 R C 2.279 178.632 176.300 0.089 0.000 1.143 11 R CA 2.183 58.356 56.100 0.120 0.000 0.957 11 R CB -0.195 30.143 30.300 0.064 0.000 0.867 11 R HN 0.293 nan 8.270 nan 0.000 0.441 12 R N 0.273 120.796 120.500 0.039 0.000 2.066 12 R HA -0.074 4.266 4.340 0.000 0.000 0.232 12 R C 2.415 178.717 176.300 0.003 0.000 1.131 12 R CA 1.685 57.797 56.100 0.020 0.000 0.955 12 R CB -0.264 30.040 30.300 0.006 0.000 0.851 12 R HN 0.277 nan 8.270 nan 0.000 0.432 13 K N -0.168 120.207 120.400 -0.042 0.000 2.152 13 K HA -0.193 4.127 4.320 0.000 0.000 0.206 13 K C 1.922 178.460 176.600 -0.102 0.000 1.048 13 K CA 1.570 57.800 56.287 -0.095 0.000 0.933 13 K CB -0.222 32.182 32.500 -0.159 0.000 0.721 13 K HN 0.432 nan 8.250 nan 0.000 0.447 14 H N 0.884 119.952 119.070 -0.004 0.000 2.333 14 H HA -0.091 4.465 4.556 0.000 0.000 0.302 14 H C 2.230 177.552 175.328 -0.010 0.000 1.075 14 H CA 1.815 57.858 56.048 -0.007 0.000 1.348 14 H CB 0.154 29.912 29.762 -0.006 0.000 1.393 14 H HN 0.202 nan 8.280 nan 0.000 0.509 15 K N 1.218 121.692 120.400 0.123 0.000 2.103 15 K HA -0.178 4.142 4.320 0.000 0.000 0.207 15 K C 1.867 178.489 176.600 0.036 0.000 1.048 15 K CA 1.675 57.998 56.287 0.060 0.000 0.930 15 K CB -0.054 32.469 32.500 0.037 0.000 0.716 15 K HN 0.142 nan 8.250 nan 0.000 0.444 16 K N 0.451 120.867 120.400 0.027 0.000 2.009 16 K HA -0.097 4.223 4.320 0.000 0.000 0.210 16 K C 2.164 178.770 176.600 0.011 0.000 1.049 16 K CA 1.631 57.924 56.287 0.010 0.000 0.929 16 K CB -0.112 32.387 32.500 -0.001 0.000 0.714 16 K HN 0.145 nan 8.250 nan 0.000 0.440 17 I N 1.192 121.774 120.570 0.020 0.000 2.202 17 I HA -0.250 3.920 4.170 0.000 0.000 0.242 17 I C 2.284 178.414 176.117 0.021 0.000 1.091 17 I CA 1.355 62.665 61.300 0.017 0.000 1.368 17 I CB -0.775 37.238 38.000 0.022 0.000 1.058 17 I HN 0.224 nan 8.210 nan 0.000 0.410 18 L N 0.373 121.616 121.223 0.034 0.000 2.012 18 L HA -0.254 4.086 4.340 0.000 0.000 0.210 18 L C 2.625 179.487 176.870 -0.014 0.000 1.073 18 L CA 1.430 56.280 54.840 0.016 0.000 0.748 18 L CB -0.619 41.451 42.059 0.019 0.000 0.891 18 L HN 0.202 nan 8.230 nan 0.000 0.431 19 K N -0.164 120.229 120.400 -0.012 0.000 2.089 19 K HA -0.224 4.096 4.320 0.000 0.000 0.210 19 K C 2.016 178.585 176.600 -0.052 0.000 1.048 19 K CA 1.319 57.589 56.287 -0.029 0.000 0.926 19 K CB -0.258 32.232 32.500 -0.016 0.000 0.714 19 K HN 0.279 nan 8.250 nan 0.000 0.448 20 L N -0.157 121.044 121.223 -0.037 0.000 2.141 20 L HA -0.092 4.248 4.340 0.000 0.000 0.209 20 L C 2.144 178.940 176.870 -0.123 0.000 1.094 20 L CA 1.144 55.957 54.840 -0.046 0.000 0.763 20 L CB -0.793 41.268 42.059 0.003 0.000 0.908 20 L HN 0.126 nan 8.230 nan 0.000 0.437 21 A N -1.139 121.614 122.820 -0.112 0.000 2.278 21 A HA 0.015 4.335 4.320 0.000 0.000 0.212 21 A C 0.799 178.104 177.584 -0.466 0.000 1.213 21 A CA -0.097 51.809 52.037 -0.219 0.000 0.840 21 A CB -0.146 18.932 19.000 0.130 0.000 0.866 21 A HN 0.023 nan 8.150 nan 0.000 0.489 22 K N -0.137 120.076 120.400 -0.312 0.000 2.489 22 K HA 0.284 4.604 4.320 0.000 0.000 0.278 22 K C 1.261 177.654 176.600 -0.344 0.000 1.000 22 K CA 0.948 57.091 56.287 -0.239 0.000 1.012 22 K CB 0.193 32.608 32.500 -0.143 0.000 0.903 22 K HN 0.759 nan 8.250 nan 0.000 0.485 23 G N 1.987 110.668 108.800 -0.199 0.000 2.232 23 G HA2 -0.265 3.695 3.960 0.000 0.000 0.226 23 G HA3 -0.265 3.695 3.960 0.000 0.000 0.226 23 G C 0.141 175.056 174.900 0.024 0.000 0.996 23 G CA -0.206 44.825 45.100 -0.115 0.000 0.626 23 G HN 0.545 nan 8.290 nan 0.000 0.509 24 Y N -0.564 119.769 120.300 0.055 0.000 2.281 24 Y HA 0.346 4.896 4.550 0.000 0.000 0.337 24 Y C 1.713 177.692 175.900 0.131 0.000 1.304 24 Y CA -0.739 57.423 58.100 0.105 0.000 1.465 24 Y CB 0.496 39.009 38.460 0.088 0.000 1.350 24 Y HN 0.233 nan 8.280 nan 0.000 0.575 25 W N 1.102 122.512 121.300 0.184 0.000 2.264 25 W HA -0.071 4.589 4.660 -0.000 0.000 0.315 25 W C 1.215 177.774 176.519 0.066 0.000 1.125 25 W CA 1.856 59.256 57.345 0.092 0.000 1.193 25 W CB -0.802 28.693 29.460 0.058 0.000 1.205 25 W HN 0.680 nan 8.180 nan 0.000 0.455 26 G N 0.746 109.762 108.800 0.361 0.000 3.056 26 G HA2 -0.002 3.958 3.960 0.000 0.000 0.175 26 G HA3 -0.002 3.958 3.960 0.000 0.000 0.175 26 G C 1.051 175.987 174.900 0.061 0.000 1.894 26 G CA 0.576 45.754 45.100 0.129 0.000 0.910 26 G HN 0.296 nan 8.290 nan 0.000 0.462 27 L N -0.243 121.032 121.223 0.088 0.000 2.599 27 L HA 0.311 4.651 4.340 0.000 0.000 0.230 27 L C 2.548 179.467 176.870 0.081 0.000 1.141 27 L CA 0.029 54.902 54.840 0.055 0.000 0.877 27 L CB -0.293 41.788 42.059 0.037 0.000 1.009 27 L HN 0.200 nan 8.230 nan 0.000 0.447 28 R N 1.031 121.610 120.500 0.131 0.000 2.241 28 R HA -0.101 4.239 4.340 0.000 0.000 0.224 28 R C 2.094 178.526 176.300 0.221 0.000 1.101 28 R CA 1.531 57.719 56.100 0.146 0.000 0.995 28 R CB -0.019 30.368 30.300 0.146 0.000 0.870 28 R HN 0.582 nan 8.270 nan 0.000 0.463 29 S N -1.360 114.443 115.700 0.170 0.000 2.559 29 S HA 0.198 4.668 4.470 0.000 0.000 0.226 29 S C 1.150 175.774 174.600 0.039 0.000 1.000 29 S CA -0.436 57.834 58.200 0.117 0.000 0.948 29 S CB 0.621 63.867 63.200 0.077 0.000 0.870 29 S HN -0.022 nan 8.310 nan 0.000 0.497 30 K N 1.436 121.854 120.400 0.030 0.000 2.425 30 K HA 0.343 4.663 4.320 0.000 0.000 0.201 30 K C 0.300 176.894 176.600 -0.009 0.000 1.128 30 K CA 0.173 56.459 56.287 -0.002 0.000 1.000 30 K CB 0.767 33.258 32.500 -0.015 0.000 0.961 30 K HN 0.337 nan 8.250 nan 0.000 0.555 31 S N 0.347 116.048 115.700 0.002 0.000 2.498 31 S HA 0.432 4.902 4.470 0.000 0.000 0.324 31 S C 0.718 175.304 174.600 -0.024 0.000 1.071 31 S CA -0.608 57.581 58.200 -0.018 0.000 1.113 31 S CB -0.386 62.812 63.200 -0.005 0.000 0.976 31 S HN 0.227 nan 8.310 nan 0.000 0.462 32 F N 5.072 124.979 119.950 -0.072 0.000 2.668 32 F HA 0.106 4.633 4.527 0.000 0.000 0.293 32 F C 1.658 177.474 175.800 0.025 0.000 1.258 32 F CA 1.128 59.094 58.000 -0.056 0.000 1.480 32 F CB -1.374 37.407 39.000 -0.365 0.000 1.122 32 F HN 0.951 nan 8.300 nan 0.000 0.611 33 R N -2.250 118.250 120.500 -0.000 0.000 3.062 33 R HA 0.108 4.448 4.340 0.000 0.000 0.161 33 R C 1.652 177.941 176.300 -0.018 0.000 0.778 33 R CA 0.139 56.243 56.100 0.007 0.000 1.168 33 R CB -0.545 29.769 30.300 0.023 0.000 1.618 33 R HN 0.151 nan 8.270 nan 0.000 0.566 34 K N 1.726 122.123 120.400 -0.006 0.000 2.113 34 K HA -0.038 4.282 4.320 0.000 0.000 0.208 34 K C 2.068 178.659 176.600 -0.015 0.000 1.047 34 K CA 1.867 58.152 56.287 -0.003 0.000 0.928 34 K CB -0.302 32.211 32.500 0.021 0.000 0.716 34 K HN 0.361 nan 8.250 nan 0.000 0.446 35 A N 1.552 124.376 122.820 0.006 0.000 1.845 35 A HA -0.211 4.109 4.320 0.000 0.000 0.215 35 A C 2.256 179.803 177.584 -0.063 0.000 1.195 35 A CA 1.884 53.943 52.037 0.036 0.000 0.616 35 A CB -0.586 18.448 19.000 0.057 0.000 0.832 35 A HN 0.366 nan 8.150 nan 0.000 0.443 36 R N -0.092 120.328 120.500 -0.135 0.000 2.127 36 R HA -0.184 4.156 4.340 0.000 0.000 0.238 36 R C 1.881 177.795 176.300 -0.643 0.000 1.134 36 R CA 1.885 57.766 56.100 -0.365 0.000 0.975 36 R CB -0.303 29.805 30.300 -0.320 0.000 0.865 36 R HN 0.694 nan 8.270 nan 0.000 0.447 37 E N -0.610 119.390 120.200 -0.334 0.000 2.072 37 E HA -0.109 4.241 4.350 0.000 0.000 0.191 37 E C 1.802 178.293 176.600 -0.182 0.000 0.985 37 E CA 1.805 58.080 56.400 -0.209 0.000 0.801 37 E CB 0.063 29.731 29.700 -0.052 0.000 0.750 37 E HN 0.368 nan 8.360 nan 0.000 0.452 38 T N 1.361 115.810 114.554 -0.175 0.000 2.833 38 T HA -0.100 4.250 4.350 0.000 0.000 0.269 38 T C 1.865 176.443 174.700 -0.204 0.000 1.054 38 T CA 0.676 62.645 62.100 -0.217 0.000 1.135 38 T CB -0.070 68.601 68.868 -0.328 0.000 0.869 38 T HN 0.082 nan 8.240 nan 0.000 0.466 39 L N -0.391 120.726 121.223 -0.176 0.000 2.072 39 L HA 0.022 4.362 4.340 0.000 0.000 0.205 39 L C 2.214 179.063 176.870 -0.035 0.000 1.079 39 L CA 1.242 56.037 54.840 -0.076 0.000 0.752 39 L CB -0.518 41.492 42.059 -0.082 0.000 0.906 39 L HN 0.298 nan 8.230 nan 0.000 0.436 40 F N -0.009 119.911 119.950 -0.051 0.000 2.027 40 F HA -0.372 4.155 4.527 0.000 0.000 0.297 40 F C 2.741 178.444 175.800 -0.162 0.000 1.129 40 F CA 0.857 58.805 58.000 -0.088 0.000 1.195 40 F CB -0.615 38.331 39.000 -0.089 0.000 0.960 40 F HN 0.107 nan 8.300 nan 0.000 0.485 41 A N 0.335 123.140 122.820 -0.026 0.000 1.903 41 A HA -0.285 4.035 4.320 0.000 0.000 0.219 41 A C 2.326 179.686 177.584 -0.374 0.000 1.191 41 A CA 2.322 54.152 52.037 -0.345 0.000 0.638 41 A CB -1.427 17.349 19.000 -0.374 0.000 0.823 41 A HN 0.415 nan 8.150 nan 0.000 0.451 42 A N -0.741 122.005 122.820 -0.123 0.000 1.908 42 A HA 0.103 4.423 4.320 0.000 0.000 0.218 42 A C 2.480 180.101 177.584 0.062 0.000 1.181 42 A CA 2.115 54.174 52.037 0.037 0.000 0.627 42 A CB -1.530 17.539 19.000 0.116 0.000 0.818 42 A HN 0.853 nan 8.150 nan 0.000 0.445 43 G N 0.164 108.992 108.800 0.048 0.000 2.514 43 G HA2 -0.343 3.617 3.960 0.000 0.000 0.217 43 G HA3 -0.343 3.617 3.960 0.000 0.000 0.217 43 G C 1.441 176.367 174.900 0.044 0.000 1.198 43 G CA 1.260 46.401 45.100 0.067 0.000 0.780 43 G HN 0.533 nan 8.290 nan 0.000 0.565 44 N N 0.017 118.687 118.700 -0.049 0.000 2.069 44 N HA -0.102 4.638 4.740 0.000 0.000 0.191 44 N C 1.986 177.500 175.510 0.007 0.000 1.031 44 N CA 1.163 54.175 53.050 -0.062 0.000 0.852 44 N CB -0.708 37.681 38.487 -0.164 0.000 1.018 44 N HN 0.609 nan 8.380 nan 0.000 0.423 45 Y N 1.050 121.280 120.300 -0.117 0.000 2.114 45 Y HA -0.280 4.270 4.550 0.000 0.000 0.282 45 Y C 2.502 178.174 175.900 -0.380 0.000 1.165 45 Y CA 0.805 58.682 58.100 -0.372 0.000 1.148 45 Y CB -0.191 38.128 38.460 -0.235 0.000 0.972 45 Y HN 0.107 nan 8.280 nan 0.000 0.504 46 A N -0.397 122.483 122.820 0.100 0.000 1.877 46 A HA -0.271 4.049 4.320 0.000 0.000 0.216 46 A C 1.959 179.624 177.584 0.134 0.000 1.186 46 A CA 1.678 53.795 52.037 0.134 0.000 0.620 46 A CB -1.393 17.695 19.000 0.147 0.000 0.822 46 A HN 0.634 nan 8.150 nan 0.000 0.443 47 Y N 0.597 120.911 120.300 0.024 0.000 2.070 47 Y HA -0.167 4.383 4.550 0.000 0.000 0.280 47 Y C 2.715 178.636 175.900 0.035 0.000 1.148 47 Y CA 1.810 59.927 58.100 0.028 0.000 1.125 47 Y CB -0.549 37.918 38.460 0.012 0.000 0.975 47 Y HN 0.322 nan 8.280 nan 0.000 0.492 48 A N -0.249 122.716 122.820 0.242 0.000 1.927 48 A HA -0.290 4.030 4.320 0.000 0.000 0.220 48 A C 1.857 179.541 177.584 0.168 0.000 1.185 48 A CA 2.342 54.474 52.037 0.159 0.000 0.639 48 A CB -1.057 17.997 19.000 0.090 0.000 0.820 48 A HN 0.699 nan 8.150 nan 0.000 0.451 49 H N -1.430 117.685 119.070 0.075 0.000 2.448 49 H HA 0.121 4.677 4.556 0.000 0.000 0.292 49 H C 2.150 177.478 175.328 -0.000 0.000 1.035 49 H CA 0.974 57.042 56.048 0.034 0.000 1.349 49 H CB -0.268 29.523 29.762 0.048 0.000 1.425 49 H HN 0.484 nan 8.280 nan 0.000 0.539 50 R N 0.849 121.407 120.500 0.097 0.000 2.103 50 R HA -0.114 4.226 4.340 0.000 0.000 0.242 50 R C 1.900 178.177 176.300 -0.039 0.000 1.142 50 R CA 1.259 57.360 56.100 0.002 0.000 0.960 50 R CB 0.208 30.466 30.300 -0.069 0.000 0.858 50 R HN 0.178 nan 8.270 nan 0.000 0.439 51 K N -0.116 120.237 120.400 -0.079 0.000 2.155 51 K HA -0.075 4.245 4.320 0.000 0.000 0.203 51 K C 2.028 178.627 176.600 -0.002 0.000 1.052 51 K CA 0.648 56.895 56.287 -0.066 0.000 0.948 51 K CB -0.088 32.359 32.500 -0.088 0.000 0.728 51 K HN 0.148 nan 8.250 nan 0.000 0.448 52 R N 1.038 121.561 120.500 0.039 0.000 2.066 52 R HA -0.074 4.266 4.340 0.000 0.000 0.232 52 R C 2.355 178.660 176.300 0.009 0.000 1.131 52 R CA 0.992 57.109 56.100 0.027 0.000 0.955 52 R CB -0.347 29.973 30.300 0.033 0.000 0.851 52 R HN 0.213 nan 8.270 nan 0.000 0.432 53 R N 1.395 121.915 120.500 0.033 0.000 2.103 53 R HA -0.190 4.150 4.340 0.000 0.000 0.242 53 R C 1.900 178.255 176.300 0.092 0.000 1.142 53 R CA 2.023 58.176 56.100 0.089 0.000 0.960 53 R CB -0.050 30.302 30.300 0.087 0.000 0.858 53 R HN 0.029 nan 8.270 nan 0.000 0.439 54 K N -0.151 120.262 120.400 0.021 0.000 2.152 54 K HA -0.166 4.154 4.320 0.000 0.000 0.206 54 K C 2.194 178.791 176.600 -0.006 0.000 1.048 54 K CA 2.035 58.323 56.287 0.002 0.000 0.933 54 K CB 0.008 32.509 32.500 0.001 0.000 0.721 54 K HN 0.375 nan 8.250 nan 0.000 0.447 55 R N -0.034 120.458 120.500 -0.013 0.000 2.105 55 R HA 0.063 4.404 4.340 0.000 0.000 0.214 55 R C 1.523 177.762 176.300 -0.102 0.000 1.091 55 R CA 1.245 57.319 56.100 -0.043 0.000 1.007 55 R CB -0.520 29.762 30.300 -0.030 0.000 0.912 55 R HN 0.115 nan 8.270 nan 0.000 0.450 56 D N 1.016 121.356 120.400 -0.101 0.000 2.157 56 D HA -0.194 4.446 4.640 0.000 0.000 0.191 56 D C 1.530 177.608 176.300 -0.370 0.000 1.004 56 D CA 1.865 55.738 54.000 -0.212 0.000 0.854 56 D CB -0.185 40.485 40.800 -0.216 0.000 0.936 56 D HN 0.092 nan 8.370 nan 0.000 0.446 57 F N 0.502 120.160 119.950 -0.488 0.000 2.113 57 F HA 0.010 4.537 4.527 0.000 0.000 0.297 57 F C 2.422 177.485 175.800 -1.227 0.000 1.103 57 F CA 0.856 58.286 58.000 -0.950 0.000 1.248 57 F CB -0.368 37.960 39.000 -1.120 0.000 0.999 57 F HN -0.213 nan 8.300 nan 0.000 0.475 58 R N 0.173 120.331 120.500 -0.571 0.000 2.191 58 R HA -0.285 4.055 4.340 0.000 0.000 0.248 58 R C 2.319 178.547 176.300 -0.120 0.000 1.127 58 R CA 2.355 58.380 56.100 -0.126 0.000 0.943 58 R CB -0.560 29.737 30.300 -0.005 0.000 0.891 58 R HN 0.251 nan 8.270 nan 0.000 0.439 59 R N 0.410 120.796 120.500 -0.189 0.000 2.082 59 R HA -0.163 4.177 4.340 0.000 0.000 0.234 59 R C 2.492 178.694 176.300 -0.164 0.000 1.136 59 R CA 1.726 57.730 56.100 -0.159 0.000 0.935 59 R CB -0.711 29.491 30.300 -0.164 0.000 0.842 59 R HN 0.231 nan 8.270 nan 0.000 0.430 60 L N -0.246 120.806 121.223 -0.285 0.000 1.987 60 L HA -0.328 4.012 4.340 0.000 0.000 0.230 60 L C 2.585 179.462 176.870 0.011 0.000 1.089 60 L CA 1.776 56.485 54.840 -0.218 0.000 0.802 60 L CB -0.814 41.013 42.059 -0.387 0.000 0.905 60 L HN 0.342 nan 8.230 nan 0.000 0.441 61 W N 0.148 121.465 121.300 0.029 0.000 2.284 61 W HA -0.289 4.372 4.660 0.000 0.000 0.337 61 W C 2.480 179.032 176.519 0.056 0.000 1.322 61 W CA 1.257 58.644 57.345 0.070 0.000 1.245 61 W CB -1.545 27.981 29.460 0.110 0.000 1.141 61 W HN 0.167 nan 8.180 nan 0.000 0.465 62 I N -0.189 120.534 120.570 0.254 0.000 2.236 62 I HA -0.337 3.833 4.170 0.000 0.000 0.249 62 I C 2.240 178.346 176.117 -0.018 0.000 1.102 62 I CA 1.570 62.877 61.300 0.013 0.000 1.365 62 I CB -0.881 36.947 38.000 -0.287 0.000 1.051 62 I HN -0.227 nan 8.210 nan 0.000 0.420 63 V N 0.170 120.081 119.914 -0.004 0.000 2.379 63 V HA -0.196 3.924 4.120 0.000 0.000 0.245 63 V C 2.560 178.685 176.094 0.051 0.000 1.044 63 V CA 1.380 63.678 62.300 -0.003 0.000 1.036 63 V CB -0.773 31.031 31.823 -0.033 0.000 0.664 63 V HN 0.313 nan 8.190 nan 0.000 0.453 64 R N 0.233 120.788 120.500 0.092 0.000 2.154 64 R HA -0.214 4.126 4.340 0.000 0.000 0.236 64 R C 2.142 178.497 176.300 0.092 0.000 1.121 64 R CA 2.101 58.258 56.100 0.095 0.000 0.915 64 R CB -1.301 29.099 30.300 0.166 0.000 0.856 64 R HN 0.408 nan 8.270 nan 0.000 0.431 65 I N 1.270 121.967 120.570 0.212 0.000 2.087 65 I HA -0.338 3.832 4.170 0.000 0.000 0.240 65 I C 2.304 178.603 176.117 0.303 0.000 1.054 65 I CA 1.707 63.210 61.300 0.339 0.000 1.311 65 I CB -0.674 37.699 38.000 0.622 0.000 1.024 65 I HN 0.347 nan 8.210 nan 0.000 0.402 66 N N -0.021 118.867 118.700 0.314 0.000 2.011 66 N HA -0.307 4.433 4.740 0.000 0.000 0.199 66 N C 1.962 177.542 175.510 0.116 0.000 1.047 66 N CA 1.669 54.868 53.050 0.248 0.000 0.863 66 N CB -0.212 38.375 38.487 0.165 0.000 1.056 66 N HN 0.402 nan 8.380 nan 0.000 0.427 67 A N 0.522 123.374 122.820 0.054 0.000 1.915 67 A HA -0.230 4.090 4.320 0.000 0.000 0.220 67 A C 2.265 179.827 177.584 -0.036 0.000 1.198 67 A CA 2.339 54.380 52.037 0.007 0.000 0.647 67 A CB -1.218 17.775 19.000 -0.010 0.000 0.825 67 A HN 0.550 nan 8.150 nan 0.000 0.456 68 A N -0.973 121.780 122.820 -0.110 0.000 1.929 68 A HA -0.093 4.227 4.320 0.000 0.000 0.216 68 A C 2.391 179.812 177.584 -0.271 0.000 1.176 68 A CA 1.835 53.698 52.037 -0.290 0.000 0.628 68 A CB -1.172 17.446 19.000 -0.637 0.000 0.816 68 A HN 1.276 nan 8.150 nan 0.000 0.444 69 C N -2.117 117.130 119.300 -0.089 0.000 2.611 69 C HA 0.337 4.797 4.460 0.000 0.000 0.282 69 C C 2.409 177.376 174.990 -0.039 0.000 1.321 69 C CA 0.486 59.450 59.018 -0.091 0.000 1.747 69 C CB -1.106 26.474 27.740 -0.267 0.000 2.124 69 C HN 0.580 nan 8.230 nan 0.000 0.531 70 R N 1.112 121.630 120.500 0.031 0.000 2.249 70 R HA -0.172 4.168 4.340 0.000 0.000 0.230 70 R C 2.366 178.702 176.300 0.061 0.000 1.121 70 R CA 1.481 57.615 56.100 0.057 0.000 0.997 70 R CB -0.436 29.904 30.300 0.067 0.000 0.867 70 R HN 0.764 nan 8.270 nan 0.000 0.465 71 Q N -0.778 119.054 119.800 0.053 0.000 2.297 71 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 71 Q C 0.354 176.523 176.000 0.281 0.000 0.962 71 Q CA 1.107 56.984 55.803 0.124 0.000 0.879 71 Q CB 0.253 29.049 28.738 0.096 0.000 0.947 71 Q HN 0.643 nan 8.270 nan 0.000 0.462 72 H N -1.362 117.713 119.070 0.008 0.000 2.507 72 H HA 0.264 4.820 4.556 0.000 0.000 0.294 72 H C -0.068 175.259 175.328 -0.002 0.000 1.064 72 H CA -0.240 55.808 56.048 0.001 0.000 1.138 72 H CB 0.638 30.398 29.762 -0.005 0.000 1.515 72 H HN 0.356 nan 8.280 nan 0.000 0.547 73 G N 2.468 111.342 108.800 0.122 0.000 2.502 73 G HA2 -0.161 3.799 3.960 0.000 0.000 0.273 73 G HA3 -0.161 3.799 3.960 0.000 0.000 0.273 73 G C -0.663 174.276 174.900 0.065 0.000 1.021 73 G CA 0.313 45.458 45.100 0.075 0.000 1.333 73 G HN 0.365 nan 8.290 nan 0.000 0.508 74 L N -2.196 119.065 121.223 0.064 0.000 2.992 74 L HA 0.513 4.853 4.340 0.000 0.000 0.252 74 L C -0.437 176.492 176.870 0.098 0.000 0.983 74 L CA -2.092 52.791 54.840 0.071 0.000 1.005 74 L CB -0.480 41.619 42.059 0.067 0.000 1.506 74 L HN 0.176 nan 8.230 nan 0.000 0.414 75 N N 0.840 119.609 118.700 0.116 0.000 2.292 75 N HA -0.052 4.688 4.740 0.000 0.000 0.242 75 N C 0.870 176.521 175.510 0.236 0.000 1.243 75 N CA 0.525 53.672 53.050 0.162 0.000 0.851 75 N CB 0.499 39.072 38.487 0.142 0.000 1.093 75 N HN 0.940 nan 8.380 nan 0.000 0.450 76 Y N 2.494 122.894 120.300 0.168 0.000 2.139 76 Y HA -0.349 4.201 4.550 0.000 0.000 0.282 76 Y C 2.371 178.390 175.900 0.198 0.000 1.179 76 Y CA 2.523 60.763 58.100 0.233 0.000 1.161 76 Y CB -0.282 38.281 38.460 0.172 0.000 0.970 76 Y HN 0.673 nan 8.280 nan 0.000 0.511 77 S N -1.026 114.816 115.700 0.237 0.000 2.356 77 S HA -0.223 4.247 4.470 0.000 0.000 0.223 77 S C 1.879 176.503 174.600 0.039 0.000 1.032 77 S CA 1.745 60.013 58.200 0.113 0.000 1.005 77 S CB -1.386 61.911 63.200 0.163 0.000 0.867 77 S HN 0.594 nan 8.310 nan 0.000 0.449 78 T N 1.985 116.595 114.554 0.094 0.000 2.622 78 T HA -0.085 4.265 4.350 0.000 0.000 0.266 78 T C 1.364 176.143 174.700 0.132 0.000 1.047 78 T CA 1.389 63.558 62.100 0.115 0.000 1.159 78 T CB -1.023 67.914 68.868 0.115 0.000 0.863 78 T HN 0.463 nan 8.240 nan 0.000 0.422 79 F N 1.725 121.636 119.950 -0.065 0.000 2.045 79 F HA -0.251 4.276 4.527 0.000 0.000 0.297 79 F C 2.143 177.829 175.800 -0.190 0.000 1.114 79 F CA 1.185 59.108 58.000 -0.129 0.000 1.207 79 F CB -0.161 38.758 39.000 -0.135 0.000 0.964 79 F HN -0.003 nan 8.300 nan 0.000 0.486 80 I N 0.364 120.653 120.570 -0.469 0.000 2.208 80 I HA -0.319 3.851 4.170 0.000 0.000 0.245 80 I C 2.334 178.285 176.117 -0.277 0.000 1.097 80 I CA 1.943 62.892 61.300 -0.585 0.000 1.363 80 I CB -1.850 35.757 38.000 -0.656 0.000 1.051 80 I HN 0.354 nan 8.210 nan 0.000 0.413 81 H N 0.867 119.816 119.070 -0.201 0.000 2.357 81 H HA -0.065 4.491 4.556 0.000 0.000 0.301 81 H C 2.250 177.517 175.328 -0.102 0.000 1.082 81 H CA 1.817 57.795 56.048 -0.116 0.000 1.342 81 H CB -0.538 29.188 29.762 -0.059 0.000 1.389 81 H HN 0.252 nan 8.280 nan 0.000 0.511 82 G N 0.927 109.645 108.800 -0.136 0.000 2.529 82 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 82 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 82 G C 1.584 176.358 174.900 -0.209 0.000 1.177 82 G CA 1.165 46.174 45.100 -0.151 0.000 0.773 82 G HN 0.342 nan 8.290 nan 0.000 0.573 83 L N 1.218 122.291 121.223 -0.249 0.000 1.971 83 L HA -0.083 4.257 4.340 0.000 0.000 0.215 83 L C 2.762 179.493 176.870 -0.231 0.000 1.072 83 L CA 2.418 57.096 54.840 -0.271 0.000 0.758 83 L CB -1.057 40.738 42.059 -0.439 0.000 0.889 83 L HN 0.373 nan 8.230 nan 0.000 0.433 84 K N 0.191 120.445 120.400 -0.243 0.000 2.052 84 K HA -0.284 4.036 4.320 0.000 0.000 0.215 84 K C 2.167 178.646 176.600 -0.201 0.000 1.053 84 K CA 2.214 58.387 56.287 -0.190 0.000 0.934 84 K CB -0.409 32.001 32.500 -0.149 0.000 0.717 84 K HN 0.051 nan 8.250 nan 0.000 0.450 85 K N -0.441 119.775 120.400 -0.307 0.000 2.148 85 K HA 0.071 4.391 4.320 0.000 0.000 0.204 85 K C 1.818 178.318 176.600 -0.166 0.000 1.050 85 K CA 1.296 57.418 56.287 -0.275 0.000 0.942 85 K CB -0.418 31.828 32.500 -0.423 0.000 0.724 85 K HN 0.332 nan 8.250 nan 0.000 0.446 86 A N -0.147 122.579 122.820 -0.156 0.000 2.016 86 A HA 0.234 4.554 4.320 0.000 0.000 0.217 86 A C 0.786 178.316 177.584 -0.090 0.000 1.162 86 A CA 0.805 52.779 52.037 -0.106 0.000 0.662 86 A CB -0.604 18.338 19.000 -0.096 0.000 0.812 86 A HN 0.397 nan 8.150 nan 0.000 0.450 87 G N -0.174 108.565 108.800 -0.103 0.000 3.421 87 G HA2 0.198 4.158 3.960 0.000 0.000 0.656 87 G HA3 0.198 4.158 3.960 0.000 0.000 0.656 87 G C -0.612 174.238 174.900 -0.084 0.000 1.007 87 G CA -0.060 44.990 45.100 -0.084 0.000 0.811 87 G HN 1.492 nan 8.290 nan 0.000 0.433 88 I N -1.161 119.353 120.570 -0.093 0.000 2.771 88 I HA 0.397 4.567 4.170 0.000 0.000 0.268 88 I C 0.488 176.551 176.117 -0.090 0.000 1.589 88 I CA -1.639 59.606 61.300 -0.092 0.000 0.838 88 I CB 0.418 38.349 38.000 -0.115 0.000 1.551 88 I HN 0.301 nan 8.210 nan 0.000 0.545 89 E N 1.239 121.397 120.200 -0.069 0.000 2.324 89 E HA -0.132 4.218 4.350 0.000 0.000 0.205 89 E C 1.207 177.768 176.600 -0.065 0.000 1.031 89 E CA 1.186 57.550 56.400 -0.059 0.000 0.836 89 E CB -0.037 29.637 29.700 -0.044 0.000 0.742 89 E HN 0.622 nan 8.360 nan 0.000 0.491 90 V N 0.412 120.285 119.914 -0.068 0.000 4.259 90 V HA -0.260 3.860 4.120 0.000 0.000 0.299 90 V C 1.675 177.721 176.094 -0.080 0.000 0.995 90 V CA 0.720 62.980 62.300 -0.067 0.000 1.081 90 V CB -0.267 31.518 31.823 -0.062 0.000 1.168 90 V HN 0.339 nan 8.190 nan 0.000 0.461 91 D N -0.230 120.129 120.400 -0.069 0.000 4.583 91 D HA -0.337 4.303 4.640 0.000 0.000 0.265 91 D C 0.989 177.229 176.300 -0.099 0.000 0.609 91 D CA 2.494 56.454 54.000 -0.067 0.000 1.649 91 D CB -0.492 40.256 40.800 -0.087 0.000 0.984 91 D HN 1.010 nan 8.370 nan 0.000 0.385 92 R N -0.041 120.402 120.500 -0.094 0.000 1.602 92 R HA -0.255 4.085 4.340 0.000 0.000 0.389 92 R C 0.713 176.921 176.300 -0.154 0.000 1.286 92 R CA 1.181 57.220 56.100 -0.103 0.000 1.170 92 R CB -0.220 30.003 30.300 -0.129 0.000 3.387 92 R HN 0.306 nan 8.270 nan 0.000 0.484 93 K N 2.887 123.256 120.400 -0.051 0.000 2.163 93 K HA -0.288 4.032 4.320 0.000 0.000 0.210 93 K C 1.591 177.936 176.600 -0.425 0.000 1.048 93 K CA 2.158 58.454 56.287 0.016 0.000 0.928 93 K CB -0.377 32.315 32.500 0.320 0.000 0.716 93 K HN 0.594 nan 8.250 nan 0.000 0.459 94 N N 0.894 118.946 118.700 -1.081 0.000 2.023 94 N HA -0.201 4.540 4.740 0.000 0.000 0.200 94 N C 1.074 176.095 175.510 -0.814 0.000 1.048 94 N CA 1.765 53.739 53.050 -1.794 0.000 0.872 94 N CB -0.368 37.351 38.487 -1.280 0.000 1.070 94 N HN 0.210 nan 8.380 nan 0.000 0.441 95 L N 0.210 121.181 121.223 -0.420 0.000 2.675 95 L HA 0.169 4.509 4.340 0.000 0.000 0.239 95 L C 0.728 177.553 176.870 -0.074 0.000 1.151 95 L CA 0.032 54.750 54.840 -0.204 0.000 0.905 95 L CB -0.376 41.605 42.059 -0.131 0.000 1.057 95 L HN 0.141 nan 8.230 nan 0.000 0.435 96 A N 0.568 123.364 122.820 -0.039 0.000 3.077 96 A HA 0.064 4.384 4.320 0.000 0.000 0.255 96 A C 1.077 178.682 177.584 0.035 0.000 1.728 96 A CA -0.115 52.002 52.037 0.134 0.000 1.383 96 A CB -0.570 18.631 19.000 0.335 0.000 1.097 96 A HN 0.437 nan 8.150 nan 0.000 0.634 97 D N 0.224 120.617 120.400 -0.010 0.000 2.392 97 D HA -0.065 4.575 4.640 0.000 0.000 0.206 97 D C 1.387 177.694 176.300 0.011 0.000 1.046 97 D CA 0.017 54.018 54.000 0.000 0.000 0.865 97 D CB -0.374 40.425 40.800 -0.003 0.000 0.969 97 D HN 0.456 nan 8.370 nan 0.000 0.509 98 L N 0.877 122.132 121.223 0.053 0.000 2.137 98 L HA -0.231 4.109 4.340 0.000 0.000 0.213 98 L C 2.723 179.630 176.870 0.062 0.000 1.085 98 L CA 1.508 56.409 54.840 0.101 0.000 0.760 98 L CB -0.575 41.598 42.059 0.191 0.000 0.893 98 L HN 0.093 nan 8.230 nan 0.000 0.434 99 A N -0.754 122.031 122.820 -0.058 0.000 1.986 99 A HA -0.155 4.165 4.320 0.000 0.000 0.220 99 A C 2.218 179.631 177.584 -0.285 0.000 1.171 99 A CA 2.187 53.912 52.037 -0.521 0.000 0.640 99 A CB -0.485 18.164 19.000 -0.584 0.000 0.811 99 A HN 0.263 nan 8.150 nan 0.000 0.451 100 V N -0.654 119.188 119.914 -0.121 0.000 2.502 100 V HA 0.048 4.168 4.120 0.000 0.000 0.234 100 V C 1.109 177.187 176.094 -0.027 0.000 1.072 100 V CA 0.530 62.789 62.300 -0.068 0.000 1.094 100 V CB -0.459 31.344 31.823 -0.032 0.000 0.761 100 V HN 0.457 nan 8.190 nan 0.000 0.489 101 R N 1.740 122.237 120.500 -0.005 0.000 2.641 101 R HA 0.185 4.525 4.340 0.000 0.000 0.269 101 R C -0.092 176.221 176.300 0.021 0.000 1.074 101 R CA -0.079 56.026 56.100 0.009 0.000 1.133 101 R CB 0.031 30.340 30.300 0.015 0.000 1.029 101 R HN 0.544 nan 8.270 nan 0.000 0.488 102 E N 0.374 120.591 120.200 0.027 0.000 2.272 102 E HA -0.174 4.176 4.350 0.000 0.000 0.160 102 E C -1.945 174.697 176.600 0.070 0.000 1.627 102 E CA 0.050 56.477 56.400 0.044 0.000 0.641 102 E CB -0.953 28.775 29.700 0.046 0.000 1.060 102 E HN 0.493 nan 8.360 nan 0.000 0.324 103 P HA -0.200 nan 4.420 nan 0.000 0.218 103 P C 1.380 178.780 177.300 0.167 0.000 1.149 103 P CA 1.359 64.521 63.100 0.104 0.000 0.817 103 P CB 0.218 31.963 31.700 0.075 0.000 0.785 104 Q N -0.190 119.678 119.800 0.113 0.000 2.077 104 Q HA -0.137 4.203 4.340 0.000 0.000 0.206 104 Q C 2.250 178.316 176.000 0.109 0.000 0.989 104 Q CA 1.444 57.307 55.803 0.100 0.000 0.853 104 Q CB -1.938 26.836 28.738 0.060 0.000 0.907 104 Q HN 0.083 nan 8.270 nan 0.000 0.418 105 V N 0.448 120.423 119.914 0.103 0.000 2.219 105 V HA -0.297 3.823 4.120 0.000 0.000 0.248 105 V C 1.908 178.075 176.094 0.123 0.000 1.053 105 V CA 2.159 64.515 62.300 0.093 0.000 1.009 105 V CB -0.760 31.116 31.823 0.087 0.000 0.636 105 V HN 0.327 nan 8.190 nan 0.000 0.445 106 F N 1.113 121.075 119.950 0.020 0.000 2.091 106 F HA -0.252 4.275 4.527 0.000 0.000 0.299 106 F C 2.347 178.136 175.800 -0.018 0.000 1.103 106 F CA 1.815 59.811 58.000 -0.006 0.000 1.228 106 F CB -0.626 38.343 39.000 -0.052 0.000 0.984 106 F HN 0.085 nan 8.300 nan 0.000 0.477 107 A N 0.192 123.182 122.820 0.284 0.000 1.903 107 A HA -0.314 4.006 4.320 0.000 0.000 0.219 107 A C 2.094 179.731 177.584 0.088 0.000 1.191 107 A CA 2.330 54.543 52.037 0.293 0.000 0.638 107 A CB -1.090 18.085 19.000 0.292 0.000 0.823 107 A HN 0.625 nan 8.150 nan 0.000 0.451 108 E N -0.300 119.928 120.200 0.046 0.000 2.051 108 E HA -0.157 4.193 4.350 0.000 0.000 0.192 108 E C 2.045 178.625 176.600 -0.034 0.000 0.991 108 E CA 1.159 57.564 56.400 0.009 0.000 0.799 108 E CB -0.375 29.332 29.700 0.013 0.000 0.748 108 E HN 0.640 nan 8.360 nan 0.000 0.449 109 L N 0.891 122.067 121.223 -0.080 0.000 2.043 109 L HA -0.236 4.104 4.340 0.000 0.000 0.212 109 L C 2.573 179.386 176.870 -0.096 0.000 1.075 109 L CA 0.958 55.739 54.840 -0.100 0.000 0.752 109 L CB -0.615 41.346 42.059 -0.163 0.000 0.891 109 L HN 0.068 nan 8.230 nan 0.000 0.432 110 V N -0.413 119.332 119.914 -0.282 0.000 2.231 110 V HA -0.296 3.824 4.120 0.000 0.000 0.248 110 V C 2.571 178.634 176.094 -0.052 0.000 1.054 110 V CA 1.857 64.000 62.300 -0.260 0.000 1.015 110 V CB -0.543 31.113 31.823 -0.278 0.000 0.638 110 V HN 0.439 nan 8.190 nan 0.000 0.444 111 E N 0.101 120.290 120.200 -0.019 0.000 2.065 111 E HA -0.224 4.126 4.350 0.000 0.000 0.201 111 E C 2.373 178.972 176.600 -0.000 0.000 1.016 111 E CA 1.235 57.636 56.400 0.001 0.000 0.818 111 E CB -0.515 29.187 29.700 0.004 0.000 0.749 111 E HN 0.438 nan 8.360 nan 0.000 0.453 112 R N 0.378 120.874 120.500 -0.006 0.000 2.096 112 R HA -0.111 4.229 4.340 0.000 0.000 0.240 112 R C 2.244 178.542 176.300 -0.004 0.000 1.139 112 R CA 1.381 57.474 56.100 -0.011 0.000 0.952 112 R CB -1.025 29.263 30.300 -0.021 0.000 0.854 112 R HN 0.235 nan 8.270 nan 0.000 0.436 113 A N 2.358 125.197 122.820 0.031 0.000 1.877 113 A HA -0.189 4.131 4.320 0.000 0.000 0.216 113 A C 1.967 179.573 177.584 0.037 0.000 1.186 113 A CA 1.898 53.969 52.037 0.056 0.000 0.620 113 A CB -0.329 18.823 19.000 0.253 0.000 0.822 113 A HN 0.432 nan 8.150 nan 0.000 0.443 114 K N -0.404 120.019 120.400 0.039 0.000 2.418 114 K HA 0.338 4.658 4.320 0.000 0.000 0.195 114 K C 1.864 178.473 176.600 0.016 0.000 1.035 114 K CA 0.820 57.127 56.287 0.033 0.000 1.003 114 K CB -0.255 32.266 32.500 0.034 0.000 0.793 114 K HN 0.285 nan 8.250 nan 0.000 0.494 115 A N 2.549 125.371 122.820 0.005 0.000 1.845 115 A HA -0.027 4.293 4.320 0.000 0.000 0.215 115 A C 2.443 180.021 177.584 -0.010 0.000 1.195 115 A CA 1.770 53.804 52.037 -0.004 0.000 0.616 115 A CB -0.846 18.148 19.000 -0.010 0.000 0.832 115 A HN 0.413 nan 8.150 nan 0.000 0.443 116 A N -2.015 120.790 122.820 -0.025 0.000 2.248 116 A HA 0.090 4.410 4.320 0.000 0.000 0.210 116 A C 0.893 178.461 177.584 -0.027 0.000 1.174 116 A CA 0.791 52.804 52.037 -0.041 0.000 0.750 116 A CB -0.089 18.863 19.000 -0.080 0.000 0.780 116 A HN 0.357 nan 8.150 nan 0.000 0.478 117 Q N -0.088 119.712 119.800 -0.000 0.000 3.122 117 Q HA 0.473 4.813 4.340 0.000 0.000 0.282 117 Q C -0.131 175.886 176.000 0.028 0.000 0.947 117 Q CA 0.280 56.101 55.803 0.030 0.000 0.812 117 Q CB 0.722 29.498 28.738 0.063 0.000 1.333 117 Q HN 0.467 nan 8.270 nan 0.000 0.430 118 G N 0.000 108.812 108.800 0.019 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 45.110 45.100 0.016 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925