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 3kit_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 0.000 177.300 177.300 -0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 3 R N 1.369 121.869 120.500 0.000 0.000 2.215 3 R HA 0.717 5.057 4.340 -0.000 0.000 0.336 3 R C -0.384 175.916 176.300 0.000 0.000 0.996 3 R CA -0.257 55.843 56.100 0.000 0.000 0.847 3 R CB 0.615 30.915 30.300 0.001 0.000 1.127 3 R HN 0.551 nan 8.270 nan 0.000 0.465 4 A N 6.535 129.355 122.820 -0.000 0.000 2.798 4 A HA 0.189 4.509 4.320 -0.000 0.000 0.316 4 A C -0.133 177.451 177.584 -0.000 0.000 1.506 4 A CA -0.732 51.305 52.037 -0.001 0.000 1.162 4 A CB -0.232 18.767 19.000 -0.001 0.000 1.138 4 A HN 0.867 nan 8.150 nan 0.000 0.532 5 K N 0.887 121.287 120.400 0.001 0.000 2.276 5 K HA 0.256 4.576 4.320 -0.000 0.000 0.259 5 K C 0.697 177.298 176.600 0.001 0.000 1.001 5 K CA 0.077 56.365 56.287 0.001 0.000 0.927 5 K CB 0.123 32.625 32.500 0.002 0.000 0.969 5 K HN 0.231 nan 8.250 nan 0.000 0.490 6 T N 0.932 115.487 114.554 0.002 0.000 2.570 6 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 6 T C 1.196 175.897 174.700 0.002 0.000 1.071 6 T CA 1.863 63.964 62.100 0.001 0.000 1.172 6 T CB -0.999 67.873 68.868 0.005 0.000 0.864 6 T HN 1.011 nan 8.240 nan 0.000 0.421 7 G N 0.040 108.842 108.800 0.005 0.000 2.552 7 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.265 7 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.265 7 G C 0.956 175.859 174.900 0.006 0.000 1.234 7 G CA 0.225 45.328 45.100 0.005 0.000 0.944 7 G HN 0.730 nan 8.290 nan 0.000 0.568 8 V N 0.867 120.784 119.914 0.005 0.000 2.490 8 V HA -0.158 3.962 4.120 -0.000 0.000 0.250 8 V C 3.082 179.179 176.094 0.005 0.000 1.061 8 V CA 3.179 65.483 62.300 0.006 0.000 1.064 8 V CB -0.640 31.185 31.823 0.004 0.000 0.670 8 V HN 1.137 nan 8.190 nan 0.000 0.461 9 V N 0.368 120.281 119.914 -0.001 0.000 2.252 9 V HA -0.408 3.712 4.120 -0.000 0.000 0.255 9 V C 2.587 178.670 176.094 -0.019 0.000 1.071 9 V CA 2.997 65.291 62.300 -0.010 0.000 1.050 9 V CB -1.106 30.709 31.823 -0.014 0.000 0.654 9 V HN 0.586 nan 8.190 nan 0.000 0.448 10 R N -0.216 120.275 120.500 -0.015 0.000 2.057 10 R HA -0.135 4.205 4.340 -0.000 0.000 0.229 10 R C 2.652 178.959 176.300 0.013 0.000 1.136 10 R CA 1.627 57.708 56.100 -0.033 0.000 0.952 10 R CB -0.355 29.941 30.300 -0.007 0.000 0.848 10 R HN 0.485 nan 8.270 nan 0.000 0.430 11 R N 0.412 120.947 120.500 0.059 0.000 2.153 11 R HA -0.206 4.134 4.340 -0.000 0.000 0.252 11 R C 2.107 178.451 176.300 0.072 0.000 1.158 11 R CA 1.719 57.873 56.100 0.088 0.000 0.975 11 R CB -0.143 30.187 30.300 0.051 0.000 0.871 11 R HN 0.159 nan 8.270 nan 0.000 0.450 12 R N 0.772 121.290 120.500 0.030 0.000 2.082 12 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 12 R C 2.125 178.433 176.300 0.013 0.000 1.136 12 R CA 1.593 57.703 56.100 0.017 0.000 0.935 12 R CB -0.549 29.753 30.300 0.003 0.000 0.842 12 R HN 0.285 nan 8.270 nan 0.000 0.430 13 K N 0.191 120.576 120.400 -0.026 0.000 2.211 13 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 13 K C 2.046 178.630 176.600 -0.026 0.000 1.047 13 K CA 1.412 57.666 56.287 -0.054 0.000 0.935 13 K CB -0.593 31.832 32.500 -0.125 0.000 0.728 13 K HN 0.542 nan 8.250 nan 0.000 0.452 14 H N 1.388 120.455 119.070 -0.006 0.000 2.333 14 H HA -0.020 4.536 4.556 -0.000 0.000 0.302 14 H C 2.239 177.559 175.328 -0.014 0.000 1.075 14 H CA 1.504 57.545 56.048 -0.011 0.000 1.348 14 H CB 0.246 30.002 29.762 -0.010 0.000 1.393 14 H HN 0.269 nan 8.280 nan 0.000 0.509 15 K N 1.147 121.621 120.400 0.123 0.000 2.211 15 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 15 K C 1.989 178.611 176.600 0.036 0.000 1.050 15 K CA 1.305 57.624 56.287 0.054 0.000 0.945 15 K CB -0.003 32.516 32.500 0.031 0.000 0.732 15 K HN 0.140 nan 8.250 nan 0.000 0.451 16 K N 1.274 121.697 120.400 0.037 0.000 2.211 16 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 16 K C 1.789 178.401 176.600 0.020 0.000 1.047 16 K CA 1.158 57.457 56.287 0.021 0.000 0.935 16 K CB 0.011 32.519 32.500 0.015 0.000 0.728 16 K HN 0.288 nan 8.250 nan 0.000 0.452 17 I N 0.358 120.949 120.570 0.035 0.000 2.731 17 I HA -0.152 4.018 4.170 -0.000 0.000 0.260 17 I C 1.935 178.058 176.117 0.010 0.000 1.138 17 I CA 0.219 61.536 61.300 0.028 0.000 1.461 17 I CB 0.053 38.079 38.000 0.042 0.000 1.128 17 I HN 0.105 nan 8.210 nan 0.000 0.438 18 L N 0.998 122.229 121.223 0.013 0.000 2.127 18 L HA -0.263 4.077 4.340 -0.000 0.000 0.211 18 L C 2.627 179.470 176.870 -0.047 0.000 1.089 18 L CA 1.334 56.165 54.840 -0.016 0.000 0.757 18 L CB -0.606 41.443 42.059 -0.017 0.000 0.899 18 L HN 0.256 nan 8.230 nan 0.000 0.434 19 K N 0.364 120.743 120.400 -0.034 0.000 2.026 19 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 19 K C 2.105 178.659 176.600 -0.078 0.000 1.048 19 K CA 1.223 57.481 56.287 -0.048 0.000 0.929 19 K CB -0.026 32.458 32.500 -0.025 0.000 0.713 19 K HN 0.196 nan 8.250 nan 0.000 0.439 20 L N 0.798 121.987 121.223 -0.058 0.000 2.187 20 L HA -0.127 4.213 4.340 -0.000 0.000 0.213 20 L C 2.045 178.806 176.870 -0.181 0.000 1.100 20 L CA 1.682 56.482 54.840 -0.066 0.000 0.765 20 L CB -1.084 40.973 42.059 -0.004 0.000 0.904 20 L HN 0.221 nan 8.230 nan 0.000 0.437 21 A N -1.376 121.305 122.820 -0.231 0.000 2.415 21 A HA 0.048 4.368 4.320 -0.000 0.000 0.248 21 A C 0.815 177.996 177.584 -0.671 0.000 1.299 21 A CA -0.279 51.424 52.037 -0.557 0.000 0.899 21 A CB -0.158 18.796 19.000 -0.078 0.000 0.997 21 A HN 0.030 nan 8.150 nan 0.000 0.506 22 K N -0.061 120.098 120.400 -0.402 0.000 2.524 22 K HA 0.202 4.522 4.320 -0.000 0.000 0.279 22 K C 1.270 177.689 176.600 -0.301 0.000 0.993 22 K CA 1.162 57.292 56.287 -0.262 0.000 1.030 22 K CB 0.258 32.664 32.500 -0.157 0.000 0.891 22 K HN 0.827 nan 8.250 nan 0.000 0.488 23 G N 2.323 111.040 108.800 -0.139 0.000 2.199 23 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 23 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 23 G C 0.139 175.129 174.900 0.149 0.000 0.982 23 G CA -0.040 45.047 45.100 -0.022 0.000 0.632 23 G HN 0.617 nan 8.290 nan 0.000 0.529 24 Y N -0.541 119.797 120.300 0.062 0.000 2.379 24 Y HA 0.328 4.878 4.550 -0.000 0.000 0.337 24 Y C 1.124 177.113 175.900 0.149 0.000 1.238 24 Y CA -0.986 57.178 58.100 0.107 0.000 1.405 24 Y CB 0.539 39.048 38.460 0.082 0.000 1.310 24 Y HN 0.270 nan 8.280 nan 0.000 0.569 25 W N 3.175 124.574 121.300 0.164 0.000 2.216 25 W HA 0.316 4.976 4.660 -0.000 0.000 0.326 25 W C 0.466 177.022 176.519 0.062 0.000 1.319 25 W CA 0.648 58.042 57.345 0.082 0.000 1.213 25 W CB 0.242 29.730 29.460 0.046 0.000 1.171 25 W HN 0.877 nan 8.180 nan 0.000 0.557 26 G N 4.536 113.198 108.800 -0.229 0.000 2.614 26 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.303 26 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.303 26 G C 0.856 175.779 174.900 0.039 0.000 1.270 26 G CA 0.767 45.811 45.100 -0.095 0.000 0.988 26 G HN 0.696 nan 8.290 nan 0.000 0.551 27 L N 0.746 122.017 121.223 0.080 0.000 2.349 27 L HA -0.041 4.299 4.340 -0.000 0.000 0.220 27 L C 3.078 179.993 176.870 0.075 0.000 1.130 27 L CA 1.474 56.346 54.840 0.054 0.000 0.791 27 L CB -0.327 41.760 42.059 0.046 0.000 0.918 27 L HN 0.481 nan 8.230 nan 0.000 0.444 28 R N -0.560 120.019 120.500 0.132 0.000 2.241 28 R HA -0.108 4.232 4.340 -0.000 0.000 0.224 28 R C 2.054 178.484 176.300 0.217 0.000 1.101 28 R CA 1.412 57.606 56.100 0.158 0.000 0.995 28 R CB -0.138 30.264 30.300 0.170 0.000 0.870 28 R HN 0.426 nan 8.270 nan 0.000 0.463 29 S N -1.136 114.655 115.700 0.151 0.000 2.559 29 S HA 0.211 4.681 4.470 -0.000 0.000 0.226 29 S C 1.159 175.766 174.600 0.012 0.000 1.000 29 S CA -0.482 57.766 58.200 0.080 0.000 0.948 29 S CB 0.576 63.807 63.200 0.052 0.000 0.870 29 S HN -0.005 nan 8.310 nan 0.000 0.497 30 K N 1.394 121.800 120.400 0.010 0.000 2.380 30 K HA 0.308 4.628 4.320 -0.000 0.000 0.200 30 K C 0.646 177.226 176.600 -0.035 0.000 1.201 30 K CA 0.309 56.583 56.287 -0.021 0.000 0.916 30 K CB -0.421 32.062 32.500 -0.027 0.000 1.187 30 K HN 0.319 nan 8.250 nan 0.000 0.498 31 S N 1.266 116.952 115.700 -0.023 0.000 2.430 31 S HA 0.272 4.742 4.470 -0.000 0.000 0.282 31 S C 1.166 175.725 174.600 -0.068 0.000 1.186 31 S CA -0.290 57.882 58.200 -0.047 0.000 1.060 31 S CB -0.761 62.424 63.200 -0.025 0.000 0.966 31 S HN 0.255 nan 8.310 nan 0.000 0.501 32 F N 5.284 125.149 119.950 -0.143 0.000 2.549 32 F HA -0.025 4.502 4.527 -0.000 0.000 0.295 32 F C 1.844 177.603 175.800 -0.068 0.000 1.124 32 F CA 1.211 59.095 58.000 -0.193 0.000 1.482 32 F CB -1.081 37.511 39.000 -0.680 0.000 1.108 32 F HN 0.849 nan 8.300 nan 0.000 0.602 33 R N -1.010 119.456 120.500 -0.056 0.000 2.502 33 R HA 0.081 4.421 4.340 -0.000 0.000 0.174 33 R C 2.097 178.360 176.300 -0.062 0.000 1.201 33 R CA 0.132 56.209 56.100 -0.038 0.000 1.151 33 R CB -0.534 29.752 30.300 -0.024 0.000 1.202 33 R HN 0.269 nan 8.270 nan 0.000 0.509 34 K N 1.784 122.161 120.400 -0.037 0.000 2.127 34 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 34 K C 2.058 178.644 176.600 -0.024 0.000 1.047 34 K CA 1.692 57.964 56.287 -0.025 0.000 0.927 34 K CB -0.369 32.136 32.500 0.008 0.000 0.716 34 K HN 0.204 nan 8.250 nan 0.000 0.450 35 A N 1.795 124.614 122.820 -0.002 0.000 1.845 35 A HA -0.221 4.099 4.320 -0.000 0.000 0.215 35 A C 2.317 179.874 177.584 -0.046 0.000 1.195 35 A CA 1.884 53.949 52.037 0.047 0.000 0.616 35 A CB -0.627 18.398 19.000 0.041 0.000 0.832 35 A HN 0.373 nan 8.150 nan 0.000 0.443 36 R N -0.037 120.379 120.500 -0.140 0.000 2.112 36 R HA -0.233 4.107 4.340 -0.000 0.000 0.242 36 R C 2.017 177.911 176.300 -0.676 0.000 1.137 36 R CA 2.180 58.058 56.100 -0.370 0.000 0.944 36 R CB -0.489 29.594 30.300 -0.362 0.000 0.857 36 R HN 0.669 nan 8.270 nan 0.000 0.435 37 E N -0.651 119.266 120.200 -0.471 0.000 2.085 37 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 37 E C 1.946 178.424 176.600 -0.204 0.000 0.994 37 E CA 2.016 58.202 56.400 -0.356 0.000 0.801 37 E CB -0.043 29.575 29.700 -0.137 0.000 0.743 37 E HN 0.491 nan 8.360 nan 0.000 0.453 38 T N 1.450 115.912 114.554 -0.154 0.000 2.708 38 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 38 T C 1.952 176.587 174.700 -0.108 0.000 1.037 38 T CA 0.774 62.786 62.100 -0.146 0.000 1.146 38 T CB -0.227 68.515 68.868 -0.211 0.000 0.865 38 T HN 0.103 nan 8.240 nan 0.000 0.435 39 L N -0.037 121.165 121.223 -0.035 0.000 2.127 39 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 39 L C 2.344 179.287 176.870 0.122 0.000 1.089 39 L CA 1.413 56.295 54.840 0.069 0.000 0.757 39 L CB -0.705 41.401 42.059 0.078 0.000 0.899 39 L HN 0.320 nan 8.230 nan 0.000 0.434 40 F N -0.079 119.843 119.950 -0.047 0.000 2.095 40 F HA -0.318 4.209 4.527 -0.000 0.000 0.298 40 F C 2.683 178.385 175.800 -0.164 0.000 1.104 40 F CA 0.586 58.536 58.000 -0.084 0.000 1.232 40 F CB -0.257 38.696 39.000 -0.079 0.000 0.987 40 F HN 0.132 nan 8.300 nan 0.000 0.475 41 A N 0.177 122.981 122.820 -0.027 0.000 1.873 41 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 41 A C 2.329 179.641 177.584 -0.453 0.000 1.186 41 A CA 1.537 53.347 52.037 -0.377 0.000 0.616 41 A CB -1.240 17.504 19.000 -0.427 0.000 0.823 41 A HN 0.333 nan 8.150 nan 0.000 0.442 42 A N -0.381 122.338 122.820 -0.169 0.000 1.892 42 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 42 A C 2.438 180.053 177.584 0.051 0.000 1.188 42 A CA 2.228 54.274 52.037 0.016 0.000 0.631 42 A CB -1.522 17.546 19.000 0.114 0.000 0.822 42 A HN 0.825 nan 8.150 nan 0.000 0.447 43 G N -0.676 108.151 108.800 0.045 0.000 2.422 43 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 43 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 43 G C 1.461 176.382 174.900 0.036 0.000 1.146 43 G CA 1.056 46.194 45.100 0.063 0.000 0.769 43 G HN 0.527 nan 8.290 nan 0.000 0.547 44 N N -0.504 118.167 118.700 -0.049 0.000 2.300 44 N HA 0.016 4.756 4.740 -0.000 0.000 0.179 44 N C 1.817 177.345 175.510 0.030 0.000 1.016 44 N CA 0.396 53.422 53.050 -0.040 0.000 0.876 44 N CB -0.209 38.199 38.487 -0.132 0.000 0.979 44 N HN 0.547 nan 8.380 nan 0.000 0.432 45 Y N 1.196 121.431 120.300 -0.108 0.000 2.163 45 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 45 Y C 2.518 178.217 175.900 -0.335 0.000 1.136 45 Y CA 0.644 58.520 58.100 -0.374 0.000 1.147 45 Y CB -0.052 38.249 38.460 -0.266 0.000 0.987 45 Y HN 0.049 nan 8.280 nan 0.000 0.509 46 A N 0.192 123.088 122.820 0.126 0.000 1.873 46 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 46 A C 1.968 179.644 177.584 0.154 0.000 1.193 46 A CA 1.996 54.126 52.037 0.155 0.000 0.629 46 A CB -1.571 17.525 19.000 0.160 0.000 0.826 46 A HN 0.625 nan 8.150 nan 0.000 0.447 47 Y N 0.650 120.967 120.300 0.027 0.000 2.081 47 Y HA -0.225 4.325 4.550 -0.000 0.000 0.280 47 Y C 2.693 178.611 175.900 0.029 0.000 1.163 47 Y CA 1.836 59.951 58.100 0.025 0.000 1.135 47 Y CB -0.695 37.768 38.460 0.006 0.000 0.970 47 Y HN 0.316 nan 8.280 nan 0.000 0.498 48 A N -0.639 122.211 122.820 0.050 0.000 1.898 48 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 48 A C 1.870 179.469 177.584 0.025 0.000 1.181 48 A CA 1.812 53.822 52.037 -0.045 0.000 0.620 48 A CB -1.056 17.957 19.000 0.022 0.000 0.819 48 A HN 0.664 nan 8.150 nan 0.000 0.442 49 H N -0.114 118.963 119.070 0.011 0.000 2.521 49 H HA 0.033 4.589 4.556 -0.000 0.000 0.286 49 H C 2.155 177.464 175.328 -0.032 0.000 1.034 49 H CA 1.056 57.094 56.048 -0.017 0.000 1.278 49 H CB -0.131 29.634 29.762 0.006 0.000 1.386 49 H HN 0.527 nan 8.280 nan 0.000 0.567 50 R N 0.630 121.169 120.500 0.065 0.000 2.052 50 R HA 0.001 4.341 4.340 -0.000 0.000 0.226 50 R C 2.056 178.340 176.300 -0.026 0.000 1.145 50 R CA 0.536 56.649 56.100 0.021 0.000 0.952 50 R CB 0.001 30.298 30.300 -0.004 0.000 0.847 50 R HN 0.215 nan 8.270 nan 0.000 0.431 51 K N 0.646 120.978 120.400 -0.113 0.000 2.218 51 K HA -0.203 4.117 4.320 -0.000 0.000 0.205 51 K C 2.131 178.698 176.600 -0.055 0.000 1.046 51 K CA 1.194 57.412 56.287 -0.115 0.000 0.933 51 K CB -0.129 32.245 32.500 -0.210 0.000 0.728 51 K HN 0.067 nan 8.250 nan 0.000 0.454 52 R N 1.220 121.703 120.500 -0.028 0.000 2.062 52 R HA -0.044 4.296 4.340 -0.000 0.000 0.226 52 R C 2.349 178.613 176.300 -0.061 0.000 1.125 52 R CA 1.000 57.080 56.100 -0.033 0.000 0.966 52 R CB -0.101 30.200 30.300 0.002 0.000 0.861 52 R HN 0.024 nan 8.270 nan 0.000 0.433 53 R N 0.967 121.449 120.500 -0.030 0.000 2.140 53 R HA -0.212 4.128 4.340 -0.000 0.000 0.250 53 R C 1.558 177.893 176.300 0.058 0.000 1.150 53 R CA 2.261 58.361 56.100 -0.001 0.000 0.966 53 R CB -0.107 30.253 30.300 0.101 0.000 0.869 53 R HN 0.143 nan 8.270 nan 0.000 0.445 54 K N -0.401 120.030 120.400 0.052 0.000 2.442 54 K HA -0.138 4.182 4.320 -0.000 0.000 0.199 54 K C 1.819 178.410 176.600 -0.015 0.000 1.044 54 K CA 1.340 57.660 56.287 0.055 0.000 0.941 54 K CB 0.047 32.569 32.500 0.037 0.000 0.759 54 K HN 0.332 nan 8.250 nan 0.000 0.472 55 R N -0.240 120.215 120.500 -0.075 0.000 2.307 55 R HA 0.062 4.402 4.340 -0.000 0.000 0.200 55 R C 0.907 177.070 176.300 -0.229 0.000 0.893 55 R CA 0.158 56.185 56.100 -0.121 0.000 1.042 55 R CB 0.350 30.595 30.300 -0.092 0.000 1.059 55 R HN 0.134 nan 8.270 nan 0.000 0.530 56 D N 0.376 120.585 120.400 -0.318 0.000 2.312 56 D HA -0.071 4.569 4.640 -0.000 0.000 0.211 56 D C 1.096 176.941 176.300 -0.758 0.000 0.964 56 D CA 1.186 54.876 54.000 -0.516 0.000 0.877 56 D CB 0.155 40.587 40.800 -0.615 0.000 0.924 56 D HN 0.194 nan 8.370 nan 0.000 0.515 57 F N 0.559 120.172 119.950 -0.561 0.000 2.500 57 F HA 0.191 4.718 4.527 -0.000 0.000 0.285 57 F C 2.412 177.464 175.800 -1.247 0.000 1.088 57 F CA -0.201 57.128 58.000 -1.118 0.000 1.432 57 F CB 0.058 38.224 39.000 -1.389 0.000 1.131 57 F HN -0.307 nan 8.300 nan 0.000 0.582 58 R N 0.255 120.443 120.500 -0.519 0.000 2.154 58 R HA -0.184 4.156 4.340 -0.000 0.000 0.248 58 R C 2.225 178.463 176.300 -0.103 0.000 1.155 58 R CA 1.309 57.335 56.100 -0.123 0.000 0.979 58 R CB -0.306 29.979 30.300 -0.025 0.000 0.869 58 R HN 0.233 nan 8.270 nan 0.000 0.452 59 R N 0.601 120.961 120.500 -0.234 0.000 2.054 59 R HA -0.015 4.325 4.340 -0.000 0.000 0.223 59 R C 2.370 178.567 176.300 -0.172 0.000 1.176 59 R CA 0.714 56.700 56.100 -0.190 0.000 0.934 59 R CB -0.844 29.323 30.300 -0.221 0.000 0.828 59 R HN 0.210 nan 8.270 nan 0.000 0.441 60 L N 0.499 121.556 121.223 -0.277 0.000 2.058 60 L HA -0.323 4.017 4.340 -0.000 0.000 0.226 60 L C 2.301 179.195 176.870 0.041 0.000 1.089 60 L CA 2.090 56.828 54.840 -0.169 0.000 0.799 60 L CB -0.583 41.335 42.059 -0.234 0.000 0.900 60 L HN 0.360 nan 8.230 nan 0.000 0.442 61 W N 0.147 121.491 121.300 0.073 0.000 2.289 61 W HA -0.270 4.390 4.660 0.000 0.000 0.328 61 W C 2.604 179.156 176.519 0.056 0.000 1.241 61 W CA 1.107 58.497 57.345 0.075 0.000 1.221 61 W CB -1.525 27.995 29.460 0.099 0.000 1.175 61 W HN 0.194 nan 8.180 nan 0.000 0.457 62 I N 0.193 120.939 120.570 0.293 0.000 2.121 62 I HA -0.421 3.749 4.170 -0.000 0.000 0.243 62 I C 2.226 178.354 176.117 0.019 0.000 1.047 62 I CA 2.362 63.712 61.300 0.082 0.000 1.308 62 I CB -1.242 36.641 38.000 -0.196 0.000 1.015 62 I HN -0.203 nan 8.210 nan 0.000 0.410 63 V N 1.255 121.161 119.914 -0.013 0.000 2.324 63 V HA -0.314 3.806 4.120 -0.000 0.000 0.250 63 V C 2.466 178.586 176.094 0.043 0.000 1.060 63 V CA 2.620 64.912 62.300 -0.013 0.000 1.042 63 V CB -1.064 30.739 31.823 -0.033 0.000 0.650 63 V HN 0.545 nan 8.190 nan 0.000 0.450 64 R N -0.112 120.435 120.500 0.079 0.000 2.140 64 R HA 0.139 4.479 4.340 -0.000 0.000 0.213 64 R C 2.232 178.575 176.300 0.071 0.000 1.059 64 R CA 0.937 57.074 56.100 0.061 0.000 1.000 64 R CB -0.540 29.792 30.300 0.055 0.000 0.910 64 R HN 0.351 nan 8.270 nan 0.000 0.455 65 I N 2.543 123.208 120.570 0.159 0.000 2.118 65 I HA -0.359 3.811 4.170 -0.000 0.000 0.241 65 I C 2.502 178.815 176.117 0.327 0.000 1.070 65 I CA 2.001 63.445 61.300 0.241 0.000 1.327 65 I CB -0.563 37.695 38.000 0.431 0.000 1.034 65 I HN 0.393 nan 8.210 nan 0.000 0.405 66 N N 0.489 119.408 118.700 0.364 0.000 2.036 66 N HA -0.262 4.478 4.740 -0.000 0.000 0.195 66 N C 1.934 177.556 175.510 0.187 0.000 1.037 66 N CA 1.526 54.778 53.050 0.336 0.000 0.855 66 N CB -0.078 38.545 38.487 0.226 0.000 1.033 66 N HN 0.366 nan 8.380 nan 0.000 0.423 67 A N 0.945 123.827 122.820 0.104 0.000 1.859 67 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 67 A C 2.432 180.031 177.584 0.023 0.000 1.242 67 A CA 2.697 54.762 52.037 0.046 0.000 0.661 67 A CB -1.706 17.302 19.000 0.014 0.000 0.842 67 A HN 0.582 nan 8.150 nan 0.000 0.455 68 A N -1.385 121.415 122.820 -0.033 0.000 1.865 68 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 68 A C 2.512 180.095 177.584 -0.002 0.000 1.191 68 A CA 2.167 54.140 52.037 -0.107 0.000 0.623 68 A CB -1.610 17.181 19.000 -0.348 0.000 0.826 68 A HN 1.263 nan 8.150 nan 0.000 0.444 69 C N -0.479 118.942 119.300 0.202 0.000 2.403 69 C HA -0.138 4.322 4.460 -0.000 0.000 0.279 69 C C 2.762 177.793 174.990 0.068 0.000 1.269 69 C CA 1.678 60.845 59.018 0.249 0.000 1.774 69 C CB -1.481 26.537 27.740 0.464 0.000 1.993 69 C HN 0.658 nan 8.230 nan 0.000 0.496 70 R N -0.127 120.427 120.500 0.090 0.000 2.073 70 R HA -0.093 4.247 4.340 -0.000 0.000 0.229 70 R C 2.545 178.875 176.300 0.051 0.000 1.120 70 R CA 1.465 57.609 56.100 0.074 0.000 0.967 70 R CB -0.468 29.879 30.300 0.079 0.000 0.862 70 R HN 0.663 nan 8.270 nan 0.000 0.436 71 Q N -0.644 119.169 119.800 0.023 0.000 2.268 71 Q HA -0.223 4.117 4.340 -0.000 0.000 0.210 71 Q C 0.688 176.781 176.000 0.155 0.000 0.988 71 Q CA 1.653 57.484 55.803 0.047 0.000 0.883 71 Q CB -0.091 28.646 28.738 -0.001 0.000 0.911 71 Q HN 0.659 nan 8.270 nan 0.000 0.430 72 H N -2.093 116.984 119.070 0.013 0.000 2.567 72 H HA 0.163 4.719 4.556 -0.000 0.000 0.294 72 H C 1.059 176.364 175.328 -0.039 0.000 1.050 72 H CA -0.142 55.889 56.048 -0.029 0.000 1.168 72 H CB 0.546 30.257 29.762 -0.085 0.000 1.422 72 H HN 0.471 nan 8.280 nan 0.000 0.562 73 G N 1.001 109.859 108.800 0.098 0.000 2.258 73 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.233 73 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.233 73 G C 0.040 174.966 174.900 0.042 0.000 1.006 73 G CA 0.291 45.422 45.100 0.052 0.000 0.620 73 G HN 0.249 nan 8.290 nan 0.000 0.511 74 L N 0.063 121.309 121.223 0.038 0.000 2.301 74 L HA 0.931 5.271 4.340 -0.000 0.000 0.264 74 L C -0.319 176.598 176.870 0.080 0.000 1.016 74 L CA -1.957 52.911 54.840 0.046 0.000 0.821 74 L CB 0.146 42.221 42.059 0.028 0.000 1.346 74 L HN 0.405 nan 8.230 nan 0.000 0.429 75 N N -0.567 118.200 118.700 0.112 0.000 2.476 75 N HA 0.193 4.933 4.740 -0.000 0.000 0.275 75 N C 0.835 176.493 175.510 0.248 0.000 1.190 75 N CA -0.355 52.796 53.050 0.168 0.000 0.977 75 N CB 0.291 38.866 38.487 0.147 0.000 1.200 75 N HN 0.725 nan 8.380 nan 0.000 0.515 76 Y N 0.983 121.389 120.300 0.177 0.000 2.053 76 Y HA -0.293 4.257 4.550 0.000 0.000 0.277 76 Y C 2.106 178.108 175.900 0.170 0.000 1.159 76 Y CA 2.573 60.801 58.100 0.213 0.000 1.125 76 Y CB -0.557 37.995 38.460 0.154 0.000 0.969 76 Y HN 0.595 nan 8.280 nan 0.000 0.492 77 S N -0.455 115.458 115.700 0.356 0.000 2.399 77 S HA -0.310 4.160 4.470 -0.000 0.000 0.235 77 S C 1.838 176.503 174.600 0.108 0.000 1.063 77 S CA 2.035 60.365 58.200 0.218 0.000 1.070 77 S CB -0.831 62.468 63.200 0.164 0.000 0.904 77 S HN 0.628 nan 8.310 nan 0.000 0.456 78 T N 1.374 116.006 114.554 0.130 0.000 2.781 78 T HA 0.103 4.453 4.350 -0.000 0.000 0.252 78 T C 1.337 176.138 174.700 0.169 0.000 1.039 78 T CA 0.746 62.936 62.100 0.149 0.000 1.147 78 T CB -0.605 68.342 68.868 0.132 0.000 0.865 78 T HN 0.451 nan 8.240 nan 0.000 0.423 79 F N 1.956 121.875 119.950 -0.052 0.000 2.048 79 F HA -0.288 4.239 4.527 -0.000 0.000 0.296 79 F C 2.057 177.766 175.800 -0.152 0.000 1.109 79 F CA 1.189 59.124 58.000 -0.109 0.000 1.214 79 F CB -0.149 38.778 39.000 -0.121 0.000 0.963 79 F HN 0.031 nan 8.300 nan 0.000 0.491 80 I N 0.334 120.699 120.570 -0.341 0.000 2.248 80 I HA -0.327 3.843 4.170 -0.000 0.000 0.248 80 I C 2.303 178.342 176.117 -0.130 0.000 1.107 80 I CA 1.832 62.865 61.300 -0.445 0.000 1.373 80 I CB -1.857 35.812 38.000 -0.551 0.000 1.055 80 I HN 0.372 nan 8.210 nan 0.000 0.418 81 H N 1.041 120.043 119.070 -0.114 0.000 2.321 81 H HA -0.077 4.479 4.556 -0.000 0.000 0.300 81 H C 2.198 177.504 175.328 -0.036 0.000 1.087 81 H CA 1.723 57.740 56.048 -0.051 0.000 1.319 81 H CB -0.656 29.099 29.762 -0.012 0.000 1.379 81 H HN 0.249 nan 8.280 nan 0.000 0.501 82 G N 1.046 109.807 108.800 -0.066 0.000 2.628 82 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 82 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 82 G C 1.563 176.392 174.900 -0.117 0.000 1.240 82 G CA 1.379 46.413 45.100 -0.111 0.000 0.792 82 G HN 0.382 nan 8.290 nan 0.000 0.593 83 L N 0.789 121.962 121.223 -0.082 0.000 2.064 83 L HA -0.160 4.180 4.340 -0.000 0.000 0.216 83 L C 2.649 179.459 176.870 -0.100 0.000 1.077 83 L CA 2.110 56.886 54.840 -0.106 0.000 0.766 83 L CB -1.007 40.925 42.059 -0.211 0.000 0.890 83 L HN 0.188 nan 8.230 nan 0.000 0.435 84 K N -0.080 120.261 120.400 -0.099 0.000 2.057 84 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 84 K C 2.051 178.607 176.600 -0.074 0.000 1.049 84 K CA 1.520 57.773 56.287 -0.057 0.000 0.931 84 K CB -0.052 32.459 32.500 0.018 0.000 0.714 84 K HN 0.284 nan 8.250 nan 0.000 0.440 85 K N -0.783 119.530 120.400 -0.146 0.000 2.137 85 K HA 0.088 4.408 4.320 -0.000 0.000 0.202 85 K C 2.003 178.546 176.600 -0.095 0.000 1.052 85 K CA 0.857 57.062 56.287 -0.137 0.000 0.961 85 K CB -0.058 32.301 32.500 -0.234 0.000 0.741 85 K HN 0.136 nan 8.250 nan 0.000 0.452 86 A N 0.986 123.748 122.820 -0.096 0.000 2.131 86 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 86 A C 1.688 179.243 177.584 -0.048 0.000 1.158 86 A CA 1.575 53.574 52.037 -0.063 0.000 0.665 86 A CB -0.845 18.125 19.000 -0.050 0.000 0.795 86 A HN 0.503 nan 8.150 nan 0.000 0.460 87 G N -0.473 108.296 108.800 -0.051 0.000 2.184 87 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.264 87 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.264 87 G C 0.541 175.420 174.900 -0.036 0.000 0.975 87 G CA 0.356 45.433 45.100 -0.038 0.000 0.642 87 G HN 1.502 nan 8.290 nan 0.000 0.536 88 I N -0.895 119.650 120.570 -0.041 0.000 2.426 88 I HA 0.417 4.587 4.170 -0.000 0.000 0.282 88 I C 0.849 176.937 176.117 -0.048 0.000 1.064 88 I CA 0.233 61.509 61.300 -0.039 0.000 2.047 88 I CB -0.025 37.955 38.000 -0.033 0.000 1.497 88 I HN 0.211 nan 8.210 nan 0.000 0.899 89 E N 2.834 123.011 120.200 -0.039 0.000 2.902 89 E HA -0.000 4.350 4.350 -0.000 0.000 0.231 89 E C 0.005 176.583 176.600 -0.037 0.000 1.422 89 E CA -0.057 56.321 56.400 -0.037 0.000 1.418 89 E CB 0.170 29.855 29.700 -0.025 0.000 1.323 89 E HN 0.780 nan 8.360 nan 0.000 0.428 90 V N -0.278 119.608 119.914 -0.046 0.000 5.190 90 V HA -0.014 4.106 4.120 -0.000 0.000 0.160 90 V C 1.402 177.460 176.094 -0.060 0.000 0.952 90 V CA 0.154 62.427 62.300 -0.045 0.000 1.434 90 V CB -0.317 31.485 31.823 -0.034 0.000 2.359 90 V HN 0.392 nan 8.190 nan 0.000 0.356 91 D N 0.891 121.257 120.400 -0.057 0.000 4.318 91 D HA -0.363 4.277 4.640 -0.000 0.000 0.353 91 D C 1.005 177.249 176.300 -0.093 0.000 0.570 91 D CA 2.696 56.658 54.000 -0.063 0.000 1.451 91 D CB -0.438 40.300 40.800 -0.103 0.000 0.777 91 D HN 0.724 nan 8.370 nan 0.000 0.370 92 R N 0.171 120.616 120.500 -0.092 0.000 2.496 92 R HA -0.247 4.093 4.340 -0.000 0.000 0.326 92 R C 0.870 177.064 176.300 -0.177 0.000 1.032 92 R CA 1.244 57.284 56.100 -0.100 0.000 0.827 92 R CB -0.842 29.389 30.300 -0.115 0.000 2.368 92 R HN 0.412 nan 8.270 nan 0.000 0.490 93 K N 1.817 122.172 120.400 -0.076 0.000 2.285 93 K HA -0.374 3.946 4.320 -0.000 0.000 0.214 93 K C 1.523 177.786 176.600 -0.562 0.000 1.015 93 K CA 2.609 58.867 56.287 -0.047 0.000 0.930 93 K CB -0.530 32.164 32.500 0.322 0.000 0.887 93 K HN 0.700 nan 8.250 nan 0.000 0.486 94 N N 0.521 118.466 118.700 -1.258 0.000 2.060 94 N HA -0.173 4.567 4.740 -0.000 0.000 0.195 94 N C 1.227 176.168 175.510 -0.948 0.000 1.028 94 N CA 1.687 53.464 53.050 -2.122 0.000 0.861 94 N CB -0.185 37.390 38.487 -1.519 0.000 1.029 94 N HN 0.311 nan 8.380 nan 0.000 0.428 95 L N -0.335 120.575 121.223 -0.521 0.000 2.591 95 L HA 0.257 4.597 4.340 -0.000 0.000 0.228 95 L C 1.246 178.027 176.870 -0.150 0.000 1.133 95 L CA 0.194 54.871 54.840 -0.272 0.000 0.880 95 L CB -0.100 41.851 42.059 -0.180 0.000 1.033 95 L HN 0.150 nan 8.230 nan 0.000 0.450 96 A N -0.149 122.587 122.820 -0.140 0.000 2.412 96 A HA -0.037 4.283 4.320 -0.000 0.000 0.253 96 A C 1.486 179.034 177.584 -0.059 0.000 1.334 96 A CA 0.218 52.271 52.037 0.026 0.000 0.929 96 A CB -0.530 18.554 19.000 0.141 0.000 0.983 96 A HN 0.464 nan 8.150 nan 0.000 0.508 97 D N -0.213 120.118 120.400 -0.114 0.000 2.363 97 D HA -0.096 4.544 4.640 -0.000 0.000 0.220 97 D C 1.300 177.540 176.300 -0.101 0.000 0.994 97 D CA 0.108 54.047 54.000 -0.102 0.000 0.890 97 D CB -0.305 40.444 40.800 -0.085 0.000 0.906 97 D HN 0.494 nan 8.370 nan 0.000 0.530 98 L N 0.401 121.590 121.223 -0.056 0.000 2.351 98 L HA -0.159 4.181 4.340 -0.000 0.000 0.220 98 L C 2.656 179.479 176.870 -0.078 0.000 1.127 98 L CA 0.941 55.787 54.840 0.010 0.000 0.786 98 L CB -0.379 41.773 42.059 0.155 0.000 0.914 98 L HN 0.093 nan 8.230 nan 0.000 0.443 99 A N -0.490 122.110 122.820 -0.365 0.000 1.930 99 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 99 A C 2.207 179.619 177.584 -0.286 0.000 1.175 99 A CA 1.670 53.293 52.037 -0.689 0.000 0.627 99 A CB -0.363 18.059 19.000 -0.963 0.000 0.815 99 A HN 0.217 nan 8.150 nan 0.000 0.443 100 V N -0.342 119.471 119.914 -0.169 0.000 2.326 100 V HA 0.031 4.151 4.120 -0.000 0.000 0.237 100 V C 1.207 177.275 176.094 -0.043 0.000 1.044 100 V CA 0.696 62.944 62.300 -0.085 0.000 1.035 100 V CB -0.600 31.191 31.823 -0.053 0.000 0.675 100 V HN 0.385 nan 8.190 nan 0.000 0.470 101 R N 1.185 121.667 120.500 -0.030 0.000 2.441 101 R HA 0.239 4.579 4.340 -0.000 0.000 0.284 101 R C -0.127 176.176 176.300 0.006 0.000 1.070 101 R CA -0.137 55.958 56.100 -0.008 0.000 1.047 101 R CB 0.456 30.752 30.300 -0.006 0.000 1.016 101 R HN 0.457 nan 8.270 nan 0.000 0.477 102 E N 0.830 121.043 120.200 0.022 0.000 2.271 102 E HA -0.140 4.210 4.350 -0.000 0.000 0.223 102 E C -1.885 174.762 176.600 0.079 0.000 1.223 102 E CA 0.303 56.730 56.400 0.045 0.000 0.704 102 E CB -1.262 28.465 29.700 0.045 0.000 1.194 102 E HN 0.600 nan 8.360 nan 0.000 0.375 103 P HA -0.179 nan 4.420 nan 0.000 0.220 103 P C 1.453 178.867 177.300 0.189 0.000 1.148 103 P CA 1.097 64.276 63.100 0.131 0.000 0.803 103 P CB 0.258 32.010 31.700 0.086 0.000 0.782 104 Q N -0.184 119.690 119.800 0.123 0.000 2.096 104 Q HA -0.093 4.247 4.340 -0.000 0.000 0.204 104 Q C 2.294 178.358 176.000 0.106 0.000 0.982 104 Q CA 1.408 57.272 55.803 0.102 0.000 0.850 104 Q CB -0.610 28.164 28.738 0.060 0.000 0.901 104 Q HN 0.163 nan 8.270 nan 0.000 0.422 105 V N 0.506 120.488 119.914 0.114 0.000 2.358 105 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 105 V C 1.927 178.108 176.094 0.146 0.000 1.047 105 V CA 1.644 64.007 62.300 0.105 0.000 1.035 105 V CB -0.663 31.220 31.823 0.100 0.000 0.658 105 V HN 0.277 nan 8.190 nan 0.000 0.452 106 F N 1.715 121.698 119.950 0.055 0.000 2.065 106 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 106 F C 2.380 178.225 175.800 0.074 0.000 1.112 106 F CA 1.522 59.562 58.000 0.065 0.000 1.212 106 F CB -0.865 38.157 39.000 0.036 0.000 0.975 106 F HN 0.087 nan 8.300 nan 0.000 0.476 107 A N -0.125 122.796 122.820 0.168 0.000 1.958 107 A HA -0.272 4.048 4.320 -0.000 0.000 0.221 107 A C 2.280 179.818 177.584 -0.077 0.000 1.178 107 A CA 2.091 54.204 52.037 0.127 0.000 0.642 107 A CB -0.940 18.140 19.000 0.134 0.000 0.816 107 A HN 0.541 nan 8.150 nan 0.000 0.453 108 E N -0.328 119.844 120.200 -0.048 0.000 2.017 108 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 108 E C 2.101 178.646 176.600 -0.093 0.000 0.997 108 E CA 1.271 57.636 56.400 -0.059 0.000 0.804 108 E CB -0.375 29.314 29.700 -0.018 0.000 0.757 108 E HN 0.662 nan 8.360 nan 0.000 0.448 109 L N 0.730 121.896 121.223 -0.094 0.000 2.089 109 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 109 L C 2.578 179.372 176.870 -0.128 0.000 1.079 109 L CA 0.900 55.705 54.840 -0.059 0.000 0.758 109 L CB -0.640 41.423 42.059 0.006 0.000 0.891 109 L HN 0.040 nan 8.230 nan 0.000 0.433 110 V N -0.565 119.103 119.914 -0.409 0.000 2.214 110 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 110 V C 2.519 178.467 176.094 -0.244 0.000 1.051 110 V CA 1.924 63.895 62.300 -0.548 0.000 1.003 110 V CB -0.602 30.961 31.823 -0.433 0.000 0.635 110 V HN 0.428 nan 8.190 nan 0.000 0.447 111 E N 0.272 120.368 120.200 -0.173 0.000 2.055 111 E HA -0.260 4.090 4.350 -0.000 0.000 0.209 111 E C 2.329 178.884 176.600 -0.076 0.000 1.036 111 E CA 1.449 57.781 56.400 -0.113 0.000 0.849 111 E CB -0.580 29.062 29.700 -0.096 0.000 0.767 111 E HN 0.405 nan 8.360 nan 0.000 0.461 112 R N 0.266 120.731 120.500 -0.058 0.000 2.185 112 R HA -0.130 4.210 4.340 -0.000 0.000 0.247 112 R C 2.067 178.355 176.300 -0.019 0.000 1.159 112 R CA 1.138 57.219 56.100 -0.032 0.000 0.988 112 R CB -0.720 29.568 30.300 -0.020 0.000 0.871 112 R HN 0.229 nan 8.270 nan 0.000 0.458 113 A N 1.924 124.744 122.820 -0.000 0.000 1.843 113 A HA -0.139 4.181 4.320 -0.000 0.000 0.213 113 A C 1.784 179.365 177.584 -0.004 0.000 1.202 113 A CA 1.247 53.310 52.037 0.042 0.000 0.607 113 A CB -0.256 18.860 19.000 0.195 0.000 0.847 113 A HN 0.364 nan 8.150 nan 0.000 0.445 114 K N 0.159 120.543 120.400 -0.027 0.000 2.589 114 K HA 0.315 4.635 4.320 -0.000 0.000 0.192 114 K C 1.395 177.976 176.600 -0.033 0.000 1.029 114 K CA 0.761 57.031 56.287 -0.027 0.000 1.031 114 K CB -0.148 32.329 32.500 -0.038 0.000 0.821 114 K HN 0.304 nan 8.250 nan 0.000 0.502 115 A N 1.583 124.380 122.820 -0.037 0.000 1.956 115 A HA 0.241 4.561 4.320 -0.000 0.000 0.212 115 A C 2.243 179.805 177.584 -0.037 0.000 1.188 115 A CA 0.685 52.700 52.037 -0.036 0.000 0.675 115 A CB -0.198 18.780 19.000 -0.037 0.000 0.845 115 A HN 0.365 nan 8.150 nan 0.000 0.455 116 A N -1.221 121.571 122.820 -0.047 0.000 2.235 116 A HA 0.177 4.497 4.320 -0.000 0.000 0.208 116 A C 0.634 178.179 177.584 -0.065 0.000 1.172 116 A CA 0.404 52.404 52.037 -0.061 0.000 0.786 116 A CB -0.000 18.948 19.000 -0.086 0.000 0.804 116 A HN 0.318 nan 8.150 nan 0.000 0.479 117 Q N 0.210 119.983 119.800 -0.045 0.000 2.771 117 Q HA 0.446 4.786 4.340 -0.000 0.000 0.247 117 Q C -0.144 175.849 176.000 -0.013 0.000 0.986 117 Q CA 0.082 55.870 55.803 -0.025 0.000 0.713 117 Q CB 1.091 29.822 28.738 -0.012 0.000 1.241 117 Q HN 0.398 nan 8.270 nan 0.000 0.488 118 G N 0.000 108.793 108.800 -0.011 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 45.095 45.100 -0.009 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925