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 3kir_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 0.720 5.060 4.340 -0.000 0.000 0.336 3 R C -0.403 175.897 176.300 0.000 0.000 0.996 3 R CA -0.273 55.827 56.100 0.000 0.000 0.847 3 R CB 0.672 30.973 30.300 0.001 0.000 1.127 3 R HN 0.549 nan 8.270 nan 0.000 0.465 4 A N 6.538 129.358 122.820 -0.000 0.000 2.923 4 A HA 0.188 4.508 4.320 -0.000 0.000 0.306 4 A C -0.110 177.474 177.584 -0.000 0.000 1.542 4 A CA -0.741 51.295 52.037 -0.000 0.000 1.225 4 A CB -0.234 18.766 19.000 -0.001 0.000 1.147 4 A HN 0.870 nan 8.150 nan 0.000 0.542 5 K N 0.794 121.194 120.400 0.001 0.000 2.230 5 K HA 0.234 4.554 4.320 -0.000 0.000 0.253 5 K C 0.698 177.298 176.600 0.001 0.000 1.008 5 K CA 0.133 56.421 56.287 0.002 0.000 0.910 5 K CB 0.096 32.597 32.500 0.002 0.000 0.994 5 K HN 0.229 nan 8.250 nan 0.000 0.495 6 T N 0.895 115.451 114.554 0.002 0.000 2.570 6 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 6 T C 1.203 175.904 174.700 0.002 0.000 1.071 6 T CA 1.833 63.934 62.100 0.002 0.000 1.172 6 T CB -1.009 67.862 68.868 0.005 0.000 0.864 6 T HN 1.007 nan 8.240 nan 0.000 0.421 7 G N 0.062 108.865 108.800 0.005 0.000 2.552 7 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.265 7 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.265 7 G C 0.961 175.865 174.900 0.006 0.000 1.234 7 G CA 0.235 45.338 45.100 0.005 0.000 0.944 7 G HN 0.738 nan 8.290 nan 0.000 0.568 8 V N 0.864 120.781 119.914 0.005 0.000 2.469 8 V HA -0.158 3.962 4.120 -0.000 0.000 0.251 8 V C 3.080 179.177 176.094 0.004 0.000 1.064 8 V CA 3.173 65.477 62.300 0.006 0.000 1.066 8 V CB -0.639 31.187 31.823 0.004 0.000 0.667 8 V HN 1.130 nan 8.190 nan 0.000 0.461 9 V N 0.358 120.271 119.914 -0.002 0.000 2.252 9 V HA -0.407 3.713 4.120 -0.000 0.000 0.255 9 V C 2.584 178.666 176.094 -0.020 0.000 1.071 9 V CA 2.995 65.288 62.300 -0.011 0.000 1.050 9 V CB -1.090 30.724 31.823 -0.014 0.000 0.654 9 V HN 0.586 nan 8.190 nan 0.000 0.448 10 R N -0.212 120.279 120.500 -0.016 0.000 2.055 10 R HA -0.136 4.204 4.340 -0.000 0.000 0.228 10 R C 2.652 178.957 176.300 0.008 0.000 1.143 10 R CA 1.638 57.717 56.100 -0.035 0.000 0.945 10 R CB -0.374 29.922 30.300 -0.007 0.000 0.841 10 R HN 0.480 nan 8.270 nan 0.000 0.429 11 R N 0.428 120.964 120.500 0.058 0.000 2.153 11 R HA -0.215 4.125 4.340 -0.000 0.000 0.252 11 R C 2.104 178.447 176.300 0.071 0.000 1.158 11 R CA 1.761 57.914 56.100 0.089 0.000 0.975 11 R CB -0.165 30.166 30.300 0.052 0.000 0.871 11 R HN 0.166 nan 8.270 nan 0.000 0.450 12 R N 0.734 121.252 120.500 0.029 0.000 2.082 12 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 12 R C 2.134 178.441 176.300 0.011 0.000 1.136 12 R CA 1.613 57.722 56.100 0.016 0.000 0.935 12 R CB -0.519 29.782 30.300 0.002 0.000 0.842 12 R HN 0.296 nan 8.270 nan 0.000 0.430 13 K N 0.124 120.507 120.400 -0.028 0.000 2.211 13 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 13 K C 2.044 178.626 176.600 -0.030 0.000 1.047 13 K CA 1.380 57.632 56.287 -0.058 0.000 0.935 13 K CB -0.571 31.852 32.500 -0.129 0.000 0.728 13 K HN 0.536 nan 8.250 nan 0.000 0.452 14 H N 1.450 120.517 119.070 -0.005 0.000 2.307 14 H HA -0.028 4.528 4.556 -0.000 0.000 0.303 14 H C 2.265 177.586 175.328 -0.012 0.000 1.073 14 H CA 1.562 57.604 56.048 -0.010 0.000 1.338 14 H CB 0.241 29.997 29.762 -0.009 0.000 1.389 14 H HN 0.264 nan 8.280 nan 0.000 0.503 15 K N 1.163 121.638 120.400 0.125 0.000 2.211 15 K HA -0.147 4.173 4.320 -0.000 0.000 0.203 15 K C 2.010 178.632 176.600 0.037 0.000 1.050 15 K CA 1.359 57.679 56.287 0.056 0.000 0.945 15 K CB -0.028 32.491 32.500 0.033 0.000 0.732 15 K HN 0.140 nan 8.250 nan 0.000 0.451 16 K N 1.261 121.683 120.400 0.037 0.000 2.211 16 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 16 K C 1.821 178.434 176.600 0.021 0.000 1.047 16 K CA 1.232 57.532 56.287 0.021 0.000 0.935 16 K CB -0.006 32.503 32.500 0.015 0.000 0.728 16 K HN 0.292 nan 8.250 nan 0.000 0.452 17 I N 0.380 120.972 120.570 0.037 0.000 2.731 17 I HA -0.162 4.008 4.170 -0.000 0.000 0.260 17 I C 1.966 178.091 176.117 0.013 0.000 1.138 17 I CA 0.264 61.582 61.300 0.031 0.000 1.461 17 I CB 0.020 38.048 38.000 0.046 0.000 1.128 17 I HN 0.112 nan 8.210 nan 0.000 0.438 18 L N 0.995 122.228 121.223 0.016 0.000 2.129 18 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 18 L C 2.632 179.476 176.870 -0.043 0.000 1.087 18 L CA 1.335 56.168 54.840 -0.012 0.000 0.757 18 L CB -0.613 41.438 42.059 -0.013 0.000 0.896 18 L HN 0.257 nan 8.230 nan 0.000 0.434 19 K N 0.369 120.750 120.400 -0.032 0.000 2.026 19 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 19 K C 2.108 178.663 176.600 -0.075 0.000 1.048 19 K CA 1.231 57.490 56.287 -0.046 0.000 0.929 19 K CB -0.031 32.455 32.500 -0.024 0.000 0.713 19 K HN 0.195 nan 8.250 nan 0.000 0.439 20 L N 0.793 121.983 121.223 -0.055 0.000 2.187 20 L HA -0.130 4.210 4.340 -0.000 0.000 0.213 20 L C 2.067 178.830 176.870 -0.178 0.000 1.100 20 L CA 1.700 56.501 54.840 -0.064 0.000 0.765 20 L CB -1.085 40.974 42.059 -0.001 0.000 0.904 20 L HN 0.229 nan 8.230 nan 0.000 0.437 21 A N -1.438 121.249 122.820 -0.223 0.000 2.379 21 A HA 0.045 4.365 4.320 -0.000 0.000 0.236 21 A C 0.831 178.022 177.584 -0.654 0.000 1.272 21 A CA -0.277 51.440 52.037 -0.534 0.000 0.886 21 A CB -0.136 18.835 19.000 -0.047 0.000 0.962 21 A HN 0.035 nan 8.150 nan 0.000 0.504 22 K N -0.048 120.117 120.400 -0.392 0.000 2.524 22 K HA 0.185 4.505 4.320 -0.000 0.000 0.279 22 K C 1.267 177.687 176.600 -0.300 0.000 0.993 22 K CA 1.176 57.309 56.287 -0.257 0.000 1.030 22 K CB 0.192 32.599 32.500 -0.156 0.000 0.891 22 K HN 0.838 nan 8.250 nan 0.000 0.488 23 G N 2.304 111.022 108.800 -0.138 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 0.105 175.093 174.900 0.147 0.000 0.982 23 G CA -0.033 45.052 45.100 -0.025 0.000 0.632 23 G HN 0.616 nan 8.290 nan 0.000 0.529 24 Y N -0.538 119.798 120.300 0.060 0.000 2.379 24 Y HA 0.342 4.892 4.550 -0.000 0.000 0.337 24 Y C 1.108 177.095 175.900 0.144 0.000 1.238 24 Y CA -1.065 57.099 58.100 0.105 0.000 1.405 24 Y CB 0.568 39.077 38.460 0.082 0.000 1.310 24 Y HN 0.265 nan 8.280 nan 0.000 0.569 25 W N 3.354 124.751 121.300 0.163 0.000 2.216 25 W HA 0.303 4.963 4.660 -0.000 0.000 0.326 25 W C 0.480 177.035 176.519 0.061 0.000 1.319 25 W CA 0.736 58.130 57.345 0.082 0.000 1.213 25 W CB 0.213 29.700 29.460 0.045 0.000 1.171 25 W HN 0.879 nan 8.180 nan 0.000 0.557 26 G N 4.565 113.231 108.800 -0.223 0.000 2.614 26 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.303 26 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.303 26 G C 0.858 175.786 174.900 0.047 0.000 1.270 26 G CA 0.738 45.794 45.100 -0.075 0.000 0.988 26 G HN 0.698 nan 8.290 nan 0.000 0.551 27 L N 0.700 121.973 121.223 0.085 0.000 2.349 27 L HA -0.051 4.289 4.340 -0.000 0.000 0.220 27 L C 3.077 179.992 176.870 0.075 0.000 1.130 27 L CA 1.513 56.386 54.840 0.056 0.000 0.791 27 L CB -0.327 41.760 42.059 0.048 0.000 0.918 27 L HN 0.485 nan 8.230 nan 0.000 0.444 28 R N -0.577 120.002 120.500 0.131 0.000 2.241 28 R HA -0.108 4.232 4.340 -0.000 0.000 0.224 28 R C 2.058 178.487 176.300 0.216 0.000 1.101 28 R CA 1.408 57.600 56.100 0.154 0.000 0.995 28 R CB -0.140 30.256 30.300 0.160 0.000 0.870 28 R HN 0.426 nan 8.270 nan 0.000 0.463 29 S N -1.132 114.660 115.700 0.154 0.000 2.559 29 S HA 0.212 4.682 4.470 -0.000 0.000 0.226 29 S C 1.155 175.765 174.600 0.017 0.000 1.000 29 S CA -0.481 57.771 58.200 0.088 0.000 0.948 29 S CB 0.575 63.810 63.200 0.059 0.000 0.870 29 S HN -0.007 nan 8.310 nan 0.000 0.497 30 K N 1.374 121.782 120.400 0.013 0.000 2.380 30 K HA 0.310 4.630 4.320 -0.000 0.000 0.200 30 K C 0.646 177.227 176.600 -0.032 0.000 1.201 30 K CA 0.304 56.580 56.287 -0.018 0.000 0.916 30 K CB -0.479 32.006 32.500 -0.024 0.000 1.187 30 K HN 0.314 nan 8.250 nan 0.000 0.498 31 S N 1.331 117.018 115.700 -0.021 0.000 2.430 31 S HA 0.256 4.726 4.470 -0.000 0.000 0.282 31 S C 1.176 175.736 174.600 -0.067 0.000 1.186 31 S CA -0.255 57.917 58.200 -0.046 0.000 1.060 31 S CB -0.804 62.381 63.200 -0.024 0.000 0.966 31 S HN 0.256 nan 8.310 nan 0.000 0.501 32 F N 5.338 125.202 119.950 -0.142 0.000 2.549 32 F HA -0.028 4.499 4.527 -0.000 0.000 0.295 32 F C 1.856 177.611 175.800 -0.075 0.000 1.124 32 F CA 1.213 59.097 58.000 -0.194 0.000 1.482 32 F CB -1.061 37.538 39.000 -0.669 0.000 1.108 32 F HN 0.846 nan 8.300 nan 0.000 0.602 33 R N -0.972 119.492 120.500 -0.060 0.000 2.207 33 R HA 0.078 4.418 4.340 -0.000 0.000 0.184 33 R C 2.101 178.364 176.300 -0.062 0.000 1.280 33 R CA 0.147 56.223 56.100 -0.040 0.000 1.166 33 R CB -0.530 29.755 30.300 -0.026 0.000 1.116 33 R HN 0.274 nan 8.270 nan 0.000 0.494 34 K N 1.774 122.151 120.400 -0.038 0.000 2.127 34 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 34 K C 2.058 178.642 176.600 -0.026 0.000 1.047 34 K CA 1.661 57.932 56.287 -0.026 0.000 0.927 34 K CB -0.362 32.142 32.500 0.007 0.000 0.716 34 K HN 0.198 nan 8.250 nan 0.000 0.450 35 A N 1.834 124.652 122.820 -0.003 0.000 1.845 35 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 35 A C 2.319 179.877 177.584 -0.043 0.000 1.195 35 A CA 1.902 53.968 52.037 0.048 0.000 0.616 35 A CB -0.637 18.389 19.000 0.043 0.000 0.832 35 A HN 0.375 nan 8.150 nan 0.000 0.443 36 R N -0.041 120.376 120.500 -0.138 0.000 2.112 36 R HA -0.232 4.108 4.340 -0.000 0.000 0.242 36 R C 2.016 177.909 176.300 -0.677 0.000 1.137 36 R CA 2.170 58.048 56.100 -0.370 0.000 0.944 36 R CB -0.487 29.594 30.300 -0.365 0.000 0.857 36 R HN 0.672 nan 8.270 nan 0.000 0.435 37 E N -0.621 119.300 120.200 -0.466 0.000 2.085 37 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 37 E C 1.951 178.430 176.600 -0.201 0.000 0.994 37 E CA 2.045 58.238 56.400 -0.346 0.000 0.801 37 E CB -0.052 29.567 29.700 -0.136 0.000 0.743 37 E HN 0.495 nan 8.360 nan 0.000 0.453 38 T N 1.522 115.983 114.554 -0.155 0.000 2.708 38 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 38 T C 1.966 176.601 174.700 -0.108 0.000 1.037 38 T CA 0.802 62.811 62.100 -0.151 0.000 1.146 38 T CB -0.247 68.486 68.868 -0.226 0.000 0.865 38 T HN 0.103 nan 8.240 nan 0.000 0.435 39 L N -0.053 121.149 121.223 -0.035 0.000 2.127 39 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 39 L C 2.359 179.304 176.870 0.124 0.000 1.089 39 L CA 1.424 56.307 54.840 0.071 0.000 0.757 39 L CB -0.719 41.388 42.059 0.079 0.000 0.899 39 L HN 0.315 nan 8.230 nan 0.000 0.434 40 F N -0.076 119.849 119.950 -0.043 0.000 2.095 40 F HA -0.315 4.212 4.527 -0.000 0.000 0.298 40 F C 2.674 178.379 175.800 -0.160 0.000 1.104 40 F CA 0.570 58.522 58.000 -0.081 0.000 1.232 40 F CB -0.242 38.712 39.000 -0.077 0.000 0.987 40 F HN 0.134 nan 8.300 nan 0.000 0.475 41 A N 0.154 122.960 122.820 -0.024 0.000 1.873 41 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 41 A C 2.329 179.652 177.584 -0.435 0.000 1.186 41 A CA 1.481 53.296 52.037 -0.369 0.000 0.616 41 A CB -1.222 17.526 19.000 -0.419 0.000 0.823 41 A HN 0.325 nan 8.150 nan 0.000 0.442 42 A N -0.355 122.375 122.820 -0.150 0.000 1.892 42 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 42 A C 2.433 180.058 177.584 0.068 0.000 1.188 42 A CA 2.217 54.277 52.037 0.038 0.000 0.631 42 A CB -1.518 17.559 19.000 0.127 0.000 0.822 42 A HN 0.820 nan 8.150 nan 0.000 0.447 43 G N -0.693 108.140 108.800 0.056 0.000 2.422 43 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 43 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 43 G C 1.461 176.387 174.900 0.044 0.000 1.146 43 G CA 1.056 46.198 45.100 0.071 0.000 0.769 43 G HN 0.526 nan 8.290 nan 0.000 0.547 44 N N -0.532 118.143 118.700 -0.042 0.000 2.300 44 N HA 0.021 4.761 4.740 -0.000 0.000 0.179 44 N C 1.809 177.337 175.510 0.031 0.000 1.016 44 N CA 0.373 53.401 53.050 -0.036 0.000 0.876 44 N CB -0.195 38.212 38.487 -0.132 0.000 0.979 44 N HN 0.543 nan 8.380 nan 0.000 0.432 45 Y N 1.236 121.476 120.300 -0.100 0.000 2.163 45 Y HA -0.167 4.383 4.550 -0.000 0.000 0.288 45 Y C 2.517 178.222 175.900 -0.325 0.000 1.136 45 Y CA 0.647 58.533 58.100 -0.356 0.000 1.147 45 Y CB -0.052 38.266 38.460 -0.236 0.000 0.987 45 Y HN 0.047 nan 8.280 nan 0.000 0.509 46 A N 0.256 123.155 122.820 0.132 0.000 1.859 46 A HA -0.329 3.991 4.320 -0.000 0.000 0.217 46 A C 1.964 179.634 177.584 0.144 0.000 1.198 46 A CA 2.037 54.168 52.037 0.155 0.000 0.629 46 A CB -1.608 17.489 19.000 0.161 0.000 0.830 46 A HN 0.624 nan 8.150 nan 0.000 0.446 47 Y N 0.637 120.954 120.300 0.027 0.000 2.069 47 Y HA -0.246 4.304 4.550 -0.000 0.000 0.278 47 Y C 2.700 178.615 175.900 0.026 0.000 1.175 47 Y CA 1.935 60.048 58.100 0.023 0.000 1.134 47 Y CB -0.719 37.743 38.460 0.004 0.000 0.965 47 Y HN 0.319 nan 8.280 nan 0.000 0.498 48 A N -0.715 122.114 122.820 0.015 0.000 1.898 48 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 48 A C 1.883 179.468 177.584 0.002 0.000 1.181 48 A CA 1.795 53.790 52.037 -0.070 0.000 0.620 48 A CB -1.040 17.961 19.000 0.002 0.000 0.819 48 A HN 0.667 nan 8.150 nan 0.000 0.442 49 H N -0.094 118.981 119.070 0.008 0.000 2.521 49 H HA 0.032 4.588 4.556 -0.000 0.000 0.286 49 H C 2.173 177.481 175.328 -0.033 0.000 1.034 49 H CA 1.070 57.107 56.048 -0.018 0.000 1.278 49 H CB -0.134 29.631 29.762 0.005 0.000 1.386 49 H HN 0.524 nan 8.280 nan 0.000 0.567 50 R N 0.699 121.236 120.500 0.062 0.000 2.052 50 R HA -0.012 4.328 4.340 -0.000 0.000 0.226 50 R C 2.070 178.356 176.300 -0.024 0.000 1.145 50 R CA 0.608 56.720 56.100 0.020 0.000 0.952 50 R CB -0.036 30.259 30.300 -0.008 0.000 0.847 50 R HN 0.224 nan 8.270 nan 0.000 0.431 51 K N 0.627 120.959 120.400 -0.112 0.000 2.218 51 K HA -0.210 4.110 4.320 -0.000 0.000 0.205 51 K C 2.136 178.705 176.600 -0.051 0.000 1.046 51 K CA 1.224 57.444 56.287 -0.112 0.000 0.933 51 K CB -0.143 32.233 32.500 -0.207 0.000 0.728 51 K HN 0.076 nan 8.250 nan 0.000 0.454 52 R N 1.206 121.692 120.500 -0.024 0.000 2.062 52 R HA -0.042 4.298 4.340 -0.000 0.000 0.226 52 R C 2.351 178.619 176.300 -0.052 0.000 1.125 52 R CA 0.977 57.062 56.100 -0.025 0.000 0.966 52 R CB -0.095 30.215 30.300 0.017 0.000 0.861 52 R HN 0.029 nan 8.270 nan 0.000 0.433 53 R N 0.969 121.457 120.500 -0.020 0.000 2.119 53 R HA -0.207 4.133 4.340 -0.000 0.000 0.246 53 R C 1.558 177.902 176.300 0.074 0.000 1.146 53 R CA 2.231 58.337 56.100 0.011 0.000 0.962 53 R CB -0.101 30.265 30.300 0.109 0.000 0.863 53 R HN 0.140 nan 8.270 nan 0.000 0.442 54 K N -0.390 120.047 120.400 0.062 0.000 2.442 54 K HA -0.139 4.181 4.320 -0.000 0.000 0.199 54 K C 1.817 178.414 176.600 -0.005 0.000 1.044 54 K CA 1.366 57.691 56.287 0.064 0.000 0.941 54 K CB 0.046 32.571 32.500 0.042 0.000 0.759 54 K HN 0.331 nan 8.250 nan 0.000 0.472 55 R N -0.237 120.223 120.500 -0.066 0.000 2.307 55 R HA 0.064 4.404 4.340 -0.000 0.000 0.200 55 R C 0.902 177.068 176.300 -0.222 0.000 0.893 55 R CA 0.144 56.175 56.100 -0.115 0.000 1.042 55 R CB 0.358 30.606 30.300 -0.086 0.000 1.059 55 R HN 0.132 nan 8.270 nan 0.000 0.530 56 D N 0.386 120.600 120.400 -0.309 0.000 2.312 56 D HA -0.071 4.569 4.640 -0.000 0.000 0.211 56 D C 1.097 176.946 176.300 -0.751 0.000 0.964 56 D CA 1.184 54.878 54.000 -0.510 0.000 0.877 56 D CB 0.156 40.590 40.800 -0.609 0.000 0.924 56 D HN 0.194 nan 8.370 nan 0.000 0.515 57 F N 0.610 120.227 119.950 -0.556 0.000 2.437 57 F HA 0.186 4.713 4.527 0.000 0.000 0.288 57 F C 2.421 177.470 175.800 -1.253 0.000 1.085 57 F CA -0.179 57.156 58.000 -1.109 0.000 1.430 57 F CB 0.037 38.220 39.000 -1.361 0.000 1.120 57 F HN -0.306 nan 8.300 nan 0.000 0.556 58 R N 0.252 120.438 120.500 -0.524 0.000 2.133 58 R HA -0.191 4.149 4.340 -0.000 0.000 0.247 58 R C 2.233 178.467 176.300 -0.110 0.000 1.151 58 R CA 1.333 57.354 56.100 -0.132 0.000 0.971 58 R CB -0.316 29.967 30.300 -0.027 0.000 0.866 58 R HN 0.235 nan 8.270 nan 0.000 0.447 59 R N 0.607 120.964 120.500 -0.238 0.000 2.054 59 R HA -0.017 4.323 4.340 -0.000 0.000 0.223 59 R C 2.373 178.566 176.300 -0.179 0.000 1.176 59 R CA 0.720 56.703 56.100 -0.195 0.000 0.934 59 R CB -0.851 29.316 30.300 -0.223 0.000 0.828 59 R HN 0.212 nan 8.270 nan 0.000 0.441 60 L N 0.492 121.544 121.223 -0.285 0.000 2.040 60 L HA -0.325 4.015 4.340 -0.000 0.000 0.228 60 L C 2.306 179.191 176.870 0.026 0.000 1.092 60 L CA 2.105 56.837 54.840 -0.179 0.000 0.805 60 L CB -0.592 41.320 42.059 -0.245 0.000 0.905 60 L HN 0.358 nan 8.230 nan 0.000 0.443 61 W N 0.151 121.496 121.300 0.076 0.000 2.277 61 W HA -0.271 4.389 4.660 0.000 0.000 0.330 61 W C 2.607 179.162 176.519 0.060 0.000 1.263 61 W CA 1.137 58.529 57.345 0.078 0.000 1.211 61 W CB -1.529 27.992 29.460 0.102 0.000 1.167 61 W HN 0.199 nan 8.180 nan 0.000 0.459 62 I N 0.180 120.928 120.570 0.295 0.000 2.121 62 I HA -0.413 3.757 4.170 -0.000 0.000 0.243 62 I C 2.215 178.347 176.117 0.025 0.000 1.047 62 I CA 2.268 63.624 61.300 0.093 0.000 1.308 62 I CB -1.206 36.678 38.000 -0.193 0.000 1.015 62 I HN -0.202 nan 8.210 nan 0.000 0.410 63 V N 1.294 121.203 119.914 -0.009 0.000 2.324 63 V HA -0.308 3.812 4.120 -0.000 0.000 0.250 63 V C 2.486 178.606 176.094 0.044 0.000 1.060 63 V CA 2.591 64.883 62.300 -0.012 0.000 1.042 63 V CB -1.041 30.761 31.823 -0.034 0.000 0.650 63 V HN 0.540 nan 8.190 nan 0.000 0.450 64 R N -0.018 120.529 120.500 0.079 0.000 2.127 64 R HA 0.115 4.455 4.340 -0.000 0.000 0.217 64 R C 2.250 178.594 176.300 0.073 0.000 1.074 64 R CA 1.030 57.167 56.100 0.062 0.000 0.991 64 R CB -0.578 29.755 30.300 0.055 0.000 0.895 64 R HN 0.348 nan 8.270 nan 0.000 0.450 65 I N 2.528 123.195 120.570 0.161 0.000 2.118 65 I HA -0.369 3.801 4.170 -0.000 0.000 0.241 65 I C 2.514 178.829 176.117 0.330 0.000 1.070 65 I CA 2.020 63.467 61.300 0.245 0.000 1.327 65 I CB -0.570 37.692 38.000 0.438 0.000 1.034 65 I HN 0.401 nan 8.210 nan 0.000 0.405 66 N N 0.447 119.366 118.700 0.366 0.000 2.036 66 N HA -0.255 4.485 4.740 -0.000 0.000 0.195 66 N C 1.935 177.557 175.510 0.187 0.000 1.037 66 N CA 1.487 54.739 53.050 0.337 0.000 0.855 66 N CB -0.073 38.551 38.487 0.229 0.000 1.033 66 N HN 0.366 nan 8.380 nan 0.000 0.423 67 A N 0.967 123.850 122.820 0.104 0.000 1.859 67 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 67 A C 2.429 180.026 177.584 0.023 0.000 1.242 67 A CA 2.669 54.733 52.037 0.046 0.000 0.661 67 A CB -1.695 17.314 19.000 0.014 0.000 0.842 67 A HN 0.575 nan 8.150 nan 0.000 0.455 68 A N -1.376 121.423 122.820 -0.035 0.000 1.865 68 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 68 A C 2.511 180.091 177.584 -0.006 0.000 1.191 68 A CA 2.160 54.131 52.037 -0.110 0.000 0.623 68 A CB -1.607 17.183 19.000 -0.351 0.000 0.826 68 A HN 1.263 nan 8.150 nan 0.000 0.444 69 C N -0.476 118.941 119.300 0.194 0.000 2.403 69 C HA -0.129 4.331 4.460 -0.000 0.000 0.279 69 C C 2.758 177.790 174.990 0.071 0.000 1.269 69 C CA 1.650 60.817 59.018 0.248 0.000 1.774 69 C CB -1.485 26.533 27.740 0.464 0.000 1.993 69 C HN 0.657 nan 8.230 nan 0.000 0.496 70 R N -0.128 120.427 120.500 0.091 0.000 2.073 70 R HA -0.086 4.254 4.340 -0.000 0.000 0.229 70 R C 2.540 178.872 176.300 0.053 0.000 1.120 70 R CA 1.414 57.560 56.100 0.076 0.000 0.967 70 R CB -0.460 29.888 30.300 0.080 0.000 0.862 70 R HN 0.661 nan 8.270 nan 0.000 0.436 71 Q N -0.644 119.171 119.800 0.025 0.000 2.268 71 Q HA -0.219 4.121 4.340 -0.000 0.000 0.210 71 Q C 0.683 176.778 176.000 0.158 0.000 0.988 71 Q CA 1.615 57.447 55.803 0.050 0.000 0.883 71 Q CB -0.078 28.662 28.738 0.004 0.000 0.911 71 Q HN 0.657 nan 8.270 nan 0.000 0.430 72 H N -2.066 117.013 119.070 0.015 0.000 2.538 72 H HA 0.159 4.715 4.556 -0.000 0.000 0.286 72 H C 1.053 176.359 175.328 -0.037 0.000 1.035 72 H CA -0.139 55.893 56.048 -0.027 0.000 1.169 72 H CB 0.534 30.247 29.762 -0.081 0.000 1.417 72 H HN 0.471 nan 8.280 nan 0.000 0.567 73 G N 0.987 109.846 108.800 0.099 0.000 2.258 73 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.233 73 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.233 73 G C 0.034 174.960 174.900 0.044 0.000 1.006 73 G CA 0.300 45.432 45.100 0.054 0.000 0.620 73 G HN 0.252 nan 8.290 nan 0.000 0.511 74 L N -0.039 121.208 121.223 0.041 0.000 2.301 74 L HA 0.935 5.275 4.340 -0.000 0.000 0.264 74 L C -0.341 176.579 176.870 0.082 0.000 1.016 74 L CA -1.977 52.892 54.840 0.049 0.000 0.821 74 L CB 0.152 42.230 42.059 0.031 0.000 1.346 74 L HN 0.398 nan 8.230 nan 0.000 0.429 75 N N -0.669 118.099 118.700 0.114 0.000 2.458 75 N HA 0.207 4.947 4.740 -0.000 0.000 0.271 75 N C 0.825 176.485 175.510 0.250 0.000 1.210 75 N CA -0.386 52.767 53.050 0.170 0.000 0.978 75 N CB 0.310 38.886 38.487 0.148 0.000 1.206 75 N HN 0.723 nan 8.380 nan 0.000 0.536 76 Y N 0.971 121.377 120.300 0.178 0.000 2.053 76 Y HA -0.293 4.257 4.550 -0.000 0.000 0.277 76 Y C 2.104 178.106 175.900 0.170 0.000 1.159 76 Y CA 2.570 60.798 58.100 0.213 0.000 1.125 76 Y CB -0.548 38.004 38.460 0.154 0.000 0.969 76 Y HN 0.596 nan 8.280 nan 0.000 0.492 77 S N -0.463 115.454 115.700 0.362 0.000 2.399 77 S HA -0.312 4.158 4.470 -0.000 0.000 0.235 77 S C 1.839 176.507 174.600 0.114 0.000 1.063 77 S CA 2.037 60.371 58.200 0.223 0.000 1.070 77 S CB -0.838 62.461 63.200 0.165 0.000 0.904 77 S HN 0.626 nan 8.310 nan 0.000 0.456 78 T N 1.383 116.017 114.554 0.134 0.000 2.781 78 T HA 0.101 4.451 4.350 -0.000 0.000 0.252 78 T C 1.336 176.139 174.700 0.171 0.000 1.039 78 T CA 0.759 62.950 62.100 0.152 0.000 1.147 78 T CB -0.605 68.344 68.868 0.134 0.000 0.865 78 T HN 0.451 nan 8.240 nan 0.000 0.423 79 F N 1.950 121.870 119.950 -0.050 0.000 2.039 79 F HA -0.288 4.239 4.527 -0.000 0.000 0.296 79 F C 2.060 177.769 175.800 -0.152 0.000 1.119 79 F CA 1.187 59.123 58.000 -0.108 0.000 1.211 79 F CB -0.150 38.777 39.000 -0.122 0.000 0.956 79 F HN 0.030 nan 8.300 nan 0.000 0.496 80 I N 0.345 120.707 120.570 -0.348 0.000 2.248 80 I HA -0.329 3.841 4.170 -0.000 0.000 0.248 80 I C 2.303 178.341 176.117 -0.133 0.000 1.107 80 I CA 1.829 62.860 61.300 -0.449 0.000 1.373 80 I CB -1.862 35.811 38.000 -0.545 0.000 1.055 80 I HN 0.371 nan 8.210 nan 0.000 0.418 81 H N 1.047 120.049 119.070 -0.113 0.000 2.321 81 H HA -0.084 4.472 4.556 -0.000 0.000 0.300 81 H C 2.203 177.509 175.328 -0.036 0.000 1.087 81 H CA 1.754 57.772 56.048 -0.050 0.000 1.319 81 H CB -0.677 29.079 29.762 -0.010 0.000 1.379 81 H HN 0.252 nan 8.280 nan 0.000 0.501 82 G N 1.038 109.796 108.800 -0.071 0.000 2.628 82 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 82 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 82 G C 1.565 176.393 174.900 -0.119 0.000 1.240 82 G CA 1.407 46.439 45.100 -0.113 0.000 0.792 82 G HN 0.384 nan 8.290 nan 0.000 0.593 83 L N 0.781 121.954 121.223 -0.084 0.000 2.064 83 L HA -0.164 4.176 4.340 -0.000 0.000 0.216 83 L C 2.646 179.454 176.870 -0.103 0.000 1.077 83 L CA 2.115 56.890 54.840 -0.108 0.000 0.766 83 L CB -1.025 40.907 42.059 -0.213 0.000 0.890 83 L HN 0.188 nan 8.230 nan 0.000 0.435 84 K N -0.065 120.273 120.400 -0.102 0.000 2.026 84 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 84 K C 2.054 178.607 176.600 -0.077 0.000 1.048 84 K CA 1.517 57.768 56.287 -0.061 0.000 0.929 84 K CB -0.058 32.449 32.500 0.012 0.000 0.713 84 K HN 0.283 nan 8.250 nan 0.000 0.439 85 K N -0.750 119.560 120.400 -0.150 0.000 2.137 85 K HA 0.083 4.403 4.320 -0.000 0.000 0.202 85 K C 2.005 178.547 176.600 -0.096 0.000 1.052 85 K CA 0.870 57.074 56.287 -0.139 0.000 0.961 85 K CB -0.064 32.295 32.500 -0.236 0.000 0.741 85 K HN 0.138 nan 8.250 nan 0.000 0.452 86 A N 0.979 123.741 122.820 -0.097 0.000 2.131 86 A HA -0.054 4.266 4.320 -0.000 0.000 0.220 86 A C 1.688 179.243 177.584 -0.049 0.000 1.158 86 A CA 1.568 53.567 52.037 -0.063 0.000 0.665 86 A CB -0.839 18.131 19.000 -0.050 0.000 0.795 86 A HN 0.502 nan 8.150 nan 0.000 0.460 87 G N -0.476 108.293 108.800 -0.052 0.000 2.184 87 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.264 87 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.264 87 G C 0.534 175.412 174.900 -0.036 0.000 0.975 87 G CA 0.356 45.432 45.100 -0.039 0.000 0.642 87 G HN 1.506 nan 8.290 nan 0.000 0.536 88 I N -0.931 119.614 120.570 -0.042 0.000 2.397 88 I HA 0.422 4.592 4.170 -0.000 0.000 0.291 88 I C 0.843 176.931 176.117 -0.049 0.000 1.125 88 I CA 0.201 61.477 61.300 -0.039 0.000 1.961 88 I CB -0.006 37.974 38.000 -0.033 0.000 1.508 88 I HN 0.207 nan 8.210 nan 0.000 0.886 89 E N 2.910 123.086 120.200 -0.040 0.000 2.902 89 E HA 0.003 4.353 4.350 -0.000 0.000 0.231 89 E C 0.008 176.586 176.600 -0.037 0.000 1.422 89 E CA -0.061 56.317 56.400 -0.037 0.000 1.418 89 E CB 0.172 29.857 29.700 -0.025 0.000 1.323 89 E HN 0.783 nan 8.360 nan 0.000 0.428 90 V N -0.284 119.602 119.914 -0.047 0.000 5.356 90 V HA -0.014 4.106 4.120 -0.000 0.000 0.145 90 V C 1.403 177.460 176.094 -0.060 0.000 0.911 90 V CA 0.153 62.425 62.300 -0.045 0.000 1.415 90 V CB -0.329 31.473 31.823 -0.034 0.000 2.421 90 V HN 0.389 nan 8.190 nan 0.000 0.351 91 D N 0.880 121.246 120.400 -0.056 0.000 4.318 91 D HA -0.362 4.278 4.640 -0.000 0.000 0.353 91 D C 1.009 177.254 176.300 -0.092 0.000 0.570 91 D CA 2.693 56.657 54.000 -0.061 0.000 1.451 91 D CB -0.433 40.307 40.800 -0.100 0.000 0.777 91 D HN 0.718 nan 8.370 nan 0.000 0.370 92 R N 0.173 120.619 120.500 -0.091 0.000 2.496 92 R HA -0.248 4.092 4.340 -0.000 0.000 0.326 92 R C 0.876 177.070 176.300 -0.177 0.000 1.032 92 R CA 1.244 57.284 56.100 -0.100 0.000 0.827 92 R CB -0.833 29.398 30.300 -0.116 0.000 2.368 92 R HN 0.412 nan 8.270 nan 0.000 0.490 93 K N 1.800 122.156 120.400 -0.072 0.000 2.285 93 K HA -0.376 3.944 4.320 -0.000 0.000 0.214 93 K C 1.524 177.797 176.600 -0.546 0.000 1.015 93 K CA 2.612 58.876 56.287 -0.037 0.000 0.930 93 K CB -0.542 32.161 32.500 0.337 0.000 0.887 93 K HN 0.701 nan 8.250 nan 0.000 0.486 94 N N 0.530 118.483 118.700 -1.244 0.000 2.060 94 N HA -0.176 4.564 4.740 -0.000 0.000 0.195 94 N C 1.235 176.180 175.510 -0.942 0.000 1.028 94 N CA 1.713 53.507 53.050 -2.095 0.000 0.861 94 N CB -0.197 37.392 38.487 -1.497 0.000 1.029 94 N HN 0.314 nan 8.380 nan 0.000 0.428 95 L N -0.317 120.595 121.223 -0.518 0.000 2.591 95 L HA 0.251 4.591 4.340 -0.000 0.000 0.228 95 L C 1.256 178.039 176.870 -0.146 0.000 1.133 95 L CA 0.202 54.880 54.840 -0.270 0.000 0.880 95 L CB -0.109 41.842 42.059 -0.179 0.000 1.033 95 L HN 0.150 nan 8.230 nan 0.000 0.450 96 A N -0.137 122.601 122.820 -0.137 0.000 2.412 96 A HA -0.037 4.283 4.320 -0.000 0.000 0.253 96 A C 1.475 179.027 177.584 -0.053 0.000 1.334 96 A CA 0.230 52.285 52.037 0.030 0.000 0.929 96 A CB -0.534 18.551 19.000 0.141 0.000 0.983 96 A HN 0.463 nan 8.150 nan 0.000 0.508 97 D N -0.242 120.094 120.400 -0.108 0.000 2.349 97 D HA -0.090 4.550 4.640 -0.000 0.000 0.224 97 D C 1.295 177.537 176.300 -0.096 0.000 1.029 97 D CA 0.091 54.034 54.000 -0.095 0.000 0.879 97 D CB -0.312 40.441 40.800 -0.079 0.000 0.906 97 D HN 0.492 nan 8.370 nan 0.000 0.528 98 L N 0.393 121.585 121.223 -0.052 0.000 2.351 98 L HA -0.156 4.184 4.340 -0.000 0.000 0.220 98 L C 2.646 179.468 176.870 -0.079 0.000 1.127 98 L CA 0.943 55.790 54.840 0.012 0.000 0.786 98 L CB -0.381 41.773 42.059 0.158 0.000 0.914 98 L HN 0.092 nan 8.230 nan 0.000 0.443 99 A N -0.474 122.123 122.820 -0.371 0.000 1.930 99 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 99 A C 2.213 179.624 177.584 -0.289 0.000 1.175 99 A CA 1.630 53.248 52.037 -0.699 0.000 0.627 99 A CB -0.370 18.035 19.000 -0.992 0.000 0.815 99 A HN 0.212 nan 8.150 nan 0.000 0.443 100 V N -0.264 119.548 119.914 -0.170 0.000 2.326 100 V HA 0.019 4.139 4.120 -0.000 0.000 0.237 100 V C 1.215 177.284 176.094 -0.043 0.000 1.044 100 V CA 0.732 62.981 62.300 -0.085 0.000 1.035 100 V CB -0.611 31.181 31.823 -0.052 0.000 0.675 100 V HN 0.390 nan 8.190 nan 0.000 0.470 101 R N 1.192 121.674 120.500 -0.030 0.000 2.441 101 R HA 0.227 4.567 4.340 -0.000 0.000 0.284 101 R C -0.095 176.209 176.300 0.006 0.000 1.070 101 R CA -0.114 55.981 56.100 -0.007 0.000 1.047 101 R CB 0.434 30.731 30.300 -0.005 0.000 1.016 101 R HN 0.465 nan 8.270 nan 0.000 0.477 102 E N 0.846 121.060 120.200 0.022 0.000 2.271 102 E HA -0.140 4.210 4.350 -0.000 0.000 0.223 102 E C -1.869 174.778 176.600 0.079 0.000 1.223 102 E CA 0.310 56.736 56.400 0.045 0.000 0.704 102 E CB -1.279 28.448 29.700 0.045 0.000 1.194 102 E HN 0.603 nan 8.360 nan 0.000 0.375 103 P HA -0.180 nan 4.420 nan 0.000 0.222 103 P C 1.449 178.862 177.300 0.188 0.000 1.147 103 P CA 1.109 64.287 63.100 0.129 0.000 0.790 103 P CB 0.256 32.006 31.700 0.084 0.000 0.780 104 Q N -0.199 119.675 119.800 0.123 0.000 2.096 104 Q HA -0.090 4.250 4.340 -0.000 0.000 0.204 104 Q C 2.299 178.363 176.000 0.107 0.000 0.982 104 Q CA 1.386 57.250 55.803 0.102 0.000 0.850 104 Q CB -0.601 28.173 28.738 0.060 0.000 0.901 104 Q HN 0.161 nan 8.270 nan 0.000 0.422 105 V N 0.538 120.520 119.914 0.113 0.000 2.343 105 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 105 V C 1.933 178.113 176.094 0.144 0.000 1.051 105 V CA 1.683 64.046 62.300 0.105 0.000 1.036 105 V CB -0.669 31.214 31.823 0.100 0.000 0.654 105 V HN 0.278 nan 8.190 nan 0.000 0.451 106 F N 1.691 121.673 119.950 0.053 0.000 2.065 106 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 106 F C 2.380 178.222 175.800 0.070 0.000 1.112 106 F CA 1.551 59.589 58.000 0.062 0.000 1.212 106 F CB -0.851 38.168 39.000 0.032 0.000 0.975 106 F HN 0.086 nan 8.300 nan 0.000 0.476 107 A N -0.156 122.769 122.820 0.176 0.000 1.958 107 A HA -0.268 4.052 4.320 -0.000 0.000 0.221 107 A C 2.276 179.816 177.584 -0.074 0.000 1.178 107 A CA 2.070 54.190 52.037 0.138 0.000 0.642 107 A CB -0.919 18.169 19.000 0.147 0.000 0.816 107 A HN 0.542 nan 8.150 nan 0.000 0.453 108 E N -0.307 119.865 120.200 -0.047 0.000 2.017 108 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 108 E C 2.098 178.641 176.600 -0.095 0.000 0.997 108 E CA 1.271 57.635 56.400 -0.059 0.000 0.804 108 E CB -0.377 29.312 29.700 -0.019 0.000 0.757 108 E HN 0.661 nan 8.360 nan 0.000 0.448 109 L N 0.737 121.901 121.223 -0.098 0.000 2.089 109 L HA -0.260 4.080 4.340 -0.000 0.000 0.213 109 L C 2.582 179.367 176.870 -0.141 0.000 1.079 109 L CA 0.910 55.710 54.840 -0.066 0.000 0.758 109 L CB -0.649 41.408 42.059 -0.003 0.000 0.891 109 L HN 0.039 nan 8.230 nan 0.000 0.433 110 V N -0.579 119.082 119.914 -0.421 0.000 2.214 110 V HA -0.295 3.825 4.120 -0.000 0.000 0.245 110 V C 2.521 178.468 176.094 -0.245 0.000 1.047 110 V CA 1.920 63.888 62.300 -0.554 0.000 0.998 110 V CB -0.604 30.959 31.823 -0.433 0.000 0.633 110 V HN 0.427 nan 8.190 nan 0.000 0.446 111 E N 0.281 120.377 120.200 -0.174 0.000 2.055 111 E HA -0.261 4.089 4.350 -0.000 0.000 0.209 111 E C 2.327 178.882 176.600 -0.076 0.000 1.036 111 E CA 1.455 57.788 56.400 -0.112 0.000 0.849 111 E CB -0.582 29.060 29.700 -0.096 0.000 0.767 111 E HN 0.405 nan 8.360 nan 0.000 0.461 112 R N 0.266 120.730 120.500 -0.059 0.000 2.185 112 R HA -0.131 4.209 4.340 -0.000 0.000 0.247 112 R C 2.062 178.350 176.300 -0.020 0.000 1.159 112 R CA 1.139 57.219 56.100 -0.033 0.000 0.988 112 R CB -0.724 29.564 30.300 -0.021 0.000 0.871 112 R HN 0.230 nan 8.270 nan 0.000 0.458 113 A N 1.923 124.742 122.820 -0.002 0.000 1.843 113 A HA -0.137 4.183 4.320 -0.000 0.000 0.213 113 A C 1.774 179.355 177.584 -0.005 0.000 1.202 113 A CA 1.226 53.288 52.037 0.040 0.000 0.607 113 A CB -0.257 18.857 19.000 0.190 0.000 0.847 113 A HN 0.360 nan 8.150 nan 0.000 0.445 114 K N 0.190 120.574 120.400 -0.026 0.000 2.589 114 K HA 0.311 4.631 4.320 -0.000 0.000 0.192 114 K C 1.390 177.971 176.600 -0.032 0.000 1.029 114 K CA 0.756 57.027 56.287 -0.026 0.000 1.031 114 K CB -0.154 32.324 32.500 -0.037 0.000 0.821 114 K HN 0.305 nan 8.250 nan 0.000 0.502 115 A N 1.593 124.391 122.820 -0.037 0.000 1.956 115 A HA 0.236 4.556 4.320 -0.000 0.000 0.212 115 A C 2.241 179.803 177.584 -0.036 0.000 1.188 115 A CA 0.692 52.708 52.037 -0.036 0.000 0.675 115 A CB -0.200 18.778 19.000 -0.037 0.000 0.845 115 A HN 0.367 nan 8.150 nan 0.000 0.455 116 A N -1.211 121.581 122.820 -0.046 0.000 2.235 116 A HA 0.182 4.502 4.320 -0.000 0.000 0.208 116 A C 0.618 178.164 177.584 -0.064 0.000 1.172 116 A CA 0.393 52.394 52.037 -0.061 0.000 0.786 116 A CB -0.003 18.945 19.000 -0.086 0.000 0.804 116 A HN 0.318 nan 8.150 nan 0.000 0.479 117 Q N 0.199 119.973 119.800 -0.044 0.000 2.771 117 Q HA 0.443 4.783 4.340 -0.000 0.000 0.247 117 Q C -0.147 175.846 176.000 -0.011 0.000 0.986 117 Q CA 0.083 55.872 55.803 -0.023 0.000 0.713 117 Q CB 1.097 29.829 28.738 -0.009 0.000 1.241 117 Q HN 0.399 nan 8.270 nan 0.000 0.488 118 G N 0.000 108.794 108.800 -0.010 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 -0.008 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925