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 3d5b_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 0.000 177.297 177.300 -0.005 0.000 1.155 2 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 3 R N 1.495 121.992 120.500 -0.005 0.000 2.694 3 R HA 0.691 5.031 4.340 -0.000 0.000 0.268 3 R C -0.451 175.845 176.300 -0.008 0.000 1.061 3 R CA 0.025 56.121 56.100 -0.006 0.000 1.133 3 R CB 0.580 30.876 30.300 -0.007 0.000 1.020 3 R HN 0.355 nan 8.270 nan 0.000 0.475 4 A N 5.000 127.814 122.820 -0.009 0.000 2.842 4 A HA 0.228 4.548 4.320 -0.000 0.000 0.339 4 A C -0.704 176.872 177.584 -0.015 0.000 1.177 4 A CA -0.760 51.270 52.037 -0.011 0.000 0.797 4 A CB 0.427 19.420 19.000 -0.011 0.000 1.094 4 A HN 0.600 nan 8.150 nan 0.000 0.474 5 K N 0.773 121.164 120.400 -0.015 0.000 2.586 5 K HA -0.033 4.287 4.320 -0.000 0.000 0.280 5 K C 1.133 177.718 176.600 -0.025 0.000 0.972 5 K CA 0.699 56.974 56.287 -0.019 0.000 1.040 5 K CB 0.390 32.879 32.500 -0.019 0.000 0.870 5 K HN 0.637 nan 8.250 nan 0.000 0.497 6 T N 1.823 116.359 114.554 -0.030 0.000 2.869 6 T HA -0.172 4.178 4.350 -0.000 0.000 0.270 6 T C 1.429 176.100 174.700 -0.047 0.000 1.082 6 T CA 1.196 63.271 62.100 -0.042 0.000 1.123 6 T CB -0.240 68.598 68.868 -0.051 0.000 0.856 6 T HN 0.871 nan 8.240 nan 0.000 0.499 7 G N 0.810 109.586 108.800 -0.040 0.000 2.686 7 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.329 7 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.329 7 G C 1.016 175.887 174.900 -0.048 0.000 1.187 7 G CA 0.898 45.975 45.100 -0.038 0.000 0.965 7 G HN 0.523 nan 8.290 nan 0.000 0.549 8 V N 0.294 120.178 119.914 -0.050 0.000 3.473 8 V HA 0.115 4.235 4.120 -0.000 0.000 0.253 8 V C 2.658 178.709 176.094 -0.073 0.000 1.340 8 V CA 1.150 63.416 62.300 -0.056 0.000 1.103 8 V CB 0.351 32.150 31.823 -0.041 0.000 0.881 8 V HN 0.658 nan 8.190 nan 0.000 0.451 9 V N 1.320 121.194 119.914 -0.067 0.000 2.223 9 V HA -0.428 3.692 4.120 -0.000 0.000 0.253 9 V C 2.506 178.532 176.094 -0.113 0.000 1.061 9 V CA 3.095 65.352 62.300 -0.072 0.000 1.035 9 V CB -0.970 30.817 31.823 -0.059 0.000 0.653 9 V HN 0.566 nan 8.190 nan 0.000 0.454 10 R N 0.171 120.575 120.500 -0.161 0.000 2.122 10 R HA -0.282 4.058 4.340 -0.000 0.000 0.236 10 R C 2.601 178.672 176.300 -0.382 0.000 1.129 10 R CA 2.593 58.516 56.100 -0.295 0.000 0.925 10 R CB -0.525 29.572 30.300 -0.338 0.000 0.850 10 R HN 0.535 nan 8.270 nan 0.000 0.431 11 R N 0.363 120.682 120.500 -0.302 0.000 2.140 11 R HA -0.222 4.118 4.340 -0.000 0.000 0.250 11 R C 2.346 178.578 176.300 -0.113 0.000 1.150 11 R CA 2.257 58.227 56.100 -0.216 0.000 0.966 11 R CB -0.253 29.973 30.300 -0.123 0.000 0.869 11 R HN 0.327 nan 8.270 nan 0.000 0.445 12 R N 0.260 120.705 120.500 -0.091 0.000 2.073 12 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 12 R C 2.463 178.746 176.300 -0.029 0.000 1.134 12 R CA 1.902 57.975 56.100 -0.045 0.000 0.952 12 R CB -0.183 30.093 30.300 -0.039 0.000 0.850 12 R HN 0.267 nan 8.270 nan 0.000 0.433 13 K N -0.523 119.846 120.400 -0.052 0.000 2.113 13 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 13 K C 1.959 178.572 176.600 0.022 0.000 1.047 13 K CA 1.465 57.742 56.287 -0.018 0.000 0.928 13 K CB -0.204 32.274 32.500 -0.036 0.000 0.716 13 K HN 0.475 nan 8.250 nan 0.000 0.446 14 H N 0.772 119.694 119.070 -0.248 0.000 2.256 14 H HA -0.115 4.441 4.556 -0.000 0.000 0.301 14 H C 2.343 177.642 175.328 -0.048 0.000 1.062 14 H CA 1.637 57.507 56.048 -0.297 0.000 1.283 14 H CB 0.049 29.578 29.762 -0.388 0.000 1.379 14 H HN 0.179 nan 8.280 nan 0.000 0.493 15 K N 1.763 122.226 120.400 0.106 0.000 2.218 15 K HA -0.208 4.112 4.320 -0.000 0.000 0.205 15 K C 2.082 178.711 176.600 0.049 0.000 1.046 15 K CA 1.875 58.202 56.287 0.067 0.000 0.933 15 K CB -0.064 32.459 32.500 0.037 0.000 0.728 15 K HN 0.184 nan 8.250 nan 0.000 0.454 16 K N 1.426 121.852 120.400 0.042 0.000 1.969 16 K HA -0.158 4.162 4.320 -0.000 0.000 0.216 16 K C 2.127 178.752 176.600 0.042 0.000 1.048 16 K CA 1.919 58.225 56.287 0.032 0.000 0.948 16 K CB -0.218 32.298 32.500 0.026 0.000 0.726 16 K HN 0.249 nan 8.250 nan 0.000 0.442 17 I N 1.627 122.238 120.570 0.068 0.000 2.286 17 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 17 I C 2.541 178.698 176.117 0.067 0.000 1.115 17 I CA 0.783 62.127 61.300 0.074 0.000 1.392 17 I CB -0.201 37.877 38.000 0.130 0.000 1.065 17 I HN 0.377 nan 8.210 nan 0.000 0.418 18 L N 1.077 122.359 121.223 0.099 0.000 2.081 18 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 18 L C 2.406 179.286 176.870 0.017 0.000 1.080 18 L CA 1.844 56.730 54.840 0.077 0.000 0.754 18 L CB -0.273 41.846 42.059 0.099 0.000 0.893 18 L HN 0.148 nan 8.230 nan 0.000 0.433 19 K N -0.740 119.664 120.400 0.007 0.000 2.186 19 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 19 K C 1.930 178.497 176.600 -0.054 0.000 1.052 19 K CA 0.491 56.763 56.287 -0.025 0.000 0.965 19 K CB -0.067 32.425 32.500 -0.014 0.000 0.746 19 K HN 0.205 nan 8.250 nan 0.000 0.457 20 L N 0.694 121.897 121.223 -0.033 0.000 2.261 20 L HA -0.125 4.215 4.340 -0.000 0.000 0.216 20 L C 1.960 178.772 176.870 -0.098 0.000 1.114 20 L CA 1.542 56.357 54.840 -0.042 0.000 0.777 20 L CB -1.006 41.048 42.059 -0.007 0.000 0.910 20 L HN 0.166 nan 8.230 nan 0.000 0.440 21 A N -2.095 120.649 122.820 -0.127 0.000 2.390 21 A HA 0.054 4.374 4.320 -0.000 0.000 0.232 21 A C 0.920 178.188 177.584 -0.526 0.000 1.233 21 A CA -0.220 51.635 52.037 -0.302 0.000 0.907 21 A CB 0.107 19.142 19.000 0.059 0.000 0.967 21 A HN -0.010 nan 8.150 nan 0.000 0.512 22 K N 0.630 120.864 120.400 -0.278 0.000 2.466 22 K HA 0.251 4.571 4.320 -0.000 0.000 0.278 22 K C 1.023 177.444 176.600 -0.298 0.000 1.048 22 K CA 1.168 57.325 56.287 -0.217 0.000 1.088 22 K CB 0.276 32.704 32.500 -0.120 0.000 0.884 22 K HN 0.729 nan 8.250 nan 0.000 0.478 23 G N 2.779 111.435 108.800 -0.240 0.000 2.421 23 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.188 23 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.188 23 G C 0.387 175.256 174.900 -0.052 0.000 1.001 23 G CA -0.468 44.528 45.100 -0.172 0.000 0.693 23 G HN 0.537 nan 8.290 nan 0.000 0.479 24 Y N -0.848 119.478 120.300 0.042 0.000 2.926 24 Y HA 0.451 5.001 4.550 -0.000 0.000 0.506 24 Y C 1.378 177.362 175.900 0.140 0.000 1.476 24 Y CA -0.291 57.871 58.100 0.104 0.000 2.159 24 Y CB 0.259 38.781 38.460 0.104 0.000 1.794 24 Y HN 0.185 nan 8.280 nan 0.000 0.668 25 W N 0.466 121.888 121.300 0.202 0.000 2.497 25 W HA 0.314 4.974 4.660 -0.000 0.000 0.359 25 W C 0.843 177.404 176.519 0.070 0.000 1.131 25 W CA -0.101 57.301 57.345 0.094 0.000 1.280 25 W CB 0.883 30.376 29.460 0.055 0.000 1.319 25 W HN 0.716 nan 8.180 nan 0.000 0.626 26 G N 2.440 111.175 108.800 -0.109 0.000 3.725 26 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.331 26 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.331 26 G C 1.024 175.979 174.900 0.091 0.000 0.871 26 G CA 1.994 47.103 45.100 0.015 0.000 0.725 26 G HN 0.610 nan 8.290 nan 0.000 1.346 27 L N 0.304 121.605 121.223 0.131 0.000 2.362 27 L HA 0.055 4.395 4.340 -0.000 0.000 0.219 27 L C 2.898 179.828 176.870 0.100 0.000 1.134 27 L CA 1.046 55.941 54.840 0.092 0.000 0.807 27 L CB -0.393 41.713 42.059 0.079 0.000 0.927 27 L HN 0.418 nan 8.230 nan 0.000 0.447 28 R N 0.608 121.202 120.500 0.157 0.000 2.341 28 R HA -0.117 4.223 4.340 -0.000 0.000 0.213 28 R C 1.154 177.573 176.300 0.199 0.000 1.082 28 R CA 1.296 57.491 56.100 0.158 0.000 1.017 28 R CB 0.138 30.559 30.300 0.201 0.000 0.860 28 R HN 0.393 nan 8.270 nan 0.000 0.473 29 S N -1.526 114.271 115.700 0.162 0.000 3.025 29 S HA 0.281 4.751 4.470 -0.000 0.000 0.251 29 S C 0.121 174.752 174.600 0.052 0.000 0.954 29 S CA -0.862 57.413 58.200 0.124 0.000 1.092 29 S CB 0.635 63.906 63.200 0.118 0.000 1.079 29 S HN 0.054 nan 8.310 nan 0.000 0.543 30 K N 1.107 121.538 120.400 0.052 0.000 2.703 30 K HA 0.243 4.563 4.320 -0.000 0.000 0.196 30 K C 0.614 177.247 176.600 0.055 0.000 1.457 30 K CA 0.772 57.084 56.287 0.042 0.000 1.115 30 K CB -0.289 32.230 32.500 0.033 0.000 1.661 30 K HN 0.472 nan 8.250 nan 0.000 0.552 31 S N 2.644 118.373 115.700 0.047 0.000 2.516 31 S HA 0.033 4.503 4.470 -0.000 0.000 0.282 31 S C 1.269 175.883 174.600 0.023 0.000 1.286 31 S CA -0.532 57.695 58.200 0.045 0.000 1.066 31 S CB 0.074 63.284 63.200 0.016 0.000 0.884 31 S HN 0.219 nan 8.310 nan 0.000 0.491 32 F N 5.638 125.547 119.950 -0.067 0.000 2.063 32 F HA -0.286 4.241 4.527 -0.000 0.000 0.298 32 F C 2.277 177.977 175.800 -0.167 0.000 1.105 32 F CA 2.412 60.289 58.000 -0.204 0.000 1.215 32 F CB -0.530 38.146 39.000 -0.539 0.000 0.972 32 F HN 0.852 nan 8.300 nan 0.000 0.483 33 R N 0.225 120.314 120.500 -0.684 0.000 2.066 33 R HA -0.016 4.324 4.340 -0.000 0.000 0.224 33 R C 2.006 178.037 176.300 -0.450 0.000 1.122 33 R CA 0.855 56.389 56.100 -0.944 0.000 0.974 33 R CB -0.846 29.136 30.300 -0.529 0.000 0.871 33 R HN 0.159 nan 8.270 nan 0.000 0.435 34 K N 1.396 121.668 120.400 -0.214 0.000 2.127 34 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 34 K C 2.225 178.762 176.600 -0.106 0.000 1.047 34 K CA 1.752 57.975 56.287 -0.106 0.000 0.927 34 K CB -0.521 31.962 32.500 -0.028 0.000 0.716 34 K HN 0.367 nan 8.250 nan 0.000 0.450 35 A N 1.528 124.276 122.820 -0.119 0.000 1.883 35 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 35 A C 2.326 179.824 177.584 -0.143 0.000 1.186 35 A CA 1.786 53.801 52.037 -0.038 0.000 0.624 35 A CB -0.540 18.457 19.000 -0.005 0.000 0.822 35 A HN 0.300 nan 8.150 nan 0.000 0.444 36 R N -0.208 120.085 120.500 -0.344 0.000 2.115 36 R HA -0.224 4.116 4.340 -0.000 0.000 0.239 36 R C 2.180 178.205 176.300 -0.459 0.000 1.133 36 R CA 2.143 57.933 56.100 -0.517 0.000 0.935 36 R CB -0.407 29.526 30.300 -0.610 0.000 0.853 36 R HN 0.723 nan 8.270 nan 0.000 0.433 37 E N -0.862 119.291 120.200 -0.079 0.000 2.086 37 E HA -0.222 4.128 4.350 -0.000 0.000 0.200 37 E C 1.937 178.580 176.600 0.072 0.000 1.012 37 E CA 2.161 58.688 56.400 0.212 0.000 0.812 37 E CB -0.210 29.548 29.700 0.097 0.000 0.743 37 E HN 0.489 nan 8.360 nan 0.000 0.453 38 T N 1.850 116.376 114.554 -0.047 0.000 2.684 38 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 38 T C 2.043 176.688 174.700 -0.093 0.000 1.036 38 T CA 1.114 63.144 62.100 -0.117 0.000 1.148 38 T CB -0.349 68.384 68.868 -0.225 0.000 0.863 38 T HN 0.095 nan 8.240 nan 0.000 0.436 39 L N -0.460 120.714 121.223 -0.082 0.000 2.046 39 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 39 L C 2.399 179.232 176.870 -0.061 0.000 1.077 39 L CA 1.374 56.178 54.840 -0.061 0.000 0.747 39 L CB -0.765 41.211 42.059 -0.139 0.000 0.896 39 L HN 0.211 nan 8.230 nan 0.000 0.432 40 F N 0.171 120.108 119.950 -0.022 0.000 2.043 40 F HA -0.360 4.167 4.527 -0.000 0.000 0.297 40 F C 2.691 178.444 175.800 -0.078 0.000 1.118 40 F CA 1.252 59.226 58.000 -0.044 0.000 1.202 40 F CB -0.519 38.445 39.000 -0.061 0.000 0.965 40 F HN 0.074 nan 8.300 nan 0.000 0.482 41 A N 0.077 122.947 122.820 0.084 0.000 1.845 41 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 41 A C 2.354 179.848 177.584 -0.151 0.000 1.195 41 A CA 1.898 53.853 52.037 -0.136 0.000 0.616 41 A CB -1.476 17.420 19.000 -0.172 0.000 0.832 41 A HN 0.360 nan 8.150 nan 0.000 0.443 42 A N -0.488 122.358 122.820 0.042 0.000 1.903 42 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 42 A C 2.508 180.203 177.584 0.185 0.000 1.191 42 A CA 2.430 54.594 52.037 0.213 0.000 0.638 42 A CB -1.674 17.426 19.000 0.167 0.000 0.823 42 A HN 0.956 nan 8.150 nan 0.000 0.451 43 G N -0.333 108.536 108.800 0.115 0.000 2.505 43 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.220 43 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.220 43 G C 1.515 176.490 174.900 0.125 0.000 1.145 43 G CA 1.200 46.367 45.100 0.113 0.000 0.761 43 G HN 0.579 nan 8.290 nan 0.000 0.571 44 N N -0.344 118.397 118.700 0.070 0.000 2.171 44 N HA -0.050 4.690 4.740 -0.000 0.000 0.184 44 N C 1.968 177.556 175.510 0.130 0.000 1.021 44 N CA 0.746 53.834 53.050 0.065 0.000 0.854 44 N CB -0.354 38.102 38.487 -0.050 0.000 0.994 44 N HN 0.528 nan 8.380 nan 0.000 0.426 45 Y N 1.711 122.086 120.300 0.126 0.000 2.102 45 Y HA -0.302 4.248 4.550 -0.000 0.000 0.280 45 Y C 2.596 178.660 175.900 0.274 0.000 1.178 45 Y CA 1.039 59.247 58.100 0.179 0.000 1.146 45 Y CB -0.161 38.465 38.460 0.276 0.000 0.968 45 Y HN 0.095 nan 8.280 nan 0.000 0.504 46 A N -0.313 122.750 122.820 0.404 0.000 1.892 46 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 46 A C 1.971 179.716 177.584 0.269 0.000 1.188 46 A CA 1.993 54.213 52.037 0.304 0.000 0.631 46 A CB -1.433 17.704 19.000 0.228 0.000 0.822 46 A HN 0.632 nan 8.150 nan 0.000 0.447 47 Y N 0.549 120.917 120.300 0.112 0.000 2.181 47 Y HA -0.085 4.465 4.550 -0.000 0.000 0.288 47 Y C 2.665 178.591 175.900 0.044 0.000 1.146 47 Y CA 1.173 59.312 58.100 0.066 0.000 1.164 47 Y CB -0.678 37.806 38.460 0.040 0.000 0.982 47 Y HN 0.308 nan 8.280 nan 0.000 0.515 48 A N -0.632 122.144 122.820 -0.073 0.000 1.872 48 A HA -0.163 4.157 4.320 -0.000 0.000 0.214 48 A C 1.991 179.462 177.584 -0.189 0.000 1.187 48 A CA 1.576 53.478 52.037 -0.226 0.000 0.614 48 A CB -1.065 17.822 19.000 -0.188 0.000 0.826 48 A HN 0.632 nan 8.150 nan 0.000 0.442 49 H N -0.818 118.264 119.070 0.020 0.000 2.518 49 H HA -0.035 4.521 4.556 -0.000 0.000 0.289 49 H C 2.170 177.493 175.328 -0.008 0.000 1.051 49 H CA 1.413 57.466 56.048 0.007 0.000 1.280 49 H CB -0.054 29.726 29.762 0.030 0.000 1.380 49 H HN 0.501 nan 8.280 nan 0.000 0.566 50 R N 0.849 121.394 120.500 0.074 0.000 2.057 50 R HA -0.071 4.269 4.340 -0.000 0.000 0.229 50 R C 1.983 178.273 176.300 -0.017 0.000 1.136 50 R CA 0.870 56.994 56.100 0.040 0.000 0.952 50 R CB 0.282 30.607 30.300 0.041 0.000 0.848 50 R HN 0.005 nan 8.270 nan 0.000 0.430 51 K N 0.372 120.704 120.400 -0.113 0.000 2.283 51 K HA -0.060 4.260 4.320 -0.000 0.000 0.202 51 K C 1.944 178.508 176.600 -0.061 0.000 1.048 51 K CA 0.766 56.987 56.287 -0.110 0.000 0.948 51 K CB -0.063 32.317 32.500 -0.199 0.000 0.742 51 K HN 0.133 nan 8.250 nan 0.000 0.458 52 R N 0.730 121.205 120.500 -0.042 0.000 2.073 52 R HA -0.007 4.333 4.340 -0.000 0.000 0.229 52 R C 2.247 178.555 176.300 0.014 0.000 1.120 52 R CA 0.818 56.911 56.100 -0.011 0.000 0.967 52 R CB -0.379 29.940 30.300 0.032 0.000 0.862 52 R HN 0.206 nan 8.270 nan 0.000 0.436 53 R N 1.077 121.609 120.500 0.053 0.000 2.139 53 R HA -0.185 4.155 4.340 -0.000 0.000 0.243 53 R C 1.699 178.076 176.300 0.127 0.000 1.145 53 R CA 1.765 57.928 56.100 0.105 0.000 0.976 53 R CB 0.093 30.467 30.300 0.123 0.000 0.866 53 R HN -0.037 nan 8.270 nan 0.000 0.449 54 K N 0.105 120.537 120.400 0.053 0.000 1.973 54 K HA -0.075 4.245 4.320 -0.000 0.000 0.210 54 K C 2.049 178.639 176.600 -0.017 0.000 1.045 54 K CA 1.833 58.136 56.287 0.028 0.000 0.937 54 K CB -0.233 32.277 32.500 0.016 0.000 0.721 54 K HN 0.150 nan 8.250 nan 0.000 0.438 55 R N 1.078 121.560 120.500 -0.031 0.000 2.133 55 R HA -0.189 4.151 4.340 -0.000 0.000 0.247 55 R C 1.791 178.021 176.300 -0.117 0.000 1.151 55 R CA 1.690 57.754 56.100 -0.060 0.000 0.971 55 R CB -0.654 29.614 30.300 -0.053 0.000 0.866 55 R HN 0.317 nan 8.270 nan 0.000 0.447 56 D N 0.465 120.789 120.400 -0.128 0.000 2.137 56 D HA -0.188 4.452 4.640 -0.000 0.000 0.193 56 D C 1.829 177.879 176.300 -0.417 0.000 0.993 56 D CA 1.515 55.362 54.000 -0.254 0.000 0.846 56 D CB -0.470 40.161 40.800 -0.282 0.000 0.990 56 D HN 0.123 nan 8.370 nan 0.000 0.448 57 F N 1.292 120.922 119.950 -0.534 0.000 2.202 57 F HA -0.106 4.421 4.527 0.000 0.000 0.301 57 F C 2.574 177.620 175.800 -1.257 0.000 1.082 57 F CA 0.912 58.249 58.000 -1.104 0.000 1.313 57 F CB -0.252 37.901 39.000 -1.412 0.000 1.024 57 F HN -0.125 nan 8.300 nan 0.000 0.495 58 R N 0.338 120.540 120.500 -0.498 0.000 2.132 58 R HA -0.215 4.125 4.340 -0.000 0.000 0.233 58 R C 2.308 178.570 176.300 -0.063 0.000 1.125 58 R CA 2.186 58.203 56.100 -0.138 0.000 0.914 58 R CB -0.590 29.692 30.300 -0.030 0.000 0.845 58 R HN 0.246 nan 8.270 nan 0.000 0.431 59 R N 0.658 121.084 120.500 -0.124 0.000 2.073 59 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 59 R C 2.552 178.783 176.300 -0.114 0.000 1.134 59 R CA 1.337 57.372 56.100 -0.109 0.000 0.952 59 R CB -0.767 29.460 30.300 -0.121 0.000 0.850 59 R HN 0.243 nan 8.270 nan 0.000 0.433 60 L N 0.456 121.544 121.223 -0.225 0.000 2.030 60 L HA -0.280 4.060 4.340 -0.000 0.000 0.222 60 L C 2.084 178.936 176.870 -0.030 0.000 1.082 60 L CA 1.691 56.395 54.840 -0.228 0.000 0.785 60 L CB -0.321 41.453 42.059 -0.475 0.000 0.895 60 L HN 0.322 nan 8.230 nan 0.000 0.439 61 W N -0.104 121.218 121.300 0.036 0.000 2.354 61 W HA -0.221 4.439 4.660 0.000 0.000 0.315 61 W C 2.531 179.076 176.519 0.043 0.000 1.206 61 W CA 0.628 58.013 57.345 0.066 0.000 1.290 61 W CB -1.026 28.497 29.460 0.105 0.000 1.152 61 W HN 0.191 nan 8.180 nan 0.000 0.489 62 I N 0.390 121.104 120.570 0.240 0.000 2.300 62 I HA -0.266 3.904 4.170 -0.000 0.000 0.252 62 I C 2.146 178.274 176.117 0.019 0.000 1.119 62 I CA 1.188 62.522 61.300 0.057 0.000 1.384 62 I CB -1.929 35.946 38.000 -0.210 0.000 1.062 62 I HN -0.146 nan 8.210 nan 0.000 0.426 63 V N 1.312 121.236 119.914 0.018 0.000 2.255 63 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 63 V C 2.735 178.868 176.094 0.066 0.000 1.051 63 V CA 1.678 63.987 62.300 0.014 0.000 1.018 63 V CB -0.794 31.023 31.823 -0.010 0.000 0.641 63 V HN 0.351 nan 8.190 nan 0.000 0.445 64 R N 0.171 120.730 120.500 0.098 0.000 2.082 64 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 64 R C 2.254 178.625 176.300 0.117 0.000 1.136 64 R CA 2.030 58.187 56.100 0.095 0.000 0.935 64 R CB -0.958 29.416 30.300 0.123 0.000 0.842 64 R HN 0.482 nan 8.270 nan 0.000 0.430 65 I N 1.442 122.133 120.570 0.201 0.000 2.127 65 I HA -0.325 3.845 4.170 -0.000 0.000 0.241 65 I C 2.435 178.804 176.117 0.420 0.000 1.075 65 I CA 1.463 62.968 61.300 0.341 0.000 1.334 65 I CB -0.639 37.607 38.000 0.410 0.000 1.040 65 I HN 0.159 nan 8.210 nan 0.000 0.405 66 N N 1.509 120.418 118.700 0.349 0.000 2.021 66 N HA -0.218 4.522 4.740 -0.000 0.000 0.198 66 N C 1.795 177.456 175.510 0.252 0.000 1.041 66 N CA 2.323 55.573 53.050 0.332 0.000 0.862 66 N CB -0.326 38.254 38.487 0.155 0.000 1.048 66 N HN 0.381 nan 8.380 nan 0.000 0.427 67 A N -0.074 122.842 122.820 0.159 0.000 2.070 67 A HA 0.122 4.442 4.320 -0.000 0.000 0.220 67 A C 2.276 179.933 177.584 0.121 0.000 1.159 67 A CA 1.827 53.931 52.037 0.113 0.000 0.656 67 A CB -0.835 18.203 19.000 0.064 0.000 0.800 67 A HN 0.490 nan 8.150 nan 0.000 0.453 68 A N -0.059 122.845 122.820 0.141 0.000 1.825 68 A HA -0.180 4.140 4.320 -0.000 0.000 0.214 68 A C 2.461 180.239 177.584 0.324 0.000 1.206 68 A CA 1.730 53.811 52.037 0.074 0.000 0.609 68 A CB -1.564 17.289 19.000 -0.244 0.000 0.851 68 A HN 1.238 nan 8.150 nan 0.000 0.445 69 C N -0.744 118.861 119.300 0.508 0.000 2.419 69 C HA 0.052 4.512 4.460 -0.000 0.000 0.281 69 C C 2.593 177.731 174.990 0.248 0.000 1.336 69 C CA 1.090 60.318 59.018 0.351 0.000 1.770 69 C CB -1.624 26.141 27.740 0.043 0.000 1.929 69 C HN 0.618 nan 8.230 nan 0.000 0.509 70 R N 0.836 121.476 120.500 0.233 0.000 2.120 70 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 70 R C 2.551 178.925 176.300 0.122 0.000 1.123 70 R CA 1.782 57.977 56.100 0.158 0.000 0.975 70 R CB -0.466 29.918 30.300 0.140 0.000 0.866 70 R HN 0.770 nan 8.270 nan 0.000 0.446 71 Q N -0.860 119.020 119.800 0.133 0.000 2.224 71 Q HA -0.156 4.184 4.340 -0.000 0.000 0.203 71 Q C 1.172 177.161 176.000 -0.018 0.000 0.970 71 Q CA 1.186 57.014 55.803 0.042 0.000 0.865 71 Q CB 0.162 28.904 28.738 0.007 0.000 0.922 71 Q HN 0.592 nan 8.270 nan 0.000 0.445 72 H N -1.443 117.653 119.070 0.044 0.000 2.548 72 H HA 0.148 4.704 4.556 -0.000 0.000 0.268 72 H C 0.355 175.682 175.328 -0.002 0.000 0.975 72 H CA 0.744 56.802 56.048 0.016 0.000 1.195 72 H CB 0.705 30.466 29.762 -0.001 0.000 1.397 72 H HN 0.404 nan 8.280 nan 0.000 0.572 73 G N 1.197 110.064 108.800 0.111 0.000 2.956 73 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.263 73 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.263 73 G C -0.375 174.557 174.900 0.054 0.000 1.090 73 G CA 0.172 45.311 45.100 0.065 0.000 1.185 73 G HN 0.502 nan 8.290 nan 0.000 0.566 74 L N -2.859 118.404 121.223 0.067 0.000 3.075 74 L HA 0.641 4.981 4.340 -0.000 0.000 0.274 74 L C -0.644 176.291 176.870 0.109 0.000 1.006 74 L CA -1.640 53.237 54.840 0.062 0.000 0.972 74 L CB 0.495 42.566 42.059 0.019 0.000 1.515 74 L HN 0.074 nan 8.230 nan 0.000 0.402 75 N N 0.278 119.049 118.700 0.118 0.000 2.467 75 N HA 0.130 4.870 4.740 -0.000 0.000 0.262 75 N C 0.132 175.797 175.510 0.258 0.000 1.234 75 N CA 0.069 53.222 53.050 0.171 0.000 0.952 75 N CB 0.992 39.561 38.487 0.136 0.000 1.158 75 N HN 0.877 nan 8.380 nan 0.000 0.463 76 Y N 1.738 122.148 120.300 0.183 0.000 2.200 76 Y HA -0.255 4.295 4.550 -0.000 0.000 0.290 76 Y C 2.421 178.428 175.900 0.179 0.000 1.137 76 Y CA 2.228 60.461 58.100 0.222 0.000 1.163 76 Y CB -0.215 38.338 38.460 0.156 0.000 0.988 76 Y HN 0.636 nan 8.280 nan 0.000 0.518 77 S N -1.105 114.732 115.700 0.229 0.000 2.383 77 S HA -0.220 4.250 4.470 -0.000 0.000 0.229 77 S C 1.857 176.490 174.600 0.055 0.000 1.030 77 S CA 1.731 59.991 58.200 0.101 0.000 1.002 77 S CB -1.256 62.029 63.200 0.142 0.000 0.829 77 S HN 0.546 nan 8.310 nan 0.000 0.467 78 T N 2.350 116.962 114.554 0.098 0.000 2.701 78 T HA -0.003 4.347 4.350 -0.000 0.000 0.263 78 T C 1.338 176.136 174.700 0.164 0.000 1.040 78 T CA 1.216 63.383 62.100 0.111 0.000 1.147 78 T CB -0.664 68.259 68.868 0.091 0.000 0.865 78 T HN 0.340 nan 8.240 nan 0.000 0.426 79 F N 2.227 122.142 119.950 -0.057 0.000 2.024 79 F HA -0.187 4.340 4.527 -0.000 0.000 0.296 79 F C 2.042 177.742 175.800 -0.167 0.000 1.137 79 F CA 0.954 58.885 58.000 -0.115 0.000 1.200 79 F CB -1.188 37.739 39.000 -0.122 0.000 0.954 79 F HN 0.020 nan 8.300 nan 0.000 0.497 80 I N 0.449 120.912 120.570 -0.179 0.000 2.151 80 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 80 I C 2.538 178.591 176.117 -0.106 0.000 1.080 80 I CA 2.059 63.155 61.300 -0.341 0.000 1.339 80 I CB -1.384 36.297 38.000 -0.532 0.000 1.039 80 I HN 0.370 nan 8.210 nan 0.000 0.409 81 H N 0.469 119.479 119.070 -0.099 0.000 2.321 81 H HA -0.180 4.376 4.556 -0.000 0.000 0.295 81 H C 2.285 177.598 175.328 -0.025 0.000 1.102 81 H CA 2.118 58.138 56.048 -0.047 0.000 1.266 81 H CB -0.746 29.003 29.762 -0.021 0.000 1.363 81 H HN 0.307 nan 8.280 nan 0.000 0.492 82 G N 0.118 108.875 108.800 -0.072 0.000 2.440 82 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 82 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 82 G C 1.513 176.340 174.900 -0.122 0.000 1.154 82 G CA 1.059 46.093 45.100 -0.111 0.000 0.767 82 G HN 0.333 nan 8.290 nan 0.000 0.552 83 L N 0.527 121.706 121.223 -0.073 0.000 1.988 83 L HA 0.091 4.431 4.340 -0.000 0.000 0.207 83 L C 2.614 179.411 176.870 -0.122 0.000 1.071 83 L CA 1.719 56.505 54.840 -0.089 0.000 0.744 83 L CB -0.842 41.146 42.059 -0.119 0.000 0.893 83 L HN 0.106 nan 8.230 nan 0.000 0.433 84 K N -0.510 119.806 120.400 -0.140 0.000 2.211 84 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 84 K C 2.096 178.609 176.600 -0.144 0.000 1.047 84 K CA 1.243 57.457 56.287 -0.122 0.000 0.935 84 K CB -0.004 32.439 32.500 -0.095 0.000 0.728 84 K HN -0.044 nan 8.250 nan 0.000 0.452 85 K N -0.680 119.583 120.400 -0.227 0.000 2.166 85 K HA 0.178 4.498 4.320 -0.000 0.000 0.201 85 K C 1.566 178.082 176.600 -0.141 0.000 1.052 85 K CA 0.974 57.123 56.287 -0.230 0.000 0.969 85 K CB 0.060 32.311 32.500 -0.415 0.000 0.761 85 K HN 0.139 nan 8.250 nan 0.000 0.459 86 A N 0.440 123.185 122.820 -0.125 0.000 2.239 86 A HA 0.149 4.469 4.320 -0.000 0.000 0.209 86 A C 0.890 178.433 177.584 -0.068 0.000 1.171 86 A CA 0.932 52.919 52.037 -0.084 0.000 0.768 86 A CB -0.605 18.351 19.000 -0.073 0.000 0.790 86 A HN 0.352 nan 8.150 nan 0.000 0.478 87 G N 0.392 109.148 108.800 -0.074 0.000 2.370 87 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.295 87 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.295 87 G C -0.085 174.784 174.900 -0.053 0.000 1.045 87 G CA 0.416 45.481 45.100 -0.058 0.000 1.199 87 G HN 1.563 nan 8.290 nan 0.000 0.513 88 I N -2.956 117.578 120.570 -0.060 0.000 2.595 88 I HA 0.468 4.638 4.170 -0.000 0.000 0.276 88 I C 0.662 176.741 176.117 -0.063 0.000 1.109 88 I CA -0.869 60.397 61.300 -0.056 0.000 1.084 88 I CB 1.412 39.378 38.000 -0.056 0.000 1.206 88 I HN 0.180 nan 8.210 nan 0.000 0.486 89 E N 3.372 123.540 120.200 -0.053 0.000 2.333 89 E HA -0.149 4.201 4.350 -0.000 0.000 0.198 89 E C 1.828 178.393 176.600 -0.059 0.000 1.007 89 E CA 1.173 57.541 56.400 -0.053 0.000 0.845 89 E CB 0.456 30.133 29.700 -0.039 0.000 0.766 89 E HN 0.730 nan 8.360 nan 0.000 0.507 90 V N 2.028 121.910 119.914 -0.055 0.000 2.248 90 V HA -0.329 3.791 4.120 -0.000 0.000 0.254 90 V C 1.108 177.164 176.094 -0.064 0.000 1.050 90 V CA 2.640 64.909 62.300 -0.053 0.000 1.063 90 V CB -0.510 31.285 31.823 -0.046 0.000 0.688 90 V HN 0.443 nan 8.190 nan 0.000 0.474 91 D N 0.929 121.285 120.400 -0.074 0.000 2.598 91 D HA 0.062 4.702 4.640 -0.000 0.000 0.231 91 D C 0.407 176.643 176.300 -0.106 0.000 1.127 91 D CA -0.204 53.746 54.000 -0.083 0.000 1.126 91 D CB -0.842 39.906 40.800 -0.086 0.000 1.124 91 D HN 0.718 nan 8.370 nan 0.000 0.485 92 R N 1.164 121.604 120.500 -0.101 0.000 2.537 92 R HA 0.020 4.360 4.340 -0.000 0.000 0.281 92 R C 1.310 177.522 176.300 -0.147 0.000 0.988 92 R CA -0.019 56.018 56.100 -0.105 0.000 1.077 92 R CB 0.207 30.442 30.300 -0.108 0.000 0.932 92 R HN 0.047 nan 8.270 nan 0.000 0.409 93 K N 1.786 122.139 120.400 -0.079 0.000 2.117 93 K HA -0.399 3.921 4.320 -0.000 0.000 0.215 93 K C 1.702 178.137 176.600 -0.275 0.000 1.053 93 K CA 2.233 58.506 56.287 -0.023 0.000 0.935 93 K CB -0.383 32.238 32.500 0.202 0.000 0.719 93 K HN 0.775 nan 8.250 nan 0.000 0.460 94 N N 1.609 119.860 118.700 -0.748 0.000 2.011 94 N HA -0.207 4.533 4.740 -0.000 0.000 0.199 94 N C 1.370 176.381 175.510 -0.832 0.000 1.047 94 N CA 1.710 53.746 53.050 -1.690 0.000 0.863 94 N CB -0.305 37.214 38.487 -1.613 0.000 1.056 94 N HN 0.189 nan 8.380 nan 0.000 0.427 95 L N 0.672 121.626 121.223 -0.448 0.000 2.711 95 L HA 0.097 4.437 4.340 -0.000 0.000 0.242 95 L C 1.836 178.644 176.870 -0.102 0.000 1.153 95 L CA 0.149 54.850 54.840 -0.231 0.000 0.898 95 L CB -0.326 41.641 42.059 -0.153 0.000 1.044 95 L HN 0.193 nan 8.230 nan 0.000 0.437 96 A N 0.064 122.829 122.820 -0.091 0.000 2.235 96 A HA -0.127 4.193 4.320 -0.000 0.000 0.208 96 A C 1.866 179.522 177.584 0.120 0.000 1.172 96 A CA 0.792 52.898 52.037 0.116 0.000 0.786 96 A CB -0.344 18.753 19.000 0.162 0.000 0.804 96 A HN 0.568 nan 8.150 nan 0.000 0.479 97 D N 0.802 121.198 120.400 -0.006 0.000 2.389 97 D HA -0.186 4.454 4.640 -0.000 0.000 0.221 97 D C 1.363 177.660 176.300 -0.005 0.000 0.974 97 D CA 0.569 54.564 54.000 -0.007 0.000 0.923 97 D CB -0.641 40.149 40.800 -0.016 0.000 0.892 97 D HN 0.532 nan 8.370 nan 0.000 0.518 98 L N 0.181 121.443 121.223 0.065 0.000 2.263 98 L HA -0.177 4.163 4.340 -0.000 0.000 0.216 98 L C 2.722 179.595 176.870 0.004 0.000 1.111 98 L CA 1.097 55.999 54.840 0.103 0.000 0.773 98 L CB -0.723 41.488 42.059 0.253 0.000 0.906 98 L HN 0.079 nan 8.230 nan 0.000 0.439 99 A N -0.312 122.350 122.820 -0.264 0.000 2.131 99 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 99 A C 2.190 179.672 177.584 -0.170 0.000 1.158 99 A CA 1.811 53.560 52.037 -0.479 0.000 0.665 99 A CB -0.395 18.153 19.000 -0.753 0.000 0.795 99 A HN 0.293 nan 8.150 nan 0.000 0.460 100 V N -1.165 118.698 119.914 -0.086 0.000 2.788 100 V HA 0.096 4.216 4.120 -0.000 0.000 0.241 100 V C 0.940 177.032 176.094 -0.004 0.000 1.083 100 V CA 0.496 62.777 62.300 -0.032 0.000 1.103 100 V CB -0.344 31.472 31.823 -0.012 0.000 0.800 100 V HN 0.399 nan 8.190 nan 0.000 0.476 101 R N 1.611 122.115 120.500 0.007 0.000 2.229 101 R HA 0.391 4.731 4.340 -0.000 0.000 0.332 101 R C -0.604 175.720 176.300 0.039 0.000 0.989 101 R CA -0.312 55.801 56.100 0.022 0.000 0.842 101 R CB 0.715 31.027 30.300 0.020 0.000 1.119 101 R HN 0.251 nan 8.270 nan 0.000 0.456 102 E N 1.942 122.167 120.200 0.041 0.000 2.252 102 E HA -0.135 4.215 4.350 -0.000 0.000 0.199 102 E C -1.878 174.775 176.600 0.088 0.000 1.352 102 E CA 0.183 56.616 56.400 0.055 0.000 0.682 102 E CB -1.014 28.717 29.700 0.052 0.000 1.142 102 E HN 0.569 nan 8.360 nan 0.000 0.367 103 P HA -0.225 nan 4.420 nan 0.000 0.217 103 P C 1.272 178.684 177.300 0.186 0.000 1.148 103 P CA 1.435 64.614 63.100 0.132 0.000 0.828 103 P CB 0.301 32.055 31.700 0.091 0.000 0.783 104 Q N -0.087 119.789 119.800 0.126 0.000 2.096 104 Q HA -0.107 4.233 4.340 -0.000 0.000 0.204 104 Q C 2.373 178.432 176.000 0.099 0.000 0.982 104 Q CA 1.337 57.205 55.803 0.109 0.000 0.850 104 Q CB -1.596 27.183 28.738 0.069 0.000 0.901 104 Q HN 0.092 nan 8.270 nan 0.000 0.422 105 V N 0.367 120.340 119.914 0.098 0.000 2.282 105 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 105 V C 1.884 178.031 176.094 0.090 0.000 1.057 105 V CA 1.993 64.340 62.300 0.078 0.000 1.032 105 V CB -0.633 31.238 31.823 0.080 0.000 0.645 105 V HN 0.326 nan 8.190 nan 0.000 0.447 106 F N 1.054 121.008 119.950 0.007 0.000 2.126 106 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 106 F C 2.276 177.999 175.800 -0.128 0.000 1.096 106 F CA 1.432 59.425 58.000 -0.012 0.000 1.255 106 F CB -0.532 38.484 39.000 0.027 0.000 0.997 106 F HN 0.082 nan 8.300 nan 0.000 0.479 107 A N 0.114 122.968 122.820 0.057 0.000 1.859 107 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 107 A C 2.197 179.675 177.584 -0.177 0.000 1.198 107 A CA 2.050 54.029 52.037 -0.097 0.000 0.629 107 A CB -1.109 17.978 19.000 0.145 0.000 0.830 107 A HN 0.511 nan 8.150 nan 0.000 0.446 108 E N -0.461 119.688 120.200 -0.085 0.000 2.118 108 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 108 E C 2.026 178.540 176.600 -0.144 0.000 0.992 108 E CA 1.217 57.564 56.400 -0.088 0.000 0.804 108 E CB -0.318 29.357 29.700 -0.043 0.000 0.741 108 E HN 0.643 nan 8.360 nan 0.000 0.458 109 L N 0.339 121.449 121.223 -0.189 0.000 2.042 109 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 109 L C 2.503 179.187 176.870 -0.311 0.000 1.076 109 L CA 0.799 55.512 54.840 -0.211 0.000 0.749 109 L CB -0.408 41.514 42.059 -0.227 0.000 0.893 109 L HN 0.044 nan 8.230 nan 0.000 0.432 110 V N -0.483 119.106 119.914 -0.542 0.000 2.295 110 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 110 V C 2.540 178.425 176.094 -0.348 0.000 1.049 110 V CA 1.635 63.542 62.300 -0.655 0.000 1.024 110 V CB -0.497 30.840 31.823 -0.809 0.000 0.648 110 V HN 0.436 nan 8.190 nan 0.000 0.447 111 E N 0.074 120.132 120.200 -0.238 0.000 2.038 111 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 111 E C 2.410 178.945 176.600 -0.110 0.000 1.000 111 E CA 1.056 57.377 56.400 -0.132 0.000 0.803 111 E CB -0.447 29.202 29.700 -0.085 0.000 0.750 111 E HN 0.411 nan 8.360 nan 0.000 0.448 112 R N 0.429 120.863 120.500 -0.109 0.000 2.117 112 R HA -0.102 4.238 4.340 -0.000 0.000 0.243 112 R C 2.210 178.465 176.300 -0.075 0.000 1.143 112 R CA 1.289 57.341 56.100 -0.080 0.000 0.968 112 R CB -0.785 29.472 30.300 -0.072 0.000 0.863 112 R HN 0.206 nan 8.270 nan 0.000 0.444 113 A N 1.434 124.196 122.820 -0.097 0.000 1.930 113 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 113 A C 2.048 179.595 177.584 -0.062 0.000 1.175 113 A CA 1.115 53.113 52.037 -0.065 0.000 0.627 113 A CB -0.181 18.780 19.000 -0.065 0.000 0.815 113 A HN 0.125 nan 8.150 nan 0.000 0.443 114 K N -0.004 120.343 120.400 -0.088 0.000 2.009 114 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 114 K C 2.175 178.756 176.600 -0.032 0.000 1.049 114 K CA 1.559 57.812 56.287 -0.057 0.000 0.929 114 K CB -0.701 31.761 32.500 -0.063 0.000 0.714 114 K HN 0.440 nan 8.250 nan 0.000 0.440 115 A N 1.174 123.971 122.820 -0.037 0.000 2.119 115 A HA 0.116 4.436 4.320 -0.000 0.000 0.216 115 A C 2.322 179.891 177.584 -0.026 0.000 1.152 115 A CA 1.322 53.343 52.037 -0.027 0.000 0.708 115 A CB -0.351 18.632 19.000 -0.028 0.000 0.805 115 A HN 0.306 nan 8.150 nan 0.000 0.460 116 A N -0.729 122.070 122.820 -0.035 0.000 1.851 116 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 116 A C 2.202 179.766 177.584 -0.034 0.000 1.195 116 A CA 1.833 53.844 52.037 -0.044 0.000 0.622 116 A CB -0.588 18.376 19.000 -0.061 0.000 0.831 116 A HN 0.437 nan 8.150 nan 0.000 0.444 117 Q N -0.343 119.451 119.800 -0.009 0.000 2.030 117 Q HA 0.105 4.445 4.340 -0.000 0.000 0.204 117 Q C 0.933 176.952 176.000 0.031 0.000 0.986 117 Q CA 1.731 57.558 55.803 0.039 0.000 0.843 117 Q CB -0.466 28.332 28.738 0.099 0.000 0.904 117 Q HN 0.785 nan 8.270 nan 0.000 0.420 118 G N 0.000 108.810 108.800 0.017 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 45.106 45.100 0.011 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925