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 2j1k_1_K DATA FIRST_RESID 16 DATA SEQUENCE FARSLSITTP EEMIEKAKGE TAYLPcKFTL SPEDQGPLDI EWLISPADNQ DATA SEQUENCE KVDQVIILYS GDKIYDDYYP DLKGRVHFTS NDLKSGDASI NVTNLQLSDI DATA SEQUENCE GTYQcKVKKA PGVANKKIHL VVL 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 16 F HA 0.000 nan 4.527 nan 0.000 0.279 16 F C 0.000 175.806 175.800 0.010 0.000 0.967 16 F CA 0.000 58.006 58.000 0.010 0.000 1.383 16 F CB 0.000 39.007 39.000 0.012 0.000 1.145 17 A N 1.818 124.792 122.820 0.256 0.000 2.326 17 A HA 0.787 5.107 4.320 -0.000 0.000 0.303 17 A C 0.930 178.550 177.584 0.061 0.000 1.164 17 A CA -0.221 51.890 52.037 0.122 0.000 0.929 17 A CB 1.002 20.061 19.000 0.099 0.000 1.363 17 A HN 0.869 nan 8.150 nan 0.000 0.498 18 R N -0.472 120.045 120.500 0.030 0.000 2.200 18 R HA 0.151 4.490 4.340 -0.000 0.000 0.208 18 R C 0.426 176.714 176.300 -0.020 0.000 1.033 18 R CA 1.125 57.223 56.100 -0.004 0.000 1.000 18 R CB -0.278 30.023 30.300 0.001 0.000 0.906 18 R HN 0.640 nan 8.270 nan 0.000 0.462 19 S N -0.280 115.418 115.700 -0.003 0.000 2.607 19 S HA 0.322 4.792 4.470 -0.000 0.000 0.273 19 S C -0.676 173.934 174.600 0.017 0.000 1.148 19 S CA -1.162 57.032 58.200 -0.010 0.000 0.833 19 S CB 1.534 64.727 63.200 -0.012 0.000 1.130 19 S HN 0.183 nan 8.310 nan 0.000 0.470 20 L N 2.910 124.140 121.223 0.012 0.000 2.513 20 L HA 0.473 4.813 4.340 -0.000 0.000 0.272 20 L C -0.035 176.856 176.870 0.034 0.000 1.187 20 L CA 0.597 55.460 54.840 0.038 0.000 0.895 20 L CB 0.383 42.444 42.059 0.004 0.000 1.147 20 L HN 1.048 nan 8.230 nan 0.000 0.483 21 S N 4.982 120.726 115.700 0.073 0.000 2.607 21 S HA 0.699 5.169 4.470 -0.000 0.000 0.273 21 S C -0.847 173.810 174.600 0.095 0.000 1.148 21 S CA -0.973 57.261 58.200 0.057 0.000 0.833 21 S CB 1.681 64.908 63.200 0.045 0.000 1.130 21 S HN 0.468 nan 8.310 nan 0.000 0.470 22 I N 1.605 122.211 120.570 0.060 0.000 2.465 22 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 22 I C -0.277 175.867 176.117 0.045 0.000 1.014 22 I CA -0.652 60.692 61.300 0.073 0.000 1.093 22 I CB 2.426 40.444 38.000 0.031 0.000 1.267 22 I HN 0.680 nan 8.210 nan 0.000 0.431 23 T N 3.130 117.714 114.554 0.050 0.000 2.834 23 T HA 0.171 4.521 4.350 -0.000 0.000 0.298 23 T C -0.020 174.697 174.700 0.028 0.000 0.966 23 T CA -0.120 62.001 62.100 0.035 0.000 1.141 23 T CB 0.226 69.114 68.868 0.034 0.000 0.905 23 T HN 0.821 nan 8.240 nan 0.000 0.535 24 T N 4.327 118.894 114.554 0.021 0.000 2.626 24 T HA -0.073 4.277 4.350 -0.000 0.000 0.494 24 T C -1.861 172.841 174.700 0.003 0.000 0.803 24 T CA -0.205 61.904 62.100 0.015 0.000 2.618 24 T CB -0.754 68.126 68.868 0.021 0.000 1.693 24 T HN 0.521 nan 8.240 nan 0.000 0.539 25 P HA 0.133 nan 4.420 nan 0.000 0.241 25 P C 0.268 177.549 177.300 -0.032 0.000 1.191 25 P CA 0.861 63.949 63.100 -0.020 0.000 0.771 25 P CB 0.579 32.270 31.700 -0.016 0.000 0.929 26 E N -0.204 119.983 120.200 -0.021 0.000 2.321 26 E HA 0.360 4.710 4.350 -0.000 0.000 0.278 26 E C -1.274 175.313 176.600 -0.020 0.000 0.902 26 E CA -0.546 55.831 56.400 -0.038 0.000 0.758 26 E CB 2.027 31.728 29.700 0.001 0.000 1.213 26 E HN -0.140 nan 8.360 nan 0.000 0.426 27 E N 2.814 122.982 120.200 -0.055 0.000 2.366 27 E HA 0.358 4.708 4.350 -0.000 0.000 0.278 27 E C -1.400 175.204 176.600 0.007 0.000 0.923 27 E CA -0.990 55.404 56.400 -0.009 0.000 0.761 27 E CB 1.943 31.637 29.700 -0.010 0.000 1.231 27 E HN 0.331 nan 8.360 nan 0.000 0.443 28 M N 2.458 122.098 119.600 0.067 0.000 2.227 28 M HA 0.469 4.949 4.480 -0.000 0.000 0.335 28 M C -0.760 175.573 176.300 0.054 0.000 1.053 28 M CA -0.007 55.354 55.300 0.101 0.000 0.973 28 M CB 1.202 33.877 32.600 0.125 0.000 1.623 28 M HN 0.317 nan 8.290 nan 0.000 0.434 29 I N 1.645 122.240 120.570 0.041 0.000 2.465 29 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 29 I C -0.497 175.629 176.117 0.015 0.000 1.014 29 I CA -0.551 60.757 61.300 0.013 0.000 1.093 29 I CB 1.913 39.898 38.000 -0.026 0.000 1.267 29 I HN 0.643 nan 8.210 nan 0.000 0.431 30 E N 6.701 126.909 120.200 0.014 0.000 2.191 30 E HA 0.451 4.801 4.350 -0.000 0.000 0.263 30 E C -1.271 175.332 176.600 0.006 0.000 0.881 30 E CA -0.722 55.687 56.400 0.015 0.000 0.757 30 E CB 1.369 31.082 29.700 0.020 0.000 1.147 30 E HN 0.347 nan 8.360 nan 0.000 0.414 31 K N 1.095 121.496 120.400 0.001 0.000 2.439 31 K HA 0.675 4.995 4.320 -0.000 0.000 0.260 31 K C -1.088 175.513 176.600 0.002 0.000 1.032 31 K CA -0.877 55.408 56.287 -0.003 0.000 0.882 31 K CB 1.871 34.361 32.500 -0.016 0.000 1.420 31 K HN 0.513 nan 8.250 nan 0.000 0.455 32 A N 0.851 123.672 122.820 0.001 0.000 2.294 32 A HA 0.408 4.728 4.320 -0.000 0.000 0.330 32 A C -0.155 177.432 177.584 0.004 0.000 1.133 32 A CA -0.479 51.561 52.037 0.005 0.000 0.836 32 A CB 0.630 19.633 19.000 0.004 0.000 1.190 32 A HN 0.463 nan 8.150 nan 0.000 0.492 33 K N 0.258 120.663 120.400 0.008 0.000 2.491 33 K HA 0.190 4.510 4.320 -0.000 0.000 0.279 33 K C 1.211 177.815 176.600 0.007 0.000 1.026 33 K CA 1.674 57.966 56.287 0.010 0.000 1.070 33 K CB -0.093 32.414 32.500 0.012 0.000 0.887 33 K HN 1.667 nan 8.250 nan 0.000 0.481 34 G N 3.445 112.249 108.800 0.007 0.000 2.258 34 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.233 34 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.233 34 G C 0.139 175.040 174.900 0.002 0.000 1.006 34 G CA 0.155 45.258 45.100 0.006 0.000 0.620 34 G HN 0.652 nan 8.290 nan 0.000 0.511 35 E N 0.952 121.151 120.200 -0.001 0.000 2.397 35 E HA 0.479 4.829 4.350 -0.000 0.000 0.254 35 E C 0.638 177.231 176.600 -0.012 0.000 1.231 35 E CA 0.484 56.881 56.400 -0.005 0.000 0.954 35 E CB 0.543 30.239 29.700 -0.006 0.000 1.024 35 E HN 0.400 nan 8.360 nan 0.000 0.481 36 T N -1.840 112.706 114.554 -0.013 0.000 2.794 36 T HA 0.596 4.946 4.350 -0.000 0.000 0.280 36 T C -0.503 174.176 174.700 -0.036 0.000 0.987 36 T CA -0.980 61.103 62.100 -0.028 0.000 0.993 36 T CB 1.338 70.200 68.868 -0.011 0.000 0.939 36 T HN 0.436 nan 8.240 nan 0.000 0.449 37 A N 3.905 126.676 122.820 -0.082 0.000 2.276 37 A HA 0.508 4.828 4.320 -0.000 0.000 0.300 37 A C -0.692 176.838 177.584 -0.091 0.000 1.235 37 A CA -0.722 51.256 52.037 -0.099 0.000 0.867 37 A CB -0.093 18.794 19.000 -0.189 0.000 1.137 37 A HN 0.923 nan 8.150 nan 0.000 0.527 38 Y N 3.714 123.926 120.300 -0.146 0.000 2.404 38 Y HA 0.486 5.036 4.550 -0.000 0.000 0.344 38 Y C -0.584 175.235 175.900 -0.136 0.000 0.995 38 Y CA -0.674 57.343 58.100 -0.138 0.000 1.201 38 Y CB 0.594 39.009 38.460 -0.075 0.000 1.151 38 Y HN 0.522 nan 8.280 nan 0.000 0.517 39 L N 10.167 131.024 121.223 -0.611 0.000 2.297 39 L HA 0.401 4.741 4.340 -0.000 0.000 0.277 39 L C -2.436 174.167 176.870 -0.445 0.000 1.040 39 L CA -2.095 52.466 54.840 -0.466 0.000 0.867 39 L CB 0.878 42.598 42.059 -0.564 0.000 1.244 39 L HN 0.533 nan 8.230 nan 0.000 0.433 40 P HA 0.082 nan 4.420 nan 0.000 0.276 40 P C -0.556 176.795 177.300 0.084 0.000 1.230 40 P CA -0.357 62.596 63.100 -0.244 0.000 0.776 40 P CB 1.043 32.694 31.700 -0.082 0.000 0.888 41 c N 4.911 123.607 118.600 0.160 0.000 3.430 41 c HA 0.277 4.847 4.570 -0.000 0.000 0.268 41 c C -0.579 173.635 174.090 0.207 0.000 1.101 41 c CA -0.633 55.812 56.329 0.192 0.000 1.286 41 c CB -0.725 41.926 42.510 0.235 0.000 1.795 41 c HN 0.473 nan 8.230 nan 0.000 0.569 42 K N 3.355 123.832 120.400 0.127 0.000 2.156 42 K HA 0.699 5.019 4.320 -0.000 0.000 0.271 42 K C -0.620 176.034 176.600 0.089 0.000 0.995 42 K CA -0.167 56.149 56.287 0.049 0.000 0.890 42 K CB 1.458 33.962 32.500 0.006 0.000 1.073 42 K HN 0.612 nan 8.250 nan 0.000 0.454 43 F N -1.642 118.309 119.950 0.003 0.000 2.588 43 F HA 0.563 5.090 4.527 -0.000 0.000 0.314 43 F C -0.641 175.166 175.800 0.013 0.000 1.069 43 F CA -0.936 57.062 58.000 -0.002 0.000 0.931 43 F CB 1.570 40.559 39.000 -0.019 0.000 1.260 43 F HN 0.160 nan 8.300 nan 0.000 0.465 44 T N 3.705 118.392 114.554 0.221 0.000 2.807 44 T HA 0.592 4.942 4.350 -0.000 0.000 0.279 44 T C -0.230 174.633 174.700 0.272 0.000 0.993 44 T CA -0.578 61.620 62.100 0.163 0.000 0.970 44 T CB 1.396 70.326 68.868 0.104 0.000 0.950 44 T HN 0.575 nan 8.240 nan 0.000 0.441 45 L N 2.289 123.703 121.223 0.318 0.000 2.439 45 L HA 0.652 4.992 4.340 -0.000 0.000 0.259 45 L C 0.912 177.952 176.870 0.284 0.000 1.129 45 L CA -0.731 54.300 54.840 0.318 0.000 0.803 45 L CB 1.010 43.312 42.059 0.405 0.000 1.161 45 L HN 0.738 nan 8.230 nan 0.000 0.462 46 S N -0.702 115.011 115.700 0.021 0.000 2.689 46 S HA 0.505 4.975 4.470 -0.000 0.000 0.306 46 S C -2.251 171.876 174.600 -0.789 0.000 1.104 46 S CA -1.396 56.638 58.200 -0.277 0.000 0.973 46 S CB 1.847 64.958 63.200 -0.148 0.000 1.121 46 S HN 0.323 nan 8.310 nan 0.000 0.523 47 P HA -0.130 nan 4.420 nan 0.000 0.218 47 P C 1.249 178.304 177.300 -0.407 0.000 1.148 47 P CA 1.423 63.943 63.100 -0.967 0.000 0.822 47 P CB -0.103 31.253 31.700 -0.573 0.000 0.784 48 E N -0.491 119.547 120.200 -0.271 0.000 2.358 48 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 48 E C -0.095 176.444 176.600 -0.103 0.000 1.010 48 E CA 0.392 56.706 56.400 -0.144 0.000 0.856 48 E CB -0.694 28.942 29.700 -0.106 0.000 0.795 48 E HN 0.157 nan 8.360 nan 0.000 0.504 49 D N 2.323 122.657 120.400 -0.111 0.000 2.498 49 D HA 0.019 4.659 4.640 -0.000 0.000 0.229 49 D C 0.378 176.671 176.300 -0.011 0.000 1.188 49 D CA 0.216 54.188 54.000 -0.046 0.000 1.028 49 D CB 0.908 41.699 40.800 -0.016 0.000 1.087 49 D HN 0.240 nan 8.370 nan 0.000 0.510 50 Q N 0.337 120.130 119.800 -0.013 0.000 2.319 50 Q HA 0.128 4.468 4.340 -0.000 0.000 0.209 50 Q C 1.114 177.123 176.000 0.014 0.000 0.884 50 Q CA -0.118 55.689 55.803 0.006 0.000 0.938 50 Q CB 1.076 29.812 28.738 -0.004 0.000 1.098 50 Q HN 0.355 nan 8.270 nan 0.000 0.517 51 G N 2.686 111.490 108.800 0.007 0.000 2.621 51 G HA2 0.248 4.208 3.960 -0.000 0.000 0.271 51 G HA3 0.248 4.208 3.960 -0.000 0.000 0.271 51 G C -2.421 172.490 174.900 0.019 0.000 1.236 51 G CA -0.752 44.352 45.100 0.007 0.000 0.958 51 G HN -0.025 nan 8.290 nan 0.000 0.512 52 P HA 0.148 nan 4.420 nan 0.000 0.275 52 P C -0.380 176.938 177.300 0.030 0.000 1.227 52 P CA -0.572 62.545 63.100 0.028 0.000 0.781 52 P CB 1.325 33.035 31.700 0.017 0.000 0.906 53 L N 3.212 124.472 121.223 0.063 0.000 2.462 53 L HA 0.254 4.594 4.340 -0.000 0.000 0.272 53 L C -0.043 176.879 176.870 0.087 0.000 1.166 53 L CA 1.038 55.921 54.840 0.071 0.000 0.880 53 L CB -0.607 41.548 42.059 0.160 0.000 1.142 53 L HN 0.302 nan 8.230 nan 0.000 0.473 54 D N 5.203 125.621 120.400 0.030 0.000 2.323 54 D HA 0.312 4.952 4.640 -0.000 0.000 0.242 54 D C -1.343 174.959 176.300 0.004 0.000 1.347 54 D CA -0.290 53.729 54.000 0.032 0.000 0.988 54 D CB 0.451 41.247 40.800 -0.007 0.000 1.314 54 D HN 0.212 nan 8.370 nan 0.000 0.564 55 I N 2.490 123.112 120.570 0.086 0.000 2.530 55 I HA 0.505 4.675 4.170 -0.000 0.000 0.297 55 I C 0.286 176.496 176.117 0.154 0.000 1.011 55 I CA -0.938 60.392 61.300 0.050 0.000 1.107 55 I CB 1.540 39.575 38.000 0.059 0.000 1.285 55 I HN 0.446 nan 8.210 nan 0.000 0.436 56 E N 3.610 123.848 120.200 0.064 0.000 2.366 56 E HA 0.487 4.837 4.350 -0.000 0.000 0.278 56 E C -2.271 174.334 176.600 0.008 0.000 0.923 56 E CA -0.828 55.644 56.400 0.120 0.000 0.761 56 E CB 1.539 31.255 29.700 0.027 0.000 1.231 56 E HN 0.374 nan 8.360 nan 0.000 0.443 57 W N 2.406 123.739 121.300 0.056 0.000 2.520 57 W HA 0.552 5.213 4.660 0.000 0.000 0.323 57 W C -0.880 175.599 176.519 -0.066 0.000 1.062 57 W CA -0.507 56.840 57.345 0.004 0.000 1.215 57 W CB 1.547 31.007 29.460 -0.001 0.000 1.340 57 W HN 0.417 nan 8.180 nan 0.000 0.516 58 L N 4.326 125.626 121.223 0.128 0.000 2.341 58 L HA 0.633 4.973 4.340 -0.000 0.000 0.267 58 L C -0.895 175.890 176.870 -0.142 0.000 1.009 58 L CA -1.134 53.683 54.840 -0.039 0.000 0.819 58 L CB 1.558 43.574 42.059 -0.071 0.000 1.323 58 L HN 0.200 nan 8.230 nan 0.000 0.425 59 I N 0.255 120.618 120.570 -0.345 0.000 2.465 59 I HA 0.507 4.677 4.170 -0.000 0.000 0.291 59 I C -0.730 175.168 176.117 -0.366 0.000 1.014 59 I CA -0.117 60.826 61.300 -0.596 0.000 1.093 59 I CB 2.016 39.420 38.000 -0.993 0.000 1.267 59 I HN 0.442 nan 8.210 nan 0.000 0.431 60 S N 9.034 124.566 115.700 -0.279 0.000 2.516 60 S HA 0.482 4.952 4.470 -0.000 0.000 0.268 60 S C -2.621 171.916 174.600 -0.104 0.000 1.251 60 S CA -0.986 57.135 58.200 -0.133 0.000 1.153 60 S CB 0.590 63.753 63.200 -0.060 0.000 1.009 60 S HN 0.490 nan 8.310 nan 0.000 0.479 61 P HA 0.289 nan 4.420 nan 0.000 0.279 61 P C 0.464 177.775 177.300 0.018 0.000 1.239 61 P CA -0.382 62.708 63.100 -0.018 0.000 0.789 61 P CB 1.269 32.999 31.700 0.049 0.000 0.933 62 A N 2.811 125.651 122.820 0.033 0.000 1.972 62 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 62 A C 1.946 179.550 177.584 0.033 0.000 1.169 62 A CA 1.853 53.908 52.037 0.031 0.000 0.635 62 A CB -1.404 17.616 19.000 0.034 0.000 0.810 62 A HN 0.520 nan 8.150 nan 0.000 0.446 63 D N 0.487 120.914 120.400 0.045 0.000 2.160 63 D HA -0.158 4.482 4.640 -0.000 0.000 0.189 63 D C 0.705 177.027 176.300 0.037 0.000 1.003 63 D CA 1.788 55.816 54.000 0.046 0.000 0.846 63 D CB -0.156 40.683 40.800 0.066 0.000 0.949 63 D HN 0.829 nan 8.370 nan 0.000 0.446 64 N N -2.276 116.448 118.700 0.042 0.000 2.697 64 N HA 0.215 4.955 4.740 -0.000 0.000 0.272 64 N C 0.040 175.568 175.510 0.029 0.000 1.381 64 N CA -0.703 52.367 53.050 0.033 0.000 0.797 64 N CB 0.803 39.311 38.487 0.035 0.000 1.523 64 N HN -0.299 nan 8.380 nan 0.000 0.518 65 Q N -0.182 119.632 119.800 0.023 0.000 2.369 65 Q HA 0.044 4.384 4.340 -0.000 0.000 0.206 65 Q C -0.367 175.644 176.000 0.019 0.000 0.963 65 Q CA 0.938 56.751 55.803 0.017 0.000 0.894 65 Q CB -0.094 28.651 28.738 0.013 0.000 0.965 65 Q HN 0.547 nan 8.270 nan 0.000 0.475 66 K N 0.638 121.056 120.400 0.029 0.000 2.436 66 K HA 0.164 4.484 4.320 -0.000 0.000 0.275 66 K C -0.263 176.349 176.600 0.020 0.000 0.999 66 K CA -0.004 56.303 56.287 0.033 0.000 0.980 66 K CB 1.229 33.766 32.500 0.062 0.000 0.919 66 K HN -0.131 nan 8.250 nan 0.000 0.484 67 V N 2.326 122.244 119.914 0.006 0.000 2.914 67 V HA 0.153 4.273 4.120 -0.000 0.000 0.314 67 V C -1.156 174.922 176.094 -0.027 0.000 1.084 67 V CA -0.507 61.785 62.300 -0.014 0.000 0.963 67 V CB 1.702 33.517 31.823 -0.012 0.000 1.025 67 V HN 0.918 nan 8.190 nan 0.000 0.432 68 D N 2.900 123.268 120.400 -0.052 0.000 2.697 68 D HA -0.125 4.515 4.640 -0.000 0.000 0.235 68 D C -0.264 176.000 176.300 -0.059 0.000 1.167 68 D CA 0.842 54.805 54.000 -0.062 0.000 0.656 68 D CB -0.461 40.311 40.800 -0.046 0.000 1.025 68 D HN 0.585 nan 8.370 nan 0.000 0.419 69 Q N 0.223 119.975 119.800 -0.081 0.000 2.331 69 Q HA 0.361 4.701 4.340 -0.000 0.000 0.257 69 Q C 0.388 176.330 176.000 -0.096 0.000 0.957 69 Q CA -0.574 55.203 55.803 -0.043 0.000 0.923 69 Q CB 2.122 30.887 28.738 0.046 0.000 1.212 69 Q HN 0.256 nan 8.270 nan 0.000 0.443 70 V N 5.777 125.654 119.914 -0.061 0.000 2.617 70 V HA -0.036 4.084 4.120 -0.000 0.000 0.304 70 V C 1.169 177.269 176.094 0.010 0.000 1.040 70 V CA 0.806 63.051 62.300 -0.091 0.000 1.149 70 V CB -0.015 31.643 31.823 -0.274 0.000 0.914 70 V HN 0.816 nan 8.190 nan 0.000 0.487 71 I N 4.619 125.211 120.570 0.037 0.000 3.883 71 I HA 0.529 4.699 4.170 -0.000 0.000 0.305 71 I C 0.488 176.738 176.117 0.223 0.000 1.247 71 I CA 0.323 61.697 61.300 0.124 0.000 1.350 71 I CB 0.650 38.634 38.000 -0.026 0.000 1.194 71 I HN 0.525 nan 8.210 nan 0.000 0.441 72 I N 1.844 122.533 120.570 0.199 0.000 2.882 72 I HA 0.464 4.634 4.170 -0.000 0.000 0.298 72 I C -2.125 174.199 176.117 0.344 0.000 1.462 72 I CA -0.917 60.533 61.300 0.249 0.000 1.000 72 I CB 2.528 40.491 38.000 -0.060 0.000 1.340 72 I HN 0.231 nan 8.210 nan 0.000 0.462 73 L N 4.517 126.043 121.223 0.504 0.000 2.479 73 L HA 0.665 5.005 4.340 -0.000 0.000 0.255 73 L C -2.139 175.154 176.870 0.705 0.000 1.026 73 L CA -0.602 54.568 54.840 0.549 0.000 0.842 73 L CB 1.630 43.867 42.059 0.296 0.000 1.444 73 L HN 0.575 nan 8.230 nan 0.000 0.409 74 Y N 1.215 121.746 120.300 0.385 0.000 2.329 74 Y HA 0.798 5.348 4.550 -0.000 0.000 0.328 74 Y C -0.751 175.249 175.900 0.167 0.000 0.992 74 Y CA 0.307 58.539 58.100 0.221 0.000 1.151 74 Y CB 1.679 40.111 38.460 -0.047 0.000 1.150 74 Y HN 1.058 nan 8.280 nan 0.000 0.450 75 S N 2.757 118.391 115.700 -0.111 0.000 2.550 75 S HA 0.598 5.068 4.470 -0.000 0.000 0.270 75 S C 0.184 174.685 174.600 -0.165 0.000 1.145 75 S CA -0.463 57.677 58.200 -0.101 0.000 0.852 75 S CB 1.246 64.471 63.200 0.042 0.000 1.119 75 S HN 1.818 nan 8.310 nan 0.000 0.465 76 G N 1.510 110.232 108.800 -0.131 0.000 2.283 76 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.280 76 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.280 76 G C 0.215 175.007 174.900 -0.180 0.000 1.029 76 G CA 0.464 45.511 45.100 -0.089 0.000 0.840 76 G HN 1.395 nan 8.290 nan 0.000 0.505 77 D N -1.656 118.505 120.400 -0.400 0.000 2.911 77 D HA -0.151 4.489 4.640 -0.000 0.000 0.227 77 D C 0.595 176.650 176.300 -0.408 0.000 1.164 77 D CA 1.985 55.733 54.000 -0.420 0.000 0.782 77 D CB -0.586 40.177 40.800 -0.062 0.000 1.094 77 D HN 0.765 nan 8.370 nan 0.000 0.425 78 K N -0.144 119.920 120.400 -0.559 0.000 2.426 78 K HA 0.639 4.959 4.320 -0.000 0.000 0.251 78 K C 0.108 176.503 176.600 -0.341 0.000 0.941 78 K CA -0.802 55.256 56.287 -0.381 0.000 0.808 78 K CB 2.201 34.446 32.500 -0.426 0.000 1.265 78 K HN -0.072 nan 8.250 nan 0.000 0.432 79 I N 2.434 122.899 120.570 -0.174 0.000 2.385 79 I HA 0.280 4.450 4.170 -0.000 0.000 0.294 79 I C -0.994 175.015 176.117 -0.180 0.000 0.988 79 I CA -0.681 60.682 61.300 0.105 0.000 1.265 79 I CB 0.572 38.769 38.000 0.328 0.000 1.388 79 I HN 0.418 nan 8.210 nan 0.000 0.480 80 Y N 3.681 124.160 120.300 0.298 0.000 2.361 80 Y HA 0.277 4.827 4.550 -0.000 0.000 0.337 80 Y C 0.030 176.110 175.900 0.300 0.000 0.965 80 Y CA -0.935 57.310 58.100 0.242 0.000 1.091 80 Y CB 1.350 39.989 38.460 0.298 0.000 1.182 80 Y HN 0.599 nan 8.280 nan 0.000 0.450 81 D N -1.188 119.345 120.400 0.221 0.000 2.556 81 D HA 0.059 4.699 4.640 -0.000 0.000 0.237 81 D C -0.309 176.010 176.300 0.032 0.000 1.296 81 D CA -0.044 54.062 54.000 0.177 0.000 0.807 81 D CB 0.120 40.995 40.800 0.124 0.000 1.084 81 D HN 0.354 nan 8.370 nan 0.000 0.510 82 D N -0.115 120.141 120.400 -0.239 0.000 2.973 82 D HA 0.178 4.818 4.640 -0.000 0.000 0.263 82 D C -0.467 175.621 176.300 -0.353 0.000 1.266 82 D CA -0.317 53.541 54.000 -0.237 0.000 0.975 82 D CB -0.245 40.431 40.800 -0.206 0.000 1.032 82 D HN 0.097 nan 8.370 nan 0.000 0.510 83 Y N -0.501 119.866 120.300 0.110 0.000 2.723 83 Y HA 0.220 4.770 4.550 -0.000 0.000 0.272 83 Y C -0.111 175.882 175.900 0.154 0.000 1.142 83 Y CA -0.320 57.851 58.100 0.118 0.000 1.217 83 Y CB 0.202 38.739 38.460 0.128 0.000 1.391 83 Y HN 0.023 nan 8.280 nan 0.000 0.479 84 Y N 3.537 123.948 120.300 0.184 0.000 2.491 84 Y HA 0.393 4.943 4.550 -0.000 0.000 0.334 84 Y C -2.114 173.823 175.900 0.061 0.000 0.969 84 Y CA -3.715 54.445 58.100 0.099 0.000 1.241 84 Y CB 1.181 39.688 38.460 0.078 0.000 1.105 84 Y HN -0.063 nan 8.280 nan 0.000 0.503 85 P HA -0.169 nan 4.420 nan 0.000 0.216 85 P C 0.752 177.947 177.300 -0.174 0.000 1.153 85 P CA 1.736 64.744 63.100 -0.154 0.000 0.858 85 P CB 0.477 32.079 31.700 -0.163 0.000 0.789 86 D N -1.524 118.653 120.400 -0.371 0.000 2.350 86 D HA -0.037 4.603 4.640 -0.000 0.000 0.216 86 D C 1.299 177.615 176.300 0.026 0.000 0.968 86 D CA 0.800 54.683 54.000 -0.195 0.000 0.894 86 D CB -0.357 40.280 40.800 -0.272 0.000 0.909 86 D HN 0.223 nan 8.370 nan 0.000 0.520 87 L N -0.298 121.005 121.223 0.133 0.000 2.906 87 L HA 0.144 4.484 4.340 -0.000 0.000 0.255 87 L C 0.430 177.365 176.870 0.108 0.000 1.166 87 L CA -0.500 54.451 54.840 0.185 0.000 0.977 87 L CB 0.404 42.647 42.059 0.308 0.000 1.313 87 L HN -0.218 nan 8.230 nan 0.000 0.549 88 K N 1.507 121.947 120.400 0.066 0.000 2.466 88 K HA 0.137 4.457 4.320 -0.000 0.000 0.278 88 K C 1.142 177.766 176.600 0.040 0.000 1.048 88 K CA 1.115 57.429 56.287 0.044 0.000 1.088 88 K CB -0.044 32.465 32.500 0.015 0.000 0.884 88 K HN 0.257 nan 8.250 nan 0.000 0.478 89 G N 4.467 113.293 108.800 0.044 0.000 2.179 89 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 89 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 89 G C 0.706 175.643 174.900 0.061 0.000 0.977 89 G CA 0.493 45.619 45.100 0.044 0.000 0.641 89 G HN 0.643 nan 8.290 nan 0.000 0.533 90 R N -0.773 119.763 120.500 0.059 0.000 2.535 90 R HA 0.433 4.773 4.340 -0.000 0.000 0.323 90 R C -0.189 176.113 176.300 0.002 0.000 0.979 90 R CA 0.196 56.326 56.100 0.049 0.000 1.120 90 R CB 1.504 31.828 30.300 0.040 0.000 1.306 90 R HN 0.278 nan 8.270 nan 0.000 0.540 91 V N 1.632 121.544 119.914 -0.004 0.000 2.588 91 V HA 0.350 4.470 4.120 -0.000 0.000 0.304 91 V C -0.924 175.116 176.094 -0.090 0.000 1.042 91 V CA -0.994 61.222 62.300 -0.141 0.000 0.877 91 V CB 1.698 33.437 31.823 -0.140 0.000 0.996 91 V HN 0.428 nan 8.190 nan 0.000 0.425 92 H N 1.660 120.616 119.070 -0.190 0.000 3.046 92 H HA 0.689 5.245 4.556 -0.000 0.000 0.361 92 H C -1.427 173.781 175.328 -0.200 0.000 1.235 92 H CA -1.004 54.945 56.048 -0.165 0.000 1.146 92 H CB 0.733 30.476 29.762 -0.033 0.000 1.859 92 H HN 0.304 nan 8.280 nan 0.000 0.548 93 F N 1.242 121.275 119.950 0.139 0.000 2.518 93 F HA 0.157 4.684 4.527 -0.000 0.000 0.359 93 F C 1.852 177.780 175.800 0.213 0.000 1.118 93 F CA 0.769 58.837 58.000 0.114 0.000 1.287 93 F CB 1.216 40.290 39.000 0.124 0.000 1.132 93 F HN 0.883 nan 8.300 nan 0.000 0.587 94 T N -2.373 112.404 114.554 0.370 0.000 3.037 94 T HA 0.053 4.403 4.350 -0.000 0.000 0.252 94 T C 0.894 175.729 174.700 0.225 0.000 1.073 94 T CA 0.172 62.463 62.100 0.318 0.000 1.091 94 T CB -0.028 69.041 68.868 0.336 0.000 0.935 94 T HN 0.405 nan 8.240 nan 0.000 0.488 95 S N 2.268 118.087 115.700 0.199 0.000 2.584 95 S HA 0.275 4.745 4.470 -0.000 0.000 0.273 95 S C 1.287 175.925 174.600 0.065 0.000 1.311 95 S CA -0.637 57.622 58.200 0.098 0.000 1.034 95 S CB 0.528 63.753 63.200 0.041 0.000 0.939 95 S HN 0.557 nan 8.310 nan 0.000 0.513 96 N N 2.519 121.239 118.700 0.034 0.000 2.388 96 N HA 0.037 4.777 4.740 -0.000 0.000 0.176 96 N C -0.447 175.063 175.510 0.001 0.000 1.062 96 N CA 0.188 53.252 53.050 0.024 0.000 0.895 96 N CB -0.137 38.362 38.487 0.020 0.000 1.018 96 N HN 0.515 nan 8.380 nan 0.000 0.456 97 D N 0.573 120.960 120.400 -0.022 0.000 2.456 97 D HA 0.201 4.841 4.640 -0.000 0.000 0.287 97 D C 0.823 177.068 176.300 -0.091 0.000 1.186 97 D CA -0.391 53.584 54.000 -0.041 0.000 0.916 97 D CB 0.363 41.142 40.800 -0.035 0.000 1.029 97 D HN 0.030 nan 8.370 nan 0.000 0.498 98 L N 2.609 123.741 121.223 -0.152 0.000 2.083 98 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 98 L C 2.214 178.959 176.870 -0.210 0.000 1.083 98 L CA 1.349 56.024 54.840 -0.276 0.000 0.752 98 L CB 0.007 41.692 42.059 -0.624 0.000 0.899 98 L HN 0.277 nan 8.230 nan 0.000 0.433 99 K N -0.963 119.354 120.400 -0.138 0.000 2.439 99 K HA -0.055 4.265 4.320 -0.000 0.000 0.197 99 K C 1.494 178.105 176.600 0.019 0.000 1.041 99 K CA 1.220 57.525 56.287 0.031 0.000 0.970 99 K CB -0.293 32.270 32.500 0.105 0.000 0.773 99 K HN 0.380 nan 8.250 nan 0.000 0.479 100 S N -0.378 115.269 115.700 -0.089 0.000 2.631 100 S HA 0.257 4.727 4.470 -0.000 0.000 0.217 100 S C 1.134 175.541 174.600 -0.321 0.000 0.958 100 S CA -0.076 58.038 58.200 -0.143 0.000 0.920 100 S CB 0.284 63.418 63.200 -0.110 0.000 0.776 100 S HN 0.605 nan 8.310 nan 0.000 0.517 101 G N 0.602 109.045 108.800 -0.596 0.000 2.173 101 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.142 101 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.142 101 G C -0.605 173.701 174.900 -0.990 0.000 1.019 101 G CA -0.127 44.171 45.100 -1.337 0.000 0.699 101 G HN 0.501 nan 8.290 nan 0.000 0.495 102 D N 0.672 120.809 120.400 -0.438 0.000 2.446 102 D HA 0.666 5.306 4.640 -0.000 0.000 0.251 102 D C 0.839 177.187 176.300 0.078 0.000 1.137 102 D CA 0.225 54.162 54.000 -0.105 0.000 0.890 102 D CB 0.726 41.502 40.800 -0.040 0.000 1.071 102 D HN 0.396 nan 8.370 nan 0.000 0.528 103 A N 2.476 125.463 122.820 0.278 0.000 2.415 103 A HA 0.268 4.588 4.320 -0.000 0.000 0.248 103 A C 0.705 178.675 177.584 0.644 0.000 1.299 103 A CA -0.338 51.929 52.037 0.383 0.000 0.899 103 A CB -0.086 19.144 19.000 0.383 0.000 0.997 103 A HN 0.377 nan 8.150 nan 0.000 0.506 104 S N 0.510 116.452 115.700 0.403 0.000 2.572 104 S HA 0.493 4.963 4.470 -0.000 0.000 0.279 104 S C 0.196 174.887 174.600 0.151 0.000 1.341 104 S CA 0.055 58.388 58.200 0.222 0.000 1.043 104 S CB 0.496 63.668 63.200 -0.047 0.000 0.887 104 S HN 0.604 nan 8.310 nan 0.000 0.516 105 I N -0.557 119.838 120.570 -0.292 0.000 2.892 105 I HA 0.654 4.824 4.170 -0.000 0.000 0.306 105 I C -0.900 174.923 176.117 -0.489 0.000 1.078 105 I CA -1.159 59.854 61.300 -0.479 0.000 1.032 105 I CB 1.877 39.304 38.000 -0.955 0.000 1.229 105 I HN 0.241 nan 8.210 nan 0.000 0.435 106 N N 2.257 120.645 118.700 -0.520 0.000 2.456 106 N HA 0.566 5.306 4.740 -0.000 0.000 0.296 106 N C -1.127 174.084 175.510 -0.498 0.000 1.102 106 N CA -0.467 52.309 53.050 -0.457 0.000 0.924 106 N CB 2.496 40.711 38.487 -0.453 0.000 1.186 106 N HN 0.475 nan 8.380 nan 0.000 0.492 107 V N 1.715 121.425 119.914 -0.340 0.000 2.304 107 V HA 0.274 4.394 4.120 -0.000 0.000 0.278 107 V C 0.374 176.387 176.094 -0.136 0.000 1.018 107 V CA -0.818 61.338 62.300 -0.240 0.000 0.814 107 V CB 0.720 32.394 31.823 -0.249 0.000 1.021 107 V HN 0.778 nan 8.190 nan 0.000 0.440 108 T N 1.067 115.573 114.554 -0.080 0.000 2.882 108 T HA 0.371 4.721 4.350 -0.000 0.000 0.287 108 T C 0.633 175.332 174.700 -0.003 0.000 1.014 108 T CA -0.299 61.790 62.100 -0.018 0.000 1.049 108 T CB 0.694 69.587 68.868 0.040 0.000 1.001 108 T HN 0.677 nan 8.240 nan 0.000 0.525 109 N N 0.286 118.989 118.700 0.004 0.000 2.727 109 N HA -0.147 4.593 4.740 -0.000 0.000 0.251 109 N C -0.567 174.949 175.510 0.010 0.000 1.040 109 N CA 0.172 53.227 53.050 0.009 0.000 0.712 109 N CB -1.861 36.636 38.487 0.016 0.000 0.912 109 N HN 0.765 nan 8.380 nan 0.000 0.545 110 L N 0.203 121.426 121.223 0.001 0.000 2.559 110 L HA -0.060 4.280 4.340 -0.000 0.000 0.282 110 L C 1.172 178.054 176.870 0.019 0.000 1.232 110 L CA 0.691 55.534 54.840 0.006 0.000 0.885 110 L CB 0.266 42.319 42.059 -0.009 0.000 1.131 110 L HN 0.274 nan 8.230 nan 0.000 0.498 111 Q N 2.586 122.407 119.800 0.035 0.000 2.378 111 Q HA 0.365 4.705 4.340 -0.000 0.000 0.276 111 Q C 0.807 176.834 176.000 0.046 0.000 1.083 111 Q CA -0.789 55.036 55.803 0.038 0.000 0.856 111 Q CB 1.662 30.425 28.738 0.042 0.000 1.383 111 Q HN 0.557 nan 8.270 nan 0.000 0.458 112 L N 0.354 121.602 121.223 0.041 0.000 2.291 112 L HA -0.135 4.205 4.340 -0.000 0.000 0.214 112 L C 2.267 179.172 176.870 0.058 0.000 1.120 112 L CA 1.150 56.017 54.840 0.044 0.000 0.799 112 L CB -0.387 41.692 42.059 0.033 0.000 0.925 112 L HN 0.663 nan 8.230 nan 0.000 0.446 113 S N 0.218 115.954 115.700 0.061 0.000 2.400 113 S HA -0.216 4.254 4.470 -0.000 0.000 0.232 113 S C 1.400 176.069 174.600 0.114 0.000 1.025 113 S CA 1.663 59.909 58.200 0.076 0.000 0.993 113 S CB -0.271 62.970 63.200 0.069 0.000 0.808 113 S HN 0.423 nan 8.310 nan 0.000 0.478 114 D N 1.049 121.527 120.400 0.130 0.000 2.352 114 D HA 0.201 4.841 4.640 -0.000 0.000 0.232 114 D C 0.326 176.765 176.300 0.232 0.000 1.055 114 D CA 0.100 54.219 54.000 0.200 0.000 0.891 114 D CB -0.333 40.575 40.800 0.179 0.000 0.897 114 D HN 0.508 nan 8.370 nan 0.000 0.529 115 I N 0.914 121.578 120.570 0.156 0.000 2.598 115 I HA 0.284 4.454 4.170 -0.000 0.000 0.284 115 I C 1.260 177.473 176.117 0.161 0.000 1.140 115 I CA 0.427 61.819 61.300 0.154 0.000 1.420 115 I CB 0.657 38.715 38.000 0.096 0.000 1.387 115 I HN -0.005 nan 8.210 nan 0.000 0.553 116 G N 4.014 112.946 108.800 0.219 0.000 2.317 116 G HA2 0.175 4.135 3.960 -0.000 0.000 0.293 116 G HA3 0.175 4.135 3.960 -0.000 0.000 0.293 116 G C -1.240 173.813 174.900 0.255 0.000 1.287 116 G CA -0.728 44.459 45.100 0.146 0.000 0.850 116 G HN 0.370 nan 8.290 nan 0.000 0.515 117 T N 0.966 115.614 114.554 0.157 0.000 2.767 117 T HA 0.580 4.930 4.350 -0.000 0.000 0.284 117 T C -1.041 173.713 174.700 0.089 0.000 0.973 117 T CA 0.189 62.433 62.100 0.240 0.000 0.996 117 T CB 0.665 69.689 68.868 0.259 0.000 0.927 117 T HN 0.338 nan 8.240 nan 0.000 0.456 118 Y N 2.077 122.411 120.300 0.056 0.000 2.341 118 Y HA 0.442 4.992 4.550 -0.000 0.000 0.337 118 Y C 0.606 176.579 175.900 0.122 0.000 1.014 118 Y CA -0.973 57.206 58.100 0.131 0.000 1.111 118 Y CB 1.466 40.048 38.460 0.204 0.000 1.194 118 Y HN 0.494 nan 8.280 nan 0.000 0.462 119 Q N 3.123 123.021 119.800 0.164 0.000 2.331 119 Q HA 0.445 4.785 4.340 -0.000 0.000 0.267 119 Q C -1.550 174.219 176.000 -0.385 0.000 1.006 119 Q CA -0.725 55.029 55.803 -0.082 0.000 0.818 119 Q CB 1.548 30.233 28.738 -0.090 0.000 1.276 119 Q HN 0.857 nan 8.270 nan 0.000 0.450 120 c N 5.481 123.605 118.600 -0.794 0.000 2.246 120 c HA 0.480 5.050 4.570 -0.000 0.000 0.329 120 c C -0.684 173.058 174.090 -0.580 0.000 1.221 120 c CA -0.433 55.166 56.329 -1.217 0.000 1.697 120 c CB -0.545 41.056 42.510 -1.515 0.000 2.312 120 c HN 0.761 nan 8.230 nan 0.000 0.509 121 K N 5.386 125.525 120.400 -0.436 0.000 2.293 121 K HA 0.546 4.866 4.320 -0.000 0.000 0.267 121 K C -0.959 175.483 176.600 -0.264 0.000 1.010 121 K CA -0.410 55.714 56.287 -0.272 0.000 0.875 121 K CB 1.652 34.041 32.500 -0.185 0.000 1.106 121 K HN 0.518 nan 8.250 nan 0.000 0.450 122 V N 3.905 123.655 119.914 -0.274 0.000 2.370 122 V HA 0.281 4.401 4.120 -0.000 0.000 0.283 122 V C -0.274 175.668 176.094 -0.253 0.000 1.023 122 V CA -0.825 61.269 62.300 -0.342 0.000 0.857 122 V CB 1.088 32.576 31.823 -0.558 0.000 0.985 122 V HN 0.645 nan 8.190 nan 0.000 0.443 123 K N 3.827 124.104 120.400 -0.204 0.000 2.244 123 K HA 0.639 4.959 4.320 -0.000 0.000 0.260 123 K C -0.618 175.908 176.600 -0.122 0.000 0.951 123 K CA -0.734 55.471 56.287 -0.137 0.000 0.826 123 K CB 2.128 34.574 32.500 -0.090 0.000 1.108 123 K HN 0.531 nan 8.250 nan 0.000 0.433 124 K N 2.283 122.629 120.400 -0.089 0.000 2.705 124 K HA 0.298 4.618 4.320 -0.000 0.000 0.238 124 K C -1.145 175.437 176.600 -0.030 0.000 0.996 124 K CA -0.401 55.860 56.287 -0.042 0.000 1.007 124 K CB 1.339 33.829 32.500 -0.016 0.000 1.206 124 K HN 0.796 nan 8.250 nan 0.000 0.488 125 A N 4.197 127.000 122.820 -0.027 0.000 2.565 125 A HA 0.143 4.463 4.320 -0.000 0.000 0.237 125 A C -1.622 175.946 177.584 -0.027 0.000 1.053 125 A CA -0.660 51.361 52.037 -0.028 0.000 0.755 125 A CB -0.064 18.922 19.000 -0.023 0.000 0.980 125 A HN 0.602 nan 8.150 nan 0.000 0.506 126 P HA 0.053 nan 4.420 nan 0.000 0.245 126 P C 0.800 178.076 177.300 -0.039 0.000 1.212 126 P CA 0.755 63.834 63.100 -0.034 0.000 0.774 126 P CB -0.160 31.520 31.700 -0.034 0.000 0.999 127 G N 0.683 109.459 108.800 -0.041 0.000 2.441 127 G HA2 0.409 4.369 3.960 -0.000 0.000 0.243 127 G HA3 0.409 4.369 3.960 -0.000 0.000 0.243 127 G C -0.476 174.388 174.900 -0.060 0.000 1.281 127 G CA -0.010 45.064 45.100 -0.045 0.000 0.854 127 G HN 0.079 nan 8.290 nan 0.000 0.560 128 V N -0.430 119.447 119.914 -0.061 0.000 2.777 128 V HA 0.850 4.970 4.120 -0.000 0.000 0.306 128 V C -0.133 175.916 176.094 -0.075 0.000 1.112 128 V CA -0.875 61.378 62.300 -0.078 0.000 0.917 128 V CB 1.067 32.850 31.823 -0.068 0.000 1.018 128 V HN 1.405 nan 8.190 nan 0.000 0.426 129 A N 3.681 126.441 122.820 -0.100 0.000 2.475 129 A HA 0.943 5.263 4.320 -0.000 0.000 0.301 129 A C -0.769 176.742 177.584 -0.122 0.000 1.059 129 A CA -0.589 51.395 52.037 -0.088 0.000 0.710 129 A CB 1.857 20.818 19.000 -0.065 0.000 1.288 129 A HN 1.208 nan 8.150 nan 0.000 0.408 130 N N 1.690 120.325 118.700 -0.108 0.000 2.225 130 N HA 0.481 5.221 4.740 -0.000 0.000 0.298 130 N C -1.365 174.068 175.510 -0.128 0.000 1.076 130 N CA -0.529 52.437 53.050 -0.139 0.000 0.792 130 N CB 2.324 40.741 38.487 -0.117 0.000 1.498 130 N HN 0.670 nan 8.380 nan 0.000 0.474 131 K N 1.603 121.896 120.400 -0.178 0.000 2.378 131 K HA 0.362 4.682 4.320 -0.000 0.000 0.252 131 K C -1.120 175.389 176.600 -0.152 0.000 0.931 131 K CA -0.685 55.514 56.287 -0.147 0.000 0.794 131 K CB 1.605 34.016 32.500 -0.149 0.000 1.181 131 K HN 0.473 nan 8.250 nan 0.000 0.425 132 K N 4.639 124.965 120.400 -0.123 0.000 2.206 132 K HA 0.449 4.769 4.320 -0.000 0.000 0.264 132 K C -0.602 175.855 176.600 -0.239 0.000 0.967 132 K CA -0.674 55.519 56.287 -0.156 0.000 0.844 132 K CB 1.469 33.879 32.500 -0.151 0.000 1.099 132 K HN 0.532 nan 8.250 nan 0.000 0.441 133 I N 3.697 124.172 120.570 -0.159 0.000 2.418 133 I HA 0.171 4.341 4.170 -0.000 0.000 0.287 133 I C -0.339 175.695 176.117 -0.138 0.000 1.008 133 I CA -0.890 60.319 61.300 -0.152 0.000 1.104 133 I CB 1.297 39.315 38.000 0.029 0.000 1.264 133 I HN 0.412 nan 8.210 nan 0.000 0.438 134 H N 6.618 125.748 119.070 0.100 0.000 2.705 134 H HA 0.311 4.867 4.556 -0.000 0.000 0.291 134 H C -0.670 174.704 175.328 0.077 0.000 1.085 134 H CA -0.725 55.385 56.048 0.103 0.000 1.357 134 H CB 1.603 31.405 29.762 0.067 0.000 1.419 134 H HN 0.304 nan 8.280 nan 0.000 0.462 135 L N 4.934 126.276 121.223 0.198 0.000 2.264 135 L HA 0.270 4.610 4.340 -0.000 0.000 0.289 135 L C -0.644 176.288 176.870 0.103 0.000 1.044 135 L CA -0.521 54.368 54.840 0.082 0.000 0.807 135 L CB 1.034 43.066 42.059 -0.045 0.000 1.192 135 L HN 0.264 nan 8.230 nan 0.000 0.425 136 V N 5.546 125.498 119.914 0.064 0.000 2.513 136 V HA 0.590 4.710 4.120 -0.000 0.000 0.299 136 V C -0.463 175.652 176.094 0.034 0.000 1.035 136 V CA -0.762 61.571 62.300 0.055 0.000 0.889 136 V CB 1.824 33.675 31.823 0.047 0.000 0.988 136 V HN 0.466 nan 8.190 nan 0.000 0.440 137 V N 5.851 125.787 119.914 0.037 0.000 2.443 137 V HA 0.479 4.599 4.120 -0.000 0.000 0.293 137 V C -0.075 176.034 176.094 0.024 0.000 1.021 137 V CA -0.357 61.958 62.300 0.026 0.000 0.848 137 V CB 1.431 33.272 31.823 0.029 0.000 0.998 137 V HN 0.660 nan 8.190 nan 0.000 0.424 138 L N 0.000 121.234 121.223 0.018 0.000 2.949 138 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 138 L CA 0.000 54.850 54.840 0.016 0.000 0.813 138 L CB 0.000 42.067 42.059 0.014 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502