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_P DATA FIRST_RESID 17 DATA SEQUENCE ARSLSITTPE EMIEKAKGET AYLPcKFTLS PEDQGPLDIE WLISPADNQK DATA SEQUENCE VDQVIILYSG DKIYDDYYPD LKGRVHFTSN DLKSGDASIN VTNLQLSDIG DATA SEQUENCE TYQcKVKKAP GVANKKIHLV VLV 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.594 177.584 0.016 0.000 1.274 17 A CA 0.000 52.047 52.037 0.016 0.000 0.836 17 A CB 0.000 19.014 19.000 0.023 0.000 0.831 18 R N 0.376 120.884 120.500 0.014 0.000 2.090 18 R HA 0.115 4.455 4.340 -0.000 0.000 0.228 18 R C 0.772 177.080 176.300 0.013 0.000 1.110 18 R CA 1.991 58.098 56.100 0.012 0.000 0.973 18 R CB -0.065 30.241 30.300 0.009 0.000 0.869 18 R HN 1.199 nan 8.270 nan 0.000 0.440 19 S N -1.933 113.777 115.700 0.016 0.000 2.656 19 S HA 0.238 4.708 4.470 -0.000 0.000 0.273 19 S C -0.903 173.713 174.600 0.027 0.000 1.168 19 S CA -1.079 57.131 58.200 0.017 0.000 0.817 19 S CB 0.797 64.002 63.200 0.009 0.000 1.146 19 S HN 0.113 nan 8.310 nan 0.000 0.475 20 L N 2.684 123.922 121.223 0.025 0.000 2.462 20 L HA 0.499 4.839 4.340 -0.000 0.000 0.272 20 L C -0.162 176.727 176.870 0.031 0.000 1.166 20 L CA 0.551 55.414 54.840 0.038 0.000 0.880 20 L CB 0.481 42.546 42.059 0.010 0.000 1.142 20 L HN 1.030 nan 8.230 nan 0.000 0.473 21 S N 4.720 120.457 115.700 0.061 0.000 2.579 21 S HA 0.662 5.132 4.470 -0.000 0.000 0.272 21 S C -0.774 173.877 174.600 0.086 0.000 1.141 21 S CA -0.999 57.229 58.200 0.048 0.000 0.843 21 S CB 1.584 64.805 63.200 0.035 0.000 1.122 21 S HN 0.453 nan 8.310 nan 0.000 0.468 22 I N 1.384 121.987 120.570 0.056 0.000 2.607 22 I HA 0.426 4.596 4.170 -0.000 0.000 0.305 22 I C -0.154 175.990 176.117 0.044 0.000 0.995 22 I CA -0.734 60.609 61.300 0.071 0.000 1.148 22 I CB 2.295 40.313 38.000 0.029 0.000 1.323 22 I HN 0.681 nan 8.210 nan 0.000 0.461 23 T N 1.949 116.532 114.554 0.047 0.000 2.771 23 T HA 0.238 4.588 4.350 -0.000 0.000 0.291 23 T C -0.245 174.472 174.700 0.028 0.000 0.954 23 T CA -0.297 61.823 62.100 0.033 0.000 1.045 23 T CB 0.706 69.593 68.868 0.032 0.000 0.917 23 T HN 0.773 nan 8.240 nan 0.000 0.484 24 T N 4.697 119.263 114.554 0.021 0.000 2.923 24 T HA -0.074 4.276 4.350 -0.000 0.000 0.463 24 T C -1.878 172.825 174.700 0.005 0.000 0.780 24 T CA -0.450 61.660 62.100 0.017 0.000 2.436 24 T CB -0.909 67.973 68.868 0.024 0.000 1.675 24 T HN 0.464 nan 8.240 nan 0.000 0.598 25 P HA -0.023 nan 4.420 nan 0.000 0.218 25 P C 0.469 177.754 177.300 -0.027 0.000 1.146 25 P CA 1.346 64.436 63.100 -0.017 0.000 0.813 25 P CB 0.371 32.065 31.700 -0.011 0.000 0.778 26 E N -1.075 119.119 120.200 -0.011 0.000 2.321 26 E HA 0.386 4.736 4.350 -0.000 0.000 0.278 26 E C -1.319 175.283 176.600 0.003 0.000 0.902 26 E CA -0.692 55.698 56.400 -0.017 0.000 0.758 26 E CB 1.743 31.456 29.700 0.021 0.000 1.213 26 E HN -0.204 nan 8.360 nan 0.000 0.426 27 E N 3.702 123.890 120.200 -0.019 0.000 2.372 27 E HA 0.364 4.714 4.350 -0.000 0.000 0.279 27 E C -1.710 174.913 176.600 0.039 0.000 0.946 27 E CA -0.752 55.657 56.400 0.015 0.000 0.769 27 E CB 1.892 31.595 29.700 0.004 0.000 1.230 27 E HN 0.536 nan 8.360 nan 0.000 0.442 28 M N 4.830 124.484 119.600 0.089 0.000 2.311 28 M HA 0.553 5.033 4.480 -0.000 0.000 0.325 28 M C -1.760 174.581 176.300 0.068 0.000 1.061 28 M CA -0.514 54.859 55.300 0.122 0.000 0.957 28 M CB 1.071 33.761 32.600 0.151 0.000 1.646 28 M HN 0.482 nan 8.290 nan 0.000 0.434 29 I N 3.943 124.547 120.570 0.056 0.000 2.499 29 I HA 0.368 4.538 4.170 -0.000 0.000 0.288 29 I C -0.876 175.256 176.117 0.026 0.000 1.048 29 I CA -0.559 60.757 61.300 0.025 0.000 1.062 29 I CB 2.169 40.162 38.000 -0.012 0.000 1.238 29 I HN 0.682 nan 8.210 nan 0.000 0.426 30 E N 6.502 126.717 120.200 0.024 0.000 2.171 30 E HA 0.563 4.913 4.350 -0.000 0.000 0.271 30 E C -1.075 175.533 176.600 0.013 0.000 0.916 30 E CA -1.039 55.374 56.400 0.022 0.000 0.774 30 E CB 2.362 32.078 29.700 0.026 0.000 1.128 30 E HN 0.269 nan 8.360 nan 0.000 0.403 31 K N 0.622 121.028 120.400 0.009 0.000 2.536 31 K HA 0.572 4.892 4.320 -0.000 0.000 0.269 31 K C -0.964 175.641 176.600 0.008 0.000 0.965 31 K CA -0.884 55.406 56.287 0.005 0.000 0.860 31 K CB 2.129 34.625 32.500 -0.006 0.000 1.423 31 K HN 0.559 nan 8.250 nan 0.000 0.438 32 A N 1.239 124.063 122.820 0.007 0.000 2.322 32 A HA 0.308 4.628 4.320 -0.000 0.000 0.269 32 A C 0.082 177.672 177.584 0.009 0.000 1.094 32 A CA -0.303 51.739 52.037 0.009 0.000 0.807 32 A CB 0.291 19.296 19.000 0.008 0.000 1.047 32 A HN 0.651 nan 8.150 nan 0.000 0.487 33 K N 0.546 120.953 120.400 0.012 0.000 2.489 33 K HA 0.301 4.621 4.320 -0.000 0.000 0.278 33 K C 1.178 177.785 176.600 0.011 0.000 1.000 33 K CA 1.202 57.497 56.287 0.013 0.000 1.012 33 K CB -0.118 32.391 32.500 0.015 0.000 0.903 33 K HN 1.653 nan 8.250 nan 0.000 0.485 34 G N 2.455 111.262 108.800 0.011 0.000 2.253 34 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.251 34 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.251 34 G C 0.009 174.914 174.900 0.008 0.000 0.998 34 G CA 0.364 45.471 45.100 0.010 0.000 0.621 34 G HN 0.690 nan 8.290 nan 0.000 0.524 35 E N 0.613 120.816 120.200 0.006 0.000 2.405 35 E HA 0.506 4.856 4.350 -0.000 0.000 0.253 35 E C 0.524 177.124 176.600 0.001 0.000 1.257 35 E CA 0.356 56.758 56.400 0.003 0.000 0.960 35 E CB 0.581 30.282 29.700 0.002 0.000 1.077 35 E HN 0.404 nan 8.360 nan 0.000 0.512 36 T N -1.956 112.599 114.554 0.001 0.000 2.792 36 T HA 0.610 4.960 4.350 -0.000 0.000 0.280 36 T C -0.494 174.203 174.700 -0.005 0.000 0.990 36 T CA -0.982 61.118 62.100 -0.001 0.000 0.960 36 T CB 1.325 70.202 68.868 0.015 0.000 0.939 36 T HN 0.454 nan 8.240 nan 0.000 0.439 37 A N 3.750 126.545 122.820 -0.042 0.000 2.328 37 A HA 0.521 4.841 4.320 -0.000 0.000 0.284 37 A C -0.701 176.862 177.584 -0.035 0.000 1.160 37 A CA -0.697 51.302 52.037 -0.063 0.000 0.818 37 A CB -0.026 18.876 19.000 -0.163 0.000 1.087 37 A HN 0.952 nan 8.150 nan 0.000 0.504 38 Y N 3.898 124.132 120.300 -0.109 0.000 2.404 38 Y HA 0.515 5.065 4.550 -0.000 0.000 0.344 38 Y C -0.758 175.076 175.900 -0.110 0.000 0.970 38 Y CA -0.861 57.178 58.100 -0.101 0.000 1.180 38 Y CB 0.591 39.020 38.460 -0.052 0.000 1.138 38 Y HN 0.514 nan 8.280 nan 0.000 0.510 39 L N 10.043 130.895 121.223 -0.619 0.000 2.264 39 L HA 0.416 4.756 4.340 -0.000 0.000 0.287 39 L C -2.303 174.250 176.870 -0.528 0.000 1.039 39 L CA -2.099 52.434 54.840 -0.511 0.000 0.829 39 L CB 0.868 42.587 42.059 -0.567 0.000 1.211 39 L HN 0.510 nan 8.230 nan 0.000 0.427 40 P HA 0.061 nan 4.420 nan 0.000 0.275 40 P C -0.675 176.692 177.300 0.111 0.000 1.227 40 P CA -0.399 62.560 63.100 -0.234 0.000 0.781 40 P CB 1.547 33.194 31.700 -0.089 0.000 0.906 41 c N 4.916 123.632 118.600 0.193 0.000 3.296 41 c HA 0.312 4.882 4.570 -0.000 0.000 0.317 41 c C -0.492 173.738 174.090 0.235 0.000 1.040 41 c CA -0.608 55.853 56.329 0.220 0.000 1.352 41 c CB -0.379 42.300 42.510 0.281 0.000 1.797 41 c HN 0.480 nan 8.230 nan 0.000 0.552 42 K N 3.734 124.224 120.400 0.150 0.000 2.159 42 K HA 0.746 5.066 4.320 -0.000 0.000 0.266 42 K C -0.685 175.985 176.600 0.116 0.000 0.975 42 K CA -0.229 56.102 56.287 0.073 0.000 0.865 42 K CB 1.650 34.156 32.500 0.010 0.000 1.087 42 K HN 0.641 nan 8.250 nan 0.000 0.446 43 F N -1.690 118.261 119.950 0.002 0.000 2.603 43 F HA 0.565 5.092 4.527 -0.000 0.000 0.317 43 F C -0.614 175.182 175.800 -0.008 0.000 1.066 43 F CA -0.972 57.021 58.000 -0.011 0.000 0.941 43 F CB 1.504 40.490 39.000 -0.023 0.000 1.291 43 F HN 0.163 nan 8.300 nan 0.000 0.472 44 T N 3.373 118.023 114.554 0.160 0.000 2.807 44 T HA 0.603 4.953 4.350 -0.000 0.000 0.279 44 T C -0.408 174.385 174.700 0.155 0.000 0.993 44 T CA -0.581 61.564 62.100 0.075 0.000 0.970 44 T CB 1.445 70.335 68.868 0.037 0.000 0.950 44 T HN 0.568 nan 8.240 nan 0.000 0.441 45 L N 2.060 123.361 121.223 0.130 0.000 2.379 45 L HA 0.662 5.002 4.340 -0.000 0.000 0.269 45 L C 0.742 177.652 176.870 0.066 0.000 1.084 45 L CA -0.753 54.163 54.840 0.126 0.000 0.802 45 L CB 1.541 43.682 42.059 0.136 0.000 1.175 45 L HN 0.617 nan 8.230 nan 0.000 0.448 46 S N 1.104 116.836 115.700 0.053 0.000 2.651 46 S HA 0.448 4.918 4.470 -0.000 0.000 0.291 46 S C -1.873 172.745 174.600 0.029 0.000 1.141 46 S CA -1.481 56.739 58.200 0.033 0.000 1.027 46 S CB 1.562 64.777 63.200 0.026 0.000 1.043 46 S HN 0.361 nan 8.310 nan 0.000 0.530 47 P HA -0.157 nan 4.420 nan 0.000 0.217 47 P C 1.138 178.449 177.300 0.017 0.000 1.148 47 P CA 1.367 64.478 63.100 0.018 0.000 0.828 47 P CB -0.052 31.656 31.700 0.014 0.000 0.783 48 E N -0.491 119.718 120.200 0.015 0.000 2.347 48 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 48 E C -0.089 176.519 176.600 0.013 0.000 1.008 48 E CA 0.517 56.924 56.400 0.012 0.000 0.852 48 E CB -0.665 29.040 29.700 0.008 0.000 0.783 48 E HN 0.170 nan 8.360 nan 0.000 0.505 49 D N 2.211 122.622 120.400 0.018 0.000 2.545 49 D HA 0.026 4.666 4.640 -0.000 0.000 0.227 49 D C 0.140 176.453 176.300 0.023 0.000 1.150 49 D CA 0.280 54.292 54.000 0.019 0.000 1.046 49 D CB 0.787 41.605 40.800 0.030 0.000 1.098 49 D HN 0.346 nan 8.370 nan 0.000 0.502 50 Q N 0.037 119.847 119.800 0.016 0.000 2.319 50 Q HA 0.160 4.500 4.340 -0.000 0.000 0.202 50 Q C 1.305 177.314 176.000 0.015 0.000 0.896 50 Q CA -0.212 55.601 55.803 0.017 0.000 0.942 50 Q CB 0.864 29.609 28.738 0.012 0.000 1.083 50 Q HN 0.310 nan 8.270 nan 0.000 0.510 51 G N 2.335 111.141 108.800 0.010 0.000 2.653 51 G HA2 0.225 4.185 3.960 -0.000 0.000 0.265 51 G HA3 0.225 4.185 3.960 -0.000 0.000 0.265 51 G C -2.431 172.477 174.900 0.013 0.000 1.237 51 G CA -0.885 44.219 45.100 0.006 0.000 0.946 51 G HN -0.029 nan 8.290 nan 0.000 0.522 52 P HA 0.190 nan 4.420 nan 0.000 0.279 52 P C -0.460 176.853 177.300 0.022 0.000 1.239 52 P CA -0.656 62.455 63.100 0.018 0.000 0.789 52 P CB 1.436 33.140 31.700 0.007 0.000 0.933 53 L N 3.150 124.405 121.223 0.054 0.000 2.477 53 L HA 0.243 4.583 4.340 -0.000 0.000 0.272 53 L C -0.067 176.852 176.870 0.082 0.000 1.157 53 L CA 0.957 55.840 54.840 0.071 0.000 0.889 53 L CB -0.670 41.491 42.059 0.170 0.000 1.158 53 L HN 0.281 nan 8.230 nan 0.000 0.473 54 D N 5.428 125.844 120.400 0.027 0.000 2.346 54 D HA 0.289 4.929 4.640 -0.000 0.000 0.255 54 D C -1.104 175.203 176.300 0.012 0.000 1.276 54 D CA -0.331 53.688 54.000 0.031 0.000 0.941 54 D CB 0.418 41.213 40.800 -0.007 0.000 1.199 54 D HN 0.217 nan 8.370 nan 0.000 0.537 55 I N 2.568 123.204 120.570 0.109 0.000 2.460 55 I HA 0.455 4.625 4.170 -0.000 0.000 0.298 55 I C 0.528 176.753 176.117 0.181 0.000 0.989 55 I CA -0.871 60.481 61.300 0.087 0.000 1.173 55 I CB 1.334 39.413 38.000 0.131 0.000 1.338 55 I HN 0.425 nan 8.210 nan 0.000 0.456 56 E N 3.664 123.917 120.200 0.089 0.000 2.383 56 E HA 0.553 4.903 4.350 -0.000 0.000 0.275 56 E C -2.160 174.468 176.600 0.046 0.000 0.918 56 E CA -0.861 55.626 56.400 0.145 0.000 0.764 56 E CB 1.626 31.353 29.700 0.045 0.000 1.252 56 E HN 0.367 nan 8.360 nan 0.000 0.449 57 W N 1.632 122.964 121.300 0.053 0.000 2.627 57 W HA 0.598 5.258 4.660 -0.000 0.000 0.339 57 W C -0.900 175.586 176.519 -0.056 0.000 1.058 57 W CA -0.549 56.798 57.345 0.004 0.000 1.223 57 W CB 1.730 31.187 29.460 -0.005 0.000 1.389 57 W HN 0.401 nan 8.180 nan 0.000 0.541 58 L N 4.214 125.533 121.223 0.161 0.000 2.388 58 L HA 0.605 4.945 4.340 -0.000 0.000 0.264 58 L C -0.792 176.004 176.870 -0.124 0.000 0.998 58 L CA -1.051 53.778 54.840 -0.018 0.000 0.817 58 L CB 2.183 44.203 42.059 -0.064 0.000 1.338 58 L HN 0.331 nan 8.230 nan 0.000 0.414 59 I N 0.722 121.098 120.570 -0.323 0.000 2.433 59 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 59 I C -0.672 175.233 176.117 -0.354 0.000 1.001 59 I CA -0.077 60.881 61.300 -0.570 0.000 1.119 59 I CB 1.866 39.306 38.000 -0.934 0.000 1.289 59 I HN 0.549 nan 8.210 nan 0.000 0.438 60 S N 8.982 124.514 115.700 -0.281 0.000 2.528 60 S HA 0.419 4.889 4.470 -0.000 0.000 0.303 60 S C -2.482 172.037 174.600 -0.134 0.000 1.123 60 S CA -1.127 56.986 58.200 -0.145 0.000 1.138 60 S CB 0.882 64.038 63.200 -0.074 0.000 0.984 60 S HN 0.451 nan 8.310 nan 0.000 0.474 61 P HA 0.260 nan 4.420 nan 0.000 0.279 61 P C 0.443 177.745 177.300 0.003 0.000 1.239 61 P CA -0.366 62.709 63.100 -0.042 0.000 0.789 61 P CB 1.183 32.905 31.700 0.037 0.000 0.933 62 A N 3.170 126.002 122.820 0.020 0.000 1.972 62 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 62 A C 1.771 179.372 177.584 0.027 0.000 1.169 62 A CA 1.651 53.704 52.037 0.025 0.000 0.635 62 A CB -1.206 17.814 19.000 0.034 0.000 0.810 62 A HN 0.447 nan 8.150 nan 0.000 0.446 63 D N 0.572 120.994 120.400 0.037 0.000 2.177 63 D HA -0.143 4.497 4.640 -0.000 0.000 0.189 63 D C 0.600 176.917 176.300 0.029 0.000 1.002 63 D CA 1.838 55.861 54.000 0.037 0.000 0.845 63 D CB -0.305 40.526 40.800 0.052 0.000 0.960 63 D HN 0.779 nan 8.370 nan 0.000 0.447 64 N N -1.255 117.465 118.700 0.033 0.000 2.577 64 N HA 0.178 4.918 4.740 -0.000 0.000 0.285 64 N C 0.333 175.856 175.510 0.022 0.000 1.309 64 N CA -0.624 52.442 53.050 0.026 0.000 0.798 64 N CB 0.650 39.154 38.487 0.029 0.000 1.463 64 N HN -0.294 nan 8.380 nan 0.000 0.518 65 Q N -0.233 119.577 119.800 0.016 0.000 2.224 65 Q HA -0.077 4.263 4.340 -0.000 0.000 0.203 65 Q C -0.160 175.847 176.000 0.012 0.000 0.970 65 Q CA 1.071 56.880 55.803 0.011 0.000 0.865 65 Q CB -0.471 28.272 28.738 0.008 0.000 0.922 65 Q HN 0.756 nan 8.270 nan 0.000 0.445 66 K N 0.201 120.614 120.400 0.022 0.000 2.276 66 K HA 0.365 4.685 4.320 -0.000 0.000 0.259 66 K C -0.283 176.325 176.600 0.014 0.000 1.001 66 K CA -0.147 56.154 56.287 0.025 0.000 0.927 66 K CB 1.108 33.635 32.500 0.045 0.000 0.969 66 K HN -0.261 nan 8.250 nan 0.000 0.490 67 V N 1.104 121.019 119.914 0.002 0.000 3.087 67 V HA 0.089 4.209 4.120 -0.000 0.000 0.306 67 V C -1.274 174.800 176.094 -0.032 0.000 1.187 67 V CA -0.899 61.389 62.300 -0.021 0.000 0.999 67 V CB 1.825 33.638 31.823 -0.017 0.000 1.049 67 V HN 1.020 nan 8.190 nan 0.000 0.431 68 D N 1.931 122.296 120.400 -0.058 0.000 2.697 68 D HA -0.139 4.501 4.640 -0.000 0.000 0.238 68 D C 0.017 176.281 176.300 -0.061 0.000 1.152 68 D CA 0.776 54.737 54.000 -0.065 0.000 0.666 68 D CB -0.453 40.317 40.800 -0.051 0.000 1.037 68 D HN 0.499 nan 8.370 nan 0.000 0.423 69 Q N 0.017 119.772 119.800 -0.075 0.000 2.331 69 Q HA 0.361 4.700 4.340 -0.000 0.000 0.257 69 Q C 0.603 176.552 176.000 -0.085 0.000 0.957 69 Q CA -0.682 55.101 55.803 -0.034 0.000 0.923 69 Q CB 1.557 30.337 28.738 0.070 0.000 1.212 69 Q HN 0.194 nan 8.270 nan 0.000 0.443 70 V N 2.548 122.412 119.914 -0.084 0.000 2.752 70 V HA -0.075 4.045 4.120 -0.000 0.000 0.306 70 V C 1.457 177.544 176.094 -0.011 0.000 1.099 70 V CA 0.604 62.831 62.300 -0.121 0.000 1.240 70 V CB -0.657 30.923 31.823 -0.406 0.000 0.887 70 V HN 0.858 nan 8.190 nan 0.000 0.499 71 I N 1.464 122.054 120.570 0.033 0.000 3.883 71 I HA 0.587 4.757 4.170 -0.000 0.000 0.305 71 I C 0.555 176.798 176.117 0.209 0.000 1.247 71 I CA 0.475 61.839 61.300 0.106 0.000 1.350 71 I CB 0.803 38.777 38.000 -0.043 0.000 1.194 71 I HN 0.567 nan 8.210 nan 0.000 0.441 72 I N 1.085 121.778 120.570 0.205 0.000 2.842 72 I HA 0.471 4.641 4.170 -0.000 0.000 0.297 72 I C -2.164 174.176 176.117 0.372 0.000 1.380 72 I CA -0.664 60.787 61.300 0.252 0.000 1.018 72 I CB 2.762 40.706 38.000 -0.093 0.000 1.311 72 I HN 0.042 nan 8.210 nan 0.000 0.439 73 L N 6.106 127.653 121.223 0.540 0.000 2.401 73 L HA 0.495 4.835 4.340 -0.000 0.000 0.266 73 L C -1.861 175.436 176.870 0.711 0.000 0.991 73 L CA -0.786 54.389 54.840 0.559 0.000 0.818 73 L CB 2.365 44.706 42.059 0.471 0.000 1.321 73 L HN 0.567 nan 8.230 nan 0.000 0.413 74 Y N 2.887 123.440 120.300 0.421 0.000 2.332 74 Y HA 0.589 5.139 4.550 -0.000 0.000 0.326 74 Y C -0.549 175.450 175.900 0.165 0.000 0.978 74 Y CA -0.450 57.785 58.100 0.226 0.000 1.205 74 Y CB 1.627 40.046 38.460 -0.068 0.000 1.131 74 Y HN 0.516 nan 8.280 nan 0.000 0.462 75 S N 2.815 118.419 115.700 -0.160 0.000 2.537 75 S HA 0.581 5.051 4.470 -0.000 0.000 0.270 75 S C 0.124 174.624 174.600 -0.166 0.000 1.142 75 S CA -0.482 57.640 58.200 -0.129 0.000 0.870 75 S CB 1.219 64.441 63.200 0.038 0.000 1.112 75 S HN 1.753 nan 8.310 nan 0.000 0.466 76 G N 1.553 110.259 108.800 -0.156 0.000 2.249 76 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.273 76 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.273 76 G C 0.268 175.057 174.900 -0.184 0.000 1.036 76 G CA 0.936 45.974 45.100 -0.104 0.000 0.824 76 G HN 1.827 nan 8.290 nan 0.000 0.504 77 D N -1.804 118.362 120.400 -0.389 0.000 2.911 77 D HA -0.169 4.471 4.640 -0.000 0.000 0.227 77 D C 0.536 176.646 176.300 -0.318 0.000 1.164 77 D CA 2.139 55.926 54.000 -0.355 0.000 0.782 77 D CB -0.610 40.156 40.800 -0.056 0.000 1.094 77 D HN 0.846 nan 8.370 nan 0.000 0.425 78 K N -0.124 120.013 120.400 -0.438 0.000 2.371 78 K HA 0.573 4.893 4.320 -0.000 0.000 0.251 78 K C -0.095 176.301 176.600 -0.341 0.000 0.934 78 K CA -0.956 55.132 56.287 -0.332 0.000 0.798 78 K CB 1.594 33.871 32.500 -0.371 0.000 1.204 78 K HN 0.036 nan 8.250 nan 0.000 0.427 79 I N 3.006 123.462 120.570 -0.190 0.000 2.365 79 I HA 0.238 4.408 4.170 -0.000 0.000 0.291 79 I C -0.905 175.062 176.117 -0.250 0.000 1.004 79 I CA -0.584 60.750 61.300 0.058 0.000 1.311 79 I CB 0.496 38.682 38.000 0.310 0.000 1.401 79 I HN 0.421 nan 8.210 nan 0.000 0.491 80 Y N 3.829 124.287 120.300 0.263 0.000 2.350 80 Y HA 0.286 4.836 4.550 -0.000 0.000 0.338 80 Y C 0.056 176.071 175.900 0.192 0.000 0.961 80 Y CA -0.941 57.263 58.100 0.174 0.000 1.100 80 Y CB 1.289 39.881 38.460 0.221 0.000 1.179 80 Y HN 0.606 nan 8.280 nan 0.000 0.454 81 D N -1.032 119.438 120.400 0.117 0.000 2.562 81 D HA 0.055 4.695 4.640 -0.000 0.000 0.246 81 D C -0.362 175.905 176.300 -0.054 0.000 1.347 81 D CA -0.089 53.960 54.000 0.081 0.000 0.800 81 D CB -0.011 40.825 40.800 0.060 0.000 1.111 81 D HN 0.386 nan 8.370 nan 0.000 0.508 82 D N -0.117 120.113 120.400 -0.283 0.000 3.139 82 D HA 0.174 4.814 4.640 -0.000 0.000 0.268 82 D C -0.289 175.849 176.300 -0.271 0.000 1.322 82 D CA -0.297 53.574 54.000 -0.214 0.000 0.940 82 D CB -0.204 40.498 40.800 -0.164 0.000 1.050 82 D HN 0.067 nan 8.370 nan 0.000 0.503 83 Y N -0.421 119.937 120.300 0.096 0.000 2.576 83 Y HA 0.222 4.772 4.550 -0.000 0.000 0.282 83 Y C 0.092 176.068 175.900 0.127 0.000 1.139 83 Y CA -0.098 58.066 58.100 0.107 0.000 1.265 83 Y CB 0.057 38.592 38.460 0.125 0.000 1.376 83 Y HN 0.044 nan 8.280 nan 0.000 0.511 84 Y N 3.162 123.563 120.300 0.168 0.000 2.593 84 Y HA 0.359 4.909 4.550 -0.000 0.000 0.331 84 Y C -2.026 173.901 175.900 0.044 0.000 0.986 84 Y CA -3.516 54.637 58.100 0.088 0.000 1.262 84 Y CB 1.098 39.600 38.460 0.070 0.000 1.098 84 Y HN -0.046 nan 8.280 nan 0.000 0.506 85 P HA -0.186 nan 4.420 nan 0.000 0.216 85 P C 0.857 178.092 177.300 -0.108 0.000 1.153 85 P CA 1.721 64.741 63.100 -0.134 0.000 0.858 85 P CB 0.485 32.085 31.700 -0.168 0.000 0.789 86 D N -1.325 118.951 120.400 -0.207 0.000 2.310 86 D HA -0.037 4.602 4.640 -0.000 0.000 0.212 86 D C 1.344 177.704 176.300 0.101 0.000 0.965 86 D CA 0.815 54.788 54.000 -0.044 0.000 0.879 86 D CB -0.327 40.451 40.800 -0.037 0.000 0.921 86 D HN 0.243 nan 8.370 nan 0.000 0.510 87 L N 0.126 121.466 121.223 0.195 0.000 2.818 87 L HA 0.141 4.481 4.340 -0.000 0.000 0.243 87 L C 0.707 177.612 176.870 0.059 0.000 1.185 87 L CA -0.327 54.605 54.840 0.154 0.000 0.988 87 L CB 0.278 42.465 42.059 0.214 0.000 1.292 87 L HN -0.223 nan 8.230 nan 0.000 0.519 88 K N 0.946 121.371 120.400 0.041 0.000 2.436 88 K HA 0.152 4.471 4.320 -0.000 0.000 0.282 88 K C 1.194 177.795 176.600 0.001 0.000 1.044 88 K CA 0.970 57.265 56.287 0.013 0.000 1.028 88 K CB 0.324 32.827 32.500 0.006 0.000 0.919 88 K HN 0.268 nan 8.250 nan 0.000 0.474 89 G N 4.079 112.870 108.800 -0.014 0.000 2.168 89 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.263 89 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.263 89 G C 0.490 175.381 174.900 -0.014 0.000 0.977 89 G CA 0.519 45.630 45.100 0.017 0.000 0.659 89 G HN 0.770 nan 8.290 nan 0.000 0.533 90 R N -1.088 119.324 120.500 -0.146 0.000 2.509 90 R HA 0.377 4.716 4.340 -0.000 0.000 0.297 90 R C -0.107 175.958 176.300 -0.391 0.000 0.951 90 R CA 0.106 56.105 56.100 -0.168 0.000 1.103 90 R CB 1.481 31.755 30.300 -0.043 0.000 1.283 90 R HN 0.286 nan 8.270 nan 0.000 0.534 91 V N 1.910 121.459 119.914 -0.610 0.000 2.487 91 V HA 0.353 4.473 4.120 -0.000 0.000 0.298 91 V C -0.988 174.611 176.094 -0.825 0.000 1.028 91 V CA -0.899 61.046 62.300 -0.592 0.000 0.860 91 V CB 1.500 33.122 31.823 -0.335 0.000 0.991 91 V HN 0.286 nan 8.190 nan 0.000 0.427 92 H N 3.055 122.008 119.070 -0.195 0.000 2.930 92 H HA 0.618 5.174 4.556 -0.000 0.000 0.371 92 H C -1.124 174.085 175.328 -0.199 0.000 1.169 92 H CA -0.800 55.158 56.048 -0.150 0.000 1.157 92 H CB 1.071 30.813 29.762 -0.033 0.000 1.789 92 H HN 0.428 nan 8.280 nan 0.000 0.547 93 F N 1.249 121.266 119.950 0.112 0.000 2.529 93 F HA 0.076 4.603 4.527 -0.000 0.000 0.365 93 F C 1.862 177.714 175.800 0.087 0.000 1.102 93 F CA 0.309 58.354 58.000 0.075 0.000 1.271 93 F CB 1.009 40.060 39.000 0.086 0.000 1.120 93 F HN 0.779 nan 8.300 nan 0.000 0.579 94 T N -1.887 112.840 114.554 0.288 0.000 2.978 94 T HA -0.018 4.332 4.350 -0.000 0.000 0.262 94 T C 1.054 175.849 174.700 0.158 0.000 1.063 94 T CA 0.423 62.649 62.100 0.210 0.000 1.140 94 T CB -0.141 68.902 68.868 0.292 0.000 0.886 94 T HN 0.419 nan 8.240 nan 0.000 0.470 95 S N 2.141 117.939 115.700 0.163 0.000 2.584 95 S HA 0.238 4.708 4.470 -0.000 0.000 0.273 95 S C 1.298 175.928 174.600 0.050 0.000 1.311 95 S CA -0.450 57.797 58.200 0.079 0.000 1.034 95 S CB 0.633 63.859 63.200 0.043 0.000 0.939 95 S HN 0.582 nan 8.310 nan 0.000 0.513 96 N N 3.082 121.797 118.700 0.025 0.000 2.207 96 N HA -0.017 4.722 4.740 -0.000 0.000 0.182 96 N C -0.043 175.465 175.510 -0.003 0.000 1.020 96 N CA 0.783 53.843 53.050 0.017 0.000 0.858 96 N CB -0.355 38.140 38.487 0.013 0.000 0.991 96 N HN 0.560 nan 8.380 nan 0.000 0.427 97 D N -0.225 120.163 120.400 -0.020 0.000 2.540 97 D HA 0.143 4.783 4.640 -0.000 0.000 0.251 97 D C 0.762 177.014 176.300 -0.080 0.000 1.159 97 D CA -0.309 53.669 54.000 -0.035 0.000 0.974 97 D CB 0.063 40.847 40.800 -0.026 0.000 0.996 97 D HN 0.223 nan 8.370 nan 0.000 0.512 98 L N 3.055 124.190 121.223 -0.145 0.000 2.093 98 L HA -0.097 4.242 4.340 -0.000 0.000 0.208 98 L C 2.120 178.893 176.870 -0.161 0.000 1.085 98 L CA 1.070 55.757 54.840 -0.255 0.000 0.755 98 L CB -0.048 41.624 42.059 -0.645 0.000 0.904 98 L HN 0.273 nan 8.230 nan 0.000 0.435 99 K N -1.568 118.776 120.400 -0.093 0.000 2.515 99 K HA -0.007 4.313 4.320 -0.000 0.000 0.196 99 K C 1.195 177.817 176.600 0.035 0.000 1.038 99 K CA 1.053 57.378 56.287 0.064 0.000 0.967 99 K CB -0.127 32.446 32.500 0.123 0.000 0.780 99 K HN 0.150 nan 8.250 nan 0.000 0.483 100 S N 0.560 116.214 115.700 -0.077 0.000 2.614 100 S HA 0.212 4.682 4.470 -0.000 0.000 0.230 100 S C 0.731 175.136 174.600 -0.326 0.000 0.952 100 S CA 0.197 58.317 58.200 -0.133 0.000 0.949 100 S CB 0.671 63.818 63.200 -0.089 0.000 0.786 100 S HN 0.711 nan 8.310 nan 0.000 0.478 101 G N 1.843 110.244 108.800 -0.665 0.000 2.147 101 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.128 101 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.128 101 G C -0.650 173.634 174.900 -1.027 0.000 1.026 101 G CA -0.328 43.907 45.100 -1.442 0.000 0.693 101 G HN 0.395 nan 8.290 nan 0.000 0.499 102 D N 0.167 120.272 120.400 -0.492 0.000 2.346 102 D HA 0.639 5.279 4.640 -0.000 0.000 0.255 102 D C 0.695 177.077 176.300 0.136 0.000 1.276 102 D CA 0.287 54.235 54.000 -0.086 0.000 0.941 102 D CB 0.683 41.461 40.800 -0.038 0.000 1.199 102 D HN 0.485 nan 8.370 nan 0.000 0.537 103 A N 2.305 125.344 122.820 0.364 0.000 2.462 103 A HA 0.309 4.629 4.320 -0.000 0.000 0.261 103 A C 0.640 178.627 177.584 0.673 0.000 1.323 103 A CA -0.334 51.985 52.037 0.469 0.000 0.913 103 A CB -0.088 19.187 19.000 0.459 0.000 1.028 103 A HN 0.359 nan 8.150 nan 0.000 0.511 104 S N 0.503 116.458 115.700 0.424 0.000 2.572 104 S HA 0.471 4.941 4.470 -0.000 0.000 0.279 104 S C 0.200 174.885 174.600 0.142 0.000 1.341 104 S CA 0.072 58.416 58.200 0.240 0.000 1.043 104 S CB 0.438 63.658 63.200 0.033 0.000 0.887 104 S HN 0.599 nan 8.310 nan 0.000 0.516 105 I N -0.222 120.177 120.570 -0.285 0.000 2.892 105 I HA 0.617 4.787 4.170 -0.000 0.000 0.306 105 I C -0.523 175.396 176.117 -0.331 0.000 1.078 105 I CA -1.162 59.889 61.300 -0.415 0.000 1.032 105 I CB 2.060 39.497 38.000 -0.939 0.000 1.229 105 I HN 0.700 nan 8.210 nan 0.000 0.435 106 N N 2.405 121.015 118.700 -0.151 0.000 2.370 106 N HA 0.635 5.375 4.740 -0.000 0.000 0.303 106 N C -1.463 173.943 175.510 -0.172 0.000 1.103 106 N CA -0.855 52.137 53.050 -0.097 0.000 0.848 106 N CB 2.708 41.245 38.487 0.083 0.000 1.235 106 N HN 0.448 nan 8.380 nan 0.000 0.496 107 V N 1.255 121.057 119.914 -0.186 0.000 2.350 107 V HA 0.260 4.380 4.120 -0.000 0.000 0.285 107 V C 0.544 176.597 176.094 -0.069 0.000 1.014 107 V CA -0.623 61.576 62.300 -0.168 0.000 0.831 107 V CB 0.730 32.416 31.823 -0.227 0.000 1.000 107 V HN 0.915 nan 8.190 nan 0.000 0.433 108 T N 1.257 115.802 114.554 -0.014 0.000 2.902 108 T HA 0.359 4.709 4.350 -0.000 0.000 0.280 108 T C 0.590 175.301 174.700 0.018 0.000 0.992 108 T CA -0.454 61.664 62.100 0.030 0.000 1.015 108 T CB 0.886 69.816 68.868 0.102 0.000 1.044 108 T HN 0.637 nan 8.240 nan 0.000 0.520 109 N N 0.578 119.291 118.700 0.021 0.000 2.714 109 N HA -0.141 4.599 4.740 -0.000 0.000 0.253 109 N C -0.547 174.973 175.510 0.017 0.000 1.024 109 N CA 0.163 53.224 53.050 0.019 0.000 0.726 109 N CB -1.402 37.100 38.487 0.026 0.000 0.908 109 N HN 0.750 nan 8.380 nan 0.000 0.542 110 L N 0.940 122.169 121.223 0.010 0.000 2.540 110 L HA -0.059 4.281 4.340 -0.000 0.000 0.276 110 L C 1.244 178.128 176.870 0.024 0.000 1.212 110 L CA 0.881 55.728 54.840 0.012 0.000 0.893 110 L CB 0.305 42.365 42.059 0.001 0.000 1.138 110 L HN 0.263 nan 8.230 nan 0.000 0.491 111 Q N 2.261 122.083 119.800 0.037 0.000 2.359 111 Q HA 0.342 4.682 4.340 -0.000 0.000 0.275 111 Q C 0.705 176.735 176.000 0.050 0.000 1.082 111 Q CA -0.922 54.906 55.803 0.041 0.000 0.849 111 Q CB 2.110 30.876 28.738 0.046 0.000 1.377 111 Q HN 0.555 nan 8.270 nan 0.000 0.452 112 L N 0.422 121.671 121.223 0.044 0.000 2.265 112 L HA -0.172 4.168 4.340 -0.000 0.000 0.215 112 L C 2.096 179.003 176.870 0.061 0.000 1.117 112 L CA 1.343 56.212 54.840 0.048 0.000 0.782 112 L CB -0.393 41.688 42.059 0.036 0.000 0.914 112 L HN 0.715 nan 8.230 nan 0.000 0.441 113 S N -1.859 113.882 115.700 0.067 0.000 2.515 113 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 113 S C 1.259 175.930 174.600 0.119 0.000 0.987 113 S CA 0.634 58.885 58.200 0.084 0.000 0.936 113 S CB -0.232 63.016 63.200 0.080 0.000 0.766 113 S HN 0.356 nan 8.310 nan 0.000 0.528 114 D N 1.512 121.988 120.400 0.126 0.000 2.363 114 D HA 0.195 4.834 4.640 -0.000 0.000 0.220 114 D C 0.430 176.859 176.300 0.216 0.000 0.994 114 D CA 0.118 54.227 54.000 0.182 0.000 0.890 114 D CB -0.300 40.593 40.800 0.155 0.000 0.906 114 D HN 0.489 nan 8.370 nan 0.000 0.530 115 I N 0.975 121.631 120.570 0.144 0.000 2.662 115 I HA 0.255 4.425 4.170 -0.000 0.000 0.285 115 I C 1.219 177.410 176.117 0.124 0.000 1.161 115 I CA 0.462 61.846 61.300 0.140 0.000 1.415 115 I CB 0.399 38.452 38.000 0.088 0.000 1.385 115 I HN -0.040 nan 8.210 nan 0.000 0.552 116 G N 3.896 112.798 108.800 0.170 0.000 2.315 116 G HA2 0.223 4.183 3.960 -0.000 0.000 0.294 116 G HA3 0.223 4.183 3.960 -0.000 0.000 0.294 116 G C -1.228 173.767 174.900 0.159 0.000 1.300 116 G CA -0.738 44.404 45.100 0.070 0.000 0.843 116 G HN 0.352 nan 8.290 nan 0.000 0.527 117 T N 0.906 115.500 114.554 0.067 0.000 2.767 117 T HA 0.571 4.921 4.350 -0.000 0.000 0.288 117 T C -1.076 173.610 174.700 -0.023 0.000 0.963 117 T CA 0.266 62.453 62.100 0.145 0.000 1.019 117 T CB 0.594 69.568 68.868 0.177 0.000 0.923 117 T HN 0.322 nan 8.240 nan 0.000 0.468 118 Y N 2.057 122.379 120.300 0.037 0.000 2.341 118 Y HA 0.454 5.004 4.550 -0.000 0.000 0.337 118 Y C 0.547 176.505 175.900 0.096 0.000 1.014 118 Y CA -0.886 57.288 58.100 0.124 0.000 1.111 118 Y CB 1.536 40.126 38.460 0.216 0.000 1.194 118 Y HN 0.480 nan 8.280 nan 0.000 0.462 119 Q N 2.983 122.867 119.800 0.140 0.000 2.330 119 Q HA 0.458 4.798 4.340 -0.000 0.000 0.269 119 Q C -1.580 174.151 176.000 -0.449 0.000 1.022 119 Q CA -0.726 55.002 55.803 -0.124 0.000 0.796 119 Q CB 1.679 30.350 28.738 -0.112 0.000 1.271 119 Q HN 0.863 nan 8.270 nan 0.000 0.450 120 c N 5.478 123.566 118.600 -0.852 0.000 2.239 120 c HA 0.495 5.065 4.570 -0.000 0.000 0.325 120 c C -0.668 173.062 174.090 -0.601 0.000 1.231 120 c CA -0.408 55.162 56.329 -1.266 0.000 1.652 120 c CB -0.561 41.026 42.510 -1.538 0.000 2.284 120 c HN 0.743 nan 8.230 nan 0.000 0.499 121 K N 5.018 125.150 120.400 -0.446 0.000 2.240 121 K HA 0.602 4.922 4.320 -0.000 0.000 0.271 121 K C -1.005 175.442 176.600 -0.256 0.000 1.018 121 K CA -0.427 55.697 56.287 -0.273 0.000 0.874 121 K CB 1.822 34.211 32.500 -0.185 0.000 1.098 121 K HN 0.502 nan 8.250 nan 0.000 0.458 122 V N 4.149 123.906 119.914 -0.262 0.000 2.409 122 V HA 0.291 4.411 4.120 -0.000 0.000 0.291 122 V C -0.470 175.476 176.094 -0.247 0.000 1.020 122 V CA -0.809 61.291 62.300 -0.334 0.000 0.848 122 V CB 1.366 32.866 31.823 -0.538 0.000 0.990 122 V HN 0.662 nan 8.190 nan 0.000 0.430 123 K N 3.898 124.179 120.400 -0.199 0.000 2.292 123 K HA 0.664 4.984 4.320 -0.000 0.000 0.257 123 K C -0.700 175.830 176.600 -0.116 0.000 0.940 123 K CA -0.814 55.395 56.287 -0.130 0.000 0.811 123 K CB 2.291 34.741 32.500 -0.083 0.000 1.120 123 K HN 0.496 nan 8.250 nan 0.000 0.428 124 K N 2.235 122.586 120.400 -0.082 0.000 2.790 124 K HA 0.279 4.598 4.320 -0.000 0.000 0.253 124 K C -1.253 175.334 176.600 -0.022 0.000 1.082 124 K CA -0.345 55.918 56.287 -0.040 0.000 1.067 124 K CB 1.331 33.816 32.500 -0.024 0.000 1.284 124 K HN 0.803 nan 8.250 nan 0.000 0.529 125 A N 3.891 126.700 122.820 -0.018 0.000 2.531 125 A HA 0.207 4.527 4.320 -0.000 0.000 0.236 125 A C -1.611 175.969 177.584 -0.007 0.000 1.062 125 A CA -0.744 51.284 52.037 -0.016 0.000 0.760 125 A CB -0.036 18.956 19.000 -0.014 0.000 0.995 125 A HN 0.589 nan 8.150 nan 0.000 0.501 126 P HA 0.053 nan 4.420 nan 0.000 0.249 126 P C 0.752 178.041 177.300 -0.017 0.000 1.229 126 P CA 0.647 63.740 63.100 -0.012 0.000 0.788 126 P CB -0.189 31.506 31.700 -0.009 0.000 1.072 127 G N 0.383 109.172 108.800 -0.018 0.000 2.442 127 G HA2 0.407 4.367 3.960 -0.000 0.000 0.249 127 G HA3 0.407 4.367 3.960 -0.000 0.000 0.249 127 G C -0.607 174.266 174.900 -0.045 0.000 1.263 127 G CA 0.049 45.135 45.100 -0.024 0.000 0.846 127 G HN 0.037 nan 8.290 nan 0.000 0.555 128 V N 0.395 120.280 119.914 -0.049 0.000 2.851 128 V HA 0.851 4.971 4.120 -0.000 0.000 0.307 128 V C -0.015 176.039 176.094 -0.067 0.000 1.129 128 V CA -0.671 61.588 62.300 -0.069 0.000 0.932 128 V CB 1.258 33.045 31.823 -0.060 0.000 1.024 128 V HN 1.390 nan 8.190 nan 0.000 0.426 129 A N 3.620 126.384 122.820 -0.094 0.000 2.549 129 A HA 0.976 5.296 4.320 -0.000 0.000 0.297 129 A C -0.939 176.574 177.584 -0.118 0.000 1.061 129 A CA -0.422 51.565 52.037 -0.083 0.000 0.690 129 A CB 2.109 21.074 19.000 -0.059 0.000 1.287 129 A HN 1.364 nan 8.150 nan 0.000 0.402 130 N N 0.118 118.753 118.700 -0.108 0.000 2.571 130 N HA 0.792 5.532 4.740 -0.000 0.000 0.273 130 N C -1.084 174.347 175.510 -0.132 0.000 1.340 130 N CA -0.785 52.176 53.050 -0.149 0.000 0.789 130 N CB 1.780 40.178 38.487 -0.148 0.000 1.514 130 N HN 0.762 nan 8.380 nan 0.000 0.499 131 K N -0.287 120.004 120.400 -0.180 0.000 2.532 131 K HA 0.496 4.816 4.320 -0.000 0.000 0.265 131 K C -1.642 174.859 176.600 -0.164 0.000 0.948 131 K CA -1.001 55.200 56.287 -0.143 0.000 0.842 131 K CB 2.091 34.523 32.500 -0.115 0.000 1.392 131 K HN 0.474 nan 8.250 nan 0.000 0.436 132 K N 2.112 122.435 120.400 -0.129 0.000 2.207 132 K HA 0.530 4.850 4.320 -0.000 0.000 0.255 132 K C -0.949 175.520 176.600 -0.218 0.000 0.941 132 K CA -0.715 55.480 56.287 -0.153 0.000 0.825 132 K CB 1.683 34.092 32.500 -0.152 0.000 1.119 132 K HN 0.487 nan 8.250 nan 0.000 0.430 133 I N 3.232 123.710 120.570 -0.154 0.000 2.447 133 I HA 0.197 4.367 4.170 -0.000 0.000 0.287 133 I C -0.528 175.505 176.117 -0.140 0.000 1.023 133 I CA -0.919 60.288 61.300 -0.156 0.000 1.083 133 I CB 1.377 39.397 38.000 0.034 0.000 1.245 133 I HN 0.483 nan 8.210 nan 0.000 0.434 134 H N 6.450 125.589 119.070 0.117 0.000 2.761 134 H HA 0.296 4.852 4.556 -0.000 0.000 0.284 134 H C -0.539 174.848 175.328 0.099 0.000 1.105 134 H CA -0.683 55.436 56.048 0.119 0.000 1.352 134 H CB 1.412 31.218 29.762 0.073 0.000 1.423 134 H HN 0.312 nan 8.280 nan 0.000 0.464 135 L N 4.356 125.714 121.223 0.226 0.000 2.312 135 L HA 0.352 4.692 4.340 -0.000 0.000 0.281 135 L C -0.666 176.280 176.870 0.127 0.000 1.070 135 L CA -0.450 54.454 54.840 0.107 0.000 0.805 135 L CB 1.294 43.342 42.059 -0.018 0.000 1.174 135 L HN 0.289 nan 8.230 nan 0.000 0.434 136 V N 5.349 125.307 119.914 0.073 0.000 2.638 136 V HA 0.515 4.635 4.120 -0.000 0.000 0.306 136 V C -0.694 175.425 176.094 0.041 0.000 1.052 136 V CA -0.723 61.615 62.300 0.064 0.000 0.885 136 V CB 2.026 33.882 31.823 0.055 0.000 0.999 136 V HN 0.528 nan 8.190 nan 0.000 0.424 137 V N 6.129 126.069 119.914 0.043 0.000 2.417 137 V HA 0.542 4.662 4.120 -0.000 0.000 0.291 137 V C -0.308 175.803 176.094 0.028 0.000 1.024 137 V CA -0.495 61.824 62.300 0.032 0.000 0.861 137 V CB 1.593 33.438 31.823 0.037 0.000 0.985 137 V HN 0.639 nan 8.190 nan 0.000 0.436 138 L N 4.829 126.065 121.223 0.022 0.000 2.329 138 L HA 0.598 4.938 4.340 -0.000 0.000 0.279 138 L C 0.171 177.051 176.870 0.016 0.000 1.014 138 L CA -0.801 54.051 54.840 0.019 0.000 0.814 138 L CB 1.868 43.937 42.059 0.017 0.000 1.257 138 L HN 0.358 nan 8.230 nan 0.000 0.424 139 V N 0.000 119.923 119.914 0.016 0.000 2.409 139 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 139 V CA 0.000 62.308 62.300 0.014 0.000 1.235 139 V CB 0.000 31.831 31.823 0.013 0.000 1.184 139 V HN 0.000 nan 8.190 nan 0.000 0.556