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_G 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 0.000 177.595 177.584 0.018 0.000 1.274 17 A CA 0.000 52.049 52.037 0.020 0.000 0.836 17 A CB 0.000 19.009 19.000 0.015 0.000 0.831 18 R N 1.307 121.817 120.500 0.016 0.000 2.090 18 R HA 0.283 4.623 4.340 -0.000 0.000 0.219 18 R C 0.752 177.060 176.300 0.013 0.000 1.100 18 R CA 2.063 58.171 56.100 0.012 0.000 0.991 18 R CB 0.010 30.316 30.300 0.009 0.000 0.893 18 R HN 0.823 nan 8.270 nan 0.000 0.443 19 S N -1.556 114.153 115.700 0.016 0.000 2.671 19 S HA 0.313 4.783 4.470 -0.000 0.000 0.277 19 S C -0.901 173.714 174.600 0.026 0.000 1.165 19 S CA -1.026 57.183 58.200 0.015 0.000 0.822 19 S CB 0.634 63.838 63.200 0.007 0.000 1.150 19 S HN 0.154 nan 8.310 nan 0.000 0.479 20 L N 2.817 124.053 121.223 0.022 0.000 2.477 20 L HA 0.501 4.841 4.340 -0.000 0.000 0.272 20 L C -0.241 176.646 176.870 0.028 0.000 1.157 20 L CA 0.390 55.251 54.840 0.035 0.000 0.889 20 L CB 0.399 42.458 42.059 -0.001 0.000 1.158 20 L HN 0.979 nan 8.230 nan 0.000 0.473 21 S N 5.009 120.746 115.700 0.063 0.000 2.549 21 S HA 0.635 5.105 4.470 -0.000 0.000 0.280 21 S C -0.708 173.945 174.600 0.090 0.000 1.109 21 S CA -0.945 57.285 58.200 0.050 0.000 0.905 21 S CB 1.679 64.902 63.200 0.038 0.000 1.081 21 S HN 0.497 nan 8.310 nan 0.000 0.477 22 I N 2.144 122.749 120.570 0.059 0.000 2.359 22 I HA 0.302 4.472 4.170 -0.000 0.000 0.294 22 I C -0.004 176.144 176.117 0.052 0.000 0.987 22 I CA -0.471 60.875 61.300 0.077 0.000 1.225 22 I CB 1.983 40.000 38.000 0.028 0.000 1.366 22 I HN 0.688 nan 8.210 nan 0.000 0.466 23 T N 3.929 118.518 114.554 0.059 0.000 2.737 23 T HA 0.174 4.524 4.350 -0.000 0.000 0.296 23 T C -0.137 174.587 174.700 0.040 0.000 0.922 23 T CA -0.130 61.995 62.100 0.042 0.000 1.079 23 T CB 0.135 69.026 68.868 0.038 0.000 0.892 23 T HN 0.810 nan 8.240 nan 0.000 0.514 24 T N 4.659 119.232 114.554 0.032 0.000 3.069 24 T HA -0.066 4.284 4.350 -0.000 0.000 0.450 24 T C -2.155 172.562 174.700 0.028 0.000 0.775 24 T CA -0.517 61.602 62.100 0.032 0.000 2.370 24 T CB -0.868 68.024 68.868 0.040 0.000 1.690 24 T HN 0.438 nan 8.240 nan 0.000 0.649 25 P HA 0.206 nan 4.420 nan 0.000 0.233 25 P C 0.406 177.714 177.300 0.014 0.000 1.167 25 P CA 0.959 64.063 63.100 0.007 0.000 0.770 25 P CB 0.455 32.156 31.700 0.003 0.000 0.837 26 E N -0.852 119.369 120.200 0.035 0.000 2.356 26 E HA 0.512 4.862 4.350 -0.000 0.000 0.275 26 E C -1.309 175.337 176.600 0.077 0.000 0.904 26 E CA -0.721 55.717 56.400 0.063 0.000 0.757 26 E CB 1.992 31.740 29.700 0.080 0.000 1.232 26 E HN -0.197 nan 8.360 nan 0.000 0.442 27 E N 2.649 122.917 120.200 0.114 0.000 2.380 27 E HA 0.390 4.739 4.350 -0.000 0.000 0.281 27 E C -1.818 174.875 176.600 0.156 0.000 0.999 27 E CA -0.808 55.656 56.400 0.105 0.000 0.800 27 E CB 1.374 31.117 29.700 0.073 0.000 1.228 27 E HN 0.416 nan 8.360 nan 0.000 0.436 28 M N 4.853 124.523 119.600 0.116 0.000 2.311 28 M HA 0.559 5.039 4.480 -0.000 0.000 0.325 28 M C -1.942 174.401 176.300 0.072 0.000 1.061 28 M CA -0.322 55.047 55.300 0.114 0.000 0.957 28 M CB 1.218 33.862 32.600 0.073 0.000 1.646 28 M HN 0.483 nan 8.290 nan 0.000 0.434 29 I N 4.479 125.088 120.570 0.065 0.000 2.468 29 I HA 0.316 4.486 4.170 -0.000 0.000 0.284 29 I C -0.716 175.415 176.117 0.024 0.000 1.038 29 I CA -0.494 60.825 61.300 0.031 0.000 1.083 29 I CB 1.690 39.690 38.000 0.001 0.000 1.223 29 I HN 0.652 nan 8.210 nan 0.000 0.443 30 E N 6.500 126.713 120.200 0.022 0.000 2.174 30 E HA 0.453 4.803 4.350 -0.000 0.000 0.282 30 E C -0.731 175.874 176.600 0.008 0.000 0.992 30 E CA -0.748 55.663 56.400 0.018 0.000 0.803 30 E CB 1.932 31.643 29.700 0.019 0.000 1.090 30 E HN 0.274 nan 8.360 nan 0.000 0.396 31 K N 0.842 121.244 120.400 0.003 0.000 2.482 31 K HA 0.578 4.898 4.320 -0.000 0.000 0.257 31 K C -0.839 175.762 176.600 0.002 0.000 0.969 31 K CA -0.893 55.393 56.287 -0.002 0.000 0.842 31 K CB 2.245 34.735 32.500 -0.017 0.000 1.359 31 K HN 0.544 nan 8.250 nan 0.000 0.441 32 A N 1.348 124.169 122.820 0.001 0.000 2.302 32 A HA 0.301 4.621 4.320 -0.000 0.000 0.285 32 A C -0.020 177.566 177.584 0.003 0.000 1.105 32 A CA -0.301 51.739 52.037 0.004 0.000 0.816 32 A CB 0.308 19.310 19.000 0.004 0.000 1.067 32 A HN 0.632 nan 8.150 nan 0.000 0.489 33 K N 0.153 120.557 120.400 0.007 0.000 2.484 33 K HA 0.312 4.632 4.320 -0.000 0.000 0.280 33 K C 1.214 177.817 176.600 0.005 0.000 1.013 33 K CA 1.396 57.688 56.287 0.008 0.000 1.029 33 K CB -0.055 32.452 32.500 0.012 0.000 0.902 33 K HN 1.503 nan 8.250 nan 0.000 0.481 34 G N 2.720 111.522 108.800 0.005 0.000 2.234 34 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.235 34 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.235 34 G C -0.111 174.789 174.900 0.000 0.000 0.997 34 G CA 0.133 45.235 45.100 0.004 0.000 0.623 34 G HN 0.655 nan 8.290 nan 0.000 0.514 35 E N 0.606 120.804 120.200 -0.004 0.000 2.322 35 E HA 0.527 4.877 4.350 -0.000 0.000 0.257 35 E C 0.401 176.991 176.600 -0.017 0.000 1.155 35 E CA 0.167 56.562 56.400 -0.008 0.000 0.936 35 E CB 0.813 30.508 29.700 -0.008 0.000 1.130 35 E HN 0.342 nan 8.360 nan 0.000 0.465 36 T N -1.710 112.833 114.554 -0.018 0.000 2.771 36 T HA 0.580 4.930 4.350 -0.000 0.000 0.281 36 T C -0.452 174.224 174.700 -0.040 0.000 0.982 36 T CA -0.926 61.154 62.100 -0.033 0.000 0.978 36 T CB 1.103 69.962 68.868 -0.016 0.000 0.930 36 T HN 0.458 nan 8.240 nan 0.000 0.447 37 A N 4.202 126.970 122.820 -0.085 0.000 2.320 37 A HA 0.494 4.814 4.320 -0.000 0.000 0.287 37 A C -0.646 176.885 177.584 -0.089 0.000 1.181 37 A CA -0.695 51.284 52.037 -0.097 0.000 0.831 37 A CB -0.065 18.825 19.000 -0.183 0.000 1.102 37 A HN 0.924 nan 8.150 nan 0.000 0.513 38 Y N 3.901 124.111 120.300 -0.149 0.000 2.452 38 Y HA 0.454 5.004 4.550 -0.000 0.000 0.348 38 Y C -0.487 175.331 175.900 -0.135 0.000 0.985 38 Y CA -0.754 57.261 58.100 -0.141 0.000 1.214 38 Y CB 0.526 38.941 38.460 -0.075 0.000 1.136 38 Y HN 0.521 nan 8.280 nan 0.000 0.523 39 L N 10.104 130.981 121.223 -0.577 0.000 2.287 39 L HA 0.383 4.723 4.340 -0.000 0.000 0.280 39 L C -2.417 174.176 176.870 -0.462 0.000 1.055 39 L CA -2.033 52.534 54.840 -0.456 0.000 0.863 39 L CB 0.591 42.321 42.059 -0.549 0.000 1.245 39 L HN 0.510 nan 8.230 nan 0.000 0.432 40 P HA 0.108 nan 4.420 nan 0.000 0.280 40 P C -0.544 176.805 177.300 0.082 0.000 1.244 40 P CA -0.402 62.538 63.100 -0.267 0.000 0.784 40 P CB 1.151 32.786 31.700 -0.109 0.000 0.913 41 c N 4.960 123.660 118.600 0.167 0.000 3.432 41 c HA 0.276 4.846 4.570 -0.000 0.000 0.242 41 c C -0.404 173.821 174.090 0.224 0.000 1.152 41 c CA -0.648 55.804 56.329 0.207 0.000 1.242 41 c CB -0.773 41.892 42.510 0.258 0.000 1.802 41 c HN 0.471 nan 8.230 nan 0.000 0.577 42 K N 2.792 123.274 120.400 0.136 0.000 2.118 42 K HA 0.737 5.057 4.320 -0.000 0.000 0.267 42 K C -0.613 176.049 176.600 0.105 0.000 0.991 42 K CA -0.137 56.181 56.287 0.052 0.000 0.916 42 K CB 1.420 33.921 32.500 0.001 0.000 1.041 42 K HN 0.606 nan 8.250 nan 0.000 0.455 43 F N -2.119 117.832 119.950 0.003 0.000 2.626 43 F HA 0.517 5.044 4.527 0.000 0.000 0.311 43 F C -0.790 175.006 175.800 -0.007 0.000 1.088 43 F CA -0.956 57.038 58.000 -0.010 0.000 0.949 43 F CB 1.475 40.460 39.000 -0.024 0.000 1.322 43 F HN 0.198 nan 8.300 nan 0.000 0.461 44 T N 3.080 117.745 114.554 0.185 0.000 2.885 44 T HA 0.701 5.051 4.350 -0.000 0.000 0.285 44 T C -0.551 174.262 174.700 0.188 0.000 1.019 44 T CA -0.632 61.530 62.100 0.102 0.000 1.010 44 T CB 1.670 70.567 68.868 0.048 0.000 1.022 44 T HN 0.596 nan 8.240 nan 0.000 0.466 45 L N 2.011 123.320 121.223 0.143 0.000 2.334 45 L HA 0.701 5.041 4.340 -0.000 0.000 0.270 45 L C 0.545 177.455 176.870 0.066 0.000 1.018 45 L CA -0.926 53.989 54.840 0.125 0.000 0.811 45 L CB 1.865 44.006 42.059 0.138 0.000 1.271 45 L HN 0.744 nan 8.230 nan 0.000 0.443 46 S N -0.208 115.522 115.700 0.050 0.000 2.664 46 S HA 0.520 4.990 4.470 -0.000 0.000 0.304 46 S C -2.209 172.408 174.600 0.028 0.000 1.099 46 S CA -1.384 56.835 58.200 0.032 0.000 1.003 46 S CB 1.760 64.974 63.200 0.024 0.000 1.092 46 S HN 0.361 nan 8.310 nan 0.000 0.525 47 P HA -0.159 nan 4.420 nan 0.000 0.218 47 P C 1.355 178.665 177.300 0.016 0.000 1.148 47 P CA 1.424 64.535 63.100 0.018 0.000 0.822 47 P CB -0.099 31.609 31.700 0.014 0.000 0.784 48 E N -0.283 119.925 120.200 0.014 0.000 2.338 48 E HA -0.128 4.222 4.350 -0.000 0.000 0.197 48 E C -0.102 176.504 176.600 0.010 0.000 1.007 48 E CA 0.631 57.036 56.400 0.010 0.000 0.849 48 E CB -0.720 28.984 29.700 0.007 0.000 0.774 48 E HN 0.189 nan 8.360 nan 0.000 0.506 49 D N 2.062 122.471 120.400 0.015 0.000 2.545 49 D HA 0.040 4.680 4.640 -0.000 0.000 0.227 49 D C 0.149 176.460 176.300 0.017 0.000 1.150 49 D CA 0.259 54.267 54.000 0.014 0.000 1.046 49 D CB 0.931 41.744 40.800 0.021 0.000 1.098 49 D HN 0.326 nan 8.370 nan 0.000 0.502 50 Q N 0.178 119.984 119.800 0.011 0.000 2.282 50 Q HA 0.160 4.500 4.340 -0.000 0.000 0.206 50 Q C 1.152 177.159 176.000 0.011 0.000 0.878 50 Q CA -0.286 55.525 55.803 0.013 0.000 0.944 50 Q CB 1.017 29.761 28.738 0.010 0.000 1.100 50 Q HN 0.333 nan 8.270 nan 0.000 0.509 51 G N 2.393 111.196 108.800 0.005 0.000 2.651 51 G HA2 0.206 4.166 3.960 -0.000 0.000 0.260 51 G HA3 0.206 4.166 3.960 -0.000 0.000 0.260 51 G C -2.435 172.470 174.900 0.009 0.000 1.216 51 G CA -0.830 44.271 45.100 0.002 0.000 0.913 51 G HN -0.021 nan 8.290 nan 0.000 0.535 52 P HA 0.133 nan 4.420 nan 0.000 0.271 52 P C -0.347 176.964 177.300 0.019 0.000 1.216 52 P CA -0.538 62.572 63.100 0.016 0.000 0.776 52 P CB 1.314 33.017 31.700 0.006 0.000 0.881 53 L N 3.220 124.472 121.223 0.050 0.000 2.410 53 L HA 0.289 4.629 4.340 -0.000 0.000 0.273 53 L C -0.070 176.846 176.870 0.077 0.000 1.152 53 L CA 0.949 55.827 54.840 0.062 0.000 0.855 53 L CB -0.418 41.727 42.059 0.145 0.000 1.129 53 L HN 0.288 nan 8.230 nan 0.000 0.463 54 D N 5.004 125.420 120.400 0.027 0.000 2.375 54 D HA 0.329 4.969 4.640 -0.000 0.000 0.241 54 D C -1.303 175.000 176.300 0.005 0.000 1.361 54 D CA -0.284 53.734 54.000 0.029 0.000 0.995 54 D CB 0.579 41.371 40.800 -0.013 0.000 1.312 54 D HN 0.227 nan 8.370 nan 0.000 0.576 55 I N 2.648 123.278 120.570 0.101 0.000 2.493 55 I HA 0.480 4.650 4.170 -0.000 0.000 0.298 55 I C 0.436 176.651 176.117 0.163 0.000 0.998 55 I CA -0.899 60.449 61.300 0.079 0.000 1.137 55 I CB 1.462 39.547 38.000 0.143 0.000 1.310 55 I HN 0.446 nan 8.210 nan 0.000 0.445 56 E N 3.667 123.903 120.200 0.061 0.000 2.408 56 E HA 0.544 4.894 4.350 -0.000 0.000 0.275 56 E C -2.224 174.376 176.600 -0.001 0.000 0.935 56 E CA -0.825 55.644 56.400 0.116 0.000 0.775 56 E CB 1.790 31.505 29.700 0.026 0.000 1.277 56 E HN 0.390 nan 8.360 nan 0.000 0.455 57 W N 1.843 123.163 121.300 0.033 0.000 2.632 57 W HA 0.550 5.210 4.660 -0.000 0.000 0.328 57 W C -0.794 175.675 176.519 -0.084 0.000 1.044 57 W CA -0.504 56.830 57.345 -0.018 0.000 1.225 57 W CB 1.694 31.138 29.460 -0.025 0.000 1.396 57 W HN 0.371 nan 8.180 nan 0.000 0.499 58 L N 4.354 125.638 121.223 0.101 0.000 2.323 58 L HA 0.657 4.997 4.340 -0.000 0.000 0.265 58 L C -0.709 176.052 176.870 -0.180 0.000 1.012 58 L CA -1.285 53.515 54.840 -0.067 0.000 0.820 58 L CB 2.169 44.166 42.059 -0.104 0.000 1.334 58 L HN 0.349 nan 8.230 nan 0.000 0.427 59 I N 0.364 120.709 120.570 -0.375 0.000 2.465 59 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 59 I C -0.655 175.234 176.117 -0.380 0.000 1.014 59 I CA -0.073 60.874 61.300 -0.587 0.000 1.093 59 I CB 1.880 39.317 38.000 -0.937 0.000 1.267 59 I HN 0.525 nan 8.210 nan 0.000 0.431 60 S N 9.058 124.576 115.700 -0.304 0.000 2.488 60 S HA 0.418 4.888 4.470 -0.000 0.000 0.310 60 S C -2.484 172.024 174.600 -0.152 0.000 1.093 60 S CA -1.111 56.988 58.200 -0.168 0.000 1.129 60 S CB 0.695 63.834 63.200 -0.102 0.000 0.989 60 S HN 0.453 nan 8.310 nan 0.000 0.479 61 P HA 0.302 nan 4.420 nan 0.000 0.282 61 P C 0.418 177.720 177.300 0.004 0.000 1.249 61 P CA -0.467 62.605 63.100 -0.047 0.000 0.806 61 P CB 1.232 32.949 31.700 0.029 0.000 0.984 62 A N 2.835 125.670 122.820 0.026 0.000 2.019 62 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 62 A C 1.580 179.185 177.584 0.034 0.000 1.164 62 A CA 1.861 53.919 52.037 0.035 0.000 0.644 62 A CB -1.441 17.586 19.000 0.046 0.000 0.805 62 A HN 0.496 nan 8.150 nan 0.000 0.449 63 D N 0.426 120.852 120.400 0.042 0.000 2.133 63 D HA -0.138 4.502 4.640 -0.000 0.000 0.192 63 D C 0.886 177.206 176.300 0.032 0.000 1.001 63 D CA 1.783 55.808 54.000 0.041 0.000 0.844 63 D CB -0.060 40.772 40.800 0.054 0.000 0.944 63 D HN 0.772 nan 8.370 nan 0.000 0.447 64 N N -1.882 116.838 118.700 0.034 0.000 3.243 64 N HA 0.053 4.793 4.740 -0.000 0.000 0.280 64 N C 0.039 175.563 175.510 0.024 0.000 1.545 64 N CA -0.566 52.500 53.050 0.027 0.000 0.854 64 N CB 0.823 39.326 38.487 0.026 0.000 1.612 64 N HN -0.287 nan 8.380 nan 0.000 0.577 65 Q N -0.133 119.678 119.800 0.019 0.000 2.291 65 Q HA -0.054 4.286 4.340 -0.000 0.000 0.205 65 Q C 0.021 176.029 176.000 0.014 0.000 0.970 65 Q CA 1.020 56.832 55.803 0.014 0.000 0.876 65 Q CB -0.181 28.564 28.738 0.011 0.000 0.935 65 Q HN 0.654 nan 8.270 nan 0.000 0.455 66 K N 0.170 120.584 120.400 0.024 0.000 2.270 66 K HA 0.385 4.705 4.320 -0.000 0.000 0.276 66 K C -0.403 176.205 176.600 0.013 0.000 1.023 66 K CA -0.186 56.116 56.287 0.026 0.000 0.955 66 K CB 1.609 34.137 32.500 0.047 0.000 0.975 66 K HN -0.222 nan 8.250 nan 0.000 0.471 67 V N 2.089 122.001 119.914 -0.004 0.000 3.007 67 V HA 0.136 4.256 4.120 -0.000 0.000 0.311 67 V C -1.280 174.785 176.094 -0.047 0.000 1.120 67 V CA -0.498 61.783 62.300 -0.031 0.000 0.980 67 V CB 1.666 33.474 31.823 -0.025 0.000 1.033 67 V HN 1.044 nan 8.190 nan 0.000 0.429 68 D N 2.974 123.326 120.400 -0.080 0.000 2.737 68 D HA -0.125 4.515 4.640 -0.000 0.000 0.238 68 D C -0.255 175.992 176.300 -0.088 0.000 1.157 68 D CA 0.790 54.736 54.000 -0.091 0.000 0.694 68 D CB -0.421 40.337 40.800 -0.069 0.000 1.021 68 D HN 0.479 nan 8.370 nan 0.000 0.420 69 Q N 0.010 119.738 119.800 -0.121 0.000 2.340 69 Q HA 0.364 4.704 4.340 -0.000 0.000 0.259 69 Q C 0.415 176.326 176.000 -0.148 0.000 0.964 69 Q CA -0.727 55.023 55.803 -0.088 0.000 0.900 69 Q CB 1.659 30.392 28.738 -0.008 0.000 1.228 69 Q HN 0.135 nan 8.270 nan 0.000 0.449 70 V N 3.893 123.739 119.914 -0.114 0.000 2.644 70 V HA -0.092 4.028 4.120 -0.000 0.000 0.305 70 V C 1.588 177.655 176.094 -0.046 0.000 1.053 70 V CA 0.669 62.880 62.300 -0.149 0.000 1.186 70 V CB -0.653 30.921 31.823 -0.415 0.000 0.895 70 V HN 0.824 nan 8.190 nan 0.000 0.490 71 I N 1.665 122.238 120.570 0.004 0.000 3.883 71 I HA 0.566 4.736 4.170 -0.000 0.000 0.305 71 I C 0.575 176.811 176.117 0.198 0.000 1.247 71 I CA 0.595 61.950 61.300 0.092 0.000 1.350 71 I CB 0.714 38.700 38.000 -0.024 0.000 1.194 71 I HN 0.512 nan 8.210 nan 0.000 0.441 72 I N 1.426 122.114 120.570 0.197 0.000 2.787 72 I HA 0.421 4.591 4.170 -0.000 0.000 0.294 72 I C -1.881 174.461 176.117 0.375 0.000 1.365 72 I CA -0.605 60.855 61.300 0.267 0.000 1.029 72 I CB 2.554 40.539 38.000 -0.026 0.000 1.313 72 I HN 0.023 nan 8.210 nan 0.000 0.431 73 L N 6.318 127.847 121.223 0.510 0.000 2.354 73 L HA 0.501 4.841 4.340 -0.000 0.000 0.269 73 L C -1.614 175.664 176.870 0.680 0.000 1.005 73 L CA -0.912 54.237 54.840 0.515 0.000 0.819 73 L CB 2.134 44.441 42.059 0.413 0.000 1.311 73 L HN 0.514 nan 8.230 nan 0.000 0.423 74 Y N 1.722 122.259 120.300 0.395 0.000 2.331 74 Y HA 0.593 5.144 4.550 0.000 0.000 0.334 74 Y C -0.538 175.463 175.900 0.168 0.000 0.960 74 Y CA -0.237 57.988 58.100 0.208 0.000 1.130 74 Y CB 1.871 40.276 38.460 -0.092 0.000 1.164 74 Y HN 0.515 nan 8.280 nan 0.000 0.458 75 S N 3.632 119.204 115.700 -0.213 0.000 2.543 75 S HA 0.506 4.976 4.470 -0.000 0.000 0.273 75 S C -0.067 174.433 174.600 -0.167 0.000 1.152 75 S CA -0.076 58.062 58.200 -0.103 0.000 0.910 75 S CB 0.870 64.125 63.200 0.092 0.000 1.105 75 S HN 1.681 nan 8.310 nan 0.000 0.465 76 G N 3.738 112.447 108.800 -0.151 0.000 2.323 76 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.292 76 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.292 76 G C 0.088 174.877 174.900 -0.185 0.000 1.040 76 G CA 0.615 45.654 45.100 -0.101 0.000 0.942 76 G HN 1.117 nan 8.290 nan 0.000 0.506 77 D N -1.640 118.534 120.400 -0.376 0.000 2.811 77 D HA -0.163 4.477 4.640 -0.000 0.000 0.231 77 D C 0.715 176.803 176.300 -0.354 0.000 1.157 77 D CA 2.089 55.873 54.000 -0.360 0.000 0.716 77 D CB -0.559 40.218 40.800 -0.038 0.000 1.077 77 D HN 0.835 nan 8.370 nan 0.000 0.428 78 K N -0.363 119.723 120.400 -0.523 0.000 2.435 78 K HA 0.656 4.976 4.320 -0.000 0.000 0.251 78 K C 0.087 176.451 176.600 -0.394 0.000 0.954 78 K CA -0.824 55.233 56.287 -0.382 0.000 0.820 78 K CB 2.160 34.411 32.500 -0.415 0.000 1.292 78 K HN -0.091 nan 8.250 nan 0.000 0.436 79 I N 2.508 122.924 120.570 -0.257 0.000 2.359 79 I HA 0.286 4.456 4.170 -0.000 0.000 0.294 79 I C -1.103 174.861 176.117 -0.255 0.000 0.987 79 I CA -0.728 60.584 61.300 0.020 0.000 1.225 79 I CB 0.666 38.829 38.000 0.272 0.000 1.366 79 I HN 0.434 nan 8.210 nan 0.000 0.466 80 Y N 3.960 124.425 120.300 0.275 0.000 2.331 80 Y HA 0.292 4.842 4.550 -0.000 0.000 0.334 80 Y C -0.057 176.013 175.900 0.283 0.000 0.960 80 Y CA -1.020 57.212 58.100 0.220 0.000 1.130 80 Y CB 1.167 39.787 38.460 0.267 0.000 1.164 80 Y HN 0.575 nan 8.280 nan 0.000 0.458 81 D N -0.627 119.910 120.400 0.229 0.000 2.692 81 D HA 0.077 4.717 4.640 -0.000 0.000 0.290 81 D C -0.361 175.984 176.300 0.075 0.000 1.455 81 D CA -0.171 53.948 54.000 0.199 0.000 0.796 81 D CB -0.009 40.880 40.800 0.148 0.000 1.131 81 D HN 0.468 nan 8.370 nan 0.000 0.467 82 D N -0.504 119.813 120.400 -0.138 0.000 3.035 82 D HA 0.182 4.822 4.640 -0.000 0.000 0.290 82 D C -0.178 176.001 176.300 -0.202 0.000 1.360 82 D CA -0.264 53.648 54.000 -0.147 0.000 0.862 82 D CB -0.044 40.662 40.800 -0.156 0.000 1.078 82 D HN 0.058 nan 8.370 nan 0.000 0.487 83 Y N -0.721 119.652 120.300 0.121 0.000 2.594 83 Y HA 0.239 4.789 4.550 -0.000 0.000 0.283 83 Y C 0.010 176.006 175.900 0.159 0.000 1.140 83 Y CA -0.048 58.128 58.100 0.127 0.000 1.261 83 Y CB 0.215 38.757 38.460 0.137 0.000 1.358 83 Y HN 0.013 nan 8.280 nan 0.000 0.513 84 Y N 2.999 123.412 120.300 0.189 0.000 2.491 84 Y HA 0.356 4.906 4.550 -0.000 0.000 0.334 84 Y C -2.026 173.914 175.900 0.066 0.000 0.969 84 Y CA -3.783 54.380 58.100 0.104 0.000 1.241 84 Y CB 1.094 39.604 38.460 0.085 0.000 1.105 84 Y HN -0.044 nan 8.280 nan 0.000 0.503 85 P HA -0.160 nan 4.420 nan 0.000 0.216 85 P C 0.953 178.189 177.300 -0.106 0.000 1.150 85 P CA 1.596 64.632 63.100 -0.106 0.000 0.843 85 P CB 0.528 32.149 31.700 -0.132 0.000 0.787 86 D N -1.011 119.248 120.400 -0.236 0.000 2.218 86 D HA -0.081 4.559 4.640 -0.000 0.000 0.204 86 D C 1.540 177.881 176.300 0.068 0.000 0.976 86 D CA 0.945 54.886 54.000 -0.097 0.000 0.853 86 D CB -0.468 40.247 40.800 -0.142 0.000 0.939 86 D HN 0.223 nan 8.370 nan 0.000 0.481 87 L N 0.064 121.392 121.223 0.175 0.000 2.628 87 L HA 0.095 4.435 4.340 -0.000 0.000 0.229 87 L C 0.811 177.746 176.870 0.109 0.000 1.137 87 L CA -0.269 54.680 54.840 0.182 0.000 0.909 87 L CB 0.089 42.307 42.059 0.265 0.000 1.137 87 L HN -0.175 nan 8.230 nan 0.000 0.470 88 K N 1.123 121.570 120.400 0.077 0.000 2.440 88 K HA -0.017 4.303 4.320 -0.000 0.000 0.275 88 K C 1.268 177.898 176.600 0.050 0.000 1.082 88 K CA 1.037 57.357 56.287 0.055 0.000 1.135 88 K CB 0.029 32.545 32.500 0.027 0.000 0.864 88 K HN 0.292 nan 8.250 nan 0.000 0.479 89 G N 4.156 112.990 108.800 0.056 0.000 2.212 89 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.266 89 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.266 89 G C 0.691 175.640 174.900 0.081 0.000 0.978 89 G CA 0.553 45.688 45.100 0.058 0.000 0.632 89 G HN 0.750 nan 8.290 nan 0.000 0.537 90 R N -0.698 119.842 120.500 0.067 0.000 2.397 90 R HA 0.410 4.750 4.340 -0.000 0.000 0.241 90 R C -0.028 176.256 176.300 -0.026 0.000 0.914 90 R CA 0.265 56.394 56.100 0.048 0.000 1.071 90 R CB 1.226 31.545 30.300 0.031 0.000 1.116 90 R HN 0.298 nan 8.270 nan 0.000 0.524 91 V N 1.868 121.764 119.914 -0.029 0.000 2.540 91 V HA 0.320 4.440 4.120 -0.000 0.000 0.302 91 V C -0.925 175.086 176.094 -0.138 0.000 1.035 91 V CA -0.992 61.191 62.300 -0.194 0.000 0.873 91 V CB 1.481 33.203 31.823 -0.169 0.000 0.992 91 V HN 0.416 nan 8.190 nan 0.000 0.428 92 H N 1.806 120.751 119.070 -0.208 0.000 3.079 92 H HA 0.662 5.218 4.556 -0.000 0.000 0.356 92 H C -1.390 173.815 175.328 -0.205 0.000 1.221 92 H CA -1.016 54.932 56.048 -0.167 0.000 1.185 92 H CB 0.653 30.394 29.762 -0.034 0.000 1.882 92 H HN 0.308 nan 8.280 nan 0.000 0.543 93 F N 1.368 121.389 119.950 0.118 0.000 2.529 93 F HA 0.139 4.666 4.527 -0.000 0.000 0.365 93 F C 1.896 177.793 175.800 0.161 0.000 1.102 93 F CA 0.838 58.890 58.000 0.087 0.000 1.271 93 F CB 1.205 40.263 39.000 0.097 0.000 1.120 93 F HN 0.890 nan 8.300 nan 0.000 0.579 94 T N -2.265 112.486 114.554 0.329 0.000 3.051 94 T HA 0.024 4.374 4.350 -0.000 0.000 0.255 94 T C 0.877 175.704 174.700 0.210 0.000 1.085 94 T CA 0.249 62.521 62.100 0.286 0.000 1.109 94 T CB -0.037 69.034 68.868 0.338 0.000 0.921 94 T HN 0.395 nan 8.240 nan 0.000 0.488 95 S N 2.361 118.177 115.700 0.194 0.000 2.499 95 S HA 0.283 4.753 4.470 -0.000 0.000 0.279 95 S C 1.341 175.977 174.600 0.061 0.000 1.219 95 S CA -0.720 57.540 58.200 0.099 0.000 1.062 95 S CB 0.592 63.826 63.200 0.057 0.000 0.978 95 S HN 0.526 nan 8.310 nan 0.000 0.489 96 N N 3.552 122.275 118.700 0.037 0.000 2.331 96 N HA -0.053 4.687 4.740 -0.000 0.000 0.180 96 N C -0.197 175.309 175.510 -0.007 0.000 1.019 96 N CA 0.724 53.786 53.050 0.021 0.000 0.881 96 N CB -0.221 38.277 38.487 0.018 0.000 0.972 96 N HN 0.502 nan 8.380 nan 0.000 0.435 97 D N -0.003 120.382 120.400 -0.025 0.000 2.483 97 D HA 0.162 4.802 4.640 -0.000 0.000 0.281 97 D C 0.743 176.985 176.300 -0.097 0.000 1.174 97 D CA -0.348 53.623 54.000 -0.048 0.000 0.938 97 D CB 0.299 41.078 40.800 -0.036 0.000 1.002 97 D HN 0.139 nan 8.370 nan 0.000 0.501 98 L N 2.850 123.972 121.223 -0.168 0.000 2.109 98 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 98 L C 2.135 178.884 176.870 -0.201 0.000 1.086 98 L CA 1.070 55.745 54.840 -0.275 0.000 0.760 98 L CB 0.023 41.703 42.059 -0.633 0.000 0.910 98 L HN 0.200 nan 8.230 nan 0.000 0.437 99 K N -1.525 118.787 120.400 -0.146 0.000 2.439 99 K HA 0.006 4.326 4.320 -0.000 0.000 0.197 99 K C 1.405 178.016 176.600 0.019 0.000 1.041 99 K CA 1.163 57.462 56.287 0.020 0.000 0.970 99 K CB -0.178 32.373 32.500 0.084 0.000 0.773 99 K HN 0.171 nan 8.250 nan 0.000 0.479 100 S N 0.484 116.133 115.700 -0.085 0.000 2.603 100 S HA 0.140 4.610 4.470 -0.000 0.000 0.220 100 S C 1.045 175.454 174.600 -0.319 0.000 0.967 100 S CA 0.418 58.539 58.200 -0.132 0.000 0.920 100 S CB 0.473 63.613 63.200 -0.100 0.000 0.773 100 S HN 0.729 nan 8.310 nan 0.000 0.529 101 G N 1.396 109.807 108.800 -0.648 0.000 2.173 101 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.142 101 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.142 101 G C -0.660 173.611 174.900 -1.048 0.000 1.019 101 G CA -0.339 43.905 45.100 -1.428 0.000 0.699 101 G HN 0.370 nan 8.290 nan 0.000 0.495 102 D N 0.573 120.680 120.400 -0.488 0.000 2.420 102 D HA 0.674 5.314 4.640 -0.000 0.000 0.255 102 D C 0.744 177.102 176.300 0.097 0.000 1.185 102 D CA 0.251 54.183 54.000 -0.114 0.000 0.904 102 D CB 0.877 41.652 40.800 -0.041 0.000 1.102 102 D HN 0.389 nan 8.370 nan 0.000 0.534 103 A N 2.445 125.455 122.820 0.317 0.000 2.460 103 A HA 0.274 4.594 4.320 -0.000 0.000 0.258 103 A C 0.687 178.691 177.584 0.700 0.000 1.300 103 A CA -0.320 52.005 52.037 0.480 0.000 0.913 103 A CB 0.008 19.302 19.000 0.489 0.000 1.031 103 A HN 0.366 nan 8.150 nan 0.000 0.512 104 S N 0.501 116.453 115.700 0.420 0.000 2.568 104 S HA 0.461 4.931 4.470 -0.000 0.000 0.282 104 S C 0.160 174.804 174.600 0.074 0.000 1.338 104 S CA 0.186 58.508 58.200 0.203 0.000 1.045 104 S CB 0.400 63.574 63.200 -0.043 0.000 0.873 104 S HN 0.635 nan 8.310 nan 0.000 0.516 105 I N -0.651 119.691 120.570 -0.380 0.000 2.934 105 I HA 0.659 4.829 4.170 -0.000 0.000 0.306 105 I C -0.952 174.865 176.117 -0.500 0.000 1.110 105 I CA -1.136 59.830 61.300 -0.558 0.000 1.019 105 I CB 1.864 39.220 38.000 -1.074 0.000 1.227 105 I HN 0.220 nan 8.210 nan 0.000 0.434 106 N N 2.489 120.889 118.700 -0.500 0.000 2.399 106 N HA 0.549 5.289 4.740 -0.000 0.000 0.295 106 N C -1.153 174.044 175.510 -0.521 0.000 1.048 106 N CA -0.465 52.323 53.050 -0.437 0.000 0.886 106 N CB 2.511 40.757 38.487 -0.402 0.000 1.185 106 N HN 0.476 nan 8.380 nan 0.000 0.487 107 V N 1.952 121.644 119.914 -0.370 0.000 2.313 107 V HA 0.331 4.451 4.120 -0.000 0.000 0.278 107 V C 0.384 176.380 176.094 -0.162 0.000 1.017 107 V CA -0.745 61.388 62.300 -0.278 0.000 0.823 107 V CB 0.774 32.416 31.823 -0.302 0.000 1.010 107 V HN 0.760 nan 8.190 nan 0.000 0.443 108 T N 1.225 115.718 114.554 -0.103 0.000 2.922 108 T HA 0.450 4.800 4.350 -0.000 0.000 0.285 108 T C 0.429 175.123 174.700 -0.011 0.000 1.005 108 T CA -0.496 61.586 62.100 -0.030 0.000 1.061 108 T CB 0.897 69.789 68.868 0.039 0.000 1.007 108 T HN 0.750 nan 8.240 nan 0.000 0.502 109 N N 0.665 119.364 118.700 -0.001 0.000 2.671 109 N HA -0.159 4.581 4.740 -0.000 0.000 0.261 109 N C -0.739 174.773 175.510 0.004 0.000 1.053 109 N CA 0.142 53.196 53.050 0.005 0.000 0.732 109 N CB -1.730 36.766 38.487 0.014 0.000 0.887 109 N HN 0.762 nan 8.380 nan 0.000 0.546 110 L N 0.940 122.160 121.223 -0.004 0.000 2.499 110 L HA 0.017 4.357 4.340 -0.000 0.000 0.273 110 L C 1.120 178.001 176.870 0.017 0.000 1.195 110 L CA 0.302 55.142 54.840 0.000 0.000 0.882 110 L CB 0.376 42.428 42.059 -0.013 0.000 1.133 110 L HN 0.369 nan 8.230 nan 0.000 0.483 111 Q N 3.162 122.982 119.800 0.033 0.000 2.215 111 Q HA 0.277 4.617 4.340 -0.000 0.000 0.256 111 Q C 0.934 176.961 176.000 0.045 0.000 0.972 111 Q CA -0.656 55.170 55.803 0.039 0.000 0.889 111 Q CB 1.798 30.565 28.738 0.048 0.000 1.281 111 Q HN 0.604 nan 8.270 nan 0.000 0.456 112 L N 0.675 121.922 121.223 0.040 0.000 2.131 112 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 112 L C 2.045 178.949 176.870 0.057 0.000 1.092 112 L CA 1.586 56.452 54.840 0.043 0.000 0.759 112 L CB -0.386 41.693 42.059 0.033 0.000 0.903 112 L HN 0.636 nan 8.230 nan 0.000 0.435 113 S N -1.921 113.815 115.700 0.060 0.000 2.555 113 S HA -0.096 4.374 4.470 -0.000 0.000 0.230 113 S C 1.162 175.828 174.600 0.109 0.000 0.978 113 S CA 0.567 58.811 58.200 0.073 0.000 0.934 113 S CB -0.307 62.930 63.200 0.062 0.000 0.766 113 S HN 0.357 nan 8.310 nan 0.000 0.533 114 D N 1.367 121.840 120.400 0.122 0.000 2.349 114 D HA 0.229 4.869 4.640 -0.000 0.000 0.224 114 D C 0.287 176.722 176.300 0.224 0.000 1.029 114 D CA 0.026 54.139 54.000 0.188 0.000 0.879 114 D CB -0.215 40.682 40.800 0.162 0.000 0.906 114 D HN 0.480 nan 8.370 nan 0.000 0.528 115 I N 0.968 121.627 120.570 0.148 0.000 2.662 115 I HA 0.245 4.415 4.170 -0.000 0.000 0.285 115 I C 1.267 177.465 176.117 0.136 0.000 1.161 115 I CA 0.528 61.914 61.300 0.144 0.000 1.415 115 I CB 0.537 38.593 38.000 0.093 0.000 1.385 115 I HN -0.043 nan 8.210 nan 0.000 0.552 116 G N 3.814 112.721 108.800 0.179 0.000 2.321 116 G HA2 0.263 4.223 3.960 -0.000 0.000 0.296 116 G HA3 0.263 4.223 3.960 -0.000 0.000 0.296 116 G C -1.282 173.682 174.900 0.106 0.000 1.287 116 G CA -0.700 44.439 45.100 0.065 0.000 0.846 116 G HN 0.333 nan 8.290 nan 0.000 0.508 117 T N 0.983 115.511 114.554 -0.042 0.000 2.749 117 T HA 0.554 4.904 4.350 -0.000 0.000 0.287 117 T C -1.186 173.422 174.700 -0.154 0.000 0.970 117 T CA 0.172 62.221 62.100 -0.084 0.000 0.980 117 T CB 0.613 69.401 68.868 -0.132 0.000 0.924 117 T HN 0.324 nan 8.240 nan 0.000 0.456 118 Y N 2.377 122.629 120.300 -0.081 0.000 2.331 118 Y HA 0.409 4.959 4.550 0.000 0.000 0.338 118 Y C 0.619 176.559 175.900 0.067 0.000 0.976 118 Y CA -0.836 57.293 58.100 0.049 0.000 1.137 118 Y CB 1.305 39.837 38.460 0.121 0.000 1.172 118 Y HN 0.492 nan 8.280 nan 0.000 0.478 119 Q N 3.457 123.322 119.800 0.109 0.000 2.322 119 Q HA 0.421 4.761 4.340 -0.000 0.000 0.265 119 Q C -1.376 174.391 176.000 -0.388 0.000 0.985 119 Q CA -0.695 55.040 55.803 -0.114 0.000 0.849 119 Q CB 1.460 30.118 28.738 -0.133 0.000 1.274 119 Q HN 0.853 nan 8.270 nan 0.000 0.449 120 c N 5.260 123.377 118.600 -0.805 0.000 2.347 120 c HA 0.490 5.060 4.570 -0.000 0.000 0.353 120 c C -0.719 173.006 174.090 -0.608 0.000 1.273 120 c CA -0.316 55.254 56.329 -1.265 0.000 1.861 120 c CB -0.421 41.169 42.510 -1.534 0.000 2.420 120 c HN 0.755 nan 8.230 nan 0.000 0.542 121 K N 5.323 125.436 120.400 -0.479 0.000 2.358 121 K HA 0.612 4.932 4.320 -0.000 0.000 0.260 121 K C -1.241 175.196 176.600 -0.271 0.000 0.956 121 K CA -0.487 55.624 56.287 -0.293 0.000 0.834 121 K CB 1.917 34.294 32.500 -0.204 0.000 1.102 121 K HN 0.518 nan 8.250 nan 0.000 0.431 122 V N 3.308 123.055 119.914 -0.278 0.000 2.448 122 V HA 0.372 4.492 4.120 -0.000 0.000 0.295 122 V C -0.435 175.500 176.094 -0.266 0.000 1.025 122 V CA -0.908 61.182 62.300 -0.351 0.000 0.859 122 V CB 1.375 32.844 31.823 -0.591 0.000 0.988 122 V HN 0.659 nan 8.190 nan 0.000 0.431 123 K N 3.476 123.746 120.400 -0.216 0.000 2.324 123 K HA 0.675 4.995 4.320 -0.000 0.000 0.253 123 K C -0.777 175.746 176.600 -0.129 0.000 0.932 123 K CA -0.825 55.376 56.287 -0.144 0.000 0.799 123 K CB 2.436 34.879 32.500 -0.094 0.000 1.154 123 K HN 0.566 nan 8.250 nan 0.000 0.425 124 K N 2.232 122.575 120.400 -0.095 0.000 2.790 124 K HA 0.274 4.594 4.320 -0.000 0.000 0.253 124 K C -1.183 175.398 176.600 -0.031 0.000 1.082 124 K CA -0.342 55.914 56.287 -0.051 0.000 1.067 124 K CB 1.307 33.785 32.500 -0.037 0.000 1.284 124 K HN 0.821 nan 8.250 nan 0.000 0.529 125 A N 3.904 126.709 122.820 -0.025 0.000 2.565 125 A HA 0.131 4.451 4.320 -0.000 0.000 0.237 125 A C -1.533 176.044 177.584 -0.012 0.000 1.053 125 A CA -0.599 51.426 52.037 -0.021 0.000 0.755 125 A CB -0.063 18.927 19.000 -0.018 0.000 0.980 125 A HN 0.582 nan 8.150 nan 0.000 0.506 126 P HA 0.029 nan 4.420 nan 0.000 0.245 126 P C 0.819 178.105 177.300 -0.024 0.000 1.212 126 P CA 0.800 63.890 63.100 -0.017 0.000 0.774 126 P CB -0.215 31.478 31.700 -0.012 0.000 0.999 127 G N 0.597 109.382 108.800 -0.025 0.000 2.398 127 G HA2 0.382 4.342 3.960 -0.000 0.000 0.246 127 G HA3 0.382 4.342 3.960 -0.000 0.000 0.246 127 G C -0.441 174.424 174.900 -0.058 0.000 1.289 127 G CA 0.074 45.154 45.100 -0.033 0.000 0.869 127 G HN 0.067 nan 8.290 nan 0.000 0.543 128 V N 0.063 119.940 119.914 -0.062 0.000 2.932 128 V HA 0.896 5.016 4.120 -0.000 0.000 0.307 128 V C -0.043 176.002 176.094 -0.082 0.000 1.147 128 V CA -0.680 61.571 62.300 -0.083 0.000 0.951 128 V CB 1.155 32.937 31.823 -0.069 0.000 1.031 128 V HN 1.515 nan 8.190 nan 0.000 0.426 129 A N 3.312 126.066 122.820 -0.110 0.000 2.594 129 A HA 0.961 5.281 4.320 -0.000 0.000 0.295 129 A C -1.054 176.451 177.584 -0.130 0.000 1.071 129 A CA -0.344 51.635 52.037 -0.096 0.000 0.685 129 A CB 2.091 21.047 19.000 -0.073 0.000 1.285 129 A HN 1.520 nan 8.150 nan 0.000 0.405 130 N N 0.423 119.054 118.700 -0.116 0.000 2.284 130 N HA 0.689 5.429 4.740 -0.000 0.000 0.289 130 N C -1.110 174.322 175.510 -0.130 0.000 1.179 130 N CA -0.793 52.167 53.050 -0.151 0.000 0.774 130 N CB 2.086 40.489 38.487 -0.139 0.000 1.548 130 N HN 0.665 nan 8.380 nan 0.000 0.473 131 K N 1.317 121.612 120.400 -0.176 0.000 2.507 131 K HA 0.370 4.690 4.320 -0.000 0.000 0.251 131 K C -1.459 175.059 176.600 -0.137 0.000 0.943 131 K CA -0.746 55.465 56.287 -0.128 0.000 0.794 131 K CB 1.367 33.797 32.500 -0.116 0.000 1.188 131 K HN 0.577 nan 8.250 nan 0.000 0.428 132 K N 4.105 124.453 120.400 -0.086 0.000 2.159 132 K HA 0.484 4.804 4.320 -0.000 0.000 0.266 132 K C -0.696 175.840 176.600 -0.107 0.000 0.975 132 K CA -0.604 55.609 56.287 -0.124 0.000 0.865 132 K CB 1.353 33.757 32.500 -0.159 0.000 1.087 132 K HN 0.485 nan 8.250 nan 0.000 0.446 133 I N 3.115 123.624 120.570 -0.102 0.000 2.447 133 I HA 0.189 4.359 4.170 -0.000 0.000 0.287 133 I C -0.895 175.166 176.117 -0.095 0.000 1.023 133 I CA -0.883 60.404 61.300 -0.023 0.000 1.083 133 I CB 1.513 39.571 38.000 0.096 0.000 1.245 133 I HN 0.570 nan 8.210 nan 0.000 0.434 134 H N 5.894 125.028 119.070 0.106 0.000 2.761 134 H HA 0.359 4.915 4.556 -0.000 0.000 0.284 134 H C -0.621 174.762 175.328 0.091 0.000 1.105 134 H CA -0.513 55.599 56.048 0.108 0.000 1.352 134 H CB 0.982 30.784 29.762 0.067 0.000 1.423 134 H HN 0.312 nan 8.280 nan 0.000 0.464 135 L N 5.038 126.382 121.223 0.202 0.000 2.264 135 L HA 0.360 4.700 4.340 -0.000 0.000 0.289 135 L C -0.918 176.022 176.870 0.117 0.000 1.044 135 L CA -0.423 54.476 54.840 0.098 0.000 0.807 135 L CB 0.747 42.792 42.059 -0.024 0.000 1.192 135 L HN 0.397 nan 8.230 nan 0.000 0.425 136 V N 5.812 125.770 119.914 0.074 0.000 2.483 136 V HA 0.544 4.664 4.120 -0.000 0.000 0.295 136 V C -0.498 175.619 176.094 0.039 0.000 1.035 136 V CA -0.654 61.684 62.300 0.063 0.000 0.896 136 V CB 2.026 33.880 31.823 0.053 0.000 0.986 136 V HN 0.485 nan 8.190 nan 0.000 0.447 137 V N 6.399 126.337 119.914 0.041 0.000 2.376 137 V HA 0.466 4.586 4.120 -0.000 0.000 0.287 137 V C -0.126 175.983 176.094 0.026 0.000 1.015 137 V CA -0.396 61.920 62.300 0.028 0.000 0.834 137 V CB 1.367 33.210 31.823 0.033 0.000 1.001 137 V HN 0.626 nan 8.190 nan 0.000 0.428 138 L N 4.396 125.630 121.223 0.019 0.000 2.431 138 L HA 0.685 5.025 4.340 -0.000 0.000 0.260 138 L C 0.135 177.013 176.870 0.014 0.000 1.098 138 L CA -0.768 54.082 54.840 0.016 0.000 0.800 138 L CB 1.376 43.443 42.059 0.013 0.000 1.210 138 L HN 0.347 nan 8.230 nan 0.000 0.465 139 V N 0.000 119.922 119.914 0.013 0.000 2.409 139 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 139 V CA 0.000 62.307 62.300 0.011 0.000 1.235 139 V CB 0.000 31.830 31.823 0.011 0.000 1.184 139 V HN 0.000 nan 8.190 nan 0.000 0.556