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 2w9l_1_B DATA FIRST_RESID 20 DATA SEQUENCE LSITTPEEMI EKAKGETAYL PcKFTLSPED QGPLDIEWLI SPADNQKVDQ DATA SEQUENCE VIILYSGDKI YDDYYPDLKG RVHFTSNDLK SGDASINVTN LQLSDIGTYQ DATA SEQUENCE cKVKKAPGVA NKKIHLV 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 20 L HA 0.000 nan 4.340 nan 0.000 0.249 20 L C 0.000 176.889 176.870 0.031 0.000 1.165 20 L CA 0.000 54.865 54.840 0.042 0.000 0.813 20 L CB 0.000 42.067 42.059 0.013 0.000 0.961 21 S N 4.391 120.127 115.700 0.060 0.000 2.536 21 S HA 0.724 5.194 4.470 0.000 0.000 0.271 21 S C -0.770 173.875 174.600 0.075 0.000 1.134 21 S CA -0.866 57.361 58.200 0.043 0.000 0.897 21 S CB 2.157 65.373 63.200 0.026 0.000 1.094 21 S HN 0.442 nan 8.310 nan 0.000 0.473 22 I N 2.192 122.793 120.570 0.052 0.000 2.488 22 I HA 0.332 4.502 4.170 0.000 0.000 0.299 22 I C 0.156 176.298 176.117 0.041 0.000 0.984 22 I CA -0.631 60.710 61.300 0.067 0.000 1.250 22 I CB 1.871 39.886 38.000 0.026 0.000 1.389 22 I HN 0.653 nan 8.210 nan 0.000 0.488 23 T N 2.784 117.366 114.554 0.046 0.000 2.817 23 T HA 0.174 4.524 4.350 0.000 0.000 0.293 23 T C -0.064 174.650 174.700 0.024 0.000 0.964 23 T CA -0.159 61.959 62.100 0.030 0.000 1.085 23 T CB 0.537 69.422 68.868 0.028 0.000 0.921 23 T HN 0.797 nan 8.240 nan 0.000 0.502 24 T N 4.402 118.965 114.554 0.016 0.000 3.102 24 T HA -0.074 4.276 4.350 0.000 0.000 0.447 24 T C -2.095 172.603 174.700 -0.002 0.000 0.772 24 T CA -0.422 61.684 62.100 0.010 0.000 2.328 24 T CB -0.986 67.891 68.868 0.016 0.000 1.672 24 T HN 0.470 nan 8.240 nan 0.000 0.625 25 P HA 0.112 nan 4.420 nan 0.000 0.234 25 P C 0.431 177.707 177.300 -0.041 0.000 1.167 25 P CA 1.020 64.105 63.100 -0.025 0.000 0.763 25 P CB 0.472 32.160 31.700 -0.020 0.000 0.835 26 E N -0.728 119.450 120.200 -0.037 0.000 2.366 26 E HA 0.375 4.725 4.350 0.000 0.000 0.278 26 E C -1.083 175.483 176.600 -0.057 0.000 0.923 26 E CA -0.629 55.728 56.400 -0.070 0.000 0.761 26 E CB 1.849 31.520 29.700 -0.048 0.000 1.231 26 E HN -0.143 nan 8.360 nan 0.000 0.443 27 E N 1.983 122.119 120.200 -0.108 0.000 2.447 27 E HA 0.425 4.775 4.350 0.000 0.000 0.279 27 E C -1.200 175.375 176.600 -0.043 0.000 1.053 27 E CA -0.827 55.544 56.400 -0.048 0.000 0.840 27 E CB 2.055 31.739 29.700 -0.027 0.000 1.409 27 E HN 0.320 nan 8.360 nan 0.000 0.461 28 M N 1.669 121.287 119.600 0.030 0.000 2.530 28 M HA 0.591 5.071 4.480 0.000 0.000 0.307 28 M C -1.381 174.947 176.300 0.046 0.000 1.161 28 M CA -0.622 54.723 55.300 0.075 0.000 0.903 28 M CB 1.840 34.502 32.600 0.103 0.000 1.711 28 M HN 0.447 nan 8.290 nan 0.000 0.451 29 I N 1.640 122.239 120.570 0.049 0.000 2.644 29 I HA 0.283 4.453 4.170 0.000 0.000 0.291 29 I C -1.060 175.073 176.117 0.026 0.000 1.180 29 I CA -0.590 60.724 61.300 0.022 0.000 1.040 29 I CB 2.636 40.627 38.000 -0.014 0.000 1.255 29 I HN 0.634 nan 8.210 nan 0.000 0.422 30 E N 6.229 126.442 120.200 0.021 0.000 2.158 30 E HA 0.556 4.906 4.350 0.000 0.000 0.271 30 E C -1.031 175.576 176.600 0.011 0.000 0.911 30 E CA -1.009 55.404 56.400 0.021 0.000 0.767 30 E CB 2.209 31.923 29.700 0.023 0.000 1.120 30 E HN 0.257 nan 8.360 nan 0.000 0.405 31 K N 0.756 121.161 120.400 0.009 0.000 2.372 31 K HA 0.754 5.074 4.320 0.000 0.000 0.251 31 K C -0.754 175.852 176.600 0.010 0.000 1.055 31 K CA -1.023 55.266 56.287 0.004 0.000 0.879 31 K CB 1.827 34.321 32.500 -0.009 0.000 1.384 31 K HN 0.506 nan 8.250 nan 0.000 0.465 32 A N 0.536 123.361 122.820 0.009 0.000 2.288 32 A HA 0.467 4.787 4.320 0.000 0.000 0.328 32 A C -0.386 177.207 177.584 0.014 0.000 1.123 32 A CA -0.507 51.537 52.037 0.012 0.000 0.861 32 A CB 0.755 19.760 19.000 0.010 0.000 1.272 32 A HN 0.558 nan 8.150 nan 0.000 0.490 33 K N 0.336 120.746 120.400 0.017 0.000 2.350 33 K HA 0.430 4.750 4.320 0.000 0.000 0.279 33 K C 0.264 176.874 176.600 0.016 0.000 1.027 33 K CA 1.042 57.341 56.287 0.020 0.000 0.969 33 K CB 0.096 32.608 32.500 0.021 0.000 0.954 33 K HN 1.956 nan 8.250 nan 0.000 0.474 34 G N 2.909 111.719 108.800 0.017 0.000 3.039 34 G HA2 -0.117 3.843 3.960 0.000 0.000 0.686 34 G HA3 -0.117 3.843 3.960 0.000 0.000 0.686 34 G C -1.198 173.709 174.900 0.011 0.000 1.066 34 G CA -0.081 45.027 45.100 0.014 0.000 0.774 34 G HN 0.834 nan 8.290 nan 0.000 0.591 35 E N -0.688 119.519 120.200 0.012 0.000 6.468 35 E HA -0.032 4.318 4.350 0.000 0.000 0.553 35 E C 0.107 176.712 176.600 0.008 0.000 1.415 35 E CA 0.056 56.462 56.400 0.010 0.000 2.991 35 E CB -1.133 28.571 29.700 0.006 0.000 0.811 35 E HN 1.028 nan 8.360 nan 0.000 0.262 36 T N -0.205 114.353 114.554 0.007 0.000 2.923 36 T HA 0.833 5.183 4.350 0.000 0.000 0.281 36 T C -0.348 174.334 174.700 -0.029 0.000 0.995 36 T CA -0.124 61.973 62.100 -0.005 0.000 0.985 36 T CB 1.570 70.455 68.868 0.028 0.000 1.114 36 T HN 0.691 nan 8.240 nan 0.000 0.548 37 A N 0.373 123.152 122.820 -0.068 0.000 2.569 37 A HA 0.709 5.029 4.320 0.000 0.000 0.290 37 A C -2.147 175.404 177.584 -0.055 0.000 1.136 37 A CA -0.759 51.239 52.037 -0.066 0.000 0.710 37 A CB 1.222 20.150 19.000 -0.120 0.000 1.303 37 A HN 0.806 nan 8.150 nan 0.000 0.413 38 Y N 1.149 121.354 120.300 -0.159 0.000 2.388 38 Y HA 0.620 5.170 4.550 0.000 0.000 0.328 38 Y C -1.215 174.589 175.900 -0.160 0.000 0.963 38 Y CA -0.765 57.237 58.100 -0.163 0.000 1.240 38 Y CB 1.005 39.403 38.460 -0.104 0.000 1.118 38 Y HN 0.510 nan 8.280 nan 0.000 0.484 39 L N 9.446 130.256 121.223 -0.688 0.000 2.259 39 L HA 0.459 4.799 4.340 0.000 0.000 0.288 39 L C -2.426 174.101 176.870 -0.571 0.000 1.051 39 L CA -2.002 52.515 54.840 -0.538 0.000 0.824 39 L CB 0.645 42.368 42.059 -0.561 0.000 1.206 39 L HN 0.485 nan 8.230 nan 0.000 0.429 40 P HA 0.143 nan 4.420 nan 0.000 0.277 40 P C -0.502 176.850 177.300 0.087 0.000 1.240 40 P CA -0.510 62.471 63.100 -0.197 0.000 0.798 40 P CB 1.263 32.956 31.700 -0.012 0.000 0.979 41 c N 3.235 121.925 118.600 0.151 0.000 3.079 41 c HA 0.181 4.751 4.570 0.000 0.000 0.246 41 c C -0.672 173.549 174.090 0.219 0.000 1.025 41 c CA -0.776 55.668 56.329 0.191 0.000 1.081 41 c CB -0.719 41.947 42.510 0.260 0.000 1.757 41 c HN 0.386 nan 8.230 nan 0.000 0.646 42 K N 2.607 123.090 120.400 0.138 0.000 2.322 42 K HA 0.511 4.831 4.320 0.000 0.000 0.283 42 K C -0.458 176.216 176.600 0.124 0.000 1.042 42 K CA 0.179 56.509 56.287 0.071 0.000 0.958 42 K CB 0.564 33.075 32.500 0.018 0.000 0.984 42 K HN 0.675 nan 8.250 nan 0.000 0.473 43 F N -1.639 118.308 119.950 -0.004 0.000 2.563 43 F HA 0.543 5.070 4.527 0.000 0.000 0.316 43 F C -0.315 175.477 175.800 -0.013 0.000 1.076 43 F CA -1.008 56.982 58.000 -0.017 0.000 0.921 43 F CB 1.425 40.407 39.000 -0.030 0.000 1.209 43 F HN 0.145 nan 8.300 nan 0.000 0.462 44 T N 4.002 118.623 114.554 0.112 0.000 2.824 44 T HA 0.625 4.975 4.350 0.000 0.000 0.280 44 T C -0.021 174.767 174.700 0.146 0.000 0.995 44 T CA -0.591 61.536 62.100 0.044 0.000 1.009 44 T CB 1.531 70.411 68.868 0.021 0.000 0.955 44 T HN 0.558 nan 8.240 nan 0.000 0.452 45 L N 1.730 123.020 121.223 0.112 0.000 2.440 45 L HA 0.748 5.088 4.340 0.000 0.000 0.262 45 L C 0.507 177.413 176.870 0.060 0.000 1.072 45 L CA -0.890 54.021 54.840 0.118 0.000 0.798 45 L CB 1.142 43.276 42.059 0.125 0.000 1.307 45 L HN 0.762 nan 8.230 nan 0.000 0.475 46 S N -2.053 113.676 115.700 0.049 0.000 2.569 46 S HA 0.453 4.923 4.470 0.000 0.000 0.280 46 S C -2.294 172.322 174.600 0.026 0.000 1.111 46 S CA -1.201 57.017 58.200 0.030 0.000 0.887 46 S CB 1.791 65.005 63.200 0.024 0.000 1.095 46 S HN 0.366 nan 8.310 nan 0.000 0.476 47 P HA -0.187 nan 4.420 nan 0.000 0.218 47 P C 1.165 178.475 177.300 0.016 0.000 1.146 47 P CA 1.404 64.514 63.100 0.017 0.000 0.813 47 P CB -0.042 31.665 31.700 0.012 0.000 0.778 48 E N -0.199 120.010 120.200 0.015 0.000 2.482 48 E HA -0.078 4.272 4.350 0.000 0.000 0.196 48 E C -0.329 176.279 176.600 0.014 0.000 1.047 48 E CA 0.461 56.869 56.400 0.012 0.000 0.869 48 E CB -0.683 29.022 29.700 0.009 0.000 0.836 48 E HN 0.194 nan 8.360 nan 0.000 0.520 49 D N 2.674 123.085 120.400 0.020 0.000 2.470 49 D HA 0.059 4.699 4.640 0.000 0.000 0.226 49 D C 0.548 176.862 176.300 0.024 0.000 1.196 49 D CA 0.049 54.062 54.000 0.021 0.000 0.979 49 D CB 0.919 41.738 40.800 0.031 0.000 1.059 49 D HN 0.146 nan 8.370 nan 0.000 0.515 50 Q N 0.499 120.309 119.800 0.017 0.000 2.319 50 Q HA 0.133 4.473 4.340 0.000 0.000 0.202 50 Q C 1.175 177.186 176.000 0.018 0.000 0.896 50 Q CA -0.131 55.683 55.803 0.019 0.000 0.942 50 Q CB 0.831 29.577 28.738 0.014 0.000 1.083 50 Q HN 0.336 nan 8.270 nan 0.000 0.510 51 G N 3.058 111.867 108.800 0.015 0.000 2.653 51 G HA2 0.248 4.208 3.960 0.000 0.000 0.265 51 G HA3 0.248 4.208 3.960 0.000 0.000 0.265 51 G C -2.376 172.537 174.900 0.022 0.000 1.237 51 G CA -0.708 44.400 45.100 0.012 0.000 0.946 51 G HN -0.002 nan 8.290 nan 0.000 0.522 52 P HA 0.209 nan 4.420 nan 0.000 0.279 52 P C -0.475 176.850 177.300 0.041 0.000 1.239 52 P CA -0.695 62.425 63.100 0.033 0.000 0.789 52 P CB 1.496 33.209 31.700 0.021 0.000 0.933 53 L N 3.125 124.395 121.223 0.079 0.000 2.462 53 L HA 0.242 4.582 4.340 0.000 0.000 0.272 53 L C -0.035 176.905 176.870 0.116 0.000 1.166 53 L CA 1.040 55.936 54.840 0.093 0.000 0.880 53 L CB -0.700 41.463 42.059 0.173 0.000 1.142 53 L HN 0.298 nan 8.230 nan 0.000 0.473 54 D N 5.580 126.005 120.400 0.042 0.000 2.346 54 D HA 0.341 4.981 4.640 0.000 0.000 0.255 54 D C -0.980 175.324 176.300 0.006 0.000 1.276 54 D CA -0.144 53.881 54.000 0.042 0.000 0.941 54 D CB 0.331 41.130 40.800 -0.002 0.000 1.199 54 D HN 0.420 nan 8.370 nan 0.000 0.537 55 I N 2.455 123.081 120.570 0.094 0.000 2.441 55 I HA 0.429 4.599 4.170 0.000 0.000 0.295 55 I C 0.164 176.369 176.117 0.146 0.000 0.994 55 I CA -0.804 60.530 61.300 0.055 0.000 1.144 55 I CB 1.954 40.010 38.000 0.095 0.000 1.314 55 I HN 0.256 nan 8.210 nan 0.000 0.445 56 E N 5.044 125.268 120.200 0.040 0.000 2.331 56 E HA 0.366 4.716 4.350 0.000 0.000 0.275 56 E C -2.237 174.360 176.600 -0.006 0.000 0.895 56 E CA -0.826 55.629 56.400 0.091 0.000 0.753 56 E CB 1.596 31.303 29.700 0.011 0.000 1.216 56 E HN 0.449 nan 8.360 nan 0.000 0.434 57 W N 2.901 124.219 121.300 0.030 0.000 2.520 57 W HA 0.509 5.169 4.660 -0.000 0.000 0.323 57 W C -0.954 175.535 176.519 -0.050 0.000 1.062 57 W CA -0.501 56.839 57.345 -0.009 0.000 1.215 57 W CB 1.443 30.891 29.460 -0.021 0.000 1.340 57 W HN 0.415 nan 8.180 nan 0.000 0.516 58 L N 5.032 126.344 121.223 0.150 0.000 2.370 58 L HA 0.542 4.882 4.340 0.000 0.000 0.266 58 L C -0.581 176.247 176.870 -0.069 0.000 1.002 58 L CA -0.939 53.902 54.840 0.002 0.000 0.818 58 L CB 1.477 43.502 42.059 -0.058 0.000 1.325 58 L HN 0.260 nan 8.230 nan 0.000 0.418 59 I N 1.076 121.491 120.570 -0.258 0.000 2.441 59 I HA 0.442 4.612 4.170 0.000 0.000 0.295 59 I C -0.601 175.290 176.117 -0.376 0.000 0.994 59 I CA -0.042 60.953 61.300 -0.508 0.000 1.144 59 I CB 1.997 39.537 38.000 -0.766 0.000 1.314 59 I HN 0.591 nan 8.210 nan 0.000 0.445 60 S N 9.193 124.704 115.700 -0.315 0.000 2.512 60 S HA 0.388 4.858 4.470 0.000 0.000 0.291 60 S C -2.400 172.093 174.600 -0.180 0.000 1.151 60 S CA -1.148 56.939 58.200 -0.188 0.000 1.120 60 S CB 0.741 63.880 63.200 -0.103 0.000 1.029 60 S HN 0.449 nan 8.310 nan 0.000 0.485 61 P HA 0.156 nan 4.420 nan 0.000 0.269 61 P C 0.061 177.336 177.300 -0.042 0.000 1.209 61 P CA -0.209 62.832 63.100 -0.098 0.000 0.776 61 P CB 0.811 32.486 31.700 -0.041 0.000 0.876 62 A N 1.774 124.582 122.820 -0.019 0.000 2.251 62 A HA -0.030 4.290 4.320 0.000 0.000 0.209 62 A C 1.682 179.271 177.584 0.007 0.000 1.187 62 A CA 0.595 52.628 52.037 -0.005 0.000 0.823 62 A CB -0.777 18.223 19.000 -0.000 0.000 0.846 62 A HN 0.412 nan 8.150 nan 0.000 0.486 63 D N 0.420 120.830 120.400 0.017 0.000 2.234 63 D HA 0.005 4.645 4.640 0.000 0.000 0.205 63 D C 0.512 176.828 176.300 0.027 0.000 0.962 63 D CA 1.148 55.166 54.000 0.029 0.000 0.855 63 D CB 0.091 40.920 40.800 0.048 0.000 0.951 63 D HN 0.764 nan 8.370 nan 0.000 0.500 64 N N -2.259 116.456 118.700 0.025 0.000 3.243 64 N HA 0.079 4.819 4.740 0.000 0.000 0.280 64 N C 0.402 175.923 175.510 0.017 0.000 1.545 64 N CA -0.561 52.504 53.050 0.025 0.000 0.854 64 N CB 0.579 39.090 38.487 0.040 0.000 1.612 64 N HN -0.415 nan 8.380 nan 0.000 0.577 65 Q N 0.336 120.147 119.800 0.017 0.000 2.084 65 Q HA -0.014 4.326 4.340 0.000 0.000 0.202 65 Q C -0.376 175.630 176.000 0.010 0.000 0.978 65 Q CA 1.467 57.276 55.803 0.011 0.000 0.844 65 Q CB -0.665 28.080 28.738 0.012 0.000 0.898 65 Q HN 0.591 nan 8.270 nan 0.000 0.426 66 K N 1.588 122.002 120.400 0.022 0.000 2.453 66 K HA 0.167 4.487 4.320 0.000 0.000 0.280 66 K C -0.443 176.155 176.600 -0.003 0.000 1.045 66 K CA -0.041 56.260 56.287 0.024 0.000 1.059 66 K CB 0.571 33.108 32.500 0.061 0.000 0.901 66 K HN -0.116 nan 8.250 nan 0.000 0.475 67 V N 2.838 122.743 119.914 -0.014 0.000 2.630 67 V HA 0.100 4.220 4.120 0.000 0.000 0.305 67 V C 0.091 176.158 176.094 -0.045 0.000 1.046 67 V CA -0.834 61.444 62.300 -0.035 0.000 0.934 67 V CB 1.550 33.357 31.823 -0.028 0.000 1.003 67 V HN 0.902 nan 8.190 nan 0.000 0.451 68 D N 2.227 122.584 120.400 -0.071 0.000 2.927 68 D HA -0.135 4.505 4.640 0.000 0.000 0.236 68 D C -0.252 176.004 176.300 -0.073 0.000 1.163 68 D CA 0.496 54.451 54.000 -0.076 0.000 0.801 68 D CB -0.114 40.654 40.800 -0.055 0.000 0.975 68 D HN 0.513 nan 8.370 nan 0.000 0.413 69 Q N 0.822 120.554 119.800 -0.113 0.000 2.347 69 Q HA 0.348 4.688 4.340 0.000 0.000 0.262 69 Q C 0.276 176.211 176.000 -0.109 0.000 0.980 69 Q CA -0.551 55.206 55.803 -0.077 0.000 0.867 69 Q CB 2.206 30.921 28.738 -0.040 0.000 1.242 69 Q HN 0.320 nan 8.270 nan 0.000 0.453 70 V N 5.368 125.255 119.914 -0.046 0.000 2.901 70 V HA -0.001 4.119 4.120 0.000 0.000 0.307 70 V C 1.040 177.154 176.094 0.034 0.000 1.084 70 V CA 0.959 63.225 62.300 -0.058 0.000 1.184 70 V CB 0.192 31.899 31.823 -0.194 0.000 0.941 70 V HN 0.844 nan 8.190 nan 0.000 0.493 71 I N 3.820 124.435 120.570 0.074 0.000 4.033 71 I HA 0.535 4.705 4.170 0.000 0.000 0.296 71 I C 0.416 176.676 176.117 0.238 0.000 1.210 71 I CA 0.150 61.552 61.300 0.170 0.000 1.341 71 I CB 0.712 38.764 38.000 0.085 0.000 1.369 71 I HN 0.510 nan 8.210 nan 0.000 0.453 72 I N 2.047 122.738 120.570 0.202 0.000 2.913 72 I HA 0.516 4.686 4.170 0.000 0.000 0.302 72 I C -1.896 174.423 176.117 0.336 0.000 1.246 72 I CA -0.990 60.465 61.300 0.258 0.000 1.010 72 I CB 2.593 40.614 38.000 0.036 0.000 1.259 72 I HN 0.294 nan 8.210 nan 0.000 0.434 73 L N 4.000 125.502 121.223 0.464 0.000 2.491 73 L HA 0.638 4.978 4.340 0.000 0.000 0.254 73 L C -1.940 175.299 176.870 0.615 0.000 1.048 73 L CA -0.722 54.413 54.840 0.491 0.000 0.855 73 L CB 1.509 43.719 42.059 0.253 0.000 1.466 73 L HN 0.549 nan 8.230 nan 0.000 0.409 74 Y N 0.410 120.902 120.300 0.320 0.000 2.327 74 Y HA 0.748 5.298 4.550 -0.000 0.000 0.325 74 Y C -0.821 175.161 175.900 0.137 0.000 0.999 74 Y CA -0.221 57.975 58.100 0.160 0.000 1.195 74 Y CB 1.728 40.144 38.460 -0.074 0.000 1.132 74 Y HN 0.899 nan 8.280 nan 0.000 0.455 75 S N 4.430 120.029 115.700 -0.167 0.000 2.736 75 S HA 0.528 4.998 4.470 0.000 0.000 0.285 75 S C 0.160 174.659 174.600 -0.168 0.000 1.163 75 S CA 0.107 58.253 58.200 -0.090 0.000 1.025 75 S CB 0.491 63.732 63.200 0.070 0.000 1.030 75 S HN 1.742 nan 8.310 nan 0.000 0.486 76 G N 4.091 112.763 108.800 -0.213 0.000 2.246 76 G HA2 -0.189 3.771 3.960 0.000 0.000 0.273 76 G HA3 -0.189 3.771 3.960 0.000 0.000 0.273 76 G C 0.046 174.807 174.900 -0.232 0.000 1.055 76 G CA 0.452 45.465 45.100 -0.145 0.000 0.851 76 G HN 1.236 nan 8.290 nan 0.000 0.500 77 D N -1.843 118.248 120.400 -0.515 0.000 2.945 77 D HA -0.152 4.488 4.640 0.000 0.000 0.225 77 D C 0.631 176.739 176.300 -0.320 0.000 1.158 77 D CA 2.061 55.816 54.000 -0.409 0.000 0.805 77 D CB -0.689 40.081 40.800 -0.050 0.000 1.098 77 D HN 0.883 nan 8.370 nan 0.000 0.426 78 K N -0.259 119.875 120.400 -0.443 0.000 2.375 78 K HA 0.695 5.015 4.320 0.000 0.000 0.249 78 K C -0.357 175.998 176.600 -0.409 0.000 0.942 78 K CA -0.833 55.245 56.287 -0.349 0.000 0.806 78 K CB 2.137 34.440 32.500 -0.329 0.000 1.227 78 K HN -0.047 nan 8.250 nan 0.000 0.430 79 I N 2.681 123.057 120.570 -0.323 0.000 2.377 79 I HA 0.314 4.484 4.170 0.000 0.000 0.293 79 I C -1.113 174.831 176.117 -0.288 0.000 0.987 79 I CA -0.779 60.489 61.300 -0.053 0.000 1.185 79 I CB 0.758 38.887 38.000 0.214 0.000 1.341 79 I HN 0.447 nan 8.210 nan 0.000 0.455 80 Y N 3.877 124.344 120.300 0.279 0.000 2.331 80 Y HA 0.329 4.879 4.550 0.000 0.000 0.334 80 Y C -0.098 176.018 175.900 0.359 0.000 0.960 80 Y CA -1.007 57.253 58.100 0.266 0.000 1.130 80 Y CB 1.242 39.890 38.460 0.314 0.000 1.164 80 Y HN 0.593 nan 8.280 nan 0.000 0.458 81 D N -0.861 119.737 120.400 0.330 0.000 2.712 81 D HA 0.046 4.686 4.640 0.000 0.000 0.300 81 D C -0.181 176.220 176.300 0.170 0.000 1.521 81 D CA -0.275 53.895 54.000 0.283 0.000 0.790 81 D CB -0.277 40.639 40.800 0.193 0.000 1.155 81 D HN 0.537 nan 8.370 nan 0.000 0.456 82 D N -0.974 119.431 120.400 0.009 0.000 2.369 82 D HA 0.018 4.658 4.640 0.000 0.000 0.211 82 D C 1.083 177.337 176.300 -0.077 0.000 1.077 82 D CA -0.219 53.737 54.000 -0.074 0.000 0.842 82 D CB -0.460 40.257 40.800 -0.139 0.000 0.947 82 D HN 0.186 nan 8.370 nan 0.000 0.509 83 Y N 0.286 120.661 120.300 0.125 0.000 2.114 83 Y HA -0.024 4.526 4.550 0.000 0.000 0.284 83 Y C 0.705 176.691 175.900 0.143 0.000 1.119 83 Y CA 0.610 58.785 58.100 0.125 0.000 1.108 83 Y CB -0.641 37.904 38.460 0.142 0.000 0.995 83 Y HN -0.052 nan 8.280 nan 0.000 0.491 84 Y N 3.275 123.703 120.300 0.213 0.000 2.584 84 Y HA 0.167 4.717 4.550 0.000 0.000 0.351 84 Y C -1.723 174.223 175.900 0.076 0.000 1.030 84 Y CA -3.638 54.533 58.100 0.119 0.000 1.332 84 Y CB 0.604 39.121 38.460 0.096 0.000 1.148 84 Y HN -0.008 nan 8.280 nan 0.000 0.528 85 P HA -0.213 nan 4.420 nan 0.000 0.214 85 P C 1.235 178.437 177.300 -0.162 0.000 1.163 85 P CA 1.855 64.837 63.100 -0.196 0.000 0.889 85 P CB 0.454 32.017 31.700 -0.228 0.000 0.790 86 D N -0.811 119.411 120.400 -0.296 0.000 2.172 86 D HA -0.146 4.494 4.640 0.000 0.000 0.196 86 D C 1.611 177.953 176.300 0.070 0.000 0.999 86 D CA 1.124 55.077 54.000 -0.079 0.000 0.856 86 D CB -0.629 40.170 40.800 -0.001 0.000 0.934 86 D HN 0.206 nan 8.370 nan 0.000 0.453 87 L N 0.024 121.349 121.223 0.168 0.000 2.612 87 L HA 0.059 4.399 4.340 0.000 0.000 0.230 87 L C 0.996 177.930 176.870 0.107 0.000 1.140 87 L CA -0.085 54.860 54.840 0.175 0.000 0.896 87 L CB 0.022 42.232 42.059 0.253 0.000 1.065 87 L HN -0.185 nan 8.230 nan 0.000 0.447 88 K N 1.111 121.552 120.400 0.067 0.000 2.402 88 K HA 0.129 4.449 4.320 0.000 0.000 0.279 88 K C 1.070 177.691 176.600 0.036 0.000 1.082 88 K CA 0.964 57.278 56.287 0.045 0.000 1.080 88 K CB -0.027 32.482 32.500 0.014 0.000 0.899 88 K HN 0.296 nan 8.250 nan 0.000 0.469 89 G N 4.228 113.052 108.800 0.040 0.000 2.232 89 G HA2 -0.249 3.711 3.960 0.000 0.000 0.226 89 G HA3 -0.249 3.711 3.960 0.000 0.000 0.226 89 G C 0.839 175.761 174.900 0.036 0.000 0.996 89 G CA 0.000 45.115 45.100 0.025 0.000 0.626 89 G HN 0.681 nan 8.290 nan 0.000 0.509 90 R N -0.254 120.281 120.500 0.059 0.000 2.265 90 R HA 0.358 4.698 4.340 0.000 0.000 0.194 90 R C 0.402 176.766 176.300 0.106 0.000 0.931 90 R CA 0.597 56.740 56.100 0.071 0.000 1.032 90 R CB 0.857 31.194 30.300 0.062 0.000 0.980 90 R HN 0.321 nan 8.270 nan 0.000 0.497 91 V N 3.794 123.762 119.914 0.090 0.000 2.398 91 V HA 0.237 4.357 4.120 0.000 0.000 0.286 91 V C -0.294 175.852 176.094 0.086 0.000 1.026 91 V CA -0.646 61.669 62.300 0.024 0.000 0.868 91 V CB 1.320 33.122 31.823 -0.034 0.000 0.982 91 V HN 0.330 nan 8.190 nan 0.000 0.443 92 H N 2.866 121.838 119.070 -0.164 0.000 3.046 92 H HA 0.437 4.993 4.556 0.000 0.000 0.363 92 H C -1.578 173.652 175.328 -0.163 0.000 1.203 92 H CA -1.133 54.848 56.048 -0.111 0.000 1.169 92 H CB 0.913 30.672 29.762 -0.005 0.000 1.851 92 H HN 0.359 nan 8.280 nan 0.000 0.546 93 F N 1.805 121.762 119.950 0.012 0.000 2.484 93 F HA 0.060 4.587 4.527 0.000 0.000 0.360 93 F C 2.145 177.930 175.800 -0.024 0.000 1.101 93 F CA 0.827 58.809 58.000 -0.031 0.000 1.251 93 F CB 1.497 40.531 39.000 0.057 0.000 1.132 93 F HN 0.772 nan 8.300 nan 0.000 0.570 94 T N -1.772 112.882 114.554 0.167 0.000 2.937 94 T HA -0.053 4.297 4.350 0.000 0.000 0.260 94 T C 1.043 175.837 174.700 0.157 0.000 1.051 94 T CA 0.330 62.513 62.100 0.138 0.000 1.141 94 T CB -0.163 68.829 68.868 0.208 0.000 0.879 94 T HN 0.373 nan 8.240 nan 0.000 0.459 95 S N 2.803 118.596 115.700 0.155 0.000 2.499 95 S HA 0.235 4.705 4.470 0.000 0.000 0.275 95 S C 1.093 175.732 174.600 0.065 0.000 1.257 95 S CA -0.745 57.507 58.200 0.087 0.000 1.050 95 S CB 0.206 63.435 63.200 0.049 0.000 0.937 95 S HN 0.624 nan 8.310 nan 0.000 0.490 96 N N 3.298 122.030 118.700 0.052 0.000 2.575 96 N HA -0.009 4.731 4.740 0.000 0.000 0.192 96 N C -0.333 175.185 175.510 0.013 0.000 1.200 96 N CA 0.252 53.325 53.050 0.039 0.000 0.897 96 N CB 0.098 38.609 38.487 0.039 0.000 0.990 96 N HN 0.433 nan 8.380 nan 0.000 0.449 97 D N -0.009 120.386 120.400 -0.007 0.000 2.849 97 D HA 0.059 4.699 4.640 0.000 0.000 0.314 97 D C 0.720 176.975 176.300 -0.074 0.000 1.210 97 D CA -0.319 53.662 54.000 -0.031 0.000 0.756 97 D CB 0.075 40.861 40.800 -0.024 0.000 1.222 97 D HN 0.156 nan 8.370 nan 0.000 0.521 98 L N 1.872 123.015 121.223 -0.134 0.000 2.079 98 L HA -0.119 4.221 4.340 0.000 0.000 0.210 98 L C 2.190 178.932 176.870 -0.213 0.000 1.081 98 L CA 1.478 56.176 54.840 -0.236 0.000 0.752 98 L CB -0.135 41.602 42.059 -0.536 0.000 0.896 98 L HN 0.094 nan 8.230 nan 0.000 0.433 99 K N -1.183 119.109 120.400 -0.180 0.000 2.504 99 K HA -0.081 4.239 4.320 0.000 0.000 0.195 99 K C 1.464 178.055 176.600 -0.015 0.000 1.036 99 K CA 1.148 57.407 56.287 -0.047 0.000 0.984 99 K CB -0.104 32.420 32.500 0.040 0.000 0.788 99 K HN 0.237 nan 8.250 nan 0.000 0.488 100 S N 0.261 115.906 115.700 -0.092 0.000 2.622 100 S HA 0.255 4.725 4.470 0.000 0.000 0.236 100 S C 0.633 175.040 174.600 -0.322 0.000 0.956 100 S CA 0.320 58.436 58.200 -0.139 0.000 0.971 100 S CB -0.266 62.874 63.200 -0.099 0.000 0.782 100 S HN 0.703 nan 8.310 nan 0.000 0.468 101 G N 1.595 110.023 108.800 -0.620 0.000 2.145 101 G HA2 -0.143 3.817 3.960 0.000 0.000 0.176 101 G HA3 -0.143 3.817 3.960 0.000 0.000 0.176 101 G C -0.483 173.826 174.900 -0.984 0.000 1.013 101 G CA -0.038 44.151 45.100 -1.520 0.000 0.689 101 G HN 0.557 nan 8.290 nan 0.000 0.506 102 D N -0.265 119.910 120.400 -0.374 0.000 2.330 102 D HA 0.601 5.241 4.640 0.000 0.000 0.249 102 D C 0.391 176.804 176.300 0.188 0.000 1.306 102 D CA 0.373 54.360 54.000 -0.020 0.000 0.956 102 D CB 0.468 41.255 40.800 -0.020 0.000 1.261 102 D HN 0.684 nan 8.370 nan 0.000 0.544 103 A N 2.400 125.456 122.820 0.394 0.000 3.181 103 A HA 0.487 4.807 4.320 0.000 0.000 0.293 103 A C 0.186 178.157 177.584 0.645 0.000 1.346 103 A CA -0.427 51.908 52.037 0.497 0.000 1.018 103 A CB -0.108 19.155 19.000 0.439 0.000 1.093 103 A HN 0.318 nan 8.150 nan 0.000 0.629 104 S N 0.235 116.173 115.700 0.398 0.000 2.646 104 S HA 0.761 5.231 4.470 0.000 0.000 0.276 104 S C 0.138 174.697 174.600 -0.069 0.000 1.222 104 S CA -0.397 57.892 58.200 0.147 0.000 1.014 104 S CB 1.122 64.291 63.200 -0.052 0.000 0.991 104 S HN 0.661 nan 8.310 nan 0.000 0.533 105 I N -0.807 119.462 120.570 -0.501 0.000 3.239 105 I HA 0.721 4.891 4.170 0.000 0.000 0.314 105 I C -1.280 174.496 176.117 -0.569 0.000 1.126 105 I CA -1.162 59.747 61.300 -0.653 0.000 0.973 105 I CB 2.037 39.376 38.000 -1.100 0.000 1.252 105 I HN 0.271 nan 8.210 nan 0.000 0.463 106 N N 1.241 119.595 118.700 -0.577 0.000 2.354 106 N HA 0.584 5.324 4.740 0.000 0.000 0.287 106 N C -1.365 173.931 175.510 -0.356 0.000 1.016 106 N CA -0.388 52.398 53.050 -0.440 0.000 0.871 106 N CB 2.501 40.634 38.487 -0.589 0.000 1.299 106 N HN 0.471 nan 8.380 nan 0.000 0.482 107 V N 2.194 121.959 119.914 -0.249 0.000 2.370 107 V HA 0.467 4.587 4.120 0.000 0.000 0.279 107 V C 0.203 176.274 176.094 -0.039 0.000 1.029 107 V CA -0.263 61.945 62.300 -0.153 0.000 0.870 107 V CB 1.357 33.062 31.823 -0.196 0.000 0.984 107 V HN 0.639 nan 8.190 nan 0.000 0.451 108 T N 4.163 118.735 114.554 0.031 0.000 2.943 108 T HA 0.333 4.683 4.350 0.000 0.000 0.284 108 T C 0.500 175.222 174.700 0.038 0.000 1.015 108 T CA -0.412 61.719 62.100 0.051 0.000 1.042 108 T CB 0.622 69.538 68.868 0.080 0.000 1.055 108 T HN 0.752 nan 8.240 nan 0.000 0.500 109 N N 1.397 120.115 118.700 0.030 0.000 2.642 109 N HA -0.159 4.581 4.740 0.000 0.000 0.269 109 N C -0.617 174.911 175.510 0.030 0.000 1.073 109 N CA -0.031 53.034 53.050 0.026 0.000 0.748 109 N CB -0.815 37.687 38.487 0.025 0.000 0.894 109 N HN 0.578 nan 8.380 nan 0.000 0.548 110 L N 1.743 122.981 121.223 0.025 0.000 2.578 110 L HA -0.043 4.297 4.340 0.000 0.000 0.279 110 L C 0.684 177.577 176.870 0.039 0.000 1.227 110 L CA 1.154 56.013 54.840 0.032 0.000 0.900 110 L CB 0.506 42.579 42.059 0.022 0.000 1.144 110 L HN 0.257 nan 8.230 nan 0.000 0.496 111 Q N 3.915 123.748 119.800 0.055 0.000 2.433 111 Q HA 0.249 4.589 4.340 0.000 0.000 0.279 111 Q C 0.774 176.812 176.000 0.064 0.000 1.105 111 Q CA -0.832 55.004 55.803 0.055 0.000 0.815 111 Q CB 1.698 30.471 28.738 0.059 0.000 1.403 111 Q HN 0.613 nan 8.270 nan 0.000 0.435 112 L N 1.059 122.314 121.223 0.053 0.000 2.127 112 L HA -0.242 4.098 4.340 0.000 0.000 0.211 112 L C 2.182 179.094 176.870 0.069 0.000 1.089 112 L CA 1.907 56.779 54.840 0.053 0.000 0.757 112 L CB -0.238 41.845 42.059 0.040 0.000 0.899 112 L HN 0.739 nan 8.230 nan 0.000 0.434 113 S N -1.596 114.152 115.700 0.081 0.000 2.595 113 S HA -0.155 4.315 4.470 0.000 0.000 0.235 113 S C 1.383 176.066 174.600 0.137 0.000 0.974 113 S CA 1.104 59.371 58.200 0.111 0.000 0.942 113 S CB -0.324 62.952 63.200 0.127 0.000 0.766 113 S HN 0.389 nan 8.310 nan 0.000 0.536 114 D N 1.387 121.865 120.400 0.130 0.000 2.183 114 D HA 0.214 4.854 4.640 0.000 0.000 0.205 114 D C 0.661 177.071 176.300 0.183 0.000 0.962 114 D CA 0.130 54.235 54.000 0.176 0.000 0.849 114 D CB -0.319 40.583 40.800 0.169 0.000 0.978 114 D HN 0.470 nan 8.370 nan 0.000 0.488 115 I N 0.879 121.527 120.570 0.129 0.000 2.906 115 I HA 0.147 4.317 4.170 0.000 0.000 0.302 115 I C 1.252 177.419 176.117 0.083 0.000 1.220 115 I CA 0.745 62.118 61.300 0.120 0.000 1.441 115 I CB 0.001 38.046 38.000 0.074 0.000 1.336 115 I HN 0.077 nan 8.210 nan 0.000 0.565 116 G N 4.289 113.159 108.800 0.116 0.000 2.345 116 G HA2 0.152 4.112 3.960 0.000 0.000 0.285 116 G HA3 0.152 4.112 3.960 0.000 0.000 0.285 116 G C -1.155 173.801 174.900 0.093 0.000 1.297 116 G CA -0.786 44.322 45.100 0.012 0.000 0.875 116 G HN 0.431 nan 8.290 nan 0.000 0.506 117 T N 0.788 115.344 114.554 0.002 0.000 2.799 117 T HA 0.626 4.976 4.350 0.000 0.000 0.286 117 T C -1.040 173.637 174.700 -0.039 0.000 0.973 117 T CA 0.186 62.372 62.100 0.143 0.000 1.035 117 T CB 0.841 69.805 68.868 0.161 0.000 0.932 117 T HN 0.356 nan 8.240 nan 0.000 0.469 118 Y N 1.586 121.943 120.300 0.095 0.000 2.387 118 Y HA 0.558 5.108 4.550 0.000 0.000 0.336 118 Y C 0.504 176.491 175.900 0.145 0.000 1.067 118 Y CA -0.922 57.272 58.100 0.156 0.000 1.114 118 Y CB 1.790 40.367 38.460 0.196 0.000 1.208 118 Y HN 0.489 nan 8.280 nan 0.000 0.458 119 Q N 1.697 121.640 119.800 0.238 0.000 2.331 119 Q HA 0.512 4.852 4.340 0.000 0.000 0.272 119 Q C -1.827 173.918 176.000 -0.425 0.000 1.062 119 Q CA -0.657 55.104 55.803 -0.071 0.000 0.806 119 Q CB 2.024 30.720 28.738 -0.070 0.000 1.312 119 Q HN 0.853 nan 8.270 nan 0.000 0.431 120 c N 5.274 123.461 118.600 -0.689 0.000 2.492 120 c HA 0.456 5.027 4.570 0.000 0.000 0.284 120 c C -0.609 173.129 174.090 -0.587 0.000 1.082 120 c CA -0.522 55.133 56.329 -1.123 0.000 1.555 120 c CB -0.506 41.184 42.510 -1.366 0.000 1.798 120 c HN 0.708 nan 8.230 nan 0.000 0.413 121 K N 3.568 123.708 120.400 -0.432 0.000 2.349 121 K HA 0.418 4.738 4.320 0.000 0.000 0.288 121 K C -0.598 175.826 176.600 -0.294 0.000 1.058 121 K CA 0.042 56.159 56.287 -0.283 0.000 0.953 121 K CB 1.139 33.525 32.500 -0.191 0.000 0.997 121 K HN 0.501 nan 8.250 nan 0.000 0.477 122 V N 4.835 124.571 119.914 -0.296 0.000 2.409 122 V HA 0.290 4.410 4.120 0.000 0.000 0.291 122 V C -0.394 175.537 176.094 -0.271 0.000 1.020 122 V CA -0.781 61.298 62.300 -0.368 0.000 0.848 122 V CB 1.625 33.072 31.823 -0.627 0.000 0.990 122 V HN 0.649 nan 8.190 nan 0.000 0.430 123 K N 3.876 124.149 120.400 -0.213 0.000 2.345 123 K HA 0.618 4.938 4.320 0.000 0.000 0.255 123 K C -0.758 175.774 176.600 -0.112 0.000 0.934 123 K CA -0.793 55.415 56.287 -0.133 0.000 0.801 123 K CB 2.204 34.652 32.500 -0.087 0.000 1.137 123 K HN 0.496 nan 8.250 nan 0.000 0.424 124 K N 2.527 122.880 120.400 -0.078 0.000 2.790 124 K HA 0.265 4.585 4.320 0.000 0.000 0.253 124 K C -1.135 175.456 176.600 -0.016 0.000 1.082 124 K CA -0.352 55.916 56.287 -0.032 0.000 1.067 124 K CB 1.306 33.800 32.500 -0.010 0.000 1.284 124 K HN 0.817 nan 8.250 nan 0.000 0.529 125 A N 4.010 126.822 122.820 -0.014 0.000 2.561 125 A HA 0.145 4.465 4.320 0.000 0.000 0.234 125 A C -1.466 176.115 177.584 -0.004 0.000 1.055 125 A CA -0.655 51.374 52.037 -0.012 0.000 0.756 125 A CB -0.038 18.955 19.000 -0.011 0.000 0.986 125 A HN 0.587 nan 8.150 nan 0.000 0.505 126 P HA -0.002 nan 4.420 nan 0.000 0.237 126 P C 0.872 178.163 177.300 -0.016 0.000 1.178 126 P CA 0.902 63.995 63.100 -0.010 0.000 0.766 126 P CB -0.243 31.453 31.700 -0.007 0.000 0.876 127 G N 0.380 109.172 108.800 -0.014 0.000 2.432 127 G HA2 0.342 4.302 3.960 0.000 0.000 0.239 127 G HA3 0.342 4.302 3.960 0.000 0.000 0.239 127 G C -0.667 174.206 174.900 -0.045 0.000 1.291 127 G CA 0.175 45.262 45.100 -0.022 0.000 0.863 127 G HN 0.084 nan 8.290 nan 0.000 0.560 128 V N 0.732 120.616 119.914 -0.050 0.000 2.969 128 V HA 0.835 4.955 4.120 0.000 0.000 0.304 128 V C -0.045 176.006 176.094 -0.071 0.000 1.192 128 V CA -0.007 62.250 62.300 -0.072 0.000 0.962 128 V CB 1.567 33.354 31.823 -0.061 0.000 1.045 128 V HN 1.638 nan 8.190 nan 0.000 0.428 129 A N 3.982 126.743 122.820 -0.098 0.000 2.583 129 A HA 0.937 5.257 4.320 0.000 0.000 0.292 129 A C -1.489 176.019 177.584 -0.126 0.000 1.045 129 A CA -0.559 51.425 52.037 -0.088 0.000 0.672 129 A CB 2.011 20.975 19.000 -0.060 0.000 1.283 129 A HN 1.376 nan 8.150 nan 0.000 0.419 130 N N 0.208 118.839 118.700 -0.115 0.000 2.591 130 N HA 0.654 5.394 4.740 0.000 0.000 0.263 130 N C -1.158 174.273 175.510 -0.131 0.000 1.308 130 N CA -0.905 52.051 53.050 -0.156 0.000 0.837 130 N CB 1.775 40.163 38.487 -0.165 0.000 1.548 130 N HN 0.702 nan 8.380 nan 0.000 0.493 131 K N 0.262 120.556 120.400 -0.175 0.000 2.316 131 K HA 0.459 4.779 4.320 0.000 0.000 0.251 131 K C -1.355 175.161 176.600 -0.138 0.000 0.934 131 K CA -0.744 55.462 56.287 -0.134 0.000 0.802 131 K CB 1.324 33.750 32.500 -0.123 0.000 1.171 131 K HN 0.541 nan 8.250 nan 0.000 0.426 132 K N 4.014 124.349 120.400 -0.107 0.000 2.244 132 K HA 0.482 4.802 4.320 0.000 0.000 0.260 132 K C -0.784 175.702 176.600 -0.190 0.000 0.951 132 K CA -0.631 55.588 56.287 -0.112 0.000 0.826 132 K CB 1.462 33.907 32.500 -0.092 0.000 1.108 132 K HN 0.480 nan 8.250 nan 0.000 0.433 133 I N 3.301 123.808 120.570 -0.104 0.000 2.465 133 I HA 0.245 4.415 4.170 0.000 0.000 0.291 133 I C -0.521 175.551 176.117 -0.076 0.000 1.014 133 I CA -1.009 60.219 61.300 -0.120 0.000 1.093 133 I CB 1.519 39.554 38.000 0.058 0.000 1.267 133 I HN 0.469 nan 8.210 nan 0.000 0.431 134 H N 6.241 125.379 119.070 0.113 0.000 2.556 134 H HA 0.416 4.972 4.556 0.000 0.000 0.310 134 H C -0.904 174.486 175.328 0.103 0.000 1.057 134 H CA -0.774 55.344 56.048 0.118 0.000 1.264 134 H CB 1.937 31.742 29.762 0.071 0.000 1.404 134 H HN 0.267 nan 8.280 nan 0.000 0.462 135 L N 4.978 126.363 121.223 0.270 0.000 2.305 135 L HA 0.383 4.723 4.340 0.000 0.000 0.284 135 L C -0.637 176.325 176.870 0.153 0.000 1.013 135 L CA -0.476 54.450 54.840 0.145 0.000 0.819 135 L CB 1.088 43.158 42.059 0.019 0.000 1.227 135 L HN 0.326 nan 8.230 nan 0.000 0.417 136 V N 0.000 119.970 119.914 0.093 0.000 2.409 136 V HA 0.000 4.120 4.120 0.000 0.000 0.244 136 V CA 0.000 62.344 62.300 0.074 0.000 1.235 136 V CB 0.000 31.858 31.823 0.059 0.000 1.184 136 V HN 0.000 nan 8.190 nan 0.000 0.556