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 3h6x_1_A DATA FIRST_RESID 4 DATA SEQUENCE TRGFELITDY TDENLLPKRE TAHAAGYDLK VAERTEISAG AIVLVPTGVK DATA SEQUENCE AYXQVGEVLY LFDRSSNPRK KGLVLINSVG VIDGDYYNNP NNEGHIFAQX DATA SEQUENCE KNXTDQTVVL EAGERVVQGV FXPFLLIDG 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.695 174.700 -0.009 0.000 1.109 4 T CA 0.000 62.114 62.100 0.022 0.000 1.349 4 T CB 0.000 68.836 68.868 -0.054 0.000 0.612 5 R N 0.690 121.045 120.500 -0.241 0.000 2.707 5 R HA 0.776 5.132 4.340 0.027 0.000 0.272 5 R C -0.592 174.940 176.300 -1.281 0.000 1.011 5 R CA -0.383 55.230 56.100 -0.812 0.000 0.893 5 R CB 1.791 31.577 30.300 -0.856 0.000 1.233 5 R HN 0.711 nan 8.270 nan 0.000 0.464 6 G N 0.785 108.441 108.800 -1.907 0.000 2.333 6 G HA2 0.339 4.315 3.960 0.027 0.000 0.288 6 G HA3 0.339 4.315 3.960 0.027 0.000 0.288 6 G C -1.952 172.248 174.900 -1.167 0.000 1.286 6 G CA -0.961 43.324 45.100 -1.358 0.000 0.865 6 G HN 0.303 nan 8.290 nan 0.000 0.506 7 F N 0.513 120.329 119.950 -0.223 0.000 2.538 7 F HA 0.760 5.304 4.527 0.028 0.000 0.325 7 F C 0.407 176.298 175.800 0.152 0.000 1.066 7 F CA -0.525 57.478 58.000 0.005 0.000 0.946 7 F CB 2.522 41.524 39.000 0.004 0.000 1.199 7 F HN 0.411 nan 8.300 nan 0.000 0.473 8 E N 1.584 122.027 120.200 0.405 0.000 2.340 8 E HA 0.461 4.827 4.350 0.027 0.000 0.273 8 E C -1.304 175.428 176.600 0.220 0.000 0.891 8 E CA -0.974 55.606 56.400 0.299 0.000 0.757 8 E CB 2.722 32.617 29.700 0.325 0.000 1.231 8 E HN 0.409 nan 8.360 nan 0.000 0.439 9 L N 3.395 124.703 121.223 0.141 0.000 2.456 9 L HA 0.209 4.565 4.340 0.027 0.000 0.272 9 L C 0.691 177.606 176.870 0.074 0.000 1.189 9 L CA -0.114 54.780 54.840 0.091 0.000 0.846 9 L CB -0.128 41.977 42.059 0.076 0.000 1.111 9 L HN 0.480 nan 8.230 nan 0.000 0.475 10 I N -0.792 119.799 120.570 0.034 0.000 3.004 10 I HA 0.102 4.288 4.170 0.027 0.000 0.287 10 I C 1.497 177.609 176.117 -0.007 0.000 1.144 10 I CA -0.425 60.869 61.300 -0.010 0.000 1.353 10 I CB 0.797 38.735 38.000 -0.102 0.000 1.417 10 I HN 0.772 nan 8.210 nan 0.000 0.602 11 T N -1.839 112.692 114.554 -0.039 0.000 2.881 11 T HA -0.127 4.240 4.350 0.027 0.000 0.270 11 T C 1.100 175.750 174.700 -0.084 0.000 1.068 11 T CA 1.256 63.328 62.100 -0.047 0.000 1.131 11 T CB -0.566 68.271 68.868 -0.051 0.000 0.871 11 T HN 0.730 nan 8.240 nan 0.000 0.479 12 D N 0.293 120.612 120.400 -0.135 0.000 2.348 12 D HA 0.102 4.759 4.640 0.027 0.000 0.216 12 D C -0.442 175.528 176.300 -0.550 0.000 0.970 12 D CA 0.700 54.511 54.000 -0.316 0.000 0.889 12 D CB -0.040 40.530 40.800 -0.384 0.000 0.912 12 D HN 0.529 nan 8.370 nan 0.000 0.524 13 Y N -1.405 118.840 120.300 -0.090 0.000 2.512 13 Y HA 0.280 4.841 4.550 0.018 0.000 0.348 13 Y C 1.188 177.061 175.900 -0.045 0.000 0.990 13 Y CA -0.739 57.319 58.100 -0.069 0.000 1.033 13 Y CB 2.195 40.598 38.460 -0.094 0.000 1.259 13 Y HN -0.262 nan 8.280 nan 0.000 0.461 14 T N -3.730 110.899 114.554 0.125 0.000 3.058 14 T HA 0.090 4.457 4.350 0.027 0.000 0.278 14 T C -0.281 174.458 174.700 0.065 0.000 0.974 14 T CA -0.259 61.882 62.100 0.068 0.000 0.893 14 T CB 0.067 68.953 68.868 0.030 0.000 1.138 14 T HN 0.438 nan 8.240 nan 0.000 0.529 15 D N 2.444 122.894 120.400 0.084 0.000 2.344 15 D HA 0.139 4.795 4.640 0.027 0.000 0.253 15 D C 0.924 177.243 176.300 0.032 0.000 1.255 15 D CA -0.039 53.992 54.000 0.051 0.000 0.894 15 D CB 0.970 41.800 40.800 0.049 0.000 1.067 15 D HN 0.357 nan 8.370 nan 0.000 0.492 16 E N 2.486 122.703 120.200 0.028 0.000 2.409 16 E HA -0.166 4.200 4.350 0.027 0.000 0.198 16 E C 1.149 177.756 176.600 0.013 0.000 1.024 16 E CA 0.079 56.494 56.400 0.025 0.000 0.861 16 E CB 0.176 29.894 29.700 0.030 0.000 0.788 16 E HN 0.371 nan 8.360 nan 0.000 0.521 17 N N 0.897 119.601 118.700 0.006 0.000 2.364 17 N HA -0.122 4.634 4.740 0.027 0.000 0.183 17 N C 1.402 176.896 175.510 -0.025 0.000 1.022 17 N CA 0.722 53.769 53.050 -0.005 0.000 0.883 17 N CB 0.012 38.496 38.487 -0.005 0.000 0.965 17 N HN 0.202 nan 8.380 nan 0.000 0.438 18 L N -0.277 120.924 121.223 -0.037 0.000 2.478 18 L HA 0.073 4.429 4.340 0.027 0.000 0.223 18 L C 0.354 177.170 176.870 -0.090 0.000 1.140 18 L CA -0.019 54.774 54.840 -0.078 0.000 0.842 18 L CB -0.164 41.829 42.059 -0.110 0.000 0.953 18 L HN 0.070 nan 8.230 nan 0.000 0.452 19 L N 1.805 123.000 121.223 -0.045 0.000 2.477 19 L HA 0.119 4.476 4.340 0.027 0.000 0.272 19 L C -1.939 174.882 176.870 -0.081 0.000 1.157 19 L CA -1.661 53.154 54.840 -0.042 0.000 0.889 19 L CB -0.030 42.051 42.059 0.036 0.000 1.158 19 L HN -0.177 nan 8.230 nan 0.000 0.473 20 P HA 0.146 nan 4.420 nan 0.000 0.271 20 P C -1.167 176.193 177.300 0.100 0.000 1.218 20 P CA -0.319 62.668 63.100 -0.189 0.000 0.780 20 P CB 0.646 31.973 31.700 -0.622 0.000 0.901 21 K N 1.028 121.517 120.400 0.149 0.000 2.444 21 K HA 0.598 4.935 4.320 0.027 0.000 0.252 21 K C -0.672 175.972 176.600 0.073 0.000 0.993 21 K CA -1.192 55.226 56.287 0.219 0.000 0.847 21 K CB 1.935 34.496 32.500 0.102 0.000 1.340 21 K HN 0.166 nan 8.250 nan 0.000 0.446 22 R N 0.985 121.422 120.500 -0.106 0.000 2.441 22 R HA 0.046 4.402 4.340 0.027 0.000 0.284 22 R C 0.719 176.955 176.300 -0.107 0.000 1.070 22 R CA -0.321 55.632 56.100 -0.246 0.000 1.047 22 R CB 1.100 31.154 30.300 -0.411 0.000 1.016 22 R HN 0.886 nan 8.270 nan 0.000 0.477 23 E N 1.184 121.334 120.200 -0.083 0.000 2.106 23 E HA -0.107 4.259 4.350 0.027 0.000 0.192 23 E C 0.071 176.645 176.600 -0.045 0.000 0.984 23 E CA 1.199 57.571 56.400 -0.046 0.000 0.806 23 E CB 0.419 30.100 29.700 -0.031 0.000 0.750 23 E HN 0.691 nan 8.360 nan 0.000 0.458 24 T N -4.636 109.883 114.554 -0.058 0.000 2.887 24 T HA 0.616 4.982 4.350 0.027 0.000 0.292 24 T C 0.731 175.375 174.700 -0.094 0.000 1.087 24 T CA -0.372 61.697 62.100 -0.051 0.000 1.009 24 T CB 1.515 70.375 68.868 -0.014 0.000 1.203 24 T HN -0.048 nan 8.240 nan 0.000 0.518 25 A N -0.150 122.591 122.820 -0.131 0.000 2.070 25 A HA -0.010 4.326 4.320 0.027 0.000 0.220 25 A C 1.573 178.888 177.584 -0.447 0.000 1.159 25 A CA 0.988 52.856 52.037 -0.281 0.000 0.656 25 A CB -0.883 17.911 19.000 -0.343 0.000 0.800 25 A HN 0.915 nan 8.150 nan 0.000 0.453 26 H N -1.328 117.724 119.070 -0.029 0.000 2.784 26 H HA 0.444 5.016 4.556 0.027 0.000 0.273 26 H C 0.744 176.053 175.328 -0.032 0.000 1.112 26 H CA 0.158 56.192 56.048 -0.023 0.000 1.162 26 H CB -0.166 29.588 29.762 -0.013 0.000 1.586 26 H HN 0.481 nan 8.280 nan 0.000 0.548 27 A N 0.817 123.642 122.820 0.008 0.000 2.445 27 A HA 0.413 4.749 4.320 0.027 0.000 0.242 27 A C 1.496 179.059 177.584 -0.036 0.000 1.075 27 A CA 0.514 52.538 52.037 -0.021 0.000 0.777 27 A CB 0.377 19.337 19.000 -0.066 0.000 1.013 27 A HN 0.405 nan 8.150 nan 0.000 0.493 28 A N 2.230 125.053 122.820 0.005 0.000 1.975 28 A HA 0.410 4.746 4.320 0.027 0.000 0.215 28 A C 1.290 178.915 177.584 0.068 0.000 1.170 28 A CA 1.234 53.306 52.037 0.057 0.000 0.656 28 A CB -0.495 18.557 19.000 0.087 0.000 0.821 28 A HN 1.439 nan 8.150 nan 0.000 0.449 29 G N -1.668 107.144 108.800 0.019 0.000 2.388 29 G HA2 0.514 4.490 3.960 0.027 0.000 0.330 29 G HA3 0.514 4.490 3.960 0.027 0.000 0.330 29 G C -1.127 173.738 174.900 -0.058 0.000 1.142 29 G CA -0.466 44.691 45.100 0.094 0.000 0.908 29 G HN 0.150 nan 8.290 nan 0.000 0.473 30 Y N 0.775 121.178 120.300 0.171 0.000 2.320 30 Y HA 0.223 4.788 4.550 0.026 0.000 0.334 30 Y C 0.209 176.115 175.900 0.009 0.000 1.055 30 Y CA -0.587 57.584 58.100 0.118 0.000 1.143 30 Y CB 1.589 40.203 38.460 0.258 0.000 1.193 30 Y HN 0.340 nan 8.280 nan 0.000 0.477 31 D N 4.489 124.932 120.400 0.072 0.000 2.339 31 D HA 0.200 4.856 4.640 0.027 0.000 0.241 31 D C -0.565 175.696 176.300 -0.065 0.000 1.183 31 D CA -0.145 53.859 54.000 0.008 0.000 0.859 31 D CB 1.097 41.895 40.800 -0.004 0.000 1.067 31 D HN 0.307 nan 8.370 nan 0.000 0.484 32 L N 2.580 123.748 121.223 -0.091 0.000 2.395 32 L HA 0.266 4.622 4.340 0.027 0.000 0.269 32 L C 0.986 177.796 176.870 -0.100 0.000 1.133 32 L CA 0.151 54.900 54.840 -0.153 0.000 0.812 32 L CB 0.626 42.598 42.059 -0.146 0.000 1.125 32 L HN 0.069 nan 8.230 nan 0.000 0.452 33 K N 0.614 120.944 120.400 -0.116 0.000 2.350 33 K HA 0.622 4.959 4.320 0.027 0.000 0.241 33 K C -1.288 175.249 176.600 -0.105 0.000 0.994 33 K CA -1.064 55.168 56.287 -0.091 0.000 0.839 33 K CB 2.076 34.525 32.500 -0.085 0.000 1.244 33 K HN 0.146 nan 8.250 nan 0.000 0.443 34 V N 2.301 122.166 119.914 -0.081 0.000 2.508 34 V HA 0.027 4.164 4.120 0.027 0.000 0.281 34 V C 0.975 176.995 176.094 -0.123 0.000 1.041 34 V CA 0.327 62.577 62.300 -0.083 0.000 1.016 34 V CB 0.817 32.617 31.823 -0.039 0.000 0.984 34 V HN 1.020 nan 8.190 nan 0.000 0.478 35 A N 4.571 127.271 122.820 -0.200 0.000 1.970 35 A HA 0.105 4.441 4.320 0.027 0.000 0.216 35 A C 0.793 178.280 177.584 -0.163 0.000 1.170 35 A CA 0.932 52.745 52.037 -0.374 0.000 0.645 35 A CB -0.011 18.459 19.000 -0.884 0.000 0.816 35 A HN 0.942 nan 8.150 nan 0.000 0.447 36 E N -1.355 118.829 120.200 -0.027 0.000 2.392 36 E HA 0.451 4.817 4.350 0.027 0.000 0.279 36 E C -0.587 176.045 176.600 0.054 0.000 0.964 36 E CA -1.129 55.318 56.400 0.078 0.000 0.777 36 E CB 0.764 30.579 29.700 0.191 0.000 1.249 36 E HN 0.177 nan 8.360 nan 0.000 0.449 37 R N 1.153 121.685 120.500 0.053 0.000 2.494 37 R HA 0.064 4.420 4.340 0.027 0.000 0.291 37 R C -1.011 175.318 176.300 0.050 0.000 0.953 37 R CA 0.995 57.119 56.100 0.041 0.000 1.098 37 R CB 0.210 30.533 30.300 0.038 0.000 0.911 37 R HN 0.608 nan 8.270 nan 0.000 0.407 38 T N 4.773 119.352 114.554 0.041 0.000 2.879 38 T HA 0.214 4.580 4.350 0.027 0.000 0.290 38 T C -1.072 173.650 174.700 0.036 0.000 0.993 38 T CA -0.712 61.417 62.100 0.048 0.000 0.975 38 T CB 1.578 70.478 68.868 0.054 0.000 0.981 38 T HN 0.570 nan 8.240 nan 0.000 0.439 39 E N 2.373 122.594 120.200 0.035 0.000 2.231 39 E HA 0.540 4.906 4.350 0.027 0.000 0.277 39 E C -0.576 176.040 176.600 0.026 0.000 0.999 39 E CA -0.638 55.778 56.400 0.027 0.000 0.827 39 E CB 1.467 31.182 29.700 0.024 0.000 1.101 39 E HN 0.497 nan 8.360 nan 0.000 0.393 40 I N 2.194 122.776 120.570 0.020 0.000 2.439 40 I HA 0.179 4.365 4.170 0.027 0.000 0.283 40 I C -0.123 176.002 176.117 0.013 0.000 1.023 40 I CA -0.597 60.713 61.300 0.017 0.000 1.100 40 I CB 1.787 39.797 38.000 0.017 0.000 1.238 40 I HN 0.352 nan 8.210 nan 0.000 0.445 41 S N 3.713 119.420 115.700 0.011 0.000 2.576 41 S HA 0.317 4.803 4.470 0.027 0.000 0.272 41 S C 0.674 175.278 174.600 0.007 0.000 1.352 41 S CA -0.652 57.553 58.200 0.009 0.000 1.021 41 S CB 0.922 64.126 63.200 0.007 0.000 0.887 41 S HN 0.736 nan 8.310 nan 0.000 0.542 42 A N 1.176 124.000 122.820 0.006 0.000 2.573 42 A HA 0.428 4.764 4.320 0.027 0.000 0.250 42 A C 1.583 179.169 177.584 0.003 0.000 1.049 42 A CA 0.345 52.385 52.037 0.004 0.000 0.767 42 A CB -1.391 17.611 19.000 0.004 0.000 0.965 42 A HN 1.870 nan 8.150 nan 0.000 0.514 43 G N 1.015 109.817 108.800 0.003 0.000 2.184 43 G HA2 0.100 4.076 3.960 0.027 0.000 0.264 43 G HA3 0.100 4.076 3.960 0.027 0.000 0.264 43 G C 0.596 175.496 174.900 0.001 0.000 0.975 43 G CA 0.725 45.826 45.100 0.002 0.000 0.642 43 G HN 2.217 nan 8.290 nan 0.000 0.536 44 A N -0.424 122.398 122.820 0.002 0.000 2.286 44 A HA 0.800 5.136 4.320 0.027 0.000 0.286 44 A C 0.244 177.829 177.584 0.002 0.000 1.097 44 A CA -0.332 51.706 52.037 0.002 0.000 0.821 44 A CB 0.631 19.633 19.000 0.003 0.000 1.076 44 A HN 0.726 nan 8.150 nan 0.000 0.490 45 I N 1.311 121.880 120.570 -0.002 0.000 2.354 45 I HA 0.445 4.631 4.170 0.027 0.000 0.292 45 I C -0.846 175.269 176.117 -0.002 0.000 0.989 45 I CA -0.533 60.765 61.300 -0.003 0.000 1.188 45 I CB 1.716 39.711 38.000 -0.009 0.000 1.342 45 I HN 0.256 nan 8.210 nan 0.000 0.457 46 V N 7.050 126.968 119.914 0.006 0.000 2.709 46 V HA 0.354 4.490 4.120 0.027 0.000 0.308 46 V C -0.129 175.981 176.094 0.026 0.000 1.062 46 V CA -0.680 61.628 62.300 0.013 0.000 0.901 46 V CB 2.357 34.196 31.823 0.027 0.000 1.003 46 V HN 0.478 nan 8.190 nan 0.000 0.425 47 L N 4.839 126.071 121.223 0.016 0.000 2.385 47 L HA 0.344 4.700 4.340 0.027 0.000 0.281 47 L C -0.321 176.689 176.870 0.234 0.000 1.106 47 L CA -0.182 54.695 54.840 0.062 0.000 0.856 47 L CB 1.014 42.975 42.059 -0.164 0.000 1.186 47 L HN 0.388 nan 8.230 nan 0.000 0.453 48 V N 6.377 126.424 119.914 0.221 0.000 2.383 48 V HA 0.283 4.419 4.120 0.027 0.000 0.275 48 V C -1.795 174.357 176.094 0.097 0.000 1.036 48 V CA -1.633 60.761 62.300 0.158 0.000 0.889 48 V CB 1.164 33.026 31.823 0.064 0.000 0.985 48 V HN 0.582 nan 8.190 nan 0.000 0.459 49 P HA 0.191 nan 4.420 nan 0.000 0.275 49 P C 0.163 177.307 177.300 -0.261 0.000 1.228 49 P CA 0.019 62.865 63.100 -0.424 0.000 0.786 49 P CB 1.472 33.115 31.700 -0.095 0.000 0.927 50 T N 0.423 114.826 114.554 -0.251 0.000 2.959 50 T HA 0.277 4.644 4.350 0.027 0.000 0.254 50 T C 1.299 175.879 174.700 -0.199 0.000 1.003 50 T CA 0.714 62.709 62.100 -0.176 0.000 0.950 50 T CB -0.449 68.332 68.868 -0.144 0.000 1.090 50 T HN 0.681 nan 8.240 nan 0.000 0.503 51 G N 1.554 110.253 108.800 -0.169 0.000 2.184 51 G HA2 -0.245 3.731 3.960 0.027 0.000 0.264 51 G HA3 -0.245 3.731 3.960 0.027 0.000 0.264 51 G C 0.303 175.081 174.900 -0.204 0.000 0.975 51 G CA 0.648 45.439 45.100 -0.514 0.000 0.642 51 G HN 1.107 nan 8.290 nan 0.000 0.536 52 V N -2.777 117.124 119.914 -0.021 0.000 3.074 52 V HA 0.969 5.105 4.120 0.027 0.000 0.314 52 V C -0.185 176.050 176.094 0.234 0.000 1.117 52 V CA -0.605 61.757 62.300 0.102 0.000 1.014 52 V CB 2.019 33.905 31.823 0.105 0.000 1.057 52 V HN 0.793 nan 8.190 nan 0.000 0.438 53 K N 2.004 122.583 120.400 0.297 0.000 2.350 53 K HA 0.968 5.304 4.320 0.027 0.000 0.241 53 K C -0.817 176.034 176.600 0.418 0.000 0.994 53 K CA -0.649 55.855 56.287 0.362 0.000 0.839 53 K CB 2.520 35.209 32.500 0.315 0.000 1.244 53 K HN 1.332 nan 8.250 nan 0.000 0.443 54 A N 1.451 124.469 122.820 0.330 0.000 2.374 54 A HA 0.573 4.909 4.320 0.027 0.000 0.305 54 A C -1.415 176.085 177.584 -0.140 0.000 1.053 54 A CA -0.851 51.172 52.037 -0.024 0.000 0.726 54 A CB 0.502 19.390 19.000 -0.187 0.000 1.229 54 A HN 0.765 nan 8.150 nan 0.000 0.431 58 V N -0.899 119.010 119.914 -0.010 0.000 2.763 58 V HA 0.521 4.657 4.120 0.027 0.000 0.306 58 V C 1.110 177.129 176.094 -0.125 0.000 1.059 58 V CA 1.132 63.420 62.300 -0.019 0.000 1.138 58 V CB 0.084 31.894 31.823 -0.021 0.000 0.940 58 V HN 1.195 nan 8.190 nan 0.000 0.489 59 G N 2.194 110.834 108.800 -0.267 0.000 2.143 59 G HA2 -0.203 3.773 3.960 0.027 0.000 0.249 59 G HA3 -0.203 3.773 3.960 0.027 0.000 0.249 59 G C -0.096 174.457 174.900 -0.577 0.000 0.981 59 G CA 0.434 45.066 45.100 -0.780 0.000 0.665 59 G HN 0.977 nan 8.290 nan 0.000 0.528 60 E N -0.980 119.186 120.200 -0.057 0.000 2.227 60 E HA 0.704 5.071 4.350 0.027 0.000 0.268 60 E C -0.750 176.032 176.600 0.304 0.000 0.907 60 E CA -0.826 55.654 56.400 0.133 0.000 0.786 60 E CB 3.118 32.859 29.700 0.069 0.000 1.191 60 E HN 0.372 nan 8.360 nan 0.000 0.411 61 V N 2.712 122.712 119.914 0.144 0.000 2.962 61 V HA 0.499 4.635 4.120 0.027 0.000 0.313 61 V C -1.784 174.092 176.094 -0.363 0.000 1.099 61 V CA -0.886 61.325 62.300 -0.148 0.000 0.971 61 V CB 2.046 33.642 31.823 -0.377 0.000 1.028 61 V HN 0.508 nan 8.190 nan 0.000 0.430 62 L N 5.900 126.835 121.223 -0.480 0.000 2.305 62 L HA 0.658 5.014 4.340 0.027 0.000 0.284 62 L C -1.519 175.027 176.870 -0.541 0.000 1.013 62 L CA 0.004 54.462 54.840 -0.636 0.000 0.819 62 L CB 1.260 42.888 42.059 -0.719 0.000 1.227 62 L HN 0.640 nan 8.230 nan 0.000 0.417 63 Y N 5.114 125.215 120.300 -0.331 0.000 2.361 63 Y HA 0.562 5.128 4.550 0.026 0.000 0.332 63 Y C -0.272 175.279 175.900 -0.581 0.000 1.101 63 Y CA -0.864 56.944 58.100 -0.487 0.000 1.137 63 Y CB 1.451 39.526 38.460 -0.642 0.000 1.207 63 Y HN 0.416 nan 8.280 nan 0.000 0.463 64 L N 4.595 125.584 121.223 -0.390 0.000 2.296 64 L HA 0.500 4.856 4.340 0.027 0.000 0.286 64 L C -1.127 175.474 176.870 -0.449 0.000 1.023 64 L CA -0.467 54.190 54.840 -0.304 0.000 0.812 64 L CB 0.604 42.580 42.059 -0.139 0.000 1.223 64 L HN 0.432 nan 8.230 nan 0.000 0.421 65 F N 0.225 120.199 119.950 0.039 0.000 2.538 65 F HA 0.359 4.902 4.527 0.027 0.000 0.325 65 F C 0.638 176.443 175.800 0.008 0.000 1.066 65 F CA -0.917 57.092 58.000 0.014 0.000 0.946 65 F CB 1.041 40.048 39.000 0.012 0.000 1.199 65 F HN 0.375 nan 8.300 nan 0.000 0.473 66 D N 1.295 121.820 120.400 0.207 0.000 2.419 66 D HA 0.062 4.718 4.640 0.027 0.000 0.236 66 D C 0.074 176.434 176.300 0.099 0.000 1.165 66 D CA 0.162 54.229 54.000 0.111 0.000 0.882 66 D CB 0.656 41.503 40.800 0.079 0.000 1.201 66 D HN 0.379 nan 8.370 nan 0.000 0.443 67 R N 1.077 121.614 120.500 0.061 0.000 2.390 67 R HA 0.058 4.414 4.340 0.027 0.000 0.291 67 R C 1.411 177.726 176.300 0.025 0.000 1.070 67 R CA -0.291 55.833 56.100 0.041 0.000 1.014 67 R CB 0.891 31.208 30.300 0.027 0.000 1.007 67 R HN 0.382 nan 8.270 nan 0.000 0.466 68 S N 1.499 117.207 115.700 0.013 0.000 2.392 68 S HA -0.191 4.295 4.470 0.027 0.000 0.232 68 S C 1.752 176.354 174.600 0.003 0.000 1.041 68 S CA 2.187 60.388 58.200 0.002 0.000 1.026 68 S CB -0.056 63.140 63.200 -0.008 0.000 0.845 68 S HN 0.772 nan 8.310 nan 0.000 0.465 69 S N 0.782 116.484 115.700 0.005 0.000 2.522 69 S HA 0.084 4.570 4.470 0.027 0.000 0.227 69 S C 1.611 176.214 174.600 0.006 0.000 0.986 69 S CA 0.438 58.641 58.200 0.003 0.000 0.929 69 S CB -0.530 62.671 63.200 0.002 0.000 0.769 69 S HN 0.501 nan 8.310 nan 0.000 0.529 70 N N 3.407 122.112 118.700 0.010 0.000 2.043 70 N HA -0.003 4.753 4.740 0.027 0.000 0.193 70 N C -1.034 174.481 175.510 0.008 0.000 1.037 70 N CA 1.648 54.704 53.050 0.011 0.000 0.851 70 N CB -1.632 36.864 38.487 0.016 0.000 1.027 70 N HN 0.373 nan 8.380 nan 0.000 0.422 71 P HA -0.066 nan 4.420 nan 0.000 0.215 71 P C 1.276 178.578 177.300 0.004 0.000 1.157 71 P CA 1.617 64.720 63.100 0.006 0.000 0.859 71 P CB -0.053 31.650 31.700 0.005 0.000 0.786 72 R N -0.598 119.903 120.500 0.002 0.000 2.200 72 R HA 0.110 4.467 4.340 0.027 0.000 0.208 72 R C 1.665 177.965 176.300 0.001 0.000 1.033 72 R CA 0.969 57.070 56.100 0.001 0.000 1.000 72 R CB -0.450 29.850 30.300 -0.001 0.000 0.906 72 R HN 0.049 nan 8.270 nan 0.000 0.462 73 K N 0.917 121.318 120.400 0.002 0.000 2.214 73 K HA 0.114 4.450 4.320 0.027 0.000 0.201 73 K C 1.404 178.005 176.600 0.003 0.000 1.049 73 K CA 0.790 57.078 56.287 0.002 0.000 0.978 73 K CB 0.372 32.873 32.500 0.002 0.000 0.842 73 K HN 0.187 nan 8.250 nan 0.000 0.474 74 K N -0.398 120.005 120.400 0.004 0.000 2.360 74 K HA 0.115 4.452 4.320 0.027 0.000 0.196 74 K C 0.611 177.214 176.600 0.005 0.000 1.049 74 K CA 0.544 56.834 56.287 0.005 0.000 1.049 74 K CB 0.978 33.481 32.500 0.006 0.000 0.881 74 K HN 0.275 nan 8.250 nan 0.000 0.542 75 G N 2.056 110.859 108.800 0.005 0.000 2.143 75 G HA2 -0.249 3.727 3.960 0.027 0.000 0.248 75 G HA3 -0.249 3.727 3.960 0.027 0.000 0.248 75 G C -0.122 174.781 174.900 0.006 0.000 0.991 75 G CA 0.071 45.174 45.100 0.005 0.000 0.689 75 G HN 0.121 nan 8.290 nan 0.000 0.522 76 L N -0.126 121.102 121.223 0.008 0.000 2.334 76 L HA 0.851 5.207 4.340 0.027 0.000 0.273 76 L C 0.521 177.397 176.870 0.011 0.000 1.013 76 L CA -1.423 53.423 54.840 0.009 0.000 0.816 76 L CB 2.079 44.144 42.059 0.011 0.000 1.278 76 L HN 0.279 nan 8.230 nan 0.000 0.431 77 V N 0.369 120.290 119.914 0.011 0.000 2.962 77 V HA 0.503 4.639 4.120 0.027 0.000 0.313 77 V C -0.688 175.415 176.094 0.014 0.000 1.099 77 V CA -1.055 61.253 62.300 0.014 0.000 0.971 77 V CB 2.160 33.990 31.823 0.011 0.000 1.028 77 V HN 0.575 nan 8.190 nan 0.000 0.430 78 L N 3.343 124.578 121.223 0.019 0.000 2.407 78 L HA 0.392 4.749 4.340 0.027 0.000 0.282 78 L C 0.871 177.746 176.870 0.009 0.000 1.110 78 L CA 0.315 55.165 54.840 0.016 0.000 0.863 78 L CB 0.433 42.506 42.059 0.024 0.000 1.207 78 L HN 0.813 nan 8.230 nan 0.000 0.454 79 I N 3.875 124.447 120.570 0.002 0.000 2.546 79 I HA -0.127 4.059 4.170 0.027 0.000 0.255 79 I C 1.666 177.778 176.117 -0.008 0.000 1.163 79 I CA 1.371 62.670 61.300 -0.002 0.000 1.457 79 I CB -0.366 37.632 38.000 -0.004 0.000 1.092 79 I HN 0.930 nan 8.210 nan 0.000 0.434 80 N N -1.795 116.898 118.700 -0.013 0.000 2.322 80 N HA 0.057 4.813 4.740 0.027 0.000 0.194 80 N C 0.915 176.413 175.510 -0.019 0.000 1.126 80 N CA 0.657 53.695 53.050 -0.020 0.000 0.845 80 N CB 0.375 38.843 38.487 -0.031 0.000 0.976 80 N HN 0.072 nan 8.380 nan 0.000 0.475 81 S N -1.629 114.068 115.700 -0.005 0.000 1.539 81 S HA -0.181 4.305 4.470 0.027 0.000 0.239 81 S C -0.051 174.562 174.600 0.021 0.000 0.755 81 S CA 1.413 59.620 58.200 0.013 0.000 1.322 81 S CB -0.873 62.332 63.200 0.008 0.000 1.628 81 S HN 0.284 nan 8.310 nan 0.000 0.515 82 V N 1.335 121.229 119.914 -0.032 0.000 2.668 82 V HA 0.683 4.819 4.120 0.027 0.000 0.304 82 V C 0.277 176.298 176.094 -0.123 0.000 1.071 82 V CA -0.212 62.018 62.300 -0.117 0.000 0.894 82 V CB 1.580 33.303 31.823 -0.166 0.000 1.008 82 V HN 0.642 nan 8.190 nan 0.000 0.425 83 G N 2.817 111.525 108.800 -0.153 0.000 2.339 83 G HA2 0.519 4.495 3.960 0.027 0.000 0.287 83 G HA3 0.519 4.495 3.960 0.027 0.000 0.287 83 G C -0.655 174.190 174.900 -0.092 0.000 1.163 83 G CA -0.275 44.757 45.100 -0.114 0.000 0.872 83 G HN 0.586 nan 8.290 nan 0.000 0.464 84 V N 4.907 124.774 119.914 -0.079 0.000 2.293 84 V HA 0.217 4.353 4.120 0.027 0.000 0.275 84 V C -0.330 175.664 176.094 -0.168 0.000 1.021 84 V CA -0.815 61.451 62.300 -0.056 0.000 0.815 84 V CB 0.982 32.798 31.823 -0.012 0.000 1.025 84 V HN 0.531 nan 8.190 nan 0.000 0.448 85 I N 4.146 124.593 120.570 -0.204 0.000 2.306 85 I HA 0.379 4.566 4.170 0.027 0.000 0.288 85 I C 0.351 176.376 176.117 -0.153 0.000 1.036 85 I CA -0.381 60.801 61.300 -0.197 0.000 1.221 85 I CB 0.959 38.875 38.000 -0.139 0.000 1.385 85 I HN 0.490 nan 8.210 nan 0.000 0.472 86 D N 4.449 124.787 120.400 -0.104 0.000 2.344 86 D HA 0.149 4.805 4.640 0.027 0.000 0.244 86 D C 1.338 177.683 176.300 0.075 0.000 1.134 86 D CA -0.113 53.861 54.000 -0.043 0.000 0.930 86 D CB 1.688 42.471 40.800 -0.028 0.000 1.175 86 D HN 0.666 nan 8.370 nan 0.000 0.437 87 G N 0.691 109.545 108.800 0.090 0.000 2.443 87 G HA2 -0.220 3.756 3.960 0.027 0.000 0.219 87 G HA3 -0.220 3.756 3.960 0.027 0.000 0.219 87 G C 0.781 175.788 174.900 0.179 0.000 1.131 87 G CA 0.462 45.638 45.100 0.125 0.000 0.775 87 G HN 0.493 nan 8.290 nan 0.000 0.547 88 D N -1.172 119.332 120.400 0.174 0.000 2.328 88 D HA 0.005 4.662 4.640 0.027 0.000 0.221 88 D C 1.516 177.953 176.300 0.229 0.000 1.072 88 D CA -0.477 53.634 54.000 0.185 0.000 0.850 88 D CB -0.362 40.518 40.800 0.133 0.000 0.922 88 D HN 0.310 nan 8.370 nan 0.000 0.516 89 Y N 0.932 121.301 120.300 0.115 0.000 2.263 89 Y HA -0.009 4.555 4.550 0.024 0.000 0.292 89 Y C 0.176 176.175 175.900 0.165 0.000 1.130 89 Y CA -0.056 58.113 58.100 0.114 0.000 1.179 89 Y CB -0.574 37.941 38.460 0.093 0.000 0.998 89 Y HN 0.003 nan 8.280 nan 0.000 0.532 90 Y N 3.344 123.692 120.300 0.079 0.000 2.881 90 Y HA -0.068 4.498 4.550 0.026 0.000 0.335 90 Y C 0.815 176.700 175.900 -0.025 0.000 1.263 90 Y CA 0.460 58.576 58.100 0.027 0.000 1.572 90 Y CB -0.354 38.170 38.460 0.108 0.000 1.237 90 Y HN 0.393 nan 8.280 nan 0.000 0.568 91 N N 1.837 120.256 118.700 -0.469 0.000 2.741 91 N HA -0.327 4.430 4.740 0.027 0.000 0.251 91 N C -0.646 174.731 175.510 -0.221 0.000 1.112 91 N CA 1.180 53.967 53.050 -0.439 0.000 0.750 91 N CB -1.625 36.498 38.487 -0.606 0.000 1.119 91 N HN 0.888 nan 8.380 nan 0.000 0.561 92 N N -0.059 118.525 118.700 -0.193 0.000 2.416 92 N HA 0.075 4.831 4.740 0.027 0.000 0.246 92 N C -1.909 173.542 175.510 -0.099 0.000 1.260 92 N CA -0.728 52.251 53.050 -0.118 0.000 0.897 92 N CB 1.061 39.483 38.487 -0.107 0.000 1.110 92 N HN -0.082 nan 8.380 nan 0.000 0.439 93 P HA 0.025 nan 4.420 nan 0.000 0.233 93 P C 0.351 177.634 177.300 -0.028 0.000 1.167 93 P CA 0.694 63.769 63.100 -0.041 0.000 0.770 93 P CB 0.198 31.884 31.700 -0.023 0.000 0.837 94 N N 0.479 119.166 118.700 -0.022 0.000 2.278 94 N HA -0.039 4.717 4.740 0.027 0.000 0.181 94 N C 0.943 176.463 175.510 0.017 0.000 1.023 94 N CA 1.194 54.246 53.050 0.004 0.000 0.862 94 N CB -0.400 38.101 38.487 0.023 0.000 1.003 94 N HN 0.284 nan 8.380 nan 0.000 0.431 95 N N -0.760 117.939 118.700 -0.001 0.000 2.217 95 N HA 0.050 4.807 4.740 0.027 0.000 0.239 95 N C -0.242 175.271 175.510 0.005 0.000 1.330 95 N CA 0.054 53.140 53.050 0.060 0.000 0.838 95 N CB 0.100 38.695 38.487 0.181 0.000 1.287 95 N HN 0.112 nan 8.380 nan 0.000 0.498 96 E N -0.479 119.663 120.200 -0.098 0.000 3.801 96 E HA -0.204 4.162 4.350 0.027 0.000 0.319 96 E C 0.551 177.023 176.600 -0.214 0.000 0.784 96 E CA 0.948 57.260 56.400 -0.146 0.000 1.183 96 E CB -1.476 28.171 29.700 -0.089 0.000 1.601 96 E HN 0.788 nan 8.360 nan 0.000 0.441 97 G N 0.305 108.878 108.800 -0.377 0.000 2.132 97 G HA2 -0.369 3.607 3.960 0.027 0.000 0.234 97 G HA3 -0.369 3.607 3.960 0.027 0.000 0.234 97 G C -0.122 174.716 174.900 -0.103 0.000 0.989 97 G CA 0.473 45.175 45.100 -0.662 0.000 0.676 97 G HN 0.701 nan 8.290 nan 0.000 0.522 98 H N 0.048 119.086 119.070 -0.053 0.000 3.157 98 H HA 0.281 4.851 4.556 0.024 0.000 0.299 98 H C 0.677 176.146 175.328 0.236 0.000 0.961 98 H CA -0.266 55.827 56.048 0.075 0.000 1.428 98 H CB 0.191 29.997 29.762 0.074 0.000 1.459 98 H HN 0.303 nan 8.280 nan 0.000 0.566 99 I N 6.745 127.482 120.570 0.277 0.000 2.416 99 I HA 0.025 4.211 4.170 0.027 0.000 0.288 99 I C -0.468 175.511 176.117 -0.230 0.000 1.051 99 I CA 0.096 61.494 61.300 0.162 0.000 1.375 99 I CB 0.315 38.419 38.000 0.175 0.000 1.407 99 I HN 0.406 nan 8.210 nan 0.000 0.516 100 F N 4.412 124.304 119.950 -0.096 0.000 2.492 100 F HA 0.659 5.196 4.527 0.015 0.000 0.327 100 F C 0.392 176.146 175.800 -0.078 0.000 1.079 100 F CA -0.710 57.206 58.000 -0.141 0.000 0.967 100 F CB 1.689 40.600 39.000 -0.148 0.000 1.169 100 F HN 0.367 nan 8.300 nan 0.000 0.472 101 A N 2.993 125.881 122.820 0.113 0.000 2.258 101 A HA 0.471 4.807 4.320 0.027 0.000 0.316 101 A C -0.325 177.299 177.584 0.067 0.000 1.279 101 A CA -0.528 51.544 52.037 0.058 0.000 0.876 101 A CB 0.708 19.721 19.000 0.022 0.000 1.170 101 A HN 0.814 nan 8.150 nan 0.000 0.520 108 D N -0.424 119.978 120.400 0.003 0.000 2.342 108 D HA 0.205 4.861 4.640 0.027 0.000 0.221 108 D C 0.152 176.454 176.300 0.003 0.000 1.101 108 D CA 0.009 54.010 54.000 0.003 0.000 0.837 108 D CB 0.211 41.013 40.800 0.002 0.000 0.938 108 D HN 0.537 nan 8.370 nan 0.000 0.508 109 Q N -0.081 119.721 119.800 0.004 0.000 2.394 109 Q HA 0.326 4.682 4.340 0.027 0.000 0.273 109 Q C -0.445 175.558 176.000 0.006 0.000 1.089 109 Q CA -0.583 55.223 55.803 0.005 0.000 0.812 109 Q CB 1.915 30.656 28.738 0.005 0.000 1.353 109 Q HN -0.037 nan 8.270 nan 0.000 0.438 110 T N 1.135 115.693 114.554 0.007 0.000 2.934 110 T HA 0.156 4.522 4.350 0.027 0.000 0.306 110 T C 0.099 174.805 174.700 0.009 0.000 1.042 110 T CA 0.083 62.188 62.100 0.008 0.000 1.145 110 T CB 0.191 69.064 68.868 0.009 0.000 0.982 110 T HN 0.211 nan 8.240 nan 0.000 0.544 111 V N 4.538 124.458 119.914 0.010 0.000 2.513 111 V HA 0.427 4.563 4.120 0.027 0.000 0.299 111 V C 0.017 176.118 176.094 0.013 0.000 1.035 111 V CA -0.723 61.584 62.300 0.010 0.000 0.889 111 V CB 1.966 33.794 31.823 0.010 0.000 0.988 111 V HN 0.657 nan 8.190 nan 0.000 0.440 112 V N 6.190 126.111 119.914 0.012 0.000 2.417 112 V HA 0.458 4.594 4.120 0.027 0.000 0.291 112 V C -0.221 175.881 176.094 0.013 0.000 1.024 112 V CA -0.517 61.792 62.300 0.015 0.000 0.861 112 V CB 1.682 33.513 31.823 0.014 0.000 0.985 112 V HN 0.622 nan 8.190 nan 0.000 0.436 113 L N 5.004 126.236 121.223 0.015 0.000 2.257 113 L HA 0.487 4.843 4.340 0.027 0.000 0.290 113 L C 0.318 177.194 176.870 0.011 0.000 1.044 113 L CA -0.470 54.377 54.840 0.011 0.000 0.810 113 L CB 1.094 43.160 42.059 0.011 0.000 1.193 113 L HN 0.573 nan 8.230 nan 0.000 0.425 114 E N 2.305 122.509 120.200 0.007 0.000 2.349 114 E HA 0.302 4.669 4.350 0.027 0.000 0.265 114 E C 0.012 176.613 176.600 0.002 0.000 1.064 114 E CA -0.429 55.976 56.400 0.008 0.000 0.886 114 E CB 1.334 31.038 29.700 0.007 0.000 1.036 114 E HN 0.600 nan 8.360 nan 0.000 0.413 115 A N 0.916 123.740 122.820 0.006 0.000 2.567 115 A HA 0.350 4.687 4.320 0.027 0.000 0.240 115 A C 1.301 178.877 177.584 -0.013 0.000 1.053 115 A CA 0.969 53.003 52.037 -0.004 0.000 0.755 115 A CB -0.518 18.490 19.000 0.013 0.000 0.978 115 A HN 0.800 nan 8.150 nan 0.000 0.507 116 G N 1.502 110.283 108.800 -0.031 0.000 2.217 116 G HA2 -0.209 3.767 3.960 0.027 0.000 0.246 116 G HA3 -0.209 3.767 3.960 0.027 0.000 0.246 116 G C 0.109 174.993 174.900 -0.027 0.000 0.990 116 G CA 0.386 45.468 45.100 -0.030 0.000 0.627 116 G HN 0.885 nan 8.290 nan 0.000 0.522 117 E N 1.210 121.397 120.200 -0.022 0.000 2.384 117 E HA 0.328 4.694 4.350 0.027 0.000 0.266 117 E C 0.714 177.300 176.600 -0.024 0.000 1.012 117 E CA -0.331 56.059 56.400 -0.017 0.000 0.901 117 E CB 0.480 30.174 29.700 -0.010 0.000 0.967 117 E HN 0.367 nan 8.360 nan 0.000 0.435 118 R N 1.702 122.190 120.500 -0.020 0.000 2.491 118 R HA 0.060 4.416 4.340 0.027 0.000 0.283 118 R C 0.494 176.786 176.300 -0.014 0.000 1.072 118 R CA -0.136 55.951 56.100 -0.021 0.000 1.048 118 R CB 0.960 31.251 30.300 -0.014 0.000 0.983 118 R HN 0.363 nan 8.270 nan 0.000 0.450 119 V N 3.212 123.117 119.914 -0.016 0.000 3.251 119 V HA 0.117 4.253 4.120 0.027 0.000 0.239 119 V C -0.167 175.932 176.094 0.008 0.000 1.332 119 V CA 0.616 62.912 62.300 -0.005 0.000 1.224 119 V CB 1.387 33.203 31.823 -0.013 0.000 1.004 119 V HN 0.533 nan 8.190 nan 0.000 0.464 120 V N 0.076 119.994 119.914 0.006 0.000 3.181 120 V HA 0.677 4.813 4.120 0.027 0.000 0.308 120 V C -1.373 174.749 176.094 0.047 0.000 1.214 120 V CA -0.669 61.650 62.300 0.032 0.000 1.053 120 V CB 1.669 33.504 31.823 0.020 0.000 1.069 120 V HN 0.582 nan 8.190 nan 0.000 0.441 121 Q N 1.087 120.948 119.800 0.102 0.000 2.337 121 Q HA 0.794 5.151 4.340 0.027 0.000 0.266 121 Q C -0.308 175.797 176.000 0.176 0.000 1.023 121 Q CA -0.527 55.359 55.803 0.139 0.000 0.829 121 Q CB 2.242 31.077 28.738 0.162 0.000 1.306 121 Q HN 1.252 nan 8.270 nan 0.000 0.449 122 G N 1.318 110.237 108.800 0.199 0.000 2.372 122 G HA2 0.540 4.517 3.960 0.027 0.000 0.323 122 G HA3 0.540 4.517 3.960 0.027 0.000 0.323 122 G C -1.021 174.040 174.900 0.267 0.000 1.152 122 G CA -0.576 44.623 45.100 0.165 0.000 0.906 122 G HN 0.437 nan 8.290 nan 0.000 0.460 123 V N 2.541 122.553 119.914 0.163 0.000 2.531 123 V HA 0.495 4.631 4.120 0.027 0.000 0.301 123 V C -0.524 175.608 176.094 0.064 0.000 1.034 123 V CA -0.678 61.790 62.300 0.280 0.000 0.865 123 V CB 1.095 33.186 31.823 0.448 0.000 0.995 123 V HN 0.640 nan 8.190 nan 0.000 0.424 127 F N -0.061 119.902 119.950 0.021 0.000 2.640 127 F HA 0.860 5.403 4.527 0.028 0.000 0.324 127 F C -1.585 174.232 175.800 0.028 0.000 1.077 127 F CA -1.171 56.850 58.000 0.034 0.000 0.965 127 F CB 1.259 40.275 39.000 0.026 0.000 1.351 127 F HN 0.150 nan 8.300 nan 0.000 0.487 128 L N 2.152 123.522 121.223 0.246 0.000 2.341 128 L HA 0.602 4.958 4.340 0.027 0.000 0.267 128 L C -0.862 176.131 176.870 0.205 0.000 1.009 128 L CA -0.977 53.923 54.840 0.100 0.000 0.819 128 L CB 2.169 44.277 42.059 0.082 0.000 1.323 128 L HN 0.622 nan 8.230 nan 0.000 0.425 129 L N 2.552 123.840 121.223 0.109 0.000 2.344 129 L HA 0.553 4.909 4.340 0.027 0.000 0.272 129 L C 0.127 177.047 176.870 0.084 0.000 1.035 129 L CA -0.836 54.081 54.840 0.127 0.000 0.807 129 L CB 1.875 43.987 42.059 0.087 0.000 1.237 129 L HN 0.531 nan 8.230 nan 0.000 0.442 130 I N -2.229 118.388 120.570 0.079 0.000 2.945 130 I HA 0.228 4.415 4.170 0.027 0.000 0.292 130 I C -0.258 175.883 176.117 0.041 0.000 1.093 130 I CA -0.717 60.615 61.300 0.054 0.000 1.336 130 I CB 0.444 38.472 38.000 0.047 0.000 1.435 130 I HN 0.419 nan 8.210 nan 0.000 0.593 131 D N 3.412 123.831 120.400 0.032 0.000 2.493 131 D HA 0.362 5.018 4.640 0.027 0.000 0.240 131 D C 0.668 176.983 176.300 0.024 0.000 1.142 131 D CA 1.637 55.652 54.000 0.025 0.000 0.872 131 D CB 0.547 41.359 40.800 0.020 0.000 1.173 131 D HN 1.092 nan 8.370 nan 0.000 0.467 132 G N 0.000 108.813 108.800 0.022 0.000 5.446 132 G HA2 0.000 3.976 3.960 0.027 0.000 0.244 132 G HA3 0.000 3.976 3.960 0.027 0.000 0.244 132 G CA 0.000 45.112 45.100 0.021 0.000 0.502 132 G HN 0.000 nan 8.290 nan 0.000 0.925