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 2c24_1_B DATA FIRST_RESID 12 DATA SEQUENCE KLLDVQIFKD SPVVGWSGSG MGELETIGDT LPVDTTVTYN GLPTLRLNVQ DATA SEQUENCE TTVXXGWWIS LLTLRGWNTH DLSQYVENGY LEFDIKGKEG GEDFVIGFRD DATA SEQUENCE KVYERVYGLE IDVTTVISNY VTVTTDWQHV KIPLRDLMKI NNGFDPSSVT DATA SEQUENCE CLVFSKRYAD PFTVWFSDIK ITSEDN 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.593 176.600 -0.012 0.000 0.988 12 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 12 K CB 0.000 32.504 32.500 0.007 0.000 1.064 13 L N 4.043 125.234 121.223 -0.053 0.000 2.513 13 L HA 0.065 4.406 4.340 0.001 0.000 0.272 13 L C 0.255 177.171 176.870 0.075 0.000 1.187 13 L CA -0.524 54.274 54.840 -0.069 0.000 0.895 13 L CB 0.014 41.858 42.059 -0.358 0.000 1.147 13 L HN 0.432 nan 8.230 nan 0.000 0.483 14 L N 3.630 124.944 121.223 0.151 0.000 2.456 14 L HA 0.031 4.371 4.340 0.001 0.000 0.272 14 L C 0.326 177.350 176.870 0.257 0.000 1.189 14 L CA 0.312 55.257 54.840 0.176 0.000 0.846 14 L CB -0.098 42.054 42.059 0.155 0.000 1.111 14 L HN 0.462 nan 8.230 nan 0.000 0.475 15 D N 1.340 121.847 120.400 0.177 0.000 2.443 15 D HA 0.111 4.752 4.640 0.001 0.000 0.239 15 D C -0.394 175.967 176.300 0.102 0.000 1.136 15 D CA 0.115 54.212 54.000 0.162 0.000 0.879 15 D CB 0.803 41.672 40.800 0.115 0.000 1.195 15 D HN 0.132 nan 8.370 nan 0.000 0.443 16 V N 2.907 122.843 119.914 0.038 0.000 2.294 16 V HA 0.119 4.239 4.120 0.001 0.000 0.272 16 V C 0.236 176.306 176.094 -0.040 0.000 1.027 16 V CA -0.715 61.539 62.300 -0.076 0.000 0.823 16 V CB 1.019 32.696 31.823 -0.243 0.000 1.030 16 V HN 0.357 nan 8.190 nan 0.000 0.457 17 Q N 3.068 122.849 119.800 -0.032 0.000 2.286 17 Q HA 0.453 4.793 4.340 0.001 0.000 0.257 17 Q C 0.330 176.318 176.000 -0.019 0.000 0.941 17 Q CA 0.367 56.168 55.803 -0.003 0.000 0.912 17 Q CB 1.328 30.059 28.738 -0.013 0.000 1.192 17 Q HN 0.705 nan 8.270 nan 0.000 0.410 18 I N 2.570 123.160 120.570 0.033 0.000 2.899 18 I HA 0.218 4.388 4.170 0.001 0.000 0.257 18 I C 0.014 176.197 176.117 0.110 0.000 1.115 18 I CA 0.031 61.350 61.300 0.031 0.000 1.451 18 I CB 0.384 38.401 38.000 0.029 0.000 1.251 18 I HN 0.500 nan 8.210 nan 0.000 0.456 19 F N 1.310 121.268 119.950 0.012 0.000 2.556 19 F HA 0.414 4.941 4.527 0.001 0.000 0.314 19 F C 0.258 176.101 175.800 0.072 0.000 1.106 19 F CA -0.613 57.408 58.000 0.036 0.000 0.911 19 F CB 1.517 40.549 39.000 0.054 0.000 1.190 19 F HN -0.258 nan 8.300 nan 0.000 0.448 20 K N 2.046 121.873 120.400 -0.955 0.000 2.638 20 K HA 0.173 4.494 4.320 0.001 0.000 0.207 20 K C -0.140 175.880 176.600 -0.966 0.000 1.429 20 K CA 0.898 56.749 56.287 -0.728 0.000 0.957 20 K CB 0.449 32.762 32.500 -0.312 0.000 1.733 20 K HN 0.716 nan 8.250 nan 0.000 0.474 21 D N -0.398 119.557 120.400 -0.742 0.000 2.430 21 D HA 0.054 4.695 4.640 0.001 0.000 0.289 21 D C -0.228 176.000 176.300 -0.121 0.000 1.215 21 D CA -0.208 53.580 54.000 -0.353 0.000 0.838 21 D CB 0.556 41.255 40.800 -0.168 0.000 1.290 21 D HN 0.127 nan 8.370 nan 0.000 0.521 22 S N -0.806 114.832 115.700 -0.104 0.000 2.595 22 S HA 0.782 5.252 4.470 0.001 0.000 0.281 22 S C -2.995 171.711 174.600 0.177 0.000 1.117 22 S CA -1.354 56.884 58.200 0.063 0.000 0.873 22 S CB 1.699 64.906 63.200 0.013 0.000 1.108 22 S HN -0.218 nan 8.310 nan 0.000 0.477 23 P HA 0.166 nan 4.420 nan 0.000 0.264 23 P C -0.985 176.378 177.300 0.105 0.000 1.183 23 P CA -0.181 62.998 63.100 0.132 0.000 0.763 23 P CB 0.248 31.994 31.700 0.078 0.000 0.807 24 V N 4.823 124.794 119.914 0.094 0.000 2.407 24 V HA 0.115 4.235 4.120 0.001 0.000 0.278 24 V C 0.555 176.648 176.094 -0.002 0.000 1.037 24 V CA -0.742 61.584 62.300 0.043 0.000 0.900 24 V CB 1.687 33.532 31.823 0.036 0.000 0.983 24 V HN 0.263 nan 8.190 nan 0.000 0.459 25 V N 5.186 125.087 119.914 -0.021 0.000 2.585 25 V HA 0.631 4.752 4.120 0.001 0.000 0.296 25 V C 0.963 176.979 176.094 -0.130 0.000 1.035 25 V CA 1.625 63.918 62.300 -0.011 0.000 1.084 25 V CB 0.371 32.197 31.823 0.004 0.000 0.953 25 V HN 1.245 nan 8.190 nan 0.000 0.483 26 G N 4.066 112.886 108.800 0.033 0.000 2.367 26 G HA2 0.253 4.214 3.960 0.001 0.000 0.272 26 G HA3 0.253 4.214 3.960 0.001 0.000 0.272 26 G C -2.191 173.012 174.900 0.505 0.000 1.271 26 G CA -0.452 44.662 45.100 0.023 0.000 0.893 26 G HN 0.753 nan 8.290 nan 0.000 0.485 27 W N 0.811 122.280 121.300 0.282 0.000 3.211 27 W HA 0.703 5.363 4.660 -0.000 0.000 0.335 27 W C -0.677 175.949 176.519 0.178 0.000 1.113 27 W CA -0.201 57.309 57.345 0.274 0.000 1.235 27 W CB 2.254 31.931 29.460 0.361 0.000 1.365 27 W HN 0.640 nan 8.180 nan 0.000 0.476 28 S N 2.998 118.447 115.700 -0.418 0.000 2.536 28 S HA 0.963 5.434 4.470 0.001 0.000 0.287 28 S C -0.285 173.715 174.600 -1.000 0.000 1.101 28 S CA -0.454 57.517 58.200 -0.383 0.000 0.950 28 S CB 1.922 64.993 63.200 -0.215 0.000 1.056 28 S HN 0.840 nan 8.310 nan 0.000 0.481 29 G N 0.831 109.300 108.800 -0.552 0.000 2.430 29 G HA2 0.658 4.618 3.960 0.001 0.000 0.300 29 G HA3 0.658 4.618 3.960 0.001 0.000 0.300 29 G C -1.445 173.364 174.900 -0.152 0.000 1.330 29 G CA -0.201 44.608 45.100 -0.484 0.000 0.813 29 G HN 1.240 nan 8.290 nan 0.000 0.487 30 S N -2.142 113.296 115.700 -0.436 0.000 2.587 30 S HA 0.657 5.127 4.470 0.001 0.000 0.269 30 S C 1.095 175.022 174.600 -1.122 0.000 1.154 30 S CA 0.446 58.052 58.200 -0.991 0.000 0.824 30 S CB 1.195 64.133 63.200 -0.437 0.000 1.118 30 S HN 1.999 nan 8.310 nan 0.000 0.462 31 G N 0.531 108.422 108.800 -1.514 0.000 2.421 31 G HA2 -0.038 3.923 3.960 0.001 0.000 0.216 31 G HA3 -0.038 3.923 3.960 0.001 0.000 0.216 31 G C 0.809 175.573 174.900 -0.226 0.000 1.171 31 G CA 0.870 45.604 45.100 -0.609 0.000 0.775 31 G HN 0.568 nan 8.290 nan 0.000 0.543 32 M N 0.277 119.734 119.600 -0.237 0.000 2.405 32 M HA 0.283 4.763 4.480 0.001 0.000 0.292 32 M C 1.476 177.698 176.300 -0.130 0.000 1.111 32 M CA 0.325 55.551 55.300 -0.123 0.000 0.979 32 M CB 0.316 32.867 32.600 -0.082 0.000 1.426 32 M HN 0.431 nan 8.290 nan 0.000 0.509 33 G N 1.387 110.080 108.800 -0.179 0.000 2.147 33 G HA2 -0.287 3.673 3.960 0.001 0.000 0.244 33 G HA3 -0.287 3.673 3.960 0.001 0.000 0.244 33 G C 0.633 175.421 174.900 -0.187 0.000 1.005 33 G CA 0.774 45.773 45.100 -0.169 0.000 0.713 33 G HN 0.462 nan 8.290 nan 0.000 0.515 34 E N -0.985 119.094 120.200 -0.202 0.000 2.106 34 E HA 0.100 4.451 4.350 0.001 0.000 0.192 34 E C 1.429 177.840 176.600 -0.316 0.000 0.984 34 E CA 0.747 57.018 56.400 -0.215 0.000 0.806 34 E CB 0.183 29.781 29.700 -0.169 0.000 0.750 34 E HN 0.588 nan 8.360 nan 0.000 0.458 35 L N 1.953 122.966 121.223 -0.349 0.000 2.319 35 L HA 0.085 4.425 4.340 0.001 0.000 0.280 35 L C -0.024 176.630 176.870 -0.360 0.000 1.099 35 L CA -0.056 54.514 54.840 -0.451 0.000 0.828 35 L CB 0.741 42.558 42.059 -0.403 0.000 1.150 35 L HN -0.045 nan 8.230 nan 0.000 0.442 36 E N 3.555 123.526 120.200 -0.383 0.000 2.265 36 E HA 0.231 4.581 4.350 0.001 0.000 0.272 36 E C -0.843 175.592 176.600 -0.275 0.000 1.067 36 E CA 0.017 56.239 56.400 -0.297 0.000 0.900 36 E CB 0.381 29.906 29.700 -0.293 0.000 1.017 36 E HN 0.773 nan 8.360 nan 0.000 0.431 37 T N 1.980 116.396 114.554 -0.229 0.000 2.896 37 T HA 0.634 4.985 4.350 0.001 0.000 0.297 37 T C -0.426 174.179 174.700 -0.158 0.000 1.108 37 T CA -0.949 61.022 62.100 -0.215 0.000 1.004 37 T CB 1.334 70.037 68.868 -0.276 0.000 1.159 37 T HN 0.457 nan 8.240 nan 0.000 0.499 38 I N 0.657 121.148 120.570 -0.132 0.000 2.571 38 I HA 0.552 4.723 4.170 0.001 0.000 0.289 38 I C 0.748 176.822 176.117 -0.072 0.000 1.115 38 I CA -0.070 61.178 61.300 -0.087 0.000 1.045 38 I CB 1.134 39.098 38.000 -0.059 0.000 1.238 38 I HN 1.231 nan 8.210 nan 0.000 0.424 39 G N 5.496 114.263 108.800 -0.054 0.000 2.321 39 G HA2 -0.287 3.673 3.960 0.001 0.000 0.287 39 G HA3 -0.287 3.673 3.960 0.001 0.000 0.287 39 G C 0.274 175.142 174.900 -0.053 0.000 1.018 39 G CA 0.591 45.675 45.100 -0.028 0.000 0.855 39 G HN 0.948 nan 8.290 nan 0.000 0.507 40 D N -1.712 118.602 120.400 -0.145 0.000 2.837 40 D HA -0.155 4.485 4.640 0.001 0.000 0.230 40 D C 0.486 176.599 176.300 -0.311 0.000 1.152 40 D CA 2.156 55.956 54.000 -0.334 0.000 0.736 40 D CB -1.426 39.175 40.800 -0.332 0.000 1.084 40 D HN 0.940 nan 8.370 nan 0.000 0.429 41 T N -1.147 113.293 114.554 -0.191 0.000 2.787 41 T HA 0.492 4.842 4.350 0.001 0.000 0.297 41 T C -1.067 173.551 174.700 -0.135 0.000 1.221 41 T CA -0.765 61.253 62.100 -0.136 0.000 1.006 41 T CB 1.378 70.219 68.868 -0.045 0.000 1.328 41 T HN -0.057 nan 8.240 nan 0.000 0.509 42 L N 4.050 125.202 121.223 -0.119 0.000 2.453 42 L HA 0.377 4.717 4.340 0.001 0.000 0.272 42 L C -1.735 175.073 176.870 -0.102 0.000 1.182 42 L CA -1.377 53.382 54.840 -0.136 0.000 0.858 42 L CB 0.023 41.999 42.059 -0.138 0.000 1.120 42 L HN 0.492 nan 8.230 nan 0.000 0.474 43 P HA 0.060 nan 4.420 nan 0.000 0.271 43 P C -0.774 176.512 177.300 -0.023 0.000 1.216 43 P CA -0.209 62.855 63.100 -0.060 0.000 0.776 43 P CB 0.670 32.325 31.700 -0.075 0.000 0.881 44 V N 3.600 123.541 119.914 0.045 0.000 2.383 44 V HA 0.125 4.246 4.120 0.001 0.000 0.275 44 V C 0.593 176.772 176.094 0.143 0.000 1.036 44 V CA -0.154 62.219 62.300 0.122 0.000 0.889 44 V CB 0.883 32.827 31.823 0.201 0.000 0.985 44 V HN 0.534 nan 8.190 nan 0.000 0.459 45 D N 3.336 123.857 120.400 0.202 0.000 2.295 45 D HA 0.145 4.785 4.640 0.001 0.000 0.248 45 D C 0.810 177.233 176.300 0.204 0.000 1.154 45 D CA 0.142 54.281 54.000 0.232 0.000 0.857 45 D CB 2.029 43.068 40.800 0.398 0.000 1.117 45 D HN 0.596 nan 8.370 nan 0.000 0.468 46 T N 1.039 115.679 114.554 0.144 0.000 3.037 46 T HA -0.046 4.304 4.350 0.001 0.000 0.251 46 T C 1.733 176.486 174.700 0.087 0.000 1.079 46 T CA 1.395 63.563 62.100 0.113 0.000 1.067 46 T CB 0.228 69.147 68.868 0.085 0.000 0.948 46 T HN 0.552 nan 8.240 nan 0.000 0.496 47 T N -0.687 113.915 114.554 0.080 0.000 2.939 47 T HA 0.211 4.561 4.350 0.001 0.000 0.254 47 T C 0.722 175.437 174.700 0.024 0.000 1.041 47 T CA 0.208 62.335 62.100 0.045 0.000 1.142 47 T CB -0.447 68.440 68.868 0.033 0.000 0.874 47 T HN 0.071 nan 8.240 nan 0.000 0.452 48 V N 2.971 122.893 119.914 0.012 0.000 2.389 48 V HA 0.418 4.538 4.120 0.001 0.000 0.264 48 V C 0.099 176.261 176.094 0.114 0.000 1.049 48 V CA -0.357 61.908 62.300 -0.059 0.000 0.932 48 V CB 0.431 31.985 31.823 -0.449 0.000 1.011 48 V HN 0.483 nan 8.190 nan 0.000 0.475 49 T N 4.638 119.282 114.554 0.150 0.000 2.912 49 T HA 0.619 4.969 4.350 0.001 0.000 0.288 49 T C -1.424 173.387 174.700 0.185 0.000 1.030 49 T CA -0.388 61.807 62.100 0.159 0.000 1.020 49 T CB 1.671 70.589 68.868 0.084 0.000 1.056 49 T HN 0.506 nan 8.240 nan 0.000 0.480 50 Y N 2.282 122.494 120.300 -0.146 0.000 2.386 50 Y HA 0.309 4.859 4.550 0.000 0.000 0.334 50 Y C 0.141 175.890 175.900 -0.251 0.000 1.002 50 Y CA -1.338 56.505 58.100 -0.429 0.000 1.068 50 Y CB 0.910 38.718 38.460 -1.087 0.000 1.203 50 Y HN 0.732 nan 8.280 nan 0.000 0.443 51 N N 3.881 122.178 118.700 -0.672 0.000 2.727 51 N HA -0.212 4.528 4.740 0.001 0.000 0.249 51 N C 1.006 176.386 175.510 -0.218 0.000 1.048 51 N CA 1.755 54.528 53.050 -0.462 0.000 0.714 51 N CB -1.140 37.048 38.487 -0.499 0.000 0.959 51 N HN 1.382 nan 8.380 nan 0.000 0.544 52 G N -1.830 106.883 108.800 -0.144 0.000 2.212 52 G HA2 -0.326 3.635 3.960 0.001 0.000 0.266 52 G HA3 -0.326 3.635 3.960 0.001 0.000 0.266 52 G C 0.049 174.927 174.900 -0.037 0.000 0.978 52 G CA 0.701 45.757 45.100 -0.073 0.000 0.632 52 G HN 0.429 nan 8.290 nan 0.000 0.537 53 L N 1.748 122.953 121.223 -0.031 0.000 2.334 53 L HA 0.516 4.857 4.340 0.001 0.000 0.272 53 L C -1.680 175.249 176.870 0.099 0.000 1.020 53 L CA -2.459 52.388 54.840 0.012 0.000 0.812 53 L CB 1.797 43.842 42.059 -0.023 0.000 1.264 53 L HN -0.098 nan 8.230 nan 0.000 0.439 54 P HA 0.111 nan 4.420 nan 0.000 0.273 54 P C -0.695 176.884 177.300 0.464 0.000 1.250 54 P CA -0.203 63.048 63.100 0.252 0.000 0.793 54 P CB 0.544 32.382 31.700 0.230 0.000 1.011 55 T N -2.073 112.764 114.554 0.472 0.000 2.940 55 T HA 0.564 4.914 4.350 0.001 0.000 0.288 55 T C -0.507 174.303 174.700 0.183 0.000 1.045 55 T CA -0.922 61.477 62.100 0.500 0.000 1.018 55 T CB 0.902 70.122 68.868 0.588 0.000 1.151 55 T HN 0.187 nan 8.240 nan 0.000 0.529 56 L N 1.487 122.572 121.223 -0.231 0.000 2.265 56 L HA 0.519 4.859 4.340 0.001 0.000 0.289 56 L C 0.298 177.125 176.870 -0.071 0.000 1.033 56 L CA -0.594 54.005 54.840 -0.401 0.000 0.814 56 L CB 0.871 42.391 42.059 -0.900 0.000 1.203 56 L HN 0.731 nan 8.230 nan 0.000 0.423 57 R N 4.806 125.217 120.500 -0.149 0.000 2.229 57 R HA 0.440 4.780 4.340 0.001 0.000 0.328 57 R C -1.430 174.633 176.300 -0.396 0.000 1.009 57 R CA -0.794 55.069 56.100 -0.394 0.000 0.864 57 R CB 0.890 30.966 30.300 -0.373 0.000 1.085 57 R HN 0.592 nan 8.270 nan 0.000 0.453 58 L N 5.318 126.253 121.223 -0.481 0.000 2.276 58 L HA 0.373 4.713 4.340 0.001 0.000 0.286 58 L C -1.095 175.294 176.870 -0.803 0.000 1.024 58 L CA 0.044 54.560 54.840 -0.541 0.000 0.826 58 L CB 0.936 42.735 42.059 -0.434 0.000 1.211 58 L HN 0.680 nan 8.230 nan 0.000 0.422 59 N N 4.492 122.699 118.700 -0.823 0.000 2.549 59 N HA 0.340 5.081 4.740 0.001 0.000 0.281 59 N C -1.716 173.275 175.510 -0.865 0.000 1.084 59 N CA -0.520 52.029 53.050 -0.836 0.000 0.862 59 N CB 1.582 39.715 38.487 -0.590 0.000 1.333 59 N HN 0.379 nan 8.380 nan 0.000 0.523 60 V N 3.982 123.233 119.914 -1.104 0.000 2.348 60 V HA 0.126 4.247 4.120 0.001 0.000 0.270 60 V C 1.056 176.843 176.094 -0.512 0.000 1.037 60 V CA -0.131 61.652 62.300 -0.863 0.000 0.872 60 V CB 1.274 32.496 31.823 -1.001 0.000 1.002 60 V HN 0.755 nan 8.190 nan 0.000 0.464 61 Q N 2.391 121.969 119.800 -0.371 0.000 2.212 61 Q HA 0.048 4.388 4.340 0.001 0.000 0.199 61 Q C 0.885 176.786 176.000 -0.165 0.000 0.950 61 Q CA 1.063 56.718 55.803 -0.248 0.000 0.863 61 Q CB 0.382 28.992 28.738 -0.213 0.000 0.944 61 Q HN 0.931 nan 8.270 nan 0.000 0.465 62 T N -4.433 110.034 114.554 -0.145 0.000 2.887 62 T HA 0.350 4.701 4.350 0.001 0.000 0.292 62 T C 0.668 175.342 174.700 -0.043 0.000 1.087 62 T CA -0.624 61.428 62.100 -0.081 0.000 1.009 62 T CB 1.643 70.470 68.868 -0.069 0.000 1.203 62 T HN -0.189 nan 8.240 nan 0.000 0.518 63 T N 0.557 115.107 114.554 -0.007 0.000 2.613 63 T HA 0.237 4.588 4.350 0.001 0.000 0.248 63 T C 0.783 175.513 174.700 0.050 0.000 1.107 63 T CA 1.056 63.178 62.100 0.035 0.000 1.238 63 T CB -0.639 68.251 68.868 0.036 0.000 0.899 63 T HN 1.000 nan 8.240 nan 0.000 0.400 68 W N 0.133 121.498 121.300 0.108 0.000 3.372 68 W HA 0.739 5.400 4.660 0.001 0.000 0.315 68 W C -1.600 175.037 176.519 0.198 0.000 1.223 68 W CA -1.998 55.391 57.345 0.073 0.000 1.202 68 W CB 0.891 30.379 29.460 0.046 0.000 1.367 68 W HN 1.024 nan 8.180 nan 0.000 0.531 69 W N 3.804 125.244 121.300 0.235 0.000 3.127 69 W HA 0.830 5.490 4.660 0.000 0.000 0.330 69 W C -2.401 174.319 176.519 0.336 0.000 1.187 69 W CA -1.544 55.873 57.345 0.120 0.000 1.198 69 W CB 1.120 30.544 29.460 -0.060 0.000 1.408 69 W HN 0.491 nan 8.180 nan 0.000 0.529 70 I N 2.390 123.365 120.570 0.676 0.000 2.802 70 I HA 0.468 4.638 4.170 0.001 0.000 0.298 70 I C -1.190 175.233 176.117 0.511 0.000 1.176 70 I CA -0.401 61.210 61.300 0.520 0.000 1.025 70 I CB 2.594 40.873 38.000 0.465 0.000 1.243 70 I HN 0.458 nan 8.210 nan 0.000 0.424 71 S N 7.231 123.169 115.700 0.397 0.000 2.707 71 S HA 0.647 5.118 4.470 0.001 0.000 0.303 71 S C -1.261 173.361 174.600 0.036 0.000 1.132 71 S CA -0.574 57.759 58.200 0.222 0.000 1.046 71 S CB 0.779 64.130 63.200 0.253 0.000 1.004 71 S HN 0.468 nan 8.310 nan 0.000 0.483 72 L N 5.655 126.921 121.223 0.072 0.000 2.298 72 L HA 0.571 4.912 4.340 0.001 0.000 0.284 72 L C -0.858 175.897 176.870 -0.193 0.000 1.013 72 L CA -0.530 54.284 54.840 -0.044 0.000 0.824 72 L CB 1.343 43.502 42.059 0.166 0.000 1.221 72 L HN 0.476 nan 8.230 nan 0.000 0.418 73 L N 3.391 124.411 121.223 -0.338 0.000 2.294 73 L HA 0.406 4.746 4.340 0.001 0.000 0.283 73 L C 0.525 177.182 176.870 -0.355 0.000 1.015 73 L CA -0.610 54.030 54.840 -0.333 0.000 0.831 73 L CB 1.690 43.537 42.059 -0.354 0.000 1.217 73 L HN 0.601 nan 8.230 nan 0.000 0.420 74 T N -0.497 113.792 114.554 -0.442 0.000 2.919 74 T HA 0.237 4.588 4.350 0.001 0.000 0.302 74 T C 1.046 175.584 174.700 -0.269 0.000 1.031 74 T CA -0.641 61.174 62.100 -0.474 0.000 1.127 74 T CB 1.543 69.969 68.868 -0.737 0.000 0.952 74 T HN 0.307 nan 8.240 nan 0.000 0.540 75 L N 1.385 122.484 121.223 -0.206 0.000 2.131 75 L HA 0.245 4.586 4.340 0.001 0.000 0.206 75 L C 1.991 178.750 176.870 -0.186 0.000 1.087 75 L CA 1.352 56.084 54.840 -0.179 0.000 0.767 75 L CB -0.342 41.615 42.059 -0.169 0.000 0.917 75 L HN 0.641 nan 8.230 nan 0.000 0.441 76 R N -0.849 119.565 120.500 -0.143 0.000 2.583 76 R HA 0.328 4.669 4.340 0.001 0.000 0.282 76 R C 0.416 176.691 176.300 -0.041 0.000 1.288 76 R CA 0.393 56.447 56.100 -0.076 0.000 1.415 76 R CB 0.225 30.518 30.300 -0.012 0.000 1.331 76 R HN 0.167 nan 8.270 nan 0.000 0.719 77 G N 0.599 109.333 108.800 -0.110 0.000 2.283 77 G HA2 -0.316 3.645 3.960 0.001 0.000 0.280 77 G HA3 -0.316 3.645 3.960 0.001 0.000 0.280 77 G C 0.267 175.227 174.900 0.101 0.000 1.029 77 G CA 0.848 45.914 45.100 -0.057 0.000 0.840 77 G HN 0.681 nan 8.290 nan 0.000 0.505 78 W N -2.592 118.726 121.300 0.029 0.000 0.996 78 W HA -0.216 4.445 4.660 0.000 0.000 0.232 78 W C 0.938 177.472 176.519 0.025 0.000 0.967 78 W CA 0.136 57.497 57.345 0.027 0.000 0.369 78 W CB -1.738 27.742 29.460 0.033 0.000 1.970 78 W HN 0.552 nan 8.180 nan 0.000 1.126 79 N N 0.986 119.801 118.700 0.191 0.000 2.508 79 N HA 0.347 5.088 4.740 0.001 0.000 0.264 79 N C 0.645 176.214 175.510 0.098 0.000 1.216 79 N CA 0.788 53.919 53.050 0.135 0.000 0.943 79 N CB 0.567 39.121 38.487 0.111 0.000 1.113 79 N HN 0.045 nan 8.380 nan 0.000 0.447 80 T N -0.994 113.604 114.554 0.074 0.000 2.919 80 T HA 0.082 4.432 4.350 0.001 0.000 0.302 80 T C -0.436 174.311 174.700 0.077 0.000 1.031 80 T CA -0.157 61.968 62.100 0.041 0.000 1.127 80 T CB 0.733 69.592 68.868 -0.015 0.000 0.952 80 T HN 0.490 nan 8.240 nan 0.000 0.540 81 H N 0.567 119.609 119.070 -0.047 0.000 2.529 81 H HA 0.404 4.960 4.556 0.001 0.000 0.348 81 H C -1.116 174.171 175.328 -0.068 0.000 1.079 81 H CA -0.710 55.307 56.048 -0.053 0.000 1.198 81 H CB 1.503 31.224 29.762 -0.069 0.000 1.521 81 H HN 0.698 nan 8.280 nan 0.000 0.514 82 D N 4.706 124.840 120.400 -0.444 0.000 2.352 82 D HA 0.076 4.716 4.640 0.001 0.000 0.245 82 D C 0.078 176.272 176.300 -0.177 0.000 1.224 82 D CA 0.097 53.947 54.000 -0.250 0.000 0.879 82 D CB 0.490 41.174 40.800 -0.194 0.000 1.057 82 D HN 0.605 nan 8.370 nan 0.000 0.491 83 L N 2.948 124.138 121.223 -0.055 0.000 2.910 83 L HA 0.044 4.384 4.340 0.001 0.000 0.252 83 L C 2.098 179.056 176.870 0.147 0.000 1.195 83 L CA -0.153 54.713 54.840 0.044 0.000 1.003 83 L CB 0.129 42.123 42.059 -0.109 0.000 1.328 83 L HN 0.306 nan 8.230 nan 0.000 0.540 84 S N -0.501 115.247 115.700 0.080 0.000 2.368 84 S HA -0.211 4.259 4.470 0.001 0.000 0.225 84 S C 1.706 176.344 174.600 0.064 0.000 1.030 84 S CA 0.803 59.035 58.200 0.053 0.000 0.999 84 S CB -0.162 63.044 63.200 0.011 0.000 0.844 84 S HN 0.453 nan 8.310 nan 0.000 0.459 85 Q N -0.131 119.711 119.800 0.071 0.000 2.437 85 Q HA 0.011 4.352 4.340 0.001 0.000 0.210 85 Q C 1.039 176.968 176.000 -0.119 0.000 0.972 85 Q CA 0.941 56.717 55.803 -0.045 0.000 0.903 85 Q CB -0.382 28.282 28.738 -0.123 0.000 0.967 85 Q HN 0.810 nan 8.270 nan 0.000 0.486 86 Y N -0.968 119.315 120.300 -0.028 0.000 2.497 86 Y HA -0.007 4.543 4.550 0.001 0.000 0.265 86 Y C 2.234 178.097 175.900 -0.062 0.000 1.111 86 Y CA -0.122 57.959 58.100 -0.032 0.000 1.288 86 Y CB 0.159 38.606 38.460 -0.021 0.000 1.082 86 Y HN -0.168 nan 8.280 nan 0.000 0.536 87 V N 0.027 119.990 119.914 0.083 0.000 2.255 87 V HA -0.269 3.852 4.120 0.001 0.000 0.247 87 V C 2.269 178.347 176.094 -0.027 0.000 1.051 87 V CA 1.999 64.310 62.300 0.019 0.000 1.018 87 V CB -0.336 31.503 31.823 0.027 0.000 0.641 87 V HN 0.309 nan 8.190 nan 0.000 0.445 88 E N 0.536 120.719 120.200 -0.029 0.000 2.038 88 E HA -0.165 4.185 4.350 0.001 0.000 0.195 88 E C 1.744 178.295 176.600 -0.082 0.000 1.000 88 E CA 1.512 57.885 56.400 -0.045 0.000 0.803 88 E CB -0.283 29.396 29.700 -0.035 0.000 0.750 88 E HN 0.636 nan 8.360 nan 0.000 0.448 89 N N -0.574 118.065 118.700 -0.101 0.000 2.166 89 N HA 0.083 4.823 4.740 0.001 0.000 0.213 89 N C 0.667 176.018 175.510 -0.266 0.000 1.222 89 N CA 0.262 53.223 53.050 -0.149 0.000 0.900 89 N CB 1.127 39.579 38.487 -0.058 0.000 1.055 89 N HN -0.039 nan 8.380 nan 0.000 0.515 90 G N 0.053 108.751 108.800 -0.171 0.000 2.606 90 G HA2 0.362 4.323 3.960 0.001 0.000 0.252 90 G HA3 0.362 4.323 3.960 0.001 0.000 0.252 90 G C -1.091 173.643 174.900 -0.277 0.000 1.206 90 G CA 0.106 45.167 45.100 -0.066 0.000 0.861 90 G HN 0.055 nan 8.290 nan 0.000 0.561 91 Y N -1.209 119.174 120.300 0.138 0.000 2.545 91 Y HA 0.407 4.958 4.550 0.000 0.000 0.348 91 Y C -0.119 175.869 175.900 0.147 0.000 1.002 91 Y CA -0.954 57.215 58.100 0.114 0.000 1.039 91 Y CB 2.436 40.958 38.460 0.103 0.000 1.271 91 Y HN 0.483 nan 8.280 nan 0.000 0.467 92 L N 3.135 124.562 121.223 0.340 0.000 2.261 92 L HA 0.434 4.774 4.340 0.001 0.000 0.289 92 L C -0.715 176.337 176.870 0.303 0.000 1.059 92 L CA -0.029 55.035 54.840 0.373 0.000 0.816 92 L CB 0.192 42.533 42.059 0.472 0.000 1.191 92 L HN 0.587 nan 8.230 nan 0.000 0.431 93 E N 5.559 125.933 120.200 0.290 0.000 2.195 93 E HA 0.672 5.023 4.350 0.001 0.000 0.271 93 E C -1.384 175.387 176.600 0.285 0.000 0.923 93 E CA -0.519 55.949 56.400 0.114 0.000 0.790 93 E CB 1.933 31.747 29.700 0.189 0.000 1.155 93 E HN 0.554 nan 8.360 nan 0.000 0.402 94 F N -1.301 118.659 119.950 0.016 0.000 2.807 94 F HA 0.436 4.963 4.527 0.001 0.000 0.316 94 F C -1.514 174.363 175.800 0.127 0.000 1.162 94 F CA -1.256 56.857 58.000 0.188 0.000 0.910 94 F CB 1.132 40.343 39.000 0.352 0.000 1.314 94 F HN 0.100 nan 8.300 nan 0.000 0.454 95 D N 1.912 122.629 120.400 0.527 0.000 2.256 95 D HA 0.622 5.262 4.640 0.001 0.000 0.246 95 D C -1.093 175.584 176.300 0.628 0.000 1.042 95 D CA -0.071 54.185 54.000 0.427 0.000 0.841 95 D CB 3.004 43.964 40.800 0.266 0.000 1.223 95 D HN 0.744 nan 8.370 nan 0.000 0.470 96 I N 1.088 121.937 120.570 0.464 0.000 2.686 96 I HA 0.370 4.540 4.170 0.001 0.000 0.295 96 I C -1.586 174.468 176.117 -0.105 0.000 1.114 96 I CA -0.695 60.718 61.300 0.189 0.000 1.038 96 I CB 2.018 40.084 38.000 0.110 0.000 1.238 96 I HN 0.344 nan 8.210 nan 0.000 0.420 97 K N 5.178 125.291 120.400 -0.479 0.000 2.512 97 K HA 0.846 5.166 4.320 0.001 0.000 0.263 97 K C -1.145 175.313 176.600 -0.236 0.000 0.966 97 K CA -0.830 55.136 56.287 -0.534 0.000 0.851 97 K CB 2.068 33.897 32.500 -1.119 0.000 1.395 97 K HN 0.589 nan 8.250 nan 0.000 0.440 98 G N 0.696 109.422 108.800 -0.124 0.000 2.537 98 G HA2 0.239 4.200 3.960 0.001 0.000 0.323 98 G HA3 0.239 4.200 3.960 0.001 0.000 0.323 98 G C -0.295 174.684 174.900 0.131 0.000 1.207 98 G CA -0.847 44.272 45.100 0.030 0.000 0.976 98 G HN 0.745 nan 8.290 nan 0.000 0.487 99 K N -0.848 119.682 120.400 0.216 0.000 2.155 99 K HA -0.029 4.291 4.320 0.001 0.000 0.203 99 K C 1.688 178.334 176.600 0.077 0.000 1.052 99 K CA 1.939 58.359 56.287 0.222 0.000 0.948 99 K CB 0.092 32.706 32.500 0.189 0.000 0.728 99 K HN 0.722 nan 8.250 nan 0.000 0.448 100 E N -1.952 118.276 120.200 0.047 0.000 2.633 100 E HA 0.164 4.515 4.350 0.001 0.000 0.222 100 E C 0.087 176.687 176.600 -0.001 0.000 0.899 100 E CA 0.077 56.487 56.400 0.017 0.000 1.292 100 E CB 1.052 30.765 29.700 0.021 0.000 1.257 100 E HN 0.177 nan 8.360 nan 0.000 0.626 101 G N 0.024 108.822 108.800 -0.004 0.000 2.675 101 G HA2 0.196 4.157 3.960 0.001 0.000 0.686 101 G HA3 0.196 4.157 3.960 0.001 0.000 0.686 101 G C 0.697 175.585 174.900 -0.021 0.000 1.215 101 G CA -0.150 44.937 45.100 -0.021 0.000 0.777 101 G HN 1.109 nan 8.290 nan 0.000 0.638 102 G N -0.326 108.453 108.800 -0.035 0.000 2.148 102 G HA2 -0.076 3.884 3.960 0.001 0.000 0.254 102 G HA3 -0.076 3.884 3.960 0.001 0.000 0.254 102 G C 0.308 175.177 174.900 -0.053 0.000 0.981 102 G CA 1.370 46.446 45.100 -0.041 0.000 0.670 102 G HN 1.480 nan 8.290 nan 0.000 0.528 103 E N 0.630 120.790 120.200 -0.066 0.000 2.413 103 E HA 0.491 4.842 4.350 0.001 0.000 0.263 103 E C 0.058 176.521 176.600 -0.228 0.000 1.015 103 E CA 0.362 56.674 56.400 -0.145 0.000 0.916 103 E CB 0.796 30.434 29.700 -0.103 0.000 0.947 103 E HN 0.279 nan 8.360 nan 0.000 0.440 104 D N 1.323 121.550 120.400 -0.288 0.000 2.857 104 D HA 0.514 5.154 4.640 0.001 0.000 0.227 104 D C -1.587 174.583 176.300 -0.217 0.000 1.192 104 D CA -0.579 53.244 54.000 -0.296 0.000 0.857 104 D CB 0.743 41.513 40.800 -0.051 0.000 1.645 104 D HN 0.272 nan 8.370 nan 0.000 0.482 105 F N -0.211 119.643 119.950 -0.160 0.000 2.741 105 F HA 0.552 5.079 4.527 0.001 0.000 0.311 105 F C -1.263 174.519 175.800 -0.030 0.000 1.149 105 F CA -1.258 56.710 58.000 -0.054 0.000 0.930 105 F CB 0.467 39.579 39.000 0.186 0.000 1.312 105 F HN 0.021 nan 8.300 nan 0.000 0.450 106 V N 2.763 122.774 119.914 0.161 0.000 2.614 106 V HA 0.349 4.469 4.120 0.001 0.000 0.291 106 V C -0.039 176.221 176.094 0.276 0.000 1.049 106 V CA -0.172 62.183 62.300 0.092 0.000 1.038 106 V CB 1.227 33.039 31.823 -0.018 0.000 0.980 106 V HN 0.740 nan 8.190 nan 0.000 0.481 107 I N 3.122 123.803 120.570 0.186 0.000 2.619 107 I HA 0.856 5.026 4.170 0.001 0.000 0.292 107 I C 0.128 176.254 176.117 0.014 0.000 1.100 107 I CA 0.158 61.593 61.300 0.224 0.000 1.043 107 I CB 1.944 40.121 38.000 0.295 0.000 1.239 107 I HN 0.793 nan 8.210 nan 0.000 0.420 108 G N 5.092 113.792 108.800 -0.167 0.000 2.435 108 G HA2 0.398 4.358 3.960 0.001 0.000 0.296 108 G HA3 0.398 4.358 3.960 0.001 0.000 0.296 108 G C -2.066 172.473 174.900 -0.601 0.000 1.240 108 G CA -0.538 44.393 45.100 -0.281 0.000 0.872 108 G HN 0.394 nan 8.290 nan 0.000 0.480 109 F N -0.127 119.771 119.950 -0.088 0.000 2.577 109 F HA 0.823 5.351 4.527 0.001 0.000 0.318 109 F C 0.369 176.234 175.800 0.109 0.000 1.065 109 F CA -0.752 57.243 58.000 -0.009 0.000 0.929 109 F CB 2.653 41.679 39.000 0.042 0.000 1.237 109 F HN 0.475 nan 8.300 nan 0.000 0.468 110 R N 1.540 122.267 120.500 0.378 0.000 2.599 110 R HA 0.428 4.768 4.340 0.001 0.000 0.295 110 R C -1.519 174.959 176.300 0.296 0.000 0.963 110 R CA -0.680 55.618 56.100 0.331 0.000 0.883 110 R CB 1.376 31.774 30.300 0.164 0.000 1.171 110 R HN 0.800 nan 8.270 nan 0.000 0.450 111 D N 2.374 122.876 120.400 0.169 0.000 2.569 111 D HA 0.341 4.981 4.640 0.001 0.000 0.266 111 D C -1.087 175.142 176.300 -0.117 0.000 1.164 111 D CA -0.601 53.322 54.000 -0.127 0.000 1.071 111 D CB 1.266 41.716 40.800 -0.583 0.000 1.183 111 D HN 0.411 nan 8.370 nan 0.000 0.613 112 K N -0.239 120.043 120.400 -0.198 0.000 2.581 112 K HA 0.507 4.827 4.320 0.001 0.000 0.249 112 K C -2.119 174.285 176.600 -0.328 0.000 0.966 112 K CA -0.772 55.352 56.287 -0.272 0.000 0.811 112 K CB 1.734 34.060 32.500 -0.289 0.000 1.223 112 K HN 0.285 nan 8.250 nan 0.000 0.438 113 V N 5.707 125.417 119.914 -0.341 0.000 2.445 113 V HA 0.182 4.302 4.120 0.001 0.000 0.283 113 V C -0.104 175.851 176.094 -0.231 0.000 1.014 113 V CA -0.689 61.454 62.300 -0.261 0.000 0.852 113 V CB 0.909 32.610 31.823 -0.204 0.000 1.021 113 V HN 0.809 nan 8.190 nan 0.000 0.435 114 Y N 1.733 121.986 120.300 -0.079 0.000 2.333 114 Y HA -0.118 4.432 4.550 0.000 0.000 0.290 114 Y C 2.013 177.868 175.900 -0.076 0.000 1.144 114 Y CA 1.309 59.367 58.100 -0.072 0.000 1.228 114 Y CB -0.067 38.362 38.460 -0.053 0.000 0.985 114 Y HN 0.607 nan 8.280 nan 0.000 0.542 115 E N -0.294 119.941 120.200 0.059 0.000 2.481 115 E HA -0.003 4.347 4.350 0.001 0.000 0.195 115 E C 0.681 177.259 176.600 -0.036 0.000 1.047 115 E CA 0.117 56.527 56.400 0.017 0.000 0.867 115 E CB 0.071 29.780 29.700 0.014 0.000 0.858 115 E HN 0.096 nan 8.360 nan 0.000 0.513 116 R N 1.381 121.813 120.500 -0.113 0.000 2.287 116 R HA 0.082 4.423 4.340 0.001 0.000 0.327 116 R C 0.971 177.095 176.300 -0.293 0.000 1.109 116 R CA -0.096 55.849 56.100 -0.258 0.000 1.013 116 R CB 0.415 30.477 30.300 -0.397 0.000 1.126 116 R HN 0.111 nan 8.270 nan 0.000 0.503 117 V N 3.000 122.831 119.914 -0.138 0.000 2.515 117 V HA -0.210 3.910 4.120 0.001 0.000 0.250 117 V C 1.369 177.452 176.094 -0.017 0.000 1.058 117 V CA 1.103 63.381 62.300 -0.036 0.000 1.064 117 V CB -0.978 30.875 31.823 0.050 0.000 0.675 117 V HN 0.815 nan 8.190 nan 0.000 0.461 118 Y N 1.097 121.397 120.300 -0.001 0.000 2.502 118 Y HA 0.648 5.199 4.550 0.001 0.000 0.295 118 Y C 0.900 176.798 175.900 -0.004 0.000 1.193 118 Y CA -0.352 57.747 58.100 -0.002 0.000 1.295 118 Y CB -0.672 37.788 38.460 0.000 0.000 1.059 118 Y HN 0.347 nan 8.280 nan 0.000 0.514 119 G N 0.312 108.963 108.800 -0.248 0.000 1.882 119 G HA2 0.192 4.152 3.960 0.001 0.000 0.256 119 G HA3 0.192 4.152 3.960 0.001 0.000 0.256 119 G C -0.606 174.157 174.900 -0.228 0.000 2.065 119 G CA -0.758 44.237 45.100 -0.173 0.000 0.882 119 G HN 0.144 nan 8.290 nan 0.000 0.574 120 L N 0.520 121.649 121.223 -0.157 0.000 2.127 120 L HA 0.120 4.460 4.340 0.001 0.000 0.211 120 L C 1.362 178.118 176.870 -0.189 0.000 1.089 120 L CA 1.652 56.390 54.840 -0.170 0.000 0.757 120 L CB -0.179 41.814 42.059 -0.110 0.000 0.899 120 L HN 0.646 nan 8.230 nan 0.000 0.434 121 E N -0.952 119.174 120.200 -0.124 0.000 2.241 121 E HA 0.509 4.859 4.350 0.001 0.000 0.263 121 E C -0.987 175.605 176.600 -0.014 0.000 0.882 121 E CA -0.217 56.139 56.400 -0.074 0.000 0.769 121 E CB 2.262 31.936 29.700 -0.044 0.000 1.185 121 E HN -0.014 nan 8.360 nan 0.000 0.415 122 I N 2.348 122.944 120.570 0.043 0.000 2.509 122 I HA 0.287 4.457 4.170 0.001 0.000 0.293 122 I C -0.789 175.492 176.117 0.273 0.000 1.020 122 I CA -0.904 60.479 61.300 0.139 0.000 1.088 122 I CB 1.751 39.845 38.000 0.157 0.000 1.267 122 I HN 0.369 nan 8.210 nan 0.000 0.430 123 D N 5.190 125.697 120.400 0.178 0.000 2.163 123 D HA 0.446 5.086 4.640 0.001 0.000 0.248 123 D C -0.636 175.673 176.300 0.016 0.000 1.035 123 D CA -0.123 53.953 54.000 0.126 0.000 0.872 123 D CB 2.213 43.044 40.800 0.053 0.000 1.183 123 D HN 0.203 nan 8.370 nan 0.000 0.445 124 V N -0.451 119.362 119.914 -0.168 0.000 2.409 124 V HA 0.863 4.984 4.120 0.001 0.000 0.291 124 V C -0.089 175.932 176.094 -0.121 0.000 1.020 124 V CA -0.660 61.496 62.300 -0.240 0.000 0.848 124 V CB 1.122 32.609 31.823 -0.560 0.000 0.990 124 V HN 0.660 nan 8.190 nan 0.000 0.430 125 T N 0.648 115.168 114.554 -0.057 0.000 2.896 125 T HA 0.829 5.180 4.350 0.001 0.000 0.297 125 T C -0.393 174.315 174.700 0.013 0.000 1.108 125 T CA -0.295 61.792 62.100 -0.021 0.000 1.004 125 T CB 2.149 71.005 68.868 -0.020 0.000 1.159 125 T HN 1.024 nan 8.240 nan 0.000 0.499 126 T N -0.231 114.350 114.554 0.044 0.000 2.696 126 T HA 0.709 5.059 4.350 0.001 0.000 0.291 126 T C -1.063 173.670 174.700 0.055 0.000 1.095 126 T CA -0.218 61.929 62.100 0.078 0.000 1.026 126 T CB 1.401 70.387 68.868 0.196 0.000 1.390 126 T HN 1.335 nan 8.240 nan 0.000 0.513 127 V N 1.381 121.319 119.914 0.041 0.000 2.532 127 V HA 0.593 4.713 4.120 0.001 0.000 0.295 127 V C 1.420 177.517 176.094 0.004 0.000 1.041 127 V CA -0.557 61.724 62.300 -0.031 0.000 0.926 127 V CB 1.062 32.831 31.823 -0.090 0.000 0.992 127 V HN 0.979 nan 8.190 nan 0.000 0.457 128 I N 3.073 123.557 120.570 -0.143 0.000 2.493 128 I HA -0.153 4.017 4.170 0.001 0.000 0.254 128 I C 2.514 178.608 176.117 -0.038 0.000 1.160 128 I CA 1.863 63.102 61.300 -0.102 0.000 1.445 128 I CB 0.272 37.991 38.000 -0.469 0.000 1.086 128 I HN 1.022 nan 8.210 nan 0.000 0.433 129 S N -0.148 115.482 115.700 -0.117 0.000 2.465 129 S HA -0.211 4.259 4.470 0.001 0.000 0.241 129 S C 1.515 176.067 174.600 -0.080 0.000 1.000 129 S CA 1.481 59.631 58.200 -0.084 0.000 0.964 129 S CB -1.067 62.089 63.200 -0.074 0.000 0.763 129 S HN 0.597 nan 8.310 nan 0.000 0.512 130 N N -0.220 118.418 118.700 -0.104 0.000 2.453 130 N HA -0.011 4.729 4.740 0.001 0.000 0.183 130 N C 0.601 175.794 175.510 -0.529 0.000 1.041 130 N CA 1.231 54.090 53.050 -0.319 0.000 0.900 130 N CB -0.072 38.159 38.487 -0.427 0.000 0.961 130 N HN 0.570 nan 8.380 nan 0.000 0.443 131 Y N -0.727 119.565 120.300 -0.012 0.000 2.452 131 Y HA 0.237 4.787 4.550 0.000 0.000 0.262 131 Y C 0.062 175.945 175.900 -0.028 0.000 1.089 131 Y CA -0.471 57.627 58.100 -0.004 0.000 1.262 131 Y CB 0.973 39.446 38.460 0.021 0.000 1.236 131 Y HN -0.201 nan 8.280 nan 0.000 0.512 132 V N -2.659 117.304 119.914 0.082 0.000 3.048 132 V HA 0.549 4.670 4.120 0.001 0.000 0.303 132 V C -0.574 175.510 176.094 -0.016 0.000 1.214 132 V CA -1.004 61.309 62.300 0.023 0.000 0.984 132 V CB 1.576 33.411 31.823 0.020 0.000 1.054 132 V HN -0.087 nan 8.190 nan 0.000 0.430 133 T N 2.681 117.222 114.554 -0.022 0.000 2.781 133 T HA 0.520 4.870 4.350 0.001 0.000 0.305 133 T C 0.023 174.703 174.700 -0.035 0.000 1.001 133 T CA -0.267 61.813 62.100 -0.034 0.000 0.950 133 T CB 1.027 69.877 68.868 -0.029 0.000 0.955 133 T HN 0.683 nan 8.240 nan 0.000 0.471 134 V N 5.075 124.959 119.914 -0.049 0.000 2.655 134 V HA 0.357 4.477 4.120 0.001 0.000 0.300 134 V C 1.114 177.177 176.094 -0.052 0.000 1.044 134 V CA -0.153 62.115 62.300 -0.053 0.000 1.095 134 V CB 0.566 32.350 31.823 -0.065 0.000 0.952 134 V HN 1.080 nan 8.190 nan 0.000 0.485 135 T N 0.302 114.818 114.554 -0.064 0.000 2.773 135 T HA 0.293 4.643 4.350 0.001 0.000 0.278 135 T C 0.886 175.525 174.700 -0.103 0.000 1.011 135 T CA 0.016 62.077 62.100 -0.065 0.000 1.014 135 T CB 1.460 70.299 68.868 -0.050 0.000 1.293 135 T HN 0.518 nan 8.240 nan 0.000 0.554 136 T N 0.497 114.993 114.554 -0.096 0.000 3.072 136 T HA 0.108 4.458 4.350 0.001 0.000 0.266 136 T C 0.031 174.607 174.700 -0.208 0.000 1.127 136 T CA 0.533 62.553 62.100 -0.133 0.000 1.107 136 T CB -0.309 68.506 68.868 -0.090 0.000 0.910 136 T HN 0.547 nan 8.240 nan 0.000 0.513 137 D N -0.097 120.203 120.400 -0.167 0.000 2.228 137 D HA 0.216 4.856 4.640 0.001 0.000 0.247 137 D C -0.622 175.575 176.300 -0.171 0.000 0.995 137 D CA -0.663 53.251 54.000 -0.143 0.000 0.903 137 D CB 1.214 42.003 40.800 -0.019 0.000 1.205 137 D HN 0.278 nan 8.370 nan 0.000 0.459 138 W N 1.193 122.435 121.300 -0.097 0.000 2.223 138 W HA 0.126 4.786 4.660 0.000 0.000 0.334 138 W C 0.859 177.322 176.519 -0.094 0.000 1.334 138 W CA 0.070 57.295 57.345 -0.200 0.000 1.246 138 W CB 0.485 29.660 29.460 -0.475 0.000 1.184 138 W HN 0.097 nan 8.180 nan 0.000 0.563 139 Q N 1.981 121.895 119.800 0.191 0.000 2.331 139 Q HA 0.186 4.526 4.340 0.001 0.000 0.272 139 Q C -1.311 174.780 176.000 0.152 0.000 1.062 139 Q CA -1.094 54.791 55.803 0.137 0.000 0.806 139 Q CB 1.566 30.338 28.738 0.055 0.000 1.312 139 Q HN 0.491 nan 8.270 nan 0.000 0.431 140 H N 1.482 120.583 119.070 0.051 0.000 2.527 140 H HA 0.561 5.118 4.556 0.001 0.000 0.321 140 H C -1.323 173.942 175.328 -0.104 0.000 1.087 140 H CA -0.212 55.832 56.048 -0.006 0.000 1.337 140 H CB 1.153 30.927 29.762 0.021 0.000 1.440 140 H HN 0.309 nan 8.280 nan 0.000 0.490 141 V N 5.575 125.045 119.914 -0.741 0.000 2.656 141 V HA 0.490 4.610 4.120 0.001 0.000 0.307 141 V C -1.536 174.122 176.094 -0.726 0.000 1.051 141 V CA -0.783 61.145 62.300 -0.620 0.000 0.893 141 V CB 1.632 33.105 31.823 -0.582 0.000 0.999 141 V HN 0.828 nan 8.190 nan 0.000 0.426 142 K N 7.292 127.485 120.400 -0.344 0.000 2.413 142 K HA 0.595 4.916 4.320 0.001 0.000 0.257 142 K C -1.268 175.314 176.600 -0.029 0.000 0.946 142 K CA -0.518 55.652 56.287 -0.194 0.000 0.823 142 K CB 2.485 34.803 32.500 -0.302 0.000 1.109 142 K HN 0.667 nan 8.250 nan 0.000 0.427 143 I N 4.568 125.137 120.570 -0.002 0.000 2.328 143 I HA 0.216 4.387 4.170 0.001 0.000 0.287 143 I C -2.326 173.830 176.117 0.066 0.000 1.012 143 I CA -2.585 58.591 61.300 -0.207 0.000 1.195 143 I CB 1.558 39.332 38.000 -0.376 0.000 1.350 143 I HN 0.200 nan 8.210 nan 0.000 0.464 144 P HA 0.107 nan 4.420 nan 0.000 0.267 144 P C 0.835 178.107 177.300 -0.047 0.000 1.209 144 P CA -0.083 62.986 63.100 -0.053 0.000 0.763 144 P CB 0.665 32.366 31.700 0.003 0.000 0.816 145 L N 3.221 124.393 121.223 -0.086 0.000 2.191 145 L HA -0.192 4.148 4.340 0.001 0.000 0.212 145 L C 2.420 179.265 176.870 -0.041 0.000 1.103 145 L CA 1.513 56.322 54.840 -0.053 0.000 0.769 145 L CB -0.604 41.406 42.059 -0.082 0.000 0.908 145 L HN 0.457 nan 8.230 nan 0.000 0.438 146 R N -0.657 119.814 120.500 -0.049 0.000 2.189 146 R HA -0.121 4.219 4.340 0.001 0.000 0.223 146 R C 1.197 177.506 176.300 0.015 0.000 1.092 146 R CA 1.378 57.467 56.100 -0.018 0.000 0.989 146 R CB -0.482 29.802 30.300 -0.027 0.000 0.876 146 R HN 0.190 nan 8.270 nan 0.000 0.457 147 D N 0.420 120.844 120.400 0.040 0.000 2.312 147 D HA 0.011 4.651 4.640 0.001 0.000 0.211 147 D C 1.591 177.928 176.300 0.062 0.000 0.964 147 D CA 0.894 54.947 54.000 0.088 0.000 0.877 147 D CB 0.268 41.184 40.800 0.195 0.000 0.924 147 D HN 0.306 nan 8.370 nan 0.000 0.515 148 L N -1.187 120.049 121.223 0.021 0.000 2.586 148 L HA 0.236 4.576 4.340 0.001 0.000 0.204 148 L C 1.737 178.533 176.870 -0.124 0.000 1.053 148 L CA 0.126 54.948 54.840 -0.030 0.000 0.856 148 L CB 0.151 42.219 42.059 0.015 0.000 1.192 148 L HN -0.113 nan 8.230 nan 0.000 0.484 149 M N -0.005 119.538 119.600 -0.096 0.000 2.561 149 M HA 0.032 4.512 4.480 0.001 0.000 0.238 149 M C 1.046 177.385 176.300 0.066 0.000 1.131 149 M CA 0.618 55.885 55.300 -0.055 0.000 1.046 149 M CB 0.121 32.747 32.600 0.043 0.000 1.532 149 M HN 0.045 nan 8.290 nan 0.000 0.497 150 K N 0.781 121.198 120.400 0.029 0.000 2.367 150 K HA 0.324 4.644 4.320 0.001 0.000 0.194 150 K C 0.454 177.084 176.600 0.049 0.000 1.027 150 K CA 0.121 56.437 56.287 0.048 0.000 1.075 150 K CB 0.472 32.990 32.500 0.031 0.000 0.845 150 K HN 0.358 nan 8.250 nan 0.000 0.529 151 I N 4.022 124.611 120.570 0.032 0.000 2.752 151 I HA -0.159 4.012 4.170 0.001 0.000 0.289 151 I C 0.997 177.156 176.117 0.070 0.000 1.197 151 I CA 0.070 61.390 61.300 0.034 0.000 1.432 151 I CB 0.173 38.173 38.000 -0.001 0.000 1.359 151 I HN 0.139 nan 8.210 nan 0.000 0.571 152 N N 5.494 124.229 118.700 0.058 0.000 2.482 152 N HA -0.104 4.636 4.740 0.001 0.000 0.220 152 N C 0.321 175.877 175.510 0.076 0.000 1.255 152 N CA -0.142 52.946 53.050 0.063 0.000 0.850 152 N CB -0.627 37.883 38.487 0.038 0.000 1.127 152 N HN 0.636 nan 8.380 nan 0.000 0.475 153 N N -1.032 117.734 118.700 0.111 0.000 2.235 153 N HA 0.169 4.910 4.740 0.001 0.000 0.209 153 N C 1.025 176.668 175.510 0.221 0.000 1.122 153 N CA 0.163 53.294 53.050 0.134 0.000 0.845 153 N CB -0.043 38.515 38.487 0.117 0.000 1.004 153 N HN 0.286 nan 8.380 nan 0.000 0.499 154 G N -0.290 108.641 108.800 0.219 0.000 2.194 154 G HA2 -0.275 3.686 3.960 0.001 0.000 0.236 154 G HA3 -0.275 3.686 3.960 0.001 0.000 0.236 154 G C -0.233 174.771 174.900 0.173 0.000 0.987 154 G CA -0.128 45.119 45.100 0.246 0.000 0.635 154 G HN 0.410 nan 8.290 nan 0.000 0.520 155 F N 2.427 122.411 119.950 0.057 0.000 2.612 155 F HA 0.423 4.951 4.527 0.000 0.000 0.389 155 F C 0.420 176.226 175.800 0.011 0.000 1.055 155 F CA 0.370 58.386 58.000 0.026 0.000 1.232 155 F CB 0.723 39.744 39.000 0.035 0.000 1.044 155 F HN 0.084 nan 8.300 nan 0.000 0.560 156 D N 8.933 128.957 120.400 -0.626 0.000 2.472 156 D HA 0.301 4.942 4.640 0.001 0.000 0.234 156 D C -1.893 174.037 176.300 -0.617 0.000 1.088 156 D CA -2.552 51.186 54.000 -0.436 0.000 0.882 156 D CB 1.182 41.806 40.800 -0.294 0.000 1.037 156 D HN 0.211 nan 8.370 nan 0.000 0.520 157 P HA -0.119 nan 4.420 nan 0.000 0.229 157 P C 0.884 178.106 177.300 -0.130 0.000 1.150 157 P CA 0.622 63.646 63.100 -0.125 0.000 0.765 157 P CB 0.080 31.827 31.700 0.079 0.000 0.783 158 S N -2.397 113.213 115.700 -0.149 0.000 2.575 158 S HA 0.145 4.615 4.470 0.001 0.000 0.215 158 S C 1.126 175.642 174.600 -0.138 0.000 0.966 158 S CA -0.024 58.106 58.200 -0.117 0.000 0.911 158 S CB -0.479 62.669 63.200 -0.086 0.000 0.780 158 S HN -0.060 nan 8.310 nan 0.000 0.514 159 S N 1.301 116.882 115.700 -0.197 0.000 2.835 159 S HA 0.360 4.830 4.470 0.001 0.000 0.248 159 S C -0.247 174.243 174.600 -0.185 0.000 1.070 159 S CA -0.511 57.581 58.200 -0.180 0.000 1.090 159 S CB 0.823 63.901 63.200 -0.204 0.000 0.978 159 S HN 0.327 nan 8.310 nan 0.000 0.510 160 V N 3.030 122.862 119.914 -0.136 0.000 2.572 160 V HA 0.176 4.296 4.120 0.001 0.000 0.291 160 V C 1.661 177.771 176.094 0.027 0.000 1.039 160 V CA 0.680 62.957 62.300 -0.039 0.000 1.055 160 V CB 0.951 32.784 31.823 0.018 0.000 0.969 160 V HN 0.699 nan 8.190 nan 0.000 0.482 161 T N -0.285 114.300 114.554 0.051 0.000 3.026 161 T HA 0.176 4.526 4.350 0.001 0.000 0.245 161 T C 0.416 175.096 174.700 -0.033 0.000 1.004 161 T CA 0.073 62.191 62.100 0.031 0.000 1.069 161 T CB 0.297 69.216 68.868 0.085 0.000 1.005 161 T HN 0.561 nan 8.240 nan 0.000 0.472 162 C N 1.423 120.738 119.300 0.024 0.000 2.797 162 C HA 0.805 5.266 4.460 0.001 0.000 0.306 162 C C -0.653 174.337 174.990 -0.000 0.000 1.207 162 C CA -1.346 57.628 59.018 -0.073 0.000 1.507 162 C CB 1.630 29.296 27.740 -0.124 0.000 2.028 162 C HN 0.671 nan 8.230 nan 0.000 0.475 163 L N 2.931 124.036 121.223 -0.197 0.000 2.349 163 L HA 0.735 5.076 4.340 0.001 0.000 0.275 163 L C -0.528 175.996 176.870 -0.577 0.000 1.115 163 L CA 0.461 54.999 54.840 -0.504 0.000 0.820 163 L CB 0.953 42.667 42.059 -0.575 0.000 1.135 163 L HN 0.540 nan 8.230 nan 0.000 0.445 164 V N 5.701 125.260 119.914 -0.591 0.000 2.487 164 V HA 0.472 4.593 4.120 0.001 0.000 0.298 164 V C -0.439 175.438 176.094 -0.362 0.000 1.028 164 V CA -0.455 61.606 62.300 -0.399 0.000 0.860 164 V CB 1.215 32.945 31.823 -0.155 0.000 0.991 164 V HN 0.571 nan 8.190 nan 0.000 0.427 165 F N 2.795 122.735 119.950 -0.018 0.000 2.469 165 F HA 0.797 5.325 4.527 0.000 0.000 0.332 165 F C 0.564 176.391 175.800 0.045 0.000 1.103 165 F CA -0.522 57.535 58.000 0.095 0.000 0.979 165 F CB 2.277 41.351 39.000 0.123 0.000 1.137 165 F HN 0.603 nan 8.300 nan 0.000 0.463 166 S N 1.098 116.798 115.700 -0.000 0.000 2.656 166 S HA 0.427 4.897 4.470 0.001 0.000 0.273 166 S C -1.164 172.814 174.600 -1.038 0.000 1.168 166 S CA -1.351 56.447 58.200 -0.669 0.000 0.817 166 S CB 1.665 64.691 63.200 -0.290 0.000 1.146 166 S HN 0.644 nan 8.310 nan 0.000 0.475 167 K N 0.075 119.638 120.400 -1.394 0.000 2.472 167 K HA 0.176 4.496 4.320 0.001 0.000 0.280 167 K C 0.811 177.229 176.600 -0.302 0.000 1.028 167 K CA -0.126 55.656 56.287 -0.841 0.000 1.045 167 K CB 0.539 32.643 32.500 -0.660 0.000 0.902 167 K HN 0.656 nan 8.250 nan 0.000 0.478 168 R N 3.587 124.002 120.500 -0.142 0.000 2.040 168 R HA 0.132 4.473 4.340 0.001 0.000 0.209 168 R C -0.290 175.815 176.300 -0.325 0.000 1.281 168 R CA 1.151 57.057 56.100 -0.324 0.000 1.064 168 R CB -0.097 29.907 30.300 -0.494 0.000 0.950 168 R HN 0.615 nan 8.270 nan 0.000 0.462 169 Y N -0.895 119.475 120.300 0.116 0.000 2.568 169 Y HA 0.552 5.102 4.550 0.000 0.000 0.327 169 Y C 0.962 176.987 175.900 0.207 0.000 1.163 169 Y CA -0.692 57.482 58.100 0.123 0.000 1.219 169 Y CB 1.411 39.924 38.460 0.088 0.000 1.308 169 Y HN 0.240 nan 8.280 nan 0.000 0.503 170 A N -0.530 122.499 122.820 0.349 0.000 2.169 170 A HA 0.029 4.349 4.320 0.001 0.000 0.212 170 A C -0.029 177.713 177.584 0.263 0.000 1.153 170 A CA 0.118 52.322 52.037 0.278 0.000 0.756 170 A CB -0.756 18.357 19.000 0.188 0.000 0.813 170 A HN 0.726 nan 8.150 nan 0.000 0.471 171 D N 2.216 122.780 120.400 0.272 0.000 2.458 171 D HA 0.233 4.874 4.640 0.001 0.000 0.243 171 D C -2.389 174.076 176.300 0.274 0.000 1.146 171 D CA -1.002 53.125 54.000 0.213 0.000 0.877 171 D CB 0.193 41.093 40.800 0.166 0.000 1.176 171 D HN 0.225 nan 8.370 nan 0.000 0.461 172 P HA 0.187 nan 4.420 nan 0.000 0.269 172 P C -0.570 176.819 177.300 0.148 0.000 1.209 172 P CA -0.184 62.947 63.100 0.052 0.000 0.776 172 P CB 0.308 31.988 31.700 -0.033 0.000 0.876 173 F N -1.682 118.195 119.950 -0.123 0.000 2.741 173 F HA 0.714 5.241 4.527 0.001 0.000 0.313 173 F C -1.564 174.081 175.800 -0.258 0.000 1.153 173 F CA -0.822 57.099 58.000 -0.132 0.000 0.931 173 F CB 1.100 40.071 39.000 -0.048 0.000 1.335 173 F HN 0.134 nan 8.300 nan 0.000 0.460 174 T N 2.212 116.679 114.554 -0.146 0.000 2.928 174 T HA 0.634 4.984 4.350 0.001 0.000 0.296 174 T C -0.936 173.548 174.700 -0.359 0.000 1.000 174 T CA -0.621 61.191 62.100 -0.480 0.000 0.989 174 T CB 1.409 69.908 68.868 -0.615 0.000 1.005 174 T HN 1.097 nan 8.240 nan 0.000 0.442 175 V N -0.469 119.156 119.914 -0.481 0.000 3.046 175 V HA 0.806 4.927 4.120 0.001 0.000 0.316 175 V C -1.288 174.388 176.094 -0.696 0.000 1.104 175 V CA -1.104 60.950 62.300 -0.410 0.000 1.006 175 V CB 2.360 34.032 31.823 -0.253 0.000 1.058 175 V HN 0.879 nan 8.190 nan 0.000 0.440 176 W N 1.204 122.278 121.300 -0.376 0.000 2.702 176 W HA 0.697 5.357 4.660 0.000 0.000 0.331 176 W C -1.456 174.944 176.519 -0.198 0.000 1.049 176 W CA -0.651 56.571 57.345 -0.206 0.000 1.230 176 W CB 2.223 31.632 29.460 -0.085 0.000 1.408 176 W HN 0.558 nan 8.180 nan 0.000 0.492 177 F N 1.489 121.613 119.950 0.289 0.000 2.492 177 F HA 0.435 4.962 4.527 0.000 0.000 0.327 177 F C 0.507 176.549 175.800 0.403 0.000 1.079 177 F CA -0.573 57.605 58.000 0.297 0.000 0.967 177 F CB 2.067 41.070 39.000 0.006 0.000 1.169 177 F HN 0.004 nan 8.300 nan 0.000 0.472 178 S N 1.006 117.106 115.700 0.666 0.000 2.548 178 S HA 0.425 4.895 4.470 0.001 0.000 0.286 178 S C -0.963 173.993 174.600 0.593 0.000 1.098 178 S CA -0.558 57.995 58.200 0.588 0.000 0.930 178 S CB 1.122 64.478 63.200 0.261 0.000 1.070 178 S HN 0.747 nan 8.310 nan 0.000 0.480 179 D N 1.800 122.521 120.400 0.535 0.000 2.735 179 D HA -0.164 4.476 4.640 0.001 0.000 0.235 179 D C -0.542 176.007 176.300 0.415 0.000 1.175 179 D CA 0.823 55.038 54.000 0.358 0.000 0.683 179 D CB -1.506 39.457 40.800 0.273 0.000 1.008 179 D HN 0.581 nan 8.370 nan 0.000 0.416 180 I N 1.284 122.132 120.570 0.462 0.000 2.396 180 I HA 0.176 4.346 4.170 0.001 0.000 0.289 180 I C 0.937 177.216 176.117 0.269 0.000 1.056 180 I CA 0.169 61.706 61.300 0.396 0.000 1.365 180 I CB 0.526 38.698 38.000 0.287 0.000 1.407 180 I HN 0.144 nan 8.210 nan 0.000 0.509 181 K N 6.027 126.589 120.400 0.271 0.000 2.556 181 K HA 0.593 4.914 4.320 0.001 0.000 0.274 181 K C -1.572 175.151 176.600 0.206 0.000 0.966 181 K CA -0.966 55.436 56.287 0.191 0.000 0.865 181 K CB 2.069 34.669 32.500 0.166 0.000 1.444 181 K HN 0.201 nan 8.250 nan 0.000 0.433 182 I N 2.380 123.029 120.570 0.132 0.000 2.336 182 I HA 0.293 4.463 4.170 0.001 0.000 0.292 182 I C 0.153 176.378 176.117 0.180 0.000 0.991 182 I CA -0.223 61.148 61.300 0.118 0.000 1.227 182 I CB 0.854 38.805 38.000 -0.082 0.000 1.366 182 I HN 0.913 nan 8.210 nan 0.000 0.466 183 T N 1.851 116.576 114.554 0.285 0.000 2.916 183 T HA 0.745 5.096 4.350 0.001 0.000 0.292 183 T C -0.471 174.459 174.700 0.383 0.000 1.055 183 T CA -0.816 61.483 62.100 0.333 0.000 1.009 183 T CB 2.420 71.450 68.868 0.269 0.000 1.118 183 T HN 0.523 nan 8.240 nan 0.000 0.497 184 S N -0.396 115.470 115.700 0.276 0.000 2.537 184 S HA 0.383 4.853 4.470 0.001 0.000 0.270 184 S C 0.184 174.826 174.600 0.070 0.000 1.142 184 S CA -0.639 57.641 58.200 0.133 0.000 0.870 184 S CB 2.001 65.161 63.200 -0.066 0.000 1.112 184 S HN 0.846 nan 8.310 nan 0.000 0.466 185 E N 0.938 121.179 120.200 0.070 0.000 2.318 185 E HA 0.038 4.389 4.350 0.001 0.000 0.193 185 E C -0.293 176.306 176.600 -0.002 0.000 0.998 185 E CA 0.264 56.693 56.400 0.048 0.000 0.859 185 E CB 0.128 29.873 29.700 0.076 0.000 0.812 185 E HN 0.594 nan 8.360 nan 0.000 0.492 186 D N 1.258 121.634 120.400 -0.041 0.000 2.364 186 D HA 0.026 4.666 4.640 0.001 0.000 0.236 186 D C 0.237 176.488 176.300 -0.081 0.000 1.221 186 D CA 0.407 54.367 54.000 -0.066 0.000 0.891 186 D CB 0.397 41.138 40.800 -0.099 0.000 1.190 186 D HN -0.033 nan 8.370 nan 0.000 0.449 187 N N 0.000 118.659 118.700 -0.068 0.000 1.763 187 N HA 0.000 4.740 4.740 0.001 0.000 0.220 187 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 187 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 187 N HN 0.000 nan 8.380 nan 0.000 0.667