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 1g8s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEDIKIKEIF ENIYEVDLGD GLKRIATKSI VKGKKVYDEK IIKIGDEEYR DATA SEQUENCE IWNPNKSKLA AAIIKGLKVM PIKRDSKILY LGASAGTTPS HVADIADKGI DATA SEQUENCE VYAIEYAPRI MRELLDACAE RENIIPILGD ANKPQEYANI VEKVDVIYED DATA SEQUENCE VAQPNQAEIL IKNAKWFLKK GGYGMIAIKA RSIDVTKDPK EIFKEQKEIL DATA SEQUENCE EAGGFKIVDE VDIEPFEKDH VMFVGIWEGK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 E N 1.037 121.233 120.200 -0.006 0.000 2.281 2 E HA 0.474 4.824 4.350 0.001 0.000 0.262 2 E C -1.466 175.128 176.600 -0.009 0.000 0.933 2 E CA -0.626 55.770 56.400 -0.007 0.000 0.809 2 E CB 1.473 31.170 29.700 -0.006 0.000 1.242 2 E HN 0.621 nan 8.360 nan 0.000 0.418 3 D N 0.830 121.224 120.400 -0.010 0.000 2.419 3 D HA 0.167 4.807 4.640 0.001 0.000 0.236 3 D C -0.008 176.283 176.300 -0.016 0.000 1.165 3 D CA 0.552 54.544 54.000 -0.013 0.000 0.882 3 D CB 0.531 41.324 40.800 -0.012 0.000 1.201 3 D HN 0.228 nan 8.370 nan 0.000 0.443 4 I N 1.204 121.761 120.570 -0.021 0.000 2.509 4 I HA 0.308 4.478 4.170 0.001 0.000 0.293 4 I C 0.069 176.164 176.117 -0.036 0.000 1.020 4 I CA -0.749 60.534 61.300 -0.029 0.000 1.088 4 I CB 1.875 39.855 38.000 -0.034 0.000 1.267 4 I HN 0.032 nan 8.210 nan 0.000 0.430 5 K N 7.150 127.526 120.400 -0.040 0.000 2.541 5 K HA 0.608 4.928 4.320 0.001 0.000 0.250 5 K C -1.768 174.800 176.600 -0.055 0.000 0.950 5 K CA -0.461 55.801 56.287 -0.042 0.000 0.805 5 K CB 1.785 34.270 32.500 -0.026 0.000 1.166 5 K HN 0.567 nan 8.250 nan 0.000 0.430 6 I N 5.587 126.108 120.570 -0.081 0.000 2.382 6 I HA 0.291 4.461 4.170 0.001 0.000 0.285 6 I C -0.676 175.434 176.117 -0.012 0.000 1.007 6 I CA -0.718 60.521 61.300 -0.101 0.000 1.142 6 I CB 1.585 39.393 38.000 -0.320 0.000 1.289 6 I HN 0.564 nan 8.210 nan 0.000 0.453 7 K N 5.158 125.594 120.400 0.059 0.000 2.375 7 K HA 0.526 4.846 4.320 0.001 0.000 0.249 7 K C -0.776 175.902 176.600 0.131 0.000 0.942 7 K CA -0.880 55.462 56.287 0.092 0.000 0.806 7 K CB 2.512 35.025 32.500 0.021 0.000 1.227 7 K HN 0.412 nan 8.250 nan 0.000 0.430 8 E N 3.510 123.777 120.200 0.111 0.000 2.360 8 E HA 0.185 4.535 4.350 0.001 0.000 0.269 8 E C -0.486 176.011 176.600 -0.172 0.000 1.022 8 E CA -0.610 55.704 56.400 -0.144 0.000 0.887 8 E CB 0.544 30.183 29.700 -0.102 0.000 0.990 8 E HN 0.589 nan 8.360 nan 0.000 0.426 9 I N 1.080 121.502 120.570 -0.247 0.000 2.892 9 I HA 0.492 4.662 4.170 0.001 0.000 0.306 9 I C 0.110 176.109 176.117 -0.198 0.000 1.078 9 I CA -1.091 60.028 61.300 -0.302 0.000 1.032 9 I CB 1.004 38.770 38.000 -0.388 0.000 1.229 9 I HN 0.774 nan 8.210 nan 0.000 0.435 10 F N 0.378 120.282 119.950 -0.077 0.000 3.078 10 F HA -0.339 4.188 4.527 0.001 0.000 0.250 10 F C 0.651 176.404 175.800 -0.078 0.000 1.463 10 F CA 1.523 59.484 58.000 -0.065 0.000 1.788 10 F CB -0.723 38.246 39.000 -0.053 0.000 0.886 10 F HN 0.785 nan 8.300 nan 0.000 0.305 11 E N 0.733 121.037 120.200 0.174 0.000 2.244 11 E HA 0.273 4.623 4.350 0.001 0.000 0.260 11 E C -0.383 176.218 176.600 0.001 0.000 0.884 11 E CA -0.002 56.426 56.400 0.047 0.000 0.777 11 E CB 1.183 30.914 29.700 0.052 0.000 1.197 11 E HN 0.526 nan 8.360 nan 0.000 0.416 12 N N 3.529 122.177 118.700 -0.087 0.000 2.747 12 N HA -0.185 4.555 4.740 0.001 0.000 0.249 12 N C -0.962 174.455 175.510 -0.156 0.000 1.107 12 N CA 0.432 53.434 53.050 -0.079 0.000 0.707 12 N CB -0.464 38.062 38.487 0.065 0.000 1.054 12 N HN 0.458 nan 8.380 nan 0.000 0.555 13 I N 0.582 120.913 120.570 -0.398 0.000 2.785 13 I HA 0.405 4.575 4.170 0.001 0.000 0.302 13 I C -0.910 174.866 176.117 -0.569 0.000 1.069 13 I CA -0.776 60.440 61.300 -0.139 0.000 1.045 13 I CB 1.593 39.722 38.000 0.215 0.000 1.236 13 I HN -0.082 nan 8.210 nan 0.000 0.429 14 Y N 2.111 122.551 120.300 0.233 0.000 2.406 14 Y HA 0.344 4.894 4.550 0.001 0.000 0.340 14 Y C -0.114 175.848 175.900 0.104 0.000 0.975 14 Y CA -0.828 57.365 58.100 0.155 0.000 1.056 14 Y CB 1.653 40.225 38.460 0.187 0.000 1.210 14 Y HN 0.447 nan 8.280 nan 0.000 0.448 15 E N 2.427 122.707 120.200 0.134 0.000 2.259 15 E HA 0.532 4.883 4.350 0.001 0.000 0.281 15 E C -1.518 175.117 176.600 0.059 0.000 1.027 15 E CA -0.487 55.955 56.400 0.069 0.000 0.838 15 E CB 0.988 30.690 29.700 0.004 0.000 1.066 15 E HN 0.487 nan 8.360 nan 0.000 0.401 16 V N 4.967 124.907 119.914 0.044 0.000 2.350 16 V HA 0.160 4.280 4.120 0.001 0.000 0.285 16 V C -0.548 175.547 176.094 0.001 0.000 1.014 16 V CA -0.739 61.566 62.300 0.009 0.000 0.831 16 V CB 1.436 33.271 31.823 0.020 0.000 1.000 16 V HN 0.661 nan 8.190 nan 0.000 0.433 17 D N 4.594 124.986 120.400 -0.013 0.000 2.441 17 D HA 0.363 5.004 4.640 0.001 0.000 0.231 17 D C 0.552 176.843 176.300 -0.015 0.000 1.073 17 D CA -0.304 53.690 54.000 -0.010 0.000 0.850 17 D CB 1.623 42.415 40.800 -0.013 0.000 1.062 17 D HN 0.420 nan 8.370 nan 0.000 0.524 18 L N 2.684 123.902 121.223 -0.008 0.000 2.592 18 L HA 0.256 4.596 4.340 0.001 0.000 0.227 18 L C 1.557 178.423 176.870 -0.007 0.000 1.127 18 L CA 0.268 55.103 54.840 -0.009 0.000 0.884 18 L CB -0.043 42.014 42.059 -0.003 0.000 1.065 18 L HN 0.710 nan 8.230 nan 0.000 0.457 19 G N 1.436 110.233 108.800 -0.006 0.000 2.147 19 G HA2 -0.275 3.686 3.960 0.001 0.000 0.244 19 G HA3 -0.275 3.686 3.960 0.001 0.000 0.244 19 G C 0.278 175.177 174.900 -0.002 0.000 1.005 19 G CA 0.518 45.615 45.100 -0.005 0.000 0.713 19 G HN 0.599 nan 8.290 nan 0.000 0.515 20 D N -0.873 119.527 120.400 0.001 0.000 2.440 20 D HA 0.389 5.029 4.640 0.001 0.000 0.216 20 D C 1.667 177.969 176.300 0.005 0.000 1.150 20 D CA 0.313 54.315 54.000 0.003 0.000 0.832 20 D CB -0.393 40.410 40.800 0.006 0.000 0.992 20 D HN 1.453 nan 8.370 nan 0.000 0.502 21 G N 0.637 109.439 108.800 0.003 0.000 2.184 21 G HA2 -0.273 3.687 3.960 0.001 0.000 0.264 21 G HA3 -0.273 3.687 3.960 0.001 0.000 0.264 21 G C 0.032 174.938 174.900 0.009 0.000 0.975 21 G CA 0.473 45.576 45.100 0.004 0.000 0.642 21 G HN 0.417 nan 8.290 nan 0.000 0.536 22 L N 0.358 121.589 121.223 0.014 0.000 2.307 22 L HA 0.458 4.799 4.340 0.001 0.000 0.282 22 L C 0.624 177.508 176.870 0.023 0.000 1.051 22 L CA -0.819 54.035 54.840 0.023 0.000 0.804 22 L CB 1.297 43.373 42.059 0.029 0.000 1.197 22 L HN 0.005 nan 8.230 nan 0.000 0.431 23 K N 4.067 124.485 120.400 0.031 0.000 2.297 23 K HA 0.489 4.810 4.320 0.001 0.000 0.286 23 K C -0.669 175.945 176.600 0.023 0.000 1.053 23 K CA -0.370 55.931 56.287 0.023 0.000 0.940 23 K CB 0.942 33.457 32.500 0.025 0.000 1.019 23 K HN 0.513 nan 8.250 nan 0.000 0.475 24 R N 2.601 123.112 120.500 0.019 0.000 2.740 24 R HA 0.562 4.902 4.340 0.001 0.000 0.273 24 R C -0.584 175.741 176.300 0.042 0.000 0.998 24 R CA -0.858 55.258 56.100 0.026 0.000 0.900 24 R CB 1.636 31.959 30.300 0.039 0.000 1.223 24 R HN 0.652 nan 8.270 nan 0.000 0.466 25 I N -1.995 118.615 120.570 0.066 0.000 3.074 25 I HA 0.978 5.148 4.170 0.001 0.000 0.310 25 I C -1.136 175.135 176.117 0.258 0.000 1.153 25 I CA -1.018 60.367 61.300 0.141 0.000 0.993 25 I CB 2.599 40.655 38.000 0.093 0.000 1.237 25 I HN 0.713 nan 8.210 nan 0.000 0.443 26 A N 1.526 124.570 122.820 0.373 0.000 2.599 26 A HA 0.882 5.202 4.320 0.001 0.000 0.290 26 A C -0.680 177.214 177.584 0.516 0.000 1.101 26 A CA -0.220 52.075 52.037 0.430 0.000 0.674 26 A CB 1.580 20.796 19.000 0.361 0.000 1.277 26 A HN 0.987 nan 8.150 nan 0.000 0.419 27 T N -1.106 113.689 114.554 0.401 0.000 2.924 27 T HA 0.669 5.020 4.350 0.001 0.000 0.291 27 T C -0.631 174.155 174.700 0.144 0.000 1.045 27 T CA -0.817 61.474 62.100 0.318 0.000 1.015 27 T CB 1.472 70.392 68.868 0.086 0.000 1.103 27 T HN 0.552 nan 8.240 nan 0.000 0.496 28 K N 1.830 122.257 120.400 0.044 0.000 2.284 28 K HA 0.328 4.649 4.320 0.001 0.000 0.287 28 K C 0.341 176.820 176.600 -0.202 0.000 1.081 28 K CA -0.295 55.825 56.287 -0.278 0.000 0.910 28 K CB 0.960 33.281 32.500 -0.298 0.000 1.088 28 K HN 0.688 nan 8.250 nan 0.000 0.478 29 S N 3.253 118.813 115.700 -0.233 0.000 2.546 29 S HA 0.005 4.476 4.470 0.001 0.000 0.290 29 S C 1.198 175.695 174.600 -0.171 0.000 1.290 29 S CA -0.451 57.633 58.200 -0.194 0.000 1.069 29 S CB 0.157 63.248 63.200 -0.181 0.000 0.846 29 S HN 0.581 nan 8.310 nan 0.000 0.495 30 I N 2.632 123.111 120.570 -0.152 0.000 3.883 30 I HA 0.385 4.556 4.170 0.001 0.000 0.326 30 I C -0.445 175.603 176.117 -0.115 0.000 1.283 30 I CA -0.199 61.026 61.300 -0.125 0.000 1.161 30 I CB 0.403 38.335 38.000 -0.114 0.000 1.012 30 I HN 0.284 nan 8.210 nan 0.000 0.421 31 V N 2.669 122.509 119.914 -0.123 0.000 2.383 31 V HA 0.270 4.391 4.120 0.001 0.000 0.264 31 V C -0.078 175.952 176.094 -0.106 0.000 1.001 31 V CA -0.753 61.483 62.300 -0.106 0.000 0.828 31 V CB 0.794 32.554 31.823 -0.106 0.000 1.069 31 V HN 0.231 nan 8.190 nan 0.000 0.451 32 K N 2.035 122.376 120.400 -0.099 0.000 2.436 32 K HA 0.448 4.768 4.320 0.001 0.000 0.275 32 K C 1.329 177.883 176.600 -0.078 0.000 0.999 32 K CA 0.799 57.030 56.287 -0.093 0.000 0.980 32 K CB 0.576 33.024 32.500 -0.087 0.000 0.919 32 K HN 0.903 nan 8.250 nan 0.000 0.484 33 G N 1.578 110.334 108.800 -0.074 0.000 2.176 33 G HA2 -0.311 3.649 3.960 0.001 0.000 0.253 33 G HA3 -0.311 3.649 3.960 0.001 0.000 0.253 33 G C -0.102 174.759 174.900 -0.064 0.000 0.979 33 G CA 0.378 45.441 45.100 -0.062 0.000 0.641 33 G HN 0.546 nan 8.290 nan 0.000 0.530 34 K N 0.561 120.914 120.400 -0.077 0.000 2.345 34 K HA 0.586 4.907 4.320 0.001 0.000 0.255 34 K C -0.445 176.098 176.600 -0.096 0.000 0.934 34 K CA -0.882 55.358 56.287 -0.078 0.000 0.801 34 K CB 0.842 33.296 32.500 -0.077 0.000 1.137 34 K HN 0.058 nan 8.250 nan 0.000 0.424 35 K N 3.617 123.962 120.400 -0.091 0.000 2.263 35 K HA 0.165 4.486 4.320 0.001 0.000 0.272 35 K C 0.748 177.290 176.600 -0.097 0.000 1.033 35 K CA -0.531 55.683 56.287 -0.123 0.000 0.884 35 K CB 1.847 34.275 32.500 -0.120 0.000 1.107 35 K HN 0.366 nan 8.250 nan 0.000 0.460 36 V N 2.576 122.430 119.914 -0.100 0.000 2.379 36 V HA -0.211 3.910 4.120 0.001 0.000 0.245 36 V C 0.931 177.106 176.094 0.134 0.000 1.044 36 V CA 1.341 63.651 62.300 0.016 0.000 1.036 36 V CB -0.519 31.344 31.823 0.066 0.000 0.664 36 V HN 0.803 nan 8.190 nan 0.000 0.453 37 Y N -1.799 118.487 120.300 -0.024 0.000 2.658 37 Y HA 0.623 5.174 4.550 0.001 0.000 0.273 37 Y C 0.109 176.022 175.900 0.021 0.000 0.992 37 Y CA -0.673 57.431 58.100 0.006 0.000 1.105 37 Y CB -0.500 37.978 38.460 0.029 0.000 1.188 37 Y HN 0.196 nan 8.280 nan 0.000 0.616 38 D N 1.728 122.045 120.400 -0.138 0.000 2.837 38 D HA -0.209 4.431 4.640 0.001 0.000 0.230 38 D C 0.067 176.230 176.300 -0.228 0.000 1.152 38 D CA 1.451 55.373 54.000 -0.130 0.000 0.736 38 D CB -0.343 40.442 40.800 -0.025 0.000 1.084 38 D HN 0.815 nan 8.370 nan 0.000 0.429 39 E N -0.033 119.870 120.200 -0.494 0.000 2.392 39 E HA 0.125 4.476 4.350 0.001 0.000 0.259 39 E C 0.276 176.764 176.600 -0.187 0.000 1.108 39 E CA -0.192 55.936 56.400 -0.454 0.000 0.916 39 E CB 0.713 29.995 29.700 -0.697 0.000 0.989 39 E HN 0.071 nan 8.360 nan 0.000 0.432 40 K N 1.829 122.179 120.400 -0.082 0.000 2.237 40 K HA 0.378 4.698 4.320 0.001 0.000 0.270 40 K C 0.135 176.726 176.600 -0.016 0.000 1.015 40 K CA -0.325 55.943 56.287 -0.031 0.000 0.949 40 K CB 0.616 33.120 32.500 0.006 0.000 0.976 40 K HN 0.512 nan 8.250 nan 0.000 0.472 41 I N 2.965 123.529 120.570 -0.009 0.000 2.608 41 I HA 0.349 4.519 4.170 0.001 0.000 0.295 41 I C -0.234 175.903 176.117 0.033 0.000 1.049 41 I CA -0.859 60.448 61.300 0.010 0.000 1.063 41 I CB 1.789 39.776 38.000 -0.021 0.000 1.248 41 I HN 0.325 nan 8.210 nan 0.000 0.424 42 I N 5.771 126.387 120.570 0.077 0.000 2.359 42 I HA 0.275 4.446 4.170 0.001 0.000 0.284 42 I C -0.177 176.014 176.117 0.124 0.000 1.018 42 I CA -0.515 60.833 61.300 0.080 0.000 1.173 42 I CB 1.193 39.230 38.000 0.061 0.000 1.326 42 I HN 0.413 nan 8.210 nan 0.000 0.462 43 K N 7.361 127.799 120.400 0.064 0.000 2.253 43 K HA 0.485 4.805 4.320 0.001 0.000 0.277 43 K C -0.944 175.689 176.600 0.055 0.000 1.053 43 K CA -0.535 55.782 56.287 0.050 0.000 0.892 43 K CB 0.861 33.366 32.500 0.008 0.000 1.102 43 K HN 0.449 nan 8.250 nan 0.000 0.469 44 I N 5.088 125.709 120.570 0.084 0.000 2.405 44 I HA 0.238 4.408 4.170 0.001 0.000 0.280 44 I C 1.039 177.177 176.117 0.035 0.000 1.027 44 I CA 0.022 61.362 61.300 0.068 0.000 1.161 44 I CB -0.005 38.066 38.000 0.119 0.000 1.300 44 I HN 1.054 nan 8.210 nan 0.000 0.463 45 G N 7.004 115.812 108.800 0.012 0.000 2.574 45 G HA2 -0.379 3.581 3.960 0.001 0.000 0.301 45 G HA3 -0.379 3.581 3.960 0.001 0.000 0.301 45 G C 0.442 175.333 174.900 -0.016 0.000 1.166 45 G CA 0.883 45.982 45.100 -0.002 0.000 0.971 45 G HN 0.633 nan 8.290 nan 0.000 0.542 46 D N 0.766 121.149 120.400 -0.028 0.000 2.367 46 D HA 0.251 4.892 4.640 0.001 0.000 0.207 46 D C 0.726 176.980 176.300 -0.077 0.000 1.034 46 D CA 0.610 54.582 54.000 -0.046 0.000 0.861 46 D CB 0.094 40.866 40.800 -0.045 0.000 0.943 46 D HN 0.489 nan 8.370 nan 0.000 0.515 47 E N 1.087 121.234 120.200 -0.088 0.000 2.338 47 E HA 0.210 4.560 4.350 0.001 0.000 0.272 47 E C -0.339 176.142 176.600 -0.198 0.000 1.029 47 E CA 0.123 56.409 56.400 -0.190 0.000 0.872 47 E CB 1.147 30.714 29.700 -0.222 0.000 1.015 47 E HN 0.395 nan 8.360 nan 0.000 0.417 48 E N 2.635 122.658 120.200 -0.295 0.000 2.185 48 E HA 0.223 4.574 4.350 0.001 0.000 0.261 48 E C -1.101 175.315 176.600 -0.307 0.000 0.879 48 E CA -0.534 55.748 56.400 -0.196 0.000 0.756 48 E CB 1.071 30.693 29.700 -0.129 0.000 1.152 48 E HN 0.337 nan 8.360 nan 0.000 0.416 49 Y N 1.758 122.008 120.300 -0.083 0.000 2.367 49 Y HA 0.252 4.803 4.550 0.001 0.000 0.342 49 Y C 0.541 176.435 175.900 -0.010 0.000 0.979 49 Y CA -0.635 57.427 58.100 -0.062 0.000 1.161 49 Y CB 0.822 39.237 38.460 -0.075 0.000 1.155 49 Y HN 0.174 nan 8.280 nan 0.000 0.503 50 R N 4.038 124.609 120.500 0.119 0.000 2.216 50 R HA 0.288 4.628 4.340 0.001 0.000 0.332 50 R C -0.614 175.838 176.300 0.253 0.000 1.056 50 R CA -0.679 55.492 56.100 0.119 0.000 0.901 50 R CB 0.672 30.987 30.300 0.025 0.000 1.039 50 R HN 0.562 nan 8.270 nan 0.000 0.456 51 I N 3.482 124.165 120.570 0.188 0.000 2.662 51 I HA -0.144 4.027 4.170 0.001 0.000 0.285 51 I C 0.345 176.645 176.117 0.306 0.000 1.161 51 I CA 0.013 61.439 61.300 0.210 0.000 1.415 51 I CB -0.014 38.060 38.000 0.124 0.000 1.385 51 I HN 0.518 nan 8.210 nan 0.000 0.552 52 W N 8.211 129.518 121.300 0.012 0.000 2.360 52 W HA 0.224 4.884 4.660 0.000 0.000 0.344 52 W C 0.427 176.884 176.519 -0.104 0.000 1.025 52 W CA -1.335 55.873 57.345 -0.229 0.000 1.480 52 W CB -0.014 29.153 29.460 -0.488 0.000 1.350 52 W HN 0.531 nan 8.180 nan 0.000 0.382 53 N N 7.485 126.373 118.700 0.313 0.000 2.416 53 N HA 0.015 4.755 4.740 0.001 0.000 0.265 53 N C -1.102 174.353 175.510 -0.093 0.000 1.195 53 N CA -0.797 52.331 53.050 0.130 0.000 0.943 53 N CB 1.305 39.960 38.487 0.281 0.000 1.115 53 N HN 0.165 nan 8.380 nan 0.000 0.481 54 P HA -0.120 nan 4.420 nan 0.000 0.226 54 P C 0.135 177.165 177.300 -0.450 0.000 1.153 54 P CA 1.041 63.731 63.100 -0.683 0.000 0.777 54 P CB 0.311 31.192 31.700 -1.364 0.000 0.794 55 N N 0.233 118.863 118.700 -0.115 0.000 2.457 55 N HA -0.022 4.719 4.740 0.001 0.000 0.180 55 N C 1.277 176.810 175.510 0.038 0.000 1.050 55 N CA 0.823 53.929 53.050 0.095 0.000 0.906 55 N CB 0.121 38.706 38.487 0.165 0.000 0.968 55 N HN 0.368 nan 8.380 nan 0.000 0.445 56 K N -0.642 119.758 120.400 -0.000 0.000 2.402 56 K HA 0.175 4.496 4.320 0.001 0.000 0.204 56 K C -0.029 176.541 176.600 -0.051 0.000 1.056 56 K CA -0.022 56.251 56.287 -0.024 0.000 1.069 56 K CB 1.141 33.617 32.500 -0.040 0.000 0.888 56 K HN -0.158 nan 8.250 nan 0.000 0.546 57 S N 0.801 116.472 115.700 -0.049 0.000 2.736 57 S HA 0.251 4.722 4.470 0.001 0.000 0.285 57 S C 0.219 174.770 174.600 -0.081 0.000 1.163 57 S CA -0.695 57.510 58.200 0.008 0.000 1.025 57 S CB 1.071 64.383 63.200 0.186 0.000 1.030 57 S HN 0.069 nan 8.310 nan 0.000 0.486 58 K N 2.652 123.063 120.400 0.019 0.000 2.209 58 K HA -0.077 4.244 4.320 0.001 0.000 0.204 58 K C 1.644 178.220 176.600 -0.041 0.000 1.048 58 K CA 1.026 57.314 56.287 0.002 0.000 0.940 58 K CB -0.182 32.381 32.500 0.105 0.000 0.729 58 K HN 0.519 nan 8.250 nan 0.000 0.451 59 L N 1.010 122.237 121.223 0.007 0.000 2.072 59 L HA -0.030 4.310 4.340 0.001 0.000 0.205 59 L C 2.174 178.728 176.870 -0.526 0.000 1.079 59 L CA 1.619 56.407 54.840 -0.088 0.000 0.752 59 L CB -0.739 41.352 42.059 0.053 0.000 0.906 59 L HN 0.086 nan 8.230 nan 0.000 0.436 60 A N -0.413 121.871 122.820 -0.893 0.000 1.933 60 A HA -0.070 4.251 4.320 0.001 0.000 0.218 60 A C 2.453 179.576 177.584 -0.769 0.000 1.175 60 A CA 1.701 52.943 52.037 -1.324 0.000 0.628 60 A CB -1.108 16.951 19.000 -1.569 0.000 0.814 60 A HN 0.553 nan 8.150 nan 0.000 0.444 61 A N -0.053 122.395 122.820 -0.620 0.000 1.902 61 A HA 0.127 4.448 4.320 0.001 0.000 0.217 61 A C 2.499 179.903 177.584 -0.300 0.000 1.181 61 A CA 2.150 53.829 52.037 -0.596 0.000 0.623 61 A CB -0.999 17.770 19.000 -0.385 0.000 0.818 61 A HN 1.057 nan 8.150 nan 0.000 0.443 62 A N -0.167 122.510 122.820 -0.238 0.000 1.902 62 A HA -0.067 4.253 4.320 0.001 0.000 0.217 62 A C 2.129 179.619 177.584 -0.156 0.000 1.181 62 A CA 1.513 53.457 52.037 -0.156 0.000 0.623 62 A CB -0.570 18.351 19.000 -0.132 0.000 0.818 62 A HN 0.503 nan 8.150 nan 0.000 0.443 63 I N -0.086 120.341 120.570 -0.238 0.000 2.202 63 I HA -0.211 3.959 4.170 0.001 0.000 0.242 63 I C 2.132 178.191 176.117 -0.097 0.000 1.091 63 I CA 0.839 62.050 61.300 -0.148 0.000 1.368 63 I CB -0.244 37.618 38.000 -0.229 0.000 1.058 63 I HN 0.236 nan 8.210 nan 0.000 0.410 64 I N 0.740 121.201 120.570 -0.182 0.000 2.286 64 I HA -0.229 3.942 4.170 0.001 0.000 0.248 64 I C 1.994 178.114 176.117 0.004 0.000 1.115 64 I CA 1.500 62.741 61.300 -0.100 0.000 1.392 64 I CB -0.964 36.926 38.000 -0.184 0.000 1.065 64 I HN 0.224 nan 8.210 nan 0.000 0.418 65 K N 0.539 120.945 120.400 0.009 0.000 2.505 65 K HA 0.185 4.506 4.320 0.001 0.000 0.192 65 K C 1.144 177.747 176.600 0.006 0.000 1.025 65 K CA 0.641 56.954 56.287 0.043 0.000 1.086 65 K CB 0.015 32.551 32.500 0.061 0.000 0.840 65 K HN 0.468 nan 8.250 nan 0.000 0.514 66 G N 1.176 109.978 108.800 0.003 0.000 2.159 66 G HA2 -0.205 3.755 3.960 0.001 0.000 0.170 66 G HA3 -0.205 3.755 3.960 0.001 0.000 0.170 66 G C -0.208 174.708 174.900 0.027 0.000 1.007 66 G CA -0.289 44.819 45.100 0.013 0.000 0.672 66 G HN 0.247 nan 8.290 nan 0.000 0.507 67 L N 0.720 121.955 121.223 0.021 0.000 2.540 67 L HA 0.479 4.819 4.340 0.001 0.000 0.276 67 L C 1.279 178.239 176.870 0.150 0.000 1.212 67 L CA 0.690 55.542 54.840 0.019 0.000 0.893 67 L CB 0.530 42.550 42.059 -0.065 0.000 1.138 67 L HN 0.054 nan 8.230 nan 0.000 0.491 68 K N 3.702 124.173 120.400 0.119 0.000 2.399 68 K HA 0.264 4.585 4.320 0.001 0.000 0.196 68 K C -0.499 176.223 176.600 0.204 0.000 1.103 68 K CA 0.312 56.722 56.287 0.206 0.000 0.986 68 K CB 0.465 33.031 32.500 0.111 0.000 0.952 68 K HN 0.431 nan 8.250 nan 0.000 0.541 69 V N 3.087 123.033 119.914 0.054 0.000 2.311 69 V HA 0.312 4.432 4.120 0.001 0.000 0.275 69 V C -0.614 175.362 176.094 -0.198 0.000 1.022 69 V CA -0.581 61.707 62.300 -0.019 0.000 0.830 69 V CB 1.057 32.900 31.823 0.034 0.000 1.012 69 V HN 0.086 nan 8.190 nan 0.000 0.452 70 M N 9.457 128.857 119.600 -0.334 0.000 2.016 70 M HA 0.502 4.982 4.480 0.001 0.000 0.315 70 M C -1.800 174.288 176.300 -0.353 0.000 0.930 70 M CA -2.109 52.889 55.300 -0.503 0.000 0.899 70 M CB 1.626 33.522 32.600 -1.173 0.000 1.401 70 M HN 0.284 nan 8.290 nan 0.000 0.386 71 P HA 0.025 nan 4.420 nan 0.000 0.229 71 P C 0.024 177.228 177.300 -0.160 0.000 1.160 71 P CA 0.705 63.557 63.100 -0.414 0.000 0.777 71 P CB 0.082 31.341 31.700 -0.735 0.000 0.814 72 I N 1.066 121.572 120.570 -0.106 0.000 2.421 72 I HA 0.049 4.220 4.170 0.001 0.000 0.291 72 I C 0.997 177.100 176.117 -0.023 0.000 1.089 72 I CA 0.233 61.515 61.300 -0.031 0.000 1.354 72 I CB 0.147 38.142 38.000 -0.008 0.000 1.413 72 I HN -0.103 nan 8.210 nan 0.000 0.513 73 K N 5.578 125.979 120.400 0.001 0.000 2.354 73 K HA 0.507 4.828 4.320 0.001 0.000 0.238 73 K C 0.831 177.440 176.600 0.015 0.000 1.068 73 K CA -0.936 55.359 56.287 0.013 0.000 0.925 73 K CB 1.279 33.792 32.500 0.023 0.000 1.286 73 K HN 0.362 nan 8.250 nan 0.000 0.500 74 R N 1.030 121.542 120.500 0.020 0.000 2.096 74 R HA -0.132 4.209 4.340 0.001 0.000 0.235 74 R C 0.737 177.042 176.300 0.009 0.000 1.127 74 R CA 1.902 58.011 56.100 0.015 0.000 0.968 74 R CB -0.167 30.146 30.300 0.022 0.000 0.861 74 R HN 0.645 nan 8.270 nan 0.000 0.440 75 D N -0.695 119.716 120.400 0.018 0.000 2.424 75 D HA 0.052 4.692 4.640 0.001 0.000 0.220 75 D C -0.311 176.006 176.300 0.029 0.000 1.150 75 D CA -0.218 53.794 54.000 0.019 0.000 0.831 75 D CB 0.222 41.039 40.800 0.027 0.000 0.981 75 D HN -0.226 nan 8.370 nan 0.000 0.500 76 S N 0.334 116.051 115.700 0.029 0.000 2.576 76 S HA 0.196 4.666 4.470 0.001 0.000 0.276 76 S C 0.237 174.861 174.600 0.039 0.000 1.339 76 S CA -0.372 57.856 58.200 0.047 0.000 1.039 76 S CB 1.134 64.362 63.200 0.048 0.000 0.902 76 S HN 0.126 nan 8.310 nan 0.000 0.516 77 K N 2.015 122.460 120.400 0.076 0.000 2.265 77 K HA 0.491 4.811 4.320 0.001 0.000 0.267 77 K C -1.176 175.501 176.600 0.128 0.000 0.994 77 K CA -0.360 55.977 56.287 0.084 0.000 0.860 77 K CB 0.960 33.553 32.500 0.156 0.000 1.099 77 K HN 0.366 nan 8.250 nan 0.000 0.448 78 I N 3.227 123.859 120.570 0.102 0.000 2.509 78 I HA 0.254 4.424 4.170 0.001 0.000 0.293 78 I C -0.956 175.291 176.117 0.218 0.000 1.020 78 I CA -0.907 60.485 61.300 0.153 0.000 1.088 78 I CB 1.583 39.657 38.000 0.123 0.000 1.267 78 I HN 0.343 nan 8.210 nan 0.000 0.430 79 L N 7.134 128.488 121.223 0.219 0.000 2.262 79 L HA 0.425 4.765 4.340 0.001 0.000 0.288 79 L C -1.431 175.557 176.870 0.197 0.000 1.035 79 L CA -0.251 54.700 54.840 0.185 0.000 0.820 79 L CB 0.371 42.479 42.059 0.081 0.000 1.204 79 L HN 0.528 nan 8.230 nan 0.000 0.424 80 Y N 5.867 126.223 120.300 0.095 0.000 2.353 80 Y HA 0.613 5.163 4.550 0.001 0.000 0.340 80 Y C -1.059 174.893 175.900 0.086 0.000 0.972 80 Y CA -0.573 57.607 58.100 0.134 0.000 1.157 80 Y CB 0.882 39.397 38.460 0.091 0.000 1.157 80 Y HN 0.536 nan 8.280 nan 0.000 0.495 81 L N 6.609 127.783 121.223 -0.082 0.000 2.325 81 L HA 0.863 5.204 4.340 0.001 0.000 0.281 81 L C -0.032 176.807 176.870 -0.052 0.000 1.004 81 L CA -0.779 54.054 54.840 -0.011 0.000 0.823 81 L CB 1.506 43.550 42.059 -0.024 0.000 1.236 81 L HN 0.900 nan 8.230 nan 0.000 0.415 82 G N 1.840 110.707 108.800 0.111 0.000 2.326 82 G HA2 0.317 4.278 3.960 0.001 0.000 0.478 82 G HA3 0.317 4.278 3.960 0.001 0.000 0.478 82 G C -0.881 174.162 174.900 0.238 0.000 1.551 82 G CA -0.459 44.720 45.100 0.132 0.000 0.946 82 G HN 0.804 nan 8.290 nan 0.000 0.671 83 A N 0.552 123.471 122.820 0.165 0.000 2.540 83 A HA 0.734 5.054 4.320 0.001 0.000 0.239 83 A C 0.922 178.608 177.584 0.169 0.000 1.061 83 A CA 1.317 53.442 52.037 0.146 0.000 0.758 83 A CB 0.625 19.690 19.000 0.108 0.000 0.991 83 A HN 2.343 nan 8.150 nan 0.000 0.502 84 S N 0.656 116.428 115.700 0.119 0.000 2.542 84 S HA 0.544 5.014 4.470 0.001 0.000 0.276 84 S C 0.168 174.774 174.600 0.010 0.000 1.148 84 S CA 0.161 58.406 58.200 0.076 0.000 0.886 84 S CB 1.257 64.496 63.200 0.065 0.000 1.109 84 S HN 1.817 nan 8.310 nan 0.000 0.458 85 A N 2.094 124.910 122.820 -0.007 0.000 2.275 85 A HA 0.588 4.909 4.320 0.001 0.000 0.212 85 A C 1.466 179.021 177.584 -0.049 0.000 1.201 85 A CA 0.833 52.858 52.037 -0.019 0.000 0.843 85 A CB -0.837 18.159 19.000 -0.007 0.000 0.873 85 A HN 2.164 nan 8.150 nan 0.000 0.492 86 G N -2.260 106.489 108.800 -0.086 0.000 2.255 86 G HA2 -0.242 3.718 3.960 0.001 0.000 0.196 86 G HA3 -0.242 3.718 3.960 0.001 0.000 0.196 86 G C 1.051 175.867 174.900 -0.141 0.000 0.998 86 G CA 0.686 45.711 45.100 -0.125 0.000 0.656 86 G HN 0.307 nan 8.290 nan 0.000 0.490 87 T N 1.322 115.781 114.554 -0.159 0.000 2.529 87 T HA -0.139 4.212 4.350 0.001 0.000 0.261 87 T C 2.459 177.112 174.700 -0.079 0.000 1.110 87 T CA 2.587 64.530 62.100 -0.261 0.000 1.192 87 T CB -0.750 67.856 68.868 -0.437 0.000 0.864 87 T HN 0.375 nan 8.240 nan 0.000 0.407 88 T N 2.325 116.876 114.554 -0.004 0.000 2.821 88 T HA -0.037 4.314 4.350 0.001 0.000 0.267 88 T C -0.640 173.989 174.700 -0.118 0.000 1.046 88 T CA 1.124 63.276 62.100 0.086 0.000 1.139 88 T CB -1.171 67.822 68.868 0.208 0.000 0.871 88 T HN 0.333 nan 8.240 nan 0.000 0.454 89 P HA -0.089 nan 4.420 nan 0.000 0.218 89 P C 1.942 179.061 177.300 -0.301 0.000 1.149 89 P CA 1.269 64.095 63.100 -0.456 0.000 0.817 89 P CB -0.202 31.129 31.700 -0.615 0.000 0.785 90 S N -1.547 113.990 115.700 -0.271 0.000 2.368 90 S HA -0.237 4.233 4.470 0.001 0.000 0.225 90 S C 1.793 176.150 174.600 -0.406 0.000 1.030 90 S CA 1.367 59.385 58.200 -0.304 0.000 0.999 90 S CB -1.704 61.327 63.200 -0.283 0.000 0.844 90 S HN 0.252 nan 8.310 nan 0.000 0.459 91 H N 0.661 119.488 119.070 -0.405 0.000 2.357 91 H HA 0.137 4.693 4.556 0.001 0.000 0.301 91 H C 2.193 177.193 175.328 -0.547 0.000 1.082 91 H CA 1.421 57.059 56.048 -0.682 0.000 1.342 91 H CB -0.251 28.613 29.762 -1.497 0.000 1.389 91 H HN 0.234 nan 8.280 nan 0.000 0.511 92 V N 0.675 120.422 119.914 -0.278 0.000 2.407 92 V HA -0.266 3.854 4.120 0.001 0.000 0.248 92 V C 2.512 178.512 176.094 -0.156 0.000 1.055 92 V CA 1.610 63.805 62.300 -0.176 0.000 1.049 92 V CB -0.868 30.889 31.823 -0.110 0.000 0.662 92 V HN 0.575 nan 8.190 nan 0.000 0.455 93 A N -0.276 122.433 122.820 -0.186 0.000 1.930 93 A HA -0.219 4.101 4.320 0.001 0.000 0.217 93 A C 1.995 179.491 177.584 -0.147 0.000 1.175 93 A CA 1.830 53.769 52.037 -0.163 0.000 0.627 93 A CB -0.535 18.357 19.000 -0.180 0.000 0.815 93 A HN 0.515 nan 8.150 nan 0.000 0.443 94 D N 0.210 120.503 120.400 -0.178 0.000 2.097 94 D HA -0.128 4.512 4.640 0.001 0.000 0.195 94 D C 1.868 178.120 176.300 -0.080 0.000 0.989 94 D CA 1.273 55.187 54.000 -0.143 0.000 0.827 94 D CB -0.325 40.372 40.800 -0.173 0.000 0.966 94 D HN 0.537 nan 8.370 nan 0.000 0.456 95 I N 0.946 121.466 120.570 -0.083 0.000 2.142 95 I HA -0.188 3.982 4.170 0.001 0.000 0.240 95 I C 1.570 177.674 176.117 -0.021 0.000 1.078 95 I CA 0.998 62.282 61.300 -0.027 0.000 1.343 95 I CB -0.262 37.721 38.000 -0.027 0.000 1.046 95 I HN -0.107 nan 8.210 nan 0.000 0.405 96 A N 1.634 124.429 122.820 -0.043 0.000 3.117 96 A HA 0.008 4.329 4.320 0.001 0.000 0.255 96 A C 1.153 178.707 177.584 -0.049 0.000 1.583 96 A CA -0.040 51.976 52.037 -0.036 0.000 1.234 96 A CB -0.870 18.106 19.000 -0.040 0.000 1.076 96 A HN 0.533 nan 8.150 nan 0.000 0.653 97 D N 0.025 120.401 120.400 -0.041 0.000 2.309 97 D HA -0.164 4.477 4.640 0.001 0.000 0.212 97 D C 0.835 177.111 176.300 -0.040 0.000 0.968 97 D CA 1.153 55.124 54.000 -0.048 0.000 0.882 97 D CB 0.029 40.804 40.800 -0.041 0.000 0.918 97 D HN 0.529 nan 8.370 nan 0.000 0.503 98 K N -0.167 120.217 120.400 -0.027 0.000 2.455 98 K HA 0.362 4.683 4.320 0.001 0.000 0.206 98 K C 0.738 177.325 176.600 -0.022 0.000 1.027 98 K CA -0.154 56.121 56.287 -0.020 0.000 1.113 98 K CB 1.629 34.126 32.500 -0.005 0.000 0.850 98 K HN 0.145 nan 8.250 nan 0.000 0.503 99 G N 0.470 109.248 108.800 -0.037 0.000 3.212 99 G HA2 0.595 4.556 3.960 0.001 0.000 0.188 99 G HA3 0.595 4.556 3.960 0.001 0.000 0.188 99 G C -1.042 173.802 174.900 -0.093 0.000 1.254 99 G CA -0.447 44.626 45.100 -0.044 0.000 0.957 99 G HN -0.059 nan 8.290 nan 0.000 0.596 100 I N 0.063 120.553 120.570 -0.132 0.000 2.769 100 I HA 0.443 4.614 4.170 0.001 0.000 0.298 100 I C -0.937 174.998 176.117 -0.303 0.000 1.128 100 I CA -0.780 60.359 61.300 -0.269 0.000 1.031 100 I CB 1.768 39.518 38.000 -0.418 0.000 1.235 100 I HN 0.130 nan 8.210 nan 0.000 0.423 101 V N 5.817 125.526 119.914 -0.341 0.000 2.409 101 V HA 0.364 4.484 4.120 0.001 0.000 0.290 101 V C -0.970 174.962 176.094 -0.270 0.000 1.017 101 V CA -0.688 61.478 62.300 -0.224 0.000 0.841 101 V CB 1.248 32.986 31.823 -0.141 0.000 1.003 101 V HN 0.448 nan 8.190 nan 0.000 0.426 102 Y N 2.850 123.128 120.300 -0.038 0.000 2.350 102 Y HA 0.628 5.179 4.550 0.001 0.000 0.340 102 Y C 0.695 176.560 175.900 -0.059 0.000 1.006 102 Y CA -0.417 57.631 58.100 -0.087 0.000 1.166 102 Y CB 1.390 39.761 38.460 -0.149 0.000 1.168 102 Y HN 0.686 nan 8.280 nan 0.000 0.502 103 A N 5.583 128.433 122.820 0.049 0.000 2.256 103 A HA 0.582 4.902 4.320 0.001 0.000 0.317 103 A C -0.742 176.832 177.584 -0.016 0.000 1.318 103 A CA -0.666 51.392 52.037 0.034 0.000 0.894 103 A CB -0.007 18.951 19.000 -0.070 0.000 1.165 103 A HN 0.587 nan 8.150 nan 0.000 0.525 104 I N 2.707 123.267 120.570 -0.017 0.000 2.325 104 I HA 0.398 4.569 4.170 0.001 0.000 0.291 104 I C -0.162 175.962 176.117 0.011 0.000 1.019 104 I CA -0.075 61.159 61.300 -0.111 0.000 1.302 104 I CB 0.623 38.481 38.000 -0.237 0.000 1.401 104 I HN 0.530 nan 8.210 nan 0.000 0.485 105 E N 4.902 125.107 120.200 0.009 0.000 2.292 105 E HA 0.160 4.510 4.350 0.001 0.000 0.272 105 E C -0.224 176.426 176.600 0.083 0.000 0.881 105 E CA -0.584 55.853 56.400 0.062 0.000 0.754 105 E CB 2.445 32.165 29.700 0.033 0.000 1.201 105 E HN 0.533 nan 8.360 nan 0.000 0.425 106 Y N 2.254 122.563 120.300 0.015 0.000 2.262 106 Y HA 0.272 4.822 4.550 0.000 0.000 0.295 106 Y C 0.591 176.499 175.900 0.014 0.000 1.121 106 Y CA 0.890 59.001 58.100 0.018 0.000 1.144 106 Y CB 0.399 38.874 38.460 0.026 0.000 1.043 106 Y HN 0.561 nan 8.280 nan 0.000 0.528 107 A N 1.427 124.225 122.820 -0.036 0.000 2.362 107 A HA 0.312 4.632 4.320 0.001 0.000 0.276 107 A C -1.841 175.681 177.584 -0.102 0.000 1.153 107 A CA -1.184 50.783 52.037 -0.118 0.000 0.813 107 A CB -0.020 19.005 19.000 0.042 0.000 1.081 107 A HN 0.335 nan 8.150 nan 0.000 0.507 108 P HA -0.157 nan 4.420 nan 0.000 0.218 108 P C 1.605 178.875 177.300 -0.050 0.000 1.148 108 P CA 1.125 64.172 63.100 -0.090 0.000 0.822 108 P CB 0.166 31.810 31.700 -0.093 0.000 0.784 109 R N -0.677 119.802 120.500 -0.036 0.000 2.115 109 R HA -0.026 4.314 4.340 0.001 0.000 0.230 109 R C 2.170 178.465 176.300 -0.007 0.000 1.111 109 R CA 0.993 57.084 56.100 -0.016 0.000 0.976 109 R CB -0.591 29.707 30.300 -0.004 0.000 0.870 109 R HN 0.173 nan 8.270 nan 0.000 0.445 110 I N -0.156 120.414 120.570 -0.000 0.000 2.286 110 I HA -0.256 3.914 4.170 0.001 0.000 0.245 110 I C 2.287 178.400 176.117 -0.006 0.000 1.104 110 I CA 0.818 62.124 61.300 0.010 0.000 1.397 110 I CB -0.051 37.971 38.000 0.035 0.000 1.072 110 I HN 0.234 nan 8.210 nan 0.000 0.417 111 M N 0.672 120.262 119.600 -0.018 0.000 2.213 111 M HA -0.204 4.276 4.480 0.001 0.000 0.263 111 M C 2.249 178.529 176.300 -0.032 0.000 1.062 111 M CA 1.703 56.985 55.300 -0.029 0.000 1.105 111 M CB -0.501 32.076 32.600 -0.039 0.000 1.385 111 M HN -0.026 nan 8.290 nan 0.000 0.417 112 R N -0.115 120.368 120.500 -0.028 0.000 2.083 112 R HA -0.177 4.163 4.340 0.001 0.000 0.237 112 R C 1.928 178.214 176.300 -0.024 0.000 1.137 112 R CA 2.165 58.249 56.100 -0.026 0.000 0.951 112 R CB -0.269 30.018 30.300 -0.021 0.000 0.851 112 R HN 0.542 nan 8.270 nan 0.000 0.434 113 E N 0.164 120.353 120.200 -0.019 0.000 2.106 113 E HA -0.200 4.150 4.350 0.001 0.000 0.192 113 E C 1.977 178.560 176.600 -0.028 0.000 0.984 113 E CA 0.928 57.318 56.400 -0.016 0.000 0.806 113 E CB -0.114 29.582 29.700 -0.006 0.000 0.750 113 E HN 0.209 nan 8.360 nan 0.000 0.458 114 L N 1.115 122.316 121.223 -0.037 0.000 2.056 114 L HA -0.139 4.201 4.340 0.001 0.000 0.207 114 L C 2.058 178.889 176.870 -0.065 0.000 1.078 114 L CA 1.479 56.283 54.840 -0.060 0.000 0.749 114 L CB -0.276 41.742 42.059 -0.068 0.000 0.901 114 L HN 0.094 nan 8.230 nan 0.000 0.433 115 L N -0.765 120.426 121.223 -0.054 0.000 2.083 115 L HA -0.188 4.152 4.340 0.001 0.000 0.209 115 L C 2.189 179.030 176.870 -0.049 0.000 1.083 115 L CA 1.182 55.989 54.840 -0.054 0.000 0.752 115 L CB -0.773 41.259 42.059 -0.045 0.000 0.899 115 L HN 0.320 nan 8.230 nan 0.000 0.433 116 D N 0.150 120.526 120.400 -0.040 0.000 2.123 116 D HA -0.107 4.533 4.640 0.001 0.000 0.200 116 D C 2.231 178.508 176.300 -0.037 0.000 0.976 116 D CA 1.463 55.442 54.000 -0.034 0.000 0.831 116 D CB 0.108 40.894 40.800 -0.024 0.000 0.974 116 D HN 0.299 nan 8.370 nan 0.000 0.469 117 A N 0.342 123.139 122.820 -0.038 0.000 1.898 117 A HA -0.123 4.197 4.320 0.001 0.000 0.216 117 A C 2.038 179.585 177.584 -0.061 0.000 1.181 117 A CA 0.874 52.889 52.037 -0.037 0.000 0.620 117 A CB -0.419 18.563 19.000 -0.031 0.000 0.819 117 A HN 0.331 nan 8.150 nan 0.000 0.442 118 C N 0.621 119.873 119.300 -0.080 0.000 2.435 118 C HA 0.623 5.084 4.460 0.001 0.000 0.326 118 C C 1.282 176.218 174.990 -0.091 0.000 1.328 118 C CA -0.887 58.069 59.018 -0.102 0.000 1.741 118 C CB -2.187 25.476 27.740 -0.129 0.000 1.998 118 C HN 0.592 nan 8.230 nan 0.000 0.585 119 A N 1.152 123.928 122.820 -0.073 0.000 2.488 119 A HA 0.386 4.706 4.320 0.001 0.000 0.249 119 A C 0.914 178.455 177.584 -0.071 0.000 1.083 119 A CA 0.625 52.623 52.037 -0.065 0.000 0.768 119 A CB 0.029 18.997 19.000 -0.053 0.000 1.017 119 A HN 0.778 nan 8.150 nan 0.000 0.496 120 E N -0.101 120.058 120.200 -0.068 0.000 4.201 120 E HA -0.176 4.174 4.350 0.001 0.000 0.387 120 E C 0.134 176.686 176.600 -0.081 0.000 0.566 120 E CA 1.204 57.562 56.400 -0.069 0.000 1.404 120 E CB -0.859 28.800 29.700 -0.067 0.000 1.860 120 E HN 0.806 nan 8.360 nan 0.000 0.379 121 R N 1.511 121.954 120.500 -0.094 0.000 2.891 121 R HA 0.125 4.465 4.340 0.001 0.000 0.248 121 R C 0.622 176.860 176.300 -0.103 0.000 1.439 121 R CA 0.028 56.063 56.100 -0.108 0.000 1.288 121 R CB 0.074 30.296 30.300 -0.131 0.000 1.212 121 R HN 0.225 nan 8.270 nan 0.000 0.605 122 E N 1.084 121.231 120.200 -0.090 0.000 2.401 122 E HA -0.167 4.183 4.350 0.001 0.000 0.199 122 E C 0.973 177.515 176.600 -0.097 0.000 1.023 122 E CA 0.718 57.068 56.400 -0.083 0.000 0.859 122 E CB 0.141 29.801 29.700 -0.067 0.000 0.780 122 E HN 0.535 nan 8.360 nan 0.000 0.523 123 N N 0.752 119.384 118.700 -0.113 0.000 2.398 123 N HA -0.027 4.713 4.740 0.001 0.000 0.188 123 N C 0.212 175.617 175.510 -0.175 0.000 1.122 123 N CA 0.235 53.204 53.050 -0.136 0.000 0.866 123 N CB 0.132 38.545 38.487 -0.124 0.000 0.970 123 N HN 0.108 nan 8.380 nan 0.000 0.462 124 I N 1.658 122.134 120.570 -0.157 0.000 2.321 124 I HA 0.224 4.395 4.170 0.001 0.000 0.291 124 I C -0.375 175.655 176.117 -0.144 0.000 0.998 124 I CA -0.709 60.490 61.300 -0.168 0.000 1.227 124 I CB 1.231 39.137 38.000 -0.157 0.000 1.368 124 I HN -0.148 nan 8.210 nan 0.000 0.466 125 I N 8.905 129.382 120.570 -0.155 0.000 2.359 125 I HA 0.304 4.474 4.170 0.001 0.000 0.284 125 I C -2.150 173.952 176.117 -0.025 0.000 1.018 125 I CA -2.658 58.597 61.300 -0.075 0.000 1.173 125 I CB 0.958 38.934 38.000 -0.041 0.000 1.326 125 I HN 0.247 nan 8.210 nan 0.000 0.462 126 P HA 0.380 nan 4.420 nan 0.000 0.276 126 P C -0.650 176.630 177.300 -0.033 0.000 1.230 126 P CA -0.131 62.944 63.100 -0.041 0.000 0.776 126 P CB 1.562 33.233 31.700 -0.048 0.000 0.888 127 I N 3.679 124.213 120.570 -0.060 0.000 2.497 127 I HA 0.173 4.343 4.170 0.001 0.000 0.284 127 I C -0.048 176.016 176.117 -0.089 0.000 1.060 127 I CA -1.122 60.127 61.300 -0.086 0.000 1.071 127 I CB 2.105 39.998 38.000 -0.178 0.000 1.216 127 I HN 0.170 nan 8.210 nan 0.000 0.442 128 L N 6.694 127.887 121.223 -0.051 0.000 2.369 128 L HA 0.696 5.037 4.340 0.001 0.000 0.279 128 L C 0.398 177.266 176.870 -0.002 0.000 1.108 128 L CA 0.935 55.751 54.840 -0.041 0.000 0.852 128 L CB 0.219 42.246 42.059 -0.053 0.000 1.169 128 L HN 0.750 nan 8.230 nan 0.000 0.452 129 G N 3.181 112.005 108.800 0.040 0.000 2.548 129 G HA2 0.284 4.245 3.960 0.001 0.000 0.301 129 G HA3 0.284 4.245 3.960 0.001 0.000 0.301 129 G C -2.060 172.997 174.900 0.261 0.000 1.349 129 G CA -0.587 44.606 45.100 0.155 0.000 0.792 129 G HN 0.386 nan 8.290 nan 0.000 0.481 130 D N -0.117 120.465 120.400 0.305 0.000 2.440 130 D HA 0.553 5.193 4.640 0.001 0.000 0.239 130 D C 1.185 177.632 176.300 0.245 0.000 1.084 130 D CA 0.098 54.238 54.000 0.233 0.000 0.843 130 D CB 1.655 42.544 40.800 0.149 0.000 1.097 130 D HN 0.520 nan 8.370 nan 0.000 0.531 131 A N 4.170 127.107 122.820 0.195 0.000 2.076 131 A HA -0.214 4.106 4.320 0.001 0.000 0.220 131 A C 1.759 179.417 177.584 0.124 0.000 1.160 131 A CA 1.137 53.303 52.037 0.216 0.000 0.653 131 A CB -0.372 18.706 19.000 0.129 0.000 0.801 131 A HN 0.580 nan 8.150 nan 0.000 0.455 132 N N -0.421 118.312 118.700 0.055 0.000 2.521 132 N HA -0.016 4.725 4.740 0.001 0.000 0.188 132 N C -0.042 175.449 175.510 -0.031 0.000 1.146 132 N CA 0.676 53.731 53.050 0.009 0.000 0.893 132 N CB -0.061 38.418 38.487 -0.014 0.000 0.975 132 N HN 0.409 nan 8.380 nan 0.000 0.451 133 K N 0.182 120.549 120.400 -0.055 0.000 2.954 133 K HA 0.224 4.545 4.320 0.001 0.000 0.171 133 K C -2.081 174.263 176.600 -0.427 0.000 1.079 133 K CA -1.397 54.786 56.287 -0.174 0.000 0.908 133 K CB 1.832 34.272 32.500 -0.100 0.000 1.142 133 K HN 0.076 nan 8.250 nan 0.000 0.613 134 P HA -0.273 nan 4.420 nan 0.000 0.220 134 P C 1.141 177.589 177.300 -1.420 0.000 1.148 134 P CA 1.240 63.657 63.100 -1.139 0.000 0.803 134 P CB 0.321 31.644 31.700 -0.628 0.000 0.782 135 Q N 0.928 119.867 119.800 -1.434 0.000 2.234 135 Q HA -0.192 4.149 4.340 0.001 0.000 0.206 135 Q C 1.566 177.156 176.000 -0.683 0.000 0.980 135 Q CA 1.546 56.513 55.803 -1.393 0.000 0.869 135 Q CB -1.120 27.110 28.738 -0.847 0.000 0.912 135 Q HN 0.401 nan 8.270 nan 0.000 0.436 136 E N 0.541 120.414 120.200 -0.544 0.000 2.204 136 E HA -0.134 4.217 4.350 0.001 0.000 0.194 136 E C 0.650 177.181 176.600 -0.114 0.000 0.989 136 E CA 1.235 57.487 56.400 -0.247 0.000 0.824 136 E CB -0.105 29.525 29.700 -0.116 0.000 0.756 136 E HN 0.758 nan 8.360 nan 0.000 0.477 137 Y N -2.867 117.384 120.300 -0.081 0.000 2.660 137 Y HA 0.652 5.202 4.550 0.000 0.000 0.254 137 Y C 1.505 177.415 175.900 0.017 0.000 1.176 137 Y CA -0.238 57.830 58.100 -0.054 0.000 1.195 137 Y CB -0.224 38.175 38.460 -0.102 0.000 1.190 137 Y HN -0.111 nan 8.280 nan 0.000 0.535 138 A N 0.714 123.581 122.820 0.078 0.000 2.119 138 A HA -0.088 4.232 4.320 0.001 0.000 0.217 138 A C 1.501 179.228 177.584 0.238 0.000 1.153 138 A CA 1.189 53.410 52.037 0.306 0.000 0.692 138 A CB -0.401 18.635 19.000 0.060 0.000 0.799 138 A HN 0.459 nan 8.150 nan 0.000 0.458 139 N N -0.685 118.092 118.700 0.129 0.000 2.336 139 N HA 0.227 4.967 4.740 0.001 0.000 0.189 139 N C 0.981 176.538 175.510 0.079 0.000 1.113 139 N CA 0.460 53.571 53.050 0.102 0.000 0.858 139 N CB 0.227 38.757 38.487 0.071 0.000 0.970 139 N HN 0.584 nan 8.380 nan 0.000 0.471 140 I N -1.036 119.571 120.570 0.062 0.000 3.673 140 I HA 0.081 4.252 4.170 0.001 0.000 0.281 140 I C 0.134 176.162 176.117 -0.149 0.000 1.182 140 I CA 0.263 61.564 61.300 0.002 0.000 1.391 140 I CB 0.491 38.492 38.000 0.001 0.000 1.383 140 I HN -0.268 nan 8.210 nan 0.000 0.456 141 V N 3.635 123.360 119.914 -0.316 0.000 2.405 141 V HA 0.092 4.212 4.120 0.001 0.000 0.264 141 V C 0.236 176.167 176.094 -0.272 0.000 1.048 141 V CA -0.192 61.618 62.300 -0.817 0.000 0.966 141 V CB 0.085 31.197 31.823 -1.185 0.000 1.015 141 V HN 0.236 nan 8.190 nan 0.000 0.477 142 E N 3.636 123.740 120.200 -0.160 0.000 2.369 142 E HA 0.237 4.587 4.350 0.001 0.000 0.255 142 E C -0.052 176.653 176.600 0.175 0.000 1.172 142 E CA -0.850 55.617 56.400 0.112 0.000 0.932 142 E CB 0.614 30.422 29.700 0.181 0.000 1.040 142 E HN 0.392 nan 8.360 nan 0.000 0.454 143 K N 1.343 121.872 120.400 0.215 0.000 2.511 143 K HA 0.016 4.336 4.320 0.001 0.000 0.280 143 K C -0.146 176.585 176.600 0.219 0.000 1.008 143 K CA 0.182 56.608 56.287 0.231 0.000 1.050 143 K CB 0.127 32.732 32.500 0.176 0.000 0.889 143 K HN 0.368 nan 8.250 nan 0.000 0.484 144 V N -0.868 119.184 119.914 0.229 0.000 2.994 144 V HA 0.331 4.452 4.120 0.001 0.000 0.318 144 V C 0.697 176.908 176.094 0.196 0.000 1.085 144 V CA -0.622 61.808 62.300 0.217 0.000 0.998 144 V CB 1.789 33.745 31.823 0.221 0.000 1.063 144 V HN 0.618 nan 8.190 nan 0.000 0.447 145 D N 0.666 121.180 120.400 0.189 0.000 2.301 145 D HA 0.187 4.828 4.640 0.001 0.000 0.206 145 D C 0.192 176.637 176.300 0.242 0.000 0.979 145 D CA 1.170 55.292 54.000 0.203 0.000 0.874 145 D CB 1.292 42.195 40.800 0.172 0.000 0.968 145 D HN 0.422 nan 8.370 nan 0.000 0.510 146 V N 1.277 121.319 119.914 0.214 0.000 2.932 146 V HA 0.365 4.485 4.120 0.001 0.000 0.307 146 V C -0.682 175.534 176.094 0.202 0.000 1.147 146 V CA -0.763 61.674 62.300 0.228 0.000 0.951 146 V CB 3.094 35.033 31.823 0.192 0.000 1.031 146 V HN -0.114 nan 8.190 nan 0.000 0.426 147 I N 3.578 124.264 120.570 0.194 0.000 2.406 147 I HA 0.453 4.623 4.170 0.001 0.000 0.290 147 I C -1.483 174.708 176.117 0.124 0.000 0.999 147 I CA -0.713 60.677 61.300 0.149 0.000 1.124 147 I CB 1.789 39.860 38.000 0.118 0.000 1.289 147 I HN 0.695 nan 8.210 nan 0.000 0.441 148 Y N 6.507 126.786 120.300 -0.034 0.000 2.328 148 Y HA 0.454 5.004 4.550 0.001 0.000 0.337 148 Y C -0.524 175.213 175.900 -0.272 0.000 0.966 148 Y CA -0.482 57.539 58.100 -0.133 0.000 1.136 148 Y CB 1.247 39.620 38.460 -0.145 0.000 1.170 148 Y HN 0.552 nan 8.280 nan 0.000 0.470 149 E N 4.646 124.419 120.200 -0.712 0.000 2.210 149 E HA 0.245 4.595 4.350 0.001 0.000 0.266 149 E C -1.869 174.396 176.600 -0.558 0.000 0.883 149 E CA -0.676 55.421 56.400 -0.506 0.000 0.761 149 E CB 1.215 30.761 29.700 -0.257 0.000 1.156 149 E HN 0.650 nan 8.360 nan 0.000 0.412 150 D N 4.464 124.659 120.400 -0.342 0.000 2.468 150 D HA 0.232 4.873 4.640 0.001 0.000 0.272 150 D C -1.806 174.470 176.300 -0.039 0.000 1.221 150 D CA -0.309 53.599 54.000 -0.153 0.000 0.860 150 D CB 0.863 41.654 40.800 -0.015 0.000 1.190 150 D HN 0.136 nan 8.370 nan 0.000 0.509 151 V N 1.919 121.806 119.914 -0.044 0.000 2.380 151 V HA 0.614 4.734 4.120 0.001 0.000 0.286 151 V C 0.504 176.594 176.094 -0.007 0.000 1.015 151 V CA -1.014 61.281 62.300 -0.010 0.000 0.834 151 V CB 1.435 33.247 31.823 -0.019 0.000 1.009 151 V HN 0.563 nan 8.190 nan 0.000 0.428 152 A N 5.311 128.138 122.820 0.013 0.000 3.037 152 A HA 0.576 4.897 4.320 0.001 0.000 0.272 152 A C 0.213 177.792 177.584 -0.008 0.000 1.723 152 A CA 0.002 52.040 52.037 0.003 0.000 1.413 152 A CB -0.301 18.716 19.000 0.028 0.000 1.112 152 A HN 0.826 nan 8.150 nan 0.000 0.606 153 Q N 1.319 121.107 119.800 -0.019 0.000 2.416 153 Q HA 0.331 4.672 4.340 0.001 0.000 0.281 153 Q C -2.033 173.949 176.000 -0.030 0.000 1.067 153 Q CA -2.068 53.721 55.803 -0.023 0.000 0.809 153 Q CB 2.779 31.504 28.738 -0.022 0.000 1.418 153 Q HN 0.275 nan 8.270 nan 0.000 0.411 154 P HA -0.161 nan 4.420 nan 0.000 0.222 154 P C 0.263 177.545 177.300 -0.030 0.000 1.147 154 P CA 1.412 64.491 63.100 -0.035 0.000 0.790 154 P CB 0.244 31.924 31.700 -0.033 0.000 0.780 155 N N 0.353 119.038 118.700 -0.025 0.000 2.279 155 N HA -0.041 4.699 4.740 0.001 0.000 0.226 155 N C 1.491 176.992 175.510 -0.015 0.000 1.126 155 N CA -0.117 52.922 53.050 -0.018 0.000 0.846 155 N CB -0.574 37.904 38.487 -0.014 0.000 1.050 155 N HN 0.313 nan 8.380 nan 0.000 0.502 156 Q N -0.152 119.634 119.800 -0.024 0.000 2.135 156 Q HA -0.073 4.267 4.340 0.001 0.000 0.204 156 Q C 1.756 177.739 176.000 -0.028 0.000 0.981 156 Q CA 1.754 57.541 55.803 -0.027 0.000 0.856 156 Q CB -0.386 28.330 28.738 -0.036 0.000 0.902 156 Q HN 0.301 nan 8.270 nan 0.000 0.425 157 A N 1.796 124.597 122.820 -0.033 0.000 1.877 157 A HA -0.251 4.070 4.320 0.001 0.000 0.216 157 A C 2.065 179.661 177.584 0.020 0.000 1.186 157 A CA 1.550 53.569 52.037 -0.031 0.000 0.620 157 A CB -0.694 18.278 19.000 -0.046 0.000 0.822 157 A HN 0.593 nan 8.150 nan 0.000 0.443 158 E N -0.182 120.031 120.200 0.022 0.000 2.118 158 E HA -0.185 4.166 4.350 0.001 0.000 0.195 158 E C 1.872 178.505 176.600 0.054 0.000 0.992 158 E CA 1.287 57.713 56.400 0.044 0.000 0.804 158 E CB -0.221 29.496 29.700 0.028 0.000 0.741 158 E HN 0.680 nan 8.360 nan 0.000 0.458 159 I N 0.653 121.244 120.570 0.036 0.000 2.226 159 I HA -0.257 3.913 4.170 0.001 0.000 0.245 159 I C 2.536 178.690 176.117 0.063 0.000 1.100 159 I CA 0.471 61.798 61.300 0.045 0.000 1.374 159 I CB -0.197 37.819 38.000 0.028 0.000 1.057 159 I HN 0.240 nan 8.210 nan 0.000 0.413 160 L N 1.043 122.294 121.223 0.047 0.000 2.017 160 L HA -0.189 4.152 4.340 0.001 0.000 0.208 160 L C 2.311 179.257 176.870 0.126 0.000 1.073 160 L CA 1.889 56.766 54.840 0.063 0.000 0.745 160 L CB -0.428 41.628 42.059 -0.006 0.000 0.894 160 L HN 0.115 nan 8.230 nan 0.000 0.432 161 I N -0.073 120.598 120.570 0.169 0.000 2.179 161 I HA -0.342 3.828 4.170 0.001 0.000 0.242 161 I C 2.541 178.685 176.117 0.044 0.000 1.088 161 I CA 1.902 63.300 61.300 0.164 0.000 1.357 161 I CB -0.516 37.618 38.000 0.222 0.000 1.051 161 I HN 0.379 nan 8.210 nan 0.000 0.409 162 K N 0.629 121.084 120.400 0.092 0.000 2.057 162 K HA -0.140 4.180 4.320 0.001 0.000 0.206 162 K C 1.749 178.452 176.600 0.173 0.000 1.050 162 K CA 1.548 57.917 56.287 0.138 0.000 0.935 162 K CB -0.481 32.105 32.500 0.142 0.000 0.715 162 K HN 0.292 nan 8.250 nan 0.000 0.439 163 N N 1.047 119.830 118.700 0.139 0.000 2.244 163 N HA -0.079 4.662 4.740 0.001 0.000 0.183 163 N C 1.894 177.470 175.510 0.110 0.000 1.016 163 N CA 1.265 54.458 53.050 0.238 0.000 0.866 163 N CB -0.077 38.577 38.487 0.279 0.000 0.980 163 N HN 0.420 nan 8.380 nan 0.000 0.430 164 A N 1.697 124.407 122.820 -0.183 0.000 1.898 164 A HA -0.103 4.217 4.320 0.001 0.000 0.216 164 A C 2.149 179.306 177.584 -0.713 0.000 1.181 164 A CA 1.129 52.745 52.037 -0.702 0.000 0.620 164 A CB -0.248 17.856 19.000 -1.493 0.000 0.819 164 A HN 0.189 nan 8.150 nan 0.000 0.442 165 K N -1.563 118.598 120.400 -0.398 0.000 2.057 165 K HA -0.207 4.113 4.320 0.001 0.000 0.207 165 K C 1.769 178.217 176.600 -0.254 0.000 1.049 165 K CA 1.711 57.924 56.287 -0.124 0.000 0.931 165 K CB -0.251 32.211 32.500 -0.063 0.000 0.714 165 K HN 0.707 nan 8.250 nan 0.000 0.440 166 W N -0.648 120.419 121.300 -0.388 0.000 2.453 166 W HA 0.016 4.676 4.660 0.001 0.000 0.289 166 W C 1.465 177.486 176.519 -0.829 0.000 1.215 166 W CA 0.724 57.633 57.345 -0.726 0.000 1.297 166 W CB 0.054 28.785 29.460 -1.215 0.000 1.113 166 W HN -0.026 nan 8.180 nan 0.000 0.551 167 F N -2.671 117.362 119.950 0.137 0.000 2.778 167 F HA 0.266 4.793 4.527 0.000 0.000 0.314 167 F C 0.441 176.252 175.800 0.019 0.000 1.073 167 F CA -0.535 57.514 58.000 0.082 0.000 1.218 167 F CB -0.379 38.678 39.000 0.095 0.000 1.037 167 F HN -0.459 nan 8.300 nan 0.000 0.594 168 L N 2.801 124.050 121.223 0.043 0.000 2.360 168 L HA 0.260 4.600 4.340 0.001 0.000 0.276 168 L C 0.249 177.171 176.870 0.087 0.000 1.121 168 L CA -0.512 54.311 54.840 -0.028 0.000 0.845 168 L CB 0.229 42.079 42.059 -0.349 0.000 1.143 168 L HN -0.028 nan 8.230 nan 0.000 0.452 169 K N 4.304 124.807 120.400 0.171 0.000 2.414 169 K HA 0.111 4.432 4.320 0.001 0.000 0.272 169 K C -0.073 176.695 176.600 0.280 0.000 0.993 169 K CA -0.487 55.919 56.287 0.198 0.000 0.964 169 K CB 0.376 32.975 32.500 0.166 0.000 0.925 169 K HN 0.357 nan 8.250 nan 0.000 0.487 170 K N 1.050 121.580 120.400 0.216 0.000 2.412 170 K HA 0.020 4.341 4.320 0.001 0.000 0.281 170 K C 1.060 177.716 176.600 0.093 0.000 1.027 170 K CA 0.837 57.207 56.287 0.138 0.000 0.989 170 K CB 0.642 33.151 32.500 0.017 0.000 0.935 170 K HN 0.968 nan 8.250 nan 0.000 0.475 171 G N 1.961 110.788 108.800 0.046 0.000 2.217 171 G HA2 -0.237 3.723 3.960 0.001 0.000 0.246 171 G HA3 -0.237 3.723 3.960 0.001 0.000 0.246 171 G C 0.630 175.529 174.900 -0.002 0.000 0.990 171 G CA 0.065 45.164 45.100 -0.002 0.000 0.627 171 G HN 0.860 nan 8.290 nan 0.000 0.522 172 G N -0.884 107.992 108.800 0.128 0.000 2.653 172 G HA2 0.534 4.495 3.960 0.001 0.000 0.265 172 G HA3 0.534 4.495 3.960 0.001 0.000 0.265 172 G C -0.512 174.466 174.900 0.131 0.000 1.237 172 G CA -0.351 44.879 45.100 0.217 0.000 0.946 172 G HN 0.370 nan 8.290 nan 0.000 0.522 173 Y N -1.544 118.904 120.300 0.247 0.000 2.485 173 Y HA 0.589 5.139 4.550 0.001 0.000 0.345 173 Y C 0.703 176.764 175.900 0.268 0.000 0.998 173 Y CA -0.550 57.714 58.100 0.274 0.000 1.059 173 Y CB 2.480 41.047 38.460 0.178 0.000 1.234 173 Y HN 0.705 nan 8.280 nan 0.000 0.461 174 G N 2.496 111.548 108.800 0.420 0.000 2.478 174 G HA2 0.640 4.600 3.960 0.001 0.000 0.317 174 G HA3 0.640 4.600 3.960 0.001 0.000 0.317 174 G C -1.213 173.692 174.900 0.008 0.000 1.259 174 G CA -0.870 44.315 45.100 0.141 0.000 0.933 174 G HN 0.461 nan 8.290 nan 0.000 0.478 175 M N 2.857 122.451 119.600 -0.009 0.000 2.181 175 M HA 0.504 4.985 4.480 0.001 0.000 0.323 175 M C -0.966 175.191 176.300 -0.238 0.000 1.004 175 M CA -0.579 54.690 55.300 -0.051 0.000 0.941 175 M CB 2.578 35.227 32.600 0.083 0.000 1.579 175 M HN 0.424 nan 8.290 nan 0.000 0.427 176 I N 2.313 122.767 120.570 -0.194 0.000 2.534 176 I HA 0.667 4.837 4.170 0.001 0.000 0.288 176 I C -1.045 175.009 176.117 -0.104 0.000 1.077 176 I CA -0.480 60.683 61.300 -0.228 0.000 1.051 176 I CB 1.534 39.431 38.000 -0.172 0.000 1.234 176 I HN 0.821 nan 8.210 nan 0.000 0.425 177 A N 8.693 131.410 122.820 -0.172 0.000 2.269 177 A HA 0.647 4.967 4.320 0.001 0.000 0.302 177 A C -0.600 177.009 177.584 0.043 0.000 1.266 177 A CA -0.372 51.647 52.037 -0.030 0.000 0.894 177 A CB 0.060 19.050 19.000 -0.015 0.000 1.147 177 A HN 0.656 nan 8.150 nan 0.000 0.537 178 I N 2.751 123.404 120.570 0.138 0.000 2.339 178 I HA 0.255 4.425 4.170 0.001 0.000 0.290 178 I C 0.358 176.541 176.117 0.109 0.000 0.994 178 I CA -0.458 60.945 61.300 0.171 0.000 1.191 178 I CB 1.696 39.916 38.000 0.368 0.000 1.343 178 I HN 0.662 nan 8.210 nan 0.000 0.458 179 K N 5.775 126.079 120.400 -0.161 0.000 2.267 179 K HA 0.430 4.750 4.320 0.001 0.000 0.282 179 K C 0.886 177.369 176.600 -0.195 0.000 1.078 179 K CA -0.178 55.806 56.287 -0.506 0.000 0.903 179 K CB 1.356 33.511 32.500 -0.574 0.000 1.111 179 K HN 0.788 nan 8.250 nan 0.000 0.475 180 A N 5.524 128.241 122.820 -0.173 0.000 1.892 180 A HA -0.193 4.128 4.320 0.001 0.000 0.218 180 A C 1.767 179.215 177.584 -0.227 0.000 1.188 180 A CA 1.279 53.089 52.037 -0.378 0.000 0.631 180 A CB -0.307 18.306 19.000 -0.645 0.000 0.822 180 A HN 0.812 nan 8.150 nan 0.000 0.447 181 R N 0.457 120.868 120.500 -0.148 0.000 2.293 181 R HA -0.073 4.268 4.340 0.001 0.000 0.219 181 R C 2.184 178.440 176.300 -0.073 0.000 1.091 181 R CA 1.321 57.366 56.100 -0.091 0.000 1.004 181 R CB -0.859 29.416 30.300 -0.042 0.000 0.865 181 R HN 0.764 nan 8.270 nan 0.000 0.469 182 S N -0.393 115.257 115.700 -0.083 0.000 2.562 182 S HA 0.060 4.531 4.470 0.001 0.000 0.221 182 S C 1.733 176.297 174.600 -0.060 0.000 0.975 182 S CA 0.136 58.302 58.200 -0.057 0.000 0.918 182 S CB 0.035 63.205 63.200 -0.051 0.000 0.772 182 S HN 0.042 nan 8.310 nan 0.000 0.531 183 I N 0.931 121.452 120.570 -0.082 0.000 2.947 183 I HA 0.335 4.506 4.170 0.001 0.000 0.263 183 I C 0.299 176.371 176.117 -0.074 0.000 1.130 183 I CA 0.688 61.940 61.300 -0.079 0.000 1.448 183 I CB -0.575 37.363 38.000 -0.103 0.000 1.222 183 I HN 0.341 nan 8.210 nan 0.000 0.453 184 D N 0.553 120.900 120.400 -0.088 0.000 2.977 184 D HA 0.183 4.823 4.640 0.001 0.000 0.220 184 D C 0.339 176.596 176.300 -0.072 0.000 1.267 184 D CA -0.031 53.924 54.000 -0.074 0.000 0.884 184 D CB 2.937 43.687 40.800 -0.082 0.000 1.667 184 D HN -0.085 nan 8.370 nan 0.000 0.536 185 V N 1.119 121.003 119.914 -0.050 0.000 3.647 185 V HA 0.228 4.348 4.120 0.001 0.000 0.279 185 V C 1.039 177.111 176.094 -0.037 0.000 1.314 185 V CA 0.718 62.993 62.300 -0.041 0.000 1.125 185 V CB 0.275 32.082 31.823 -0.027 0.000 0.907 185 V HN 0.494 nan 8.190 nan 0.000 0.434 186 T N -0.733 113.797 114.554 -0.040 0.000 3.085 186 T HA 0.216 4.567 4.350 0.001 0.000 0.241 186 T C 0.813 175.489 174.700 -0.039 0.000 0.988 186 T CA 0.044 62.124 62.100 -0.033 0.000 1.117 186 T CB 0.224 69.076 68.868 -0.027 0.000 0.978 186 T HN 0.415 nan 8.240 nan 0.000 0.454 187 K N 2.372 122.742 120.400 -0.050 0.000 2.336 187 K HA 0.147 4.468 4.320 0.001 0.000 0.262 187 K C -0.320 176.242 176.600 -0.063 0.000 0.992 187 K CA -0.100 56.155 56.287 -0.054 0.000 0.927 187 K CB 0.266 32.727 32.500 -0.065 0.000 0.956 187 K HN 0.168 nan 8.250 nan 0.000 0.495 188 D N 1.512 121.882 120.400 -0.050 0.000 2.390 188 D HA 0.040 4.680 4.640 0.001 0.000 0.249 188 D C -1.818 174.432 176.300 -0.084 0.000 1.144 188 D CA -1.705 52.269 54.000 -0.044 0.000 0.880 188 D CB 1.078 41.868 40.800 -0.016 0.000 1.182 188 D HN 0.109 nan 8.370 nan 0.000 0.451 189 P HA -0.223 nan 4.420 nan 0.000 0.217 189 P C 1.033 178.236 177.300 -0.162 0.000 1.151 189 P CA 1.436 64.400 63.100 -0.227 0.000 0.849 189 P CB 0.136 31.786 31.700 -0.083 0.000 0.787 190 K N -0.223 120.201 120.400 0.039 0.000 2.032 190 K HA -0.241 4.080 4.320 0.001 0.000 0.209 190 K C 2.023 178.679 176.600 0.094 0.000 1.048 190 K CA 1.673 58.044 56.287 0.140 0.000 0.927 190 K CB -0.243 32.316 32.500 0.099 0.000 0.712 190 K HN -0.069 nan 8.250 nan 0.000 0.441 191 E N 0.678 120.887 120.200 0.015 0.000 2.106 191 E HA -0.082 4.268 4.350 0.001 0.000 0.192 191 E C 1.805 178.388 176.600 -0.028 0.000 0.984 191 E CA 0.972 57.374 56.400 0.004 0.000 0.806 191 E CB -0.032 29.659 29.700 -0.015 0.000 0.750 191 E HN 0.339 nan 8.360 nan 0.000 0.458 192 I N -0.348 120.145 120.570 -0.128 0.000 2.163 192 I HA -0.284 3.887 4.170 0.001 0.000 0.243 192 I C 1.847 177.893 176.117 -0.119 0.000 1.085 192 I CA 1.189 62.370 61.300 -0.199 0.000 1.347 192 I CB -0.346 37.423 38.000 -0.385 0.000 1.044 192 I HN 0.112 nan 8.210 nan 0.000 0.408 193 F N 0.976 120.965 119.950 0.065 0.000 2.171 193 F HA -0.248 4.280 4.527 0.001 0.000 0.300 193 F C 2.672 178.528 175.800 0.094 0.000 1.090 193 F CA 1.230 59.317 58.000 0.145 0.000 1.293 193 F CB -0.294 38.857 39.000 0.252 0.000 1.013 193 F HN -0.001 nan 8.300 nan 0.000 0.486 194 K N 1.003 121.546 120.400 0.238 0.000 2.026 194 K HA -0.211 4.110 4.320 0.001 0.000 0.208 194 K C 1.749 178.386 176.600 0.061 0.000 1.048 194 K CA 1.864 58.235 56.287 0.140 0.000 0.929 194 K CB -0.168 32.392 32.500 0.100 0.000 0.713 194 K HN 0.295 nan 8.250 nan 0.000 0.439 195 E N 0.032 120.249 120.200 0.029 0.000 2.106 195 E HA -0.174 4.176 4.350 0.001 0.000 0.192 195 E C 2.277 178.855 176.600 -0.036 0.000 0.984 195 E CA 0.831 57.227 56.400 -0.007 0.000 0.806 195 E CB 0.082 29.770 29.700 -0.021 0.000 0.750 195 E HN 0.332 nan 8.360 nan 0.000 0.458 196 Q N 0.819 120.586 119.800 -0.055 0.000 2.119 196 Q HA -0.147 4.193 4.340 0.001 0.000 0.201 196 Q C 2.014 177.868 176.000 -0.244 0.000 0.972 196 Q CA 1.056 56.776 55.803 -0.138 0.000 0.847 196 Q CB -0.211 28.442 28.738 -0.141 0.000 0.903 196 Q HN 0.204 nan 8.270 nan 0.000 0.433 197 K N 1.143 121.390 120.400 -0.255 0.000 2.057 197 K HA -0.172 4.148 4.320 0.001 0.000 0.207 197 K C 1.761 178.306 176.600 -0.092 0.000 1.049 197 K CA 1.372 57.507 56.287 -0.253 0.000 0.931 197 K CB 0.114 32.588 32.500 -0.044 0.000 0.714 197 K HN 0.196 nan 8.250 nan 0.000 0.440 198 E N 0.475 120.652 120.200 -0.039 0.000 2.110 198 E HA -0.187 4.163 4.350 0.001 0.000 0.193 198 E C 2.092 178.691 176.600 -0.003 0.000 0.988 198 E CA 1.330 57.726 56.400 -0.006 0.000 0.804 198 E CB -0.119 29.582 29.700 0.002 0.000 0.745 198 E HN 0.376 nan 8.360 nan 0.000 0.458 199 I N 1.024 121.581 120.570 -0.021 0.000 2.226 199 I HA -0.287 3.884 4.170 0.001 0.000 0.245 199 I C 2.341 178.482 176.117 0.042 0.000 1.100 199 I CA 1.041 62.341 61.300 0.001 0.000 1.374 199 I CB -0.197 37.791 38.000 -0.020 0.000 1.057 199 I HN 0.116 nan 8.210 nan 0.000 0.413 200 L N 0.229 121.460 121.223 0.013 0.000 2.083 200 L HA -0.203 4.137 4.340 0.001 0.000 0.209 200 L C 2.480 179.491 176.870 0.236 0.000 1.083 200 L CA 1.461 56.374 54.840 0.122 0.000 0.752 200 L CB -0.597 41.423 42.059 -0.065 0.000 0.899 200 L HN 0.266 nan 8.230 nan 0.000 0.433 201 E N 0.270 120.543 120.200 0.121 0.000 2.072 201 E HA -0.185 4.165 4.350 0.001 0.000 0.191 201 E C 2.321 178.963 176.600 0.071 0.000 0.985 201 E CA 1.093 57.559 56.400 0.110 0.000 0.801 201 E CB -0.199 29.538 29.700 0.061 0.000 0.750 201 E HN 0.486 nan 8.360 nan 0.000 0.452 202 A N 1.222 124.075 122.820 0.055 0.000 1.972 202 A HA -0.079 4.241 4.320 0.001 0.000 0.219 202 A C 2.369 179.976 177.584 0.039 0.000 1.169 202 A CA 1.526 53.581 52.037 0.029 0.000 0.635 202 A CB -0.859 18.156 19.000 0.024 0.000 0.810 202 A HN 0.347 nan 8.150 nan 0.000 0.446 203 G N -1.949 106.915 108.800 0.107 0.000 2.572 203 G HA2 0.317 4.278 3.960 0.001 0.000 0.216 203 G HA3 0.317 4.278 3.960 0.001 0.000 0.216 203 G C 1.044 175.998 174.900 0.091 0.000 1.133 203 G CA 0.788 45.983 45.100 0.158 0.000 0.791 203 G HN 1.647 nan 8.290 nan 0.000 0.538 204 G N -1.779 107.000 108.800 -0.035 0.000 2.273 204 G HA2 -0.123 3.837 3.960 0.001 0.000 0.162 204 G HA3 -0.123 3.837 3.960 0.001 0.000 0.162 204 G C -0.023 174.619 174.900 -0.429 0.000 1.006 204 G CA -0.619 44.222 45.100 -0.431 0.000 0.704 204 G HN 0.218 nan 8.290 nan 0.000 0.487 205 F N 1.109 121.093 119.950 0.056 0.000 2.425 205 F HA 0.648 5.175 4.527 0.000 0.000 0.331 205 F C 0.659 176.473 175.800 0.024 0.000 1.085 205 F CA -0.676 57.385 58.000 0.102 0.000 1.028 205 F CB 1.756 40.861 39.000 0.174 0.000 1.177 205 F HN -0.099 nan 8.300 nan 0.000 0.487 206 K N 4.428 124.968 120.400 0.233 0.000 2.367 206 K HA 0.348 4.669 4.320 0.001 0.000 0.263 206 K C -0.990 175.711 176.600 0.169 0.000 1.000 206 K CA -0.642 55.724 56.287 0.131 0.000 0.891 206 K CB 0.554 33.087 32.500 0.056 0.000 1.117 206 K HN 0.457 nan 8.250 nan 0.000 0.443 207 I N 6.063 126.725 120.570 0.154 0.000 2.517 207 I HA -0.057 4.113 4.170 0.001 0.000 0.285 207 I C 1.260 177.462 176.117 0.142 0.000 1.106 207 I CA 0.233 61.630 61.300 0.160 0.000 1.402 207 I CB 0.785 38.889 38.000 0.173 0.000 1.399 207 I HN 0.535 nan 8.210 nan 0.000 0.535 208 V N 1.286 121.294 119.914 0.156 0.000 3.605 208 V HA 0.456 4.576 4.120 0.001 0.000 0.284 208 V C 0.220 176.382 176.094 0.112 0.000 1.386 208 V CA 0.174 62.559 62.300 0.142 0.000 1.053 208 V CB 0.645 32.583 31.823 0.191 0.000 0.857 208 V HN 0.693 nan 8.190 nan 0.000 0.436 209 D N 0.041 120.499 120.400 0.096 0.000 2.654 209 D HA 0.460 5.100 4.640 0.001 0.000 0.231 209 D C -1.588 174.692 176.300 -0.032 0.000 1.239 209 D CA -0.160 53.859 54.000 0.032 0.000 0.790 209 D CB 2.833 43.648 40.800 0.024 0.000 1.480 209 D HN 0.388 nan 8.370 nan 0.000 0.442 210 E N 1.792 121.915 120.200 -0.128 0.000 2.313 210 E HA 0.474 4.824 4.350 0.001 0.000 0.280 210 E C -1.795 174.622 176.600 -0.305 0.000 0.898 210 E CA -0.617 55.578 56.400 -0.341 0.000 0.803 210 E CB 1.579 31.085 29.700 -0.323 0.000 1.286 210 E HN 0.132 nan 8.360 nan 0.000 0.401 211 V N 3.702 123.400 119.914 -0.360 0.000 2.483 211 V HA 0.234 4.354 4.120 0.001 0.000 0.297 211 V C -0.333 175.597 176.094 -0.273 0.000 1.027 211 V CA -0.976 61.177 62.300 -0.244 0.000 0.855 211 V CB 1.643 33.371 31.823 -0.159 0.000 0.995 211 V HN 0.689 nan 8.190 nan 0.000 0.424 212 D N 4.653 124.925 120.400 -0.214 0.000 2.343 212 D HA 0.190 4.830 4.640 0.001 0.000 0.255 212 D C 0.860 177.117 176.300 -0.072 0.000 1.187 212 D CA -0.261 53.634 54.000 -0.175 0.000 0.875 212 D CB 1.323 42.049 40.800 -0.123 0.000 1.136 212 D HN 0.668 nan 8.370 nan 0.000 0.469 213 I N 0.491 121.044 120.570 -0.028 0.000 3.858 213 I HA 0.200 4.371 4.170 0.001 0.000 0.325 213 I C 0.161 176.348 176.117 0.116 0.000 1.403 213 I CA -0.766 60.574 61.300 0.067 0.000 1.169 213 I CB -0.302 37.730 38.000 0.054 0.000 1.077 213 I HN 0.099 nan 8.210 nan 0.000 0.403 214 E N 2.214 122.432 120.200 0.029 0.000 2.373 214 E HA 0.252 4.602 4.350 0.001 0.000 0.263 214 E C -1.969 174.535 176.600 -0.159 0.000 1.073 214 E CA -1.992 54.384 56.400 -0.040 0.000 0.894 214 E CB -0.033 29.649 29.700 -0.030 0.000 1.008 214 E HN 0.093 nan 8.360 nan 0.000 0.420 215 P HA 0.045 nan 4.420 nan 0.000 0.255 215 P C 0.191 177.300 177.300 -0.318 0.000 1.248 215 P CA 0.307 63.215 63.100 -0.321 0.000 0.807 215 P CB -0.034 31.461 31.700 -0.343 0.000 1.150 216 F N 0.636 120.552 119.950 -0.056 0.000 2.234 216 F HA -0.019 4.508 4.527 0.000 0.000 0.299 216 F C 1.187 176.922 175.800 -0.109 0.000 1.087 216 F CA 0.865 58.822 58.000 -0.072 0.000 1.340 216 F CB -0.135 38.816 39.000 -0.082 0.000 1.031 216 F HN -0.116 nan 8.300 nan 0.000 0.500 217 E N 0.161 120.373 120.200 0.020 0.000 2.290 217 E HA 0.277 4.627 4.350 0.001 0.000 0.274 217 E C -1.017 175.565 176.600 -0.029 0.000 0.889 217 E CA -0.899 55.405 56.400 -0.159 0.000 0.760 217 E CB 1.915 31.328 29.700 -0.479 0.000 1.206 217 E HN -0.156 nan 8.360 nan 0.000 0.419 218 K N 1.798 122.221 120.400 0.039 0.000 2.276 218 K HA 0.192 4.513 4.320 0.001 0.000 0.283 218 K C -0.429 176.360 176.600 0.314 0.000 1.044 218 K CA -0.170 56.199 56.287 0.136 0.000 0.944 218 K CB 0.231 32.788 32.500 0.095 0.000 1.012 218 K HN 0.342 nan 8.250 nan 0.000 0.472 219 D N 2.053 122.614 120.400 0.268 0.000 2.697 219 D HA -0.215 4.425 4.640 0.001 0.000 0.238 219 D C -0.847 175.744 176.300 0.485 0.000 1.152 219 D CA 1.022 55.230 54.000 0.348 0.000 0.666 219 D CB -0.913 40.010 40.800 0.205 0.000 1.037 219 D HN 0.557 nan 8.370 nan 0.000 0.423 220 H N -1.729 117.482 119.070 0.235 0.000 2.600 220 H HA 0.684 5.240 4.556 0.001 0.000 0.357 220 H C -0.280 175.003 175.328 -0.076 0.000 1.106 220 H CA -0.586 55.568 56.048 0.177 0.000 1.193 220 H CB 1.793 31.611 29.762 0.095 0.000 1.594 220 H HN -0.109 nan 8.280 nan 0.000 0.526 221 V N 3.414 123.228 119.914 -0.166 0.000 2.638 221 V HA 0.247 4.368 4.120 0.001 0.000 0.306 221 V C -0.521 175.341 176.094 -0.387 0.000 1.052 221 V CA -0.847 61.124 62.300 -0.549 0.000 0.885 221 V CB 1.917 32.935 31.823 -1.341 0.000 0.999 221 V HN 0.682 nan 8.190 nan 0.000 0.424 222 M N 5.696 125.067 119.600 -0.382 0.000 2.080 222 M HA 0.614 5.094 4.480 0.001 0.000 0.350 222 M C -1.463 174.608 176.300 -0.381 0.000 1.173 222 M CA 0.147 55.302 55.300 -0.241 0.000 1.052 222 M CB 0.242 32.756 32.600 -0.143 0.000 1.577 222 M HN 0.403 nan 8.290 nan 0.000 0.455 223 F N 4.012 123.884 119.950 -0.130 0.000 2.422 223 F HA 0.734 5.262 4.527 0.001 0.000 0.333 223 F C -0.340 175.400 175.800 -0.101 0.000 1.095 223 F CA -0.629 57.303 58.000 -0.114 0.000 1.038 223 F CB 1.538 40.463 39.000 -0.126 0.000 1.156 223 F HN 0.243 nan 8.300 nan 0.000 0.483 224 V N 1.674 121.663 119.914 0.124 0.000 2.638 224 V HA 0.866 4.987 4.120 0.001 0.000 0.306 224 V C -0.140 176.053 176.094 0.165 0.000 1.052 224 V CA -0.705 61.666 62.300 0.119 0.000 0.885 224 V CB 1.646 33.537 31.823 0.113 0.000 0.999 224 V HN 0.923 nan 8.190 nan 0.000 0.424 225 G N 3.680 112.581 108.800 0.169 0.000 2.667 225 G HA2 0.752 4.712 3.960 0.001 0.000 0.298 225 G HA3 0.752 4.712 3.960 0.001 0.000 0.298 225 G C -1.256 173.854 174.900 0.349 0.000 1.377 225 G CA -0.704 44.539 45.100 0.239 0.000 0.964 225 G HN 0.598 nan 8.290 nan 0.000 0.493 226 I N 1.380 122.063 120.570 0.188 0.000 2.365 226 I HA 0.221 4.392 4.170 0.001 0.000 0.291 226 I C -0.025 176.186 176.117 0.156 0.000 1.004 226 I CA -0.666 60.566 61.300 -0.114 0.000 1.311 226 I CB 1.579 39.412 38.000 -0.278 0.000 1.401 226 I HN 0.486 nan 8.210 nan 0.000 0.491 227 W N 7.451 128.675 121.300 -0.127 0.000 2.358 227 W HA 0.224 4.885 4.660 0.000 0.000 0.307 227 W C -0.241 176.134 176.519 -0.240 0.000 1.203 227 W CA -0.365 56.789 57.345 -0.317 0.000 1.279 227 W CB 0.963 30.247 29.460 -0.293 0.000 1.264 227 W HN 0.688 nan 8.180 nan 0.000 0.474 228 E N 4.005 123.724 120.200 -0.801 0.000 2.548 228 E HA 0.260 4.610 4.350 0.001 0.000 0.206 228 E C 1.097 177.147 176.600 -0.917 0.000 1.005 228 E CA 0.277 56.283 56.400 -0.658 0.000 0.951 228 E CB 0.714 30.175 29.700 -0.397 0.000 1.035 228 E HN 0.827 nan 8.360 nan 0.000 0.470 229 G N 1.726 109.436 108.800 -1.817 0.000 2.578 229 G HA2 -0.260 3.700 3.960 0.001 0.000 0.232 229 G HA3 -0.260 3.700 3.960 0.001 0.000 0.232 229 G C -0.240 173.979 174.900 -1.136 0.000 1.176 229 G CA -0.457 43.850 45.100 -1.321 0.000 0.968 229 G HN 0.080 nan 8.290 nan 0.000 0.583 230 K N 0.000 120.083 120.400 -0.529 0.000 2.780 230 K HA 0.000 4.320 4.320 0.001 0.000 0.191 230 K CA 0.000 56.093 56.287 -0.324 0.000 0.838 230 K CB 0.000 32.389 32.500 -0.185 0.000 1.064 230 K HN 0.000 nan 8.250 nan 0.000 0.543