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 3hij_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIDFGTIATA MVTPFDINGN IDFAKTTKLV NYLIDNGTTA IVVGGTTGES DATA SEQUENCE PTLTSEEKVA LYRHVVSVVD KRVPVIAGTG SNNTHASIDL TKKATEVGVD DATA SEQUENCE AVMLVAPYYN KPSQEGMYQH FKAIAESTPL PVMLYNVPGR SIVQISVDTV DATA SEQUENCE VRLSEIENIV AIXDAGGDVL TMTEIIEKTA DDFAVYSGDD GLTLPAMAVG DATA SEQUENCE AKGIVSVASH VIGNEMQEMI AAFQAGEFKK AQKLHQLLVR VTDSLFMAPS DATA SEQUENCE PTPVKTALQM VGLDVGSVRL PLLPLTEEER VTLQSVMQSI PR 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 0.000 176.216 176.300 -0.141 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.069 0.000 1.302 2 I N 1.956 122.400 120.570 -0.210 0.000 2.634 2 I HA 0.065 4.235 4.170 0.001 0.000 0.284 2 I C -0.642 175.178 176.117 -0.495 0.000 1.124 2 I CA 0.530 61.630 61.300 -0.333 0.000 1.417 2 I CB 0.400 38.181 38.000 -0.364 0.000 1.396 2 I HN 0.434 nan 8.210 nan 0.000 0.571 3 D N 6.241 126.393 120.400 -0.414 0.000 2.462 3 D HA 0.221 4.861 4.640 0.001 0.000 0.245 3 D C -0.089 176.075 176.300 -0.227 0.000 1.122 3 D CA -0.340 53.478 54.000 -0.303 0.000 0.864 3 D CB 0.717 41.441 40.800 -0.127 0.000 1.098 3 D HN 0.306 nan 8.370 nan 0.000 0.541 4 F N 2.280 122.249 119.950 0.031 0.000 2.780 4 F HA 0.338 4.865 4.527 0.001 0.000 0.299 4 F C 1.934 177.764 175.800 0.051 0.000 1.146 4 F CA 0.456 58.450 58.000 -0.009 0.000 1.428 4 F CB -0.503 38.404 39.000 -0.155 0.000 1.115 4 F HN 0.584 nan 8.300 nan 0.000 0.583 5 G N 0.608 109.538 108.800 0.217 0.000 2.642 5 G HA2 -0.305 3.655 3.960 0.001 0.000 0.231 5 G HA3 -0.305 3.655 3.960 0.001 0.000 0.231 5 G C 0.920 175.959 174.900 0.232 0.000 1.338 5 G CA 0.212 45.406 45.100 0.157 0.000 0.883 5 G HN 0.341 nan 8.290 nan 0.000 0.570 6 T N -1.841 112.802 114.554 0.149 0.000 3.044 6 T HA 0.432 4.782 4.350 0.001 0.000 0.255 6 T C 1.246 176.049 174.700 0.173 0.000 1.073 6 T CA 1.363 63.547 62.100 0.140 0.000 1.125 6 T CB 0.162 69.073 68.868 0.071 0.000 0.908 6 T HN 0.858 nan 8.240 nan 0.000 0.480 7 I N 2.014 122.656 120.570 0.121 0.000 2.495 7 I HA 0.571 4.742 4.170 0.001 0.000 0.277 7 I C -0.232 175.891 176.117 0.010 0.000 1.045 7 I CA -1.200 60.141 61.300 0.069 0.000 1.135 7 I CB 1.316 39.330 38.000 0.024 0.000 1.241 7 I HN 0.145 nan 8.210 nan 0.000 0.469 8 A N 4.275 127.073 122.820 -0.037 0.000 2.328 8 A HA 0.658 4.979 4.320 0.001 0.000 0.284 8 A C 0.155 177.653 177.584 -0.143 0.000 1.160 8 A CA -0.123 51.823 52.037 -0.151 0.000 0.818 8 A CB 0.396 19.183 19.000 -0.355 0.000 1.087 8 A HN 0.583 nan 8.150 nan 0.000 0.504 9 T N 2.400 116.863 114.554 -0.151 0.000 2.767 9 T HA 0.490 4.840 4.350 0.001 0.000 0.284 9 T C 0.425 175.040 174.700 -0.142 0.000 0.973 9 T CA 0.216 62.216 62.100 -0.167 0.000 0.996 9 T CB 1.251 69.970 68.868 -0.248 0.000 0.927 9 T HN 0.914 nan 8.240 nan 0.000 0.456 10 A N 5.708 128.480 122.820 -0.079 0.000 2.797 10 A HA 0.410 4.730 4.320 0.001 0.000 0.296 10 A C 0.821 178.461 177.584 0.093 0.000 1.580 10 A CA -0.659 51.362 52.037 -0.027 0.000 1.277 10 A CB -0.940 18.051 19.000 -0.015 0.000 1.101 10 A HN 0.951 nan 8.150 nan 0.000 0.562 11 M N 2.559 122.191 119.600 0.054 0.000 2.248 11 M HA 0.403 4.884 4.480 0.001 0.000 0.345 11 M C 0.324 176.723 176.300 0.166 0.000 1.243 11 M CA -0.487 54.926 55.300 0.187 0.000 1.090 11 M CB -0.026 32.624 32.600 0.083 0.000 1.683 11 M HN 0.483 nan 8.290 nan 0.000 0.450 12 V N 1.007 121.023 119.914 0.169 0.000 3.178 12 V HA 0.185 4.306 4.120 0.001 0.000 0.306 12 V C 0.243 176.241 176.094 -0.160 0.000 1.107 12 V CA -0.282 61.949 62.300 -0.115 0.000 1.195 12 V CB 0.382 32.034 31.823 -0.284 0.000 0.993 12 V HN 0.912 nan 8.190 nan 0.000 0.493 13 T N 5.700 120.057 114.554 -0.328 0.000 2.762 13 T HA 0.409 4.759 4.350 0.001 0.000 0.303 13 T C -2.500 171.724 174.700 -0.793 0.000 0.977 13 T CA -0.807 61.005 62.100 -0.480 0.000 0.961 13 T CB 0.878 69.457 68.868 -0.482 0.000 0.944 13 T HN 0.730 nan 8.240 nan 0.000 0.481 14 P HA 0.211 nan 4.420 nan 0.000 0.267 14 P C -0.767 176.294 177.300 -0.399 0.000 1.205 14 P CA 0.072 62.934 63.100 -0.395 0.000 0.765 14 P CB 0.192 31.771 31.700 -0.203 0.000 0.828 15 F N 1.351 121.231 119.950 -0.116 0.000 2.507 15 F HA 0.302 4.830 4.527 0.001 0.000 0.327 15 F C 1.178 176.924 175.800 -0.091 0.000 1.068 15 F CA -1.000 56.930 58.000 -0.117 0.000 0.965 15 F CB 1.394 40.335 39.000 -0.098 0.000 1.192 15 F HN 0.284 nan 8.300 nan 0.000 0.476 16 D N 0.617 121.092 120.400 0.125 0.000 2.447 16 D HA 0.060 4.701 4.640 0.001 0.000 0.265 16 D C 1.036 177.358 176.300 0.038 0.000 1.250 16 D CA -0.394 53.637 54.000 0.051 0.000 1.046 16 D CB 0.491 41.306 40.800 0.024 0.000 1.095 16 D HN 0.423 nan 8.370 nan 0.000 0.555 17 I N -0.455 120.122 120.570 0.011 0.000 2.335 17 I HA -0.191 3.979 4.170 0.001 0.000 0.251 17 I C 1.009 177.114 176.117 -0.020 0.000 1.129 17 I CA 1.403 62.702 61.300 -0.002 0.000 1.402 17 I CB -0.608 37.388 38.000 -0.007 0.000 1.069 17 I HN 0.305 nan 8.210 nan 0.000 0.424 18 N N 0.699 119.381 118.700 -0.030 0.000 2.314 18 N HA 0.117 4.858 4.740 0.001 0.000 0.200 18 N C 1.320 176.762 175.510 -0.113 0.000 1.135 18 N CA 0.875 53.890 53.050 -0.058 0.000 0.835 18 N CB 0.375 38.834 38.487 -0.046 0.000 0.989 18 N HN 0.573 nan 8.380 nan 0.000 0.478 19 G N 0.704 109.423 108.800 -0.136 0.000 2.179 19 G HA2 -0.282 3.679 3.960 0.001 0.000 0.260 19 G HA3 -0.282 3.679 3.960 0.001 0.000 0.260 19 G C 0.022 174.651 174.900 -0.452 0.000 0.977 19 G CA -0.066 44.815 45.100 -0.366 0.000 0.641 19 G HN 0.415 nan 8.290 nan 0.000 0.533 20 N N -0.130 118.470 118.700 -0.166 0.000 2.503 20 N HA 0.541 5.281 4.740 0.001 0.000 0.267 20 N C 0.646 176.186 175.510 0.050 0.000 1.214 20 N CA -0.551 52.445 53.050 -0.091 0.000 0.959 20 N CB 0.949 39.420 38.487 -0.026 0.000 1.142 20 N HN 0.275 nan 8.380 nan 0.000 0.455 21 I N 0.763 121.344 120.570 0.018 0.000 2.710 21 I HA -0.096 4.074 4.170 0.001 0.000 0.286 21 I C 0.226 176.177 176.117 -0.277 0.000 1.181 21 I CA 0.579 61.803 61.300 -0.127 0.000 1.430 21 I CB 0.255 37.894 38.000 -0.601 0.000 1.367 21 I HN 0.519 nan 8.210 nan 0.000 0.577 22 D N 6.559 126.812 120.400 -0.245 0.000 2.473 22 D HA 0.175 4.815 4.640 0.001 0.000 0.226 22 D C 0.480 176.664 176.300 -0.194 0.000 1.089 22 D CA -0.305 53.613 54.000 -0.137 0.000 0.883 22 D CB 0.456 41.224 40.800 -0.054 0.000 1.029 22 D HN 0.279 nan 8.370 nan 0.000 0.517 23 F N 2.051 121.927 119.950 -0.123 0.000 2.325 23 F HA 0.014 4.542 4.527 0.001 0.000 0.299 23 F C 2.448 178.154 175.800 -0.157 0.000 1.090 23 F CA 0.828 58.646 58.000 -0.303 0.000 1.392 23 F CB -0.048 38.607 39.000 -0.574 0.000 1.053 23 F HN 0.496 nan 8.300 nan 0.000 0.521 24 A N -0.391 122.489 122.820 0.100 0.000 1.929 24 A HA -0.152 4.168 4.320 0.001 0.000 0.216 24 A C 2.086 179.727 177.584 0.096 0.000 1.176 24 A CA 1.374 53.479 52.037 0.115 0.000 0.628 24 A CB -0.435 18.612 19.000 0.078 0.000 0.816 24 A HN 0.152 nan 8.150 nan 0.000 0.444 25 K N -0.084 120.342 120.400 0.044 0.000 2.148 25 K HA -0.041 4.280 4.320 0.001 0.000 0.204 25 K C 1.889 178.508 176.600 0.032 0.000 1.050 25 K CA 1.945 58.242 56.287 0.016 0.000 0.942 25 K CB -0.811 31.673 32.500 -0.026 0.000 0.724 25 K HN 0.425 nan 8.250 nan 0.000 0.446 26 T N 0.004 114.587 114.554 0.049 0.000 2.746 26 T HA -0.121 4.229 4.350 0.001 0.000 0.267 26 T C 1.612 176.420 174.700 0.179 0.000 1.039 26 T CA 1.942 64.103 62.100 0.102 0.000 1.142 26 T CB -0.534 68.422 68.868 0.146 0.000 0.866 26 T HN 0.322 nan 8.240 nan 0.000 0.444 27 T N 2.351 117.071 114.554 0.277 0.000 2.635 27 T HA -0.150 4.200 4.350 0.001 0.000 0.267 27 T C 2.017 176.786 174.700 0.115 0.000 1.040 27 T CA 1.330 63.548 62.100 0.196 0.000 1.156 27 T CB -0.253 68.752 68.868 0.230 0.000 0.863 27 T HN 0.463 nan 8.240 nan 0.000 0.430 28 K N 0.446 120.906 120.400 0.100 0.000 2.026 28 K HA -0.034 4.286 4.320 0.001 0.000 0.208 28 K C 2.297 178.959 176.600 0.104 0.000 1.048 28 K CA 1.018 57.354 56.287 0.082 0.000 0.929 28 K CB -0.491 32.038 32.500 0.048 0.000 0.713 28 K HN 0.153 nan 8.250 nan 0.000 0.439 29 L N 1.362 122.635 121.223 0.084 0.000 2.012 29 L HA -0.177 4.163 4.340 0.001 0.000 0.210 29 L C 2.104 179.069 176.870 0.157 0.000 1.073 29 L CA 1.470 56.379 54.840 0.115 0.000 0.748 29 L CB -0.395 41.704 42.059 0.067 0.000 0.891 29 L HN -0.094 nan 8.230 nan 0.000 0.431 30 V N 0.509 120.484 119.914 0.103 0.000 2.255 30 V HA -0.337 3.783 4.120 0.001 0.000 0.247 30 V C 2.445 178.574 176.094 0.060 0.000 1.051 30 V CA 2.181 64.520 62.300 0.065 0.000 1.018 30 V CB -0.905 30.941 31.823 0.039 0.000 0.641 30 V HN 0.557 nan 8.190 nan 0.000 0.445 31 N N -0.840 117.903 118.700 0.072 0.000 2.166 31 N HA -0.197 4.543 4.740 0.001 0.000 0.186 31 N C 1.772 177.321 175.510 0.066 0.000 1.019 31 N CA 1.796 54.878 53.050 0.053 0.000 0.856 31 N CB -0.489 38.031 38.487 0.055 0.000 0.993 31 N HN 0.694 nan 8.380 nan 0.000 0.426 32 Y N 1.768 122.068 120.300 0.000 0.000 2.165 32 Y HA -0.111 4.440 4.550 0.001 0.000 0.286 32 Y C 2.182 178.073 175.900 -0.014 0.000 1.155 32 Y CA 1.351 59.450 58.100 -0.002 0.000 1.164 32 Y CB -0.395 38.069 38.460 0.006 0.000 0.978 32 Y HN -0.035 nan 8.280 nan 0.000 0.513 33 L N -0.340 120.862 121.223 -0.035 0.000 2.027 33 L HA -0.208 4.132 4.340 0.001 0.000 0.206 33 L C 2.431 179.196 176.870 -0.175 0.000 1.074 33 L CA 1.474 56.228 54.840 -0.143 0.000 0.745 33 L CB -0.515 41.517 42.059 -0.045 0.000 0.898 33 L HN 0.262 nan 8.230 nan 0.000 0.433 34 I N -0.176 120.333 120.570 -0.102 0.000 2.493 34 I HA -0.248 3.922 4.170 0.001 0.000 0.254 34 I C 1.240 177.295 176.117 -0.104 0.000 1.160 34 I CA 1.018 62.269 61.300 -0.083 0.000 1.445 34 I CB -0.204 37.769 38.000 -0.046 0.000 1.086 34 I HN 0.256 nan 8.210 nan 0.000 0.433 35 D N 0.324 120.637 120.400 -0.144 0.000 2.339 35 D HA 0.056 4.696 4.640 0.001 0.000 0.217 35 D C 0.502 176.678 176.300 -0.207 0.000 1.050 35 D CA 0.458 54.373 54.000 -0.142 0.000 0.856 35 D CB -0.061 40.677 40.800 -0.102 0.000 0.922 35 D HN 0.343 nan 8.370 nan 0.000 0.518 36 N N -0.155 118.368 118.700 -0.295 0.000 2.553 36 N HA 0.238 4.978 4.740 0.001 0.000 0.298 36 N C 0.595 175.992 175.510 -0.189 0.000 1.596 36 N CA -0.015 52.855 53.050 -0.300 0.000 0.910 36 N CB 1.842 39.993 38.487 -0.561 0.000 1.336 36 N HN 0.084 nan 8.380 nan 0.000 0.497 37 G N 0.456 109.180 108.800 -0.127 0.000 2.176 37 G HA2 -0.241 3.719 3.960 0.001 0.000 0.232 37 G HA3 -0.241 3.719 3.960 0.001 0.000 0.232 37 G C 0.253 175.115 174.900 -0.063 0.000 0.986 37 G CA -0.195 44.860 45.100 -0.075 0.000 0.643 37 G HN 0.295 nan 8.290 nan 0.000 0.522 38 T N 1.698 116.198 114.554 -0.089 0.000 2.814 38 T HA 0.461 4.811 4.350 0.001 0.000 0.297 38 T C 1.576 176.249 174.700 -0.045 0.000 0.956 38 T CA 0.913 62.968 62.100 -0.074 0.000 1.123 38 T CB 1.265 70.071 68.868 -0.103 0.000 0.902 38 T HN 0.683 nan 8.240 nan 0.000 0.528 39 T N -0.455 114.088 114.554 -0.018 0.000 3.023 39 T HA 0.609 4.959 4.350 0.001 0.000 0.253 39 T C 0.355 175.069 174.700 0.024 0.000 1.038 39 T CA -0.141 61.965 62.100 0.010 0.000 0.962 39 T CB 0.404 69.298 68.868 0.042 0.000 1.018 39 T HN 0.708 nan 8.240 nan 0.000 0.521 40 A N 0.752 123.565 122.820 -0.013 0.000 2.577 40 A HA 0.701 5.022 4.320 0.001 0.000 0.297 40 A C -1.548 175.972 177.584 -0.105 0.000 1.060 40 A CA -0.915 51.105 52.037 -0.029 0.000 0.697 40 A CB 1.007 20.006 19.000 -0.001 0.000 1.281 40 A HN 0.380 nan 8.150 nan 0.000 0.402 41 I N 2.003 122.509 120.570 -0.106 0.000 2.362 41 I HA 0.358 4.528 4.170 0.001 0.000 0.289 41 I C -0.578 175.446 176.117 -0.155 0.000 0.994 41 I CA -0.928 60.303 61.300 -0.115 0.000 1.158 41 I CB 1.883 39.845 38.000 -0.064 0.000 1.315 41 I HN 0.344 nan 8.210 nan 0.000 0.451 42 V N 7.759 127.568 119.914 -0.175 0.000 2.368 42 V HA 0.217 4.337 4.120 0.001 0.000 0.266 42 V C 0.136 176.181 176.094 -0.081 0.000 1.045 42 V CA -0.452 61.739 62.300 -0.181 0.000 0.899 42 V CB 1.294 32.977 31.823 -0.233 0.000 1.006 42 V HN 0.381 nan 8.190 nan 0.000 0.470 43 V N 3.913 123.799 119.914 -0.047 0.000 2.435 43 V HA 0.732 4.853 4.120 0.001 0.000 0.290 43 V C 1.050 177.238 176.094 0.156 0.000 1.030 43 V CA 0.237 62.578 62.300 0.068 0.000 0.881 43 V CB 0.934 32.849 31.823 0.154 0.000 0.983 43 V HN 1.106 nan 8.190 nan 0.000 0.445 44 G N 3.386 112.286 108.800 0.166 0.000 2.198 44 G HA2 -0.125 3.836 3.960 0.001 0.000 0.257 44 G HA3 -0.125 3.836 3.960 0.001 0.000 0.257 44 G C 0.461 175.457 174.900 0.161 0.000 1.042 44 G CA 0.133 45.364 45.100 0.218 0.000 0.791 44 G HN 1.319 nan 8.290 nan 0.000 0.502 45 G N -1.286 107.568 108.800 0.089 0.000 2.510 45 G HA2 0.542 4.502 3.960 0.001 0.000 0.280 45 G HA3 0.542 4.502 3.960 0.001 0.000 0.280 45 G C 1.237 176.207 174.900 0.116 0.000 1.386 45 G CA 0.887 46.039 45.100 0.088 0.000 1.047 45 G HN 0.496 nan 8.290 nan 0.000 0.527 46 T N 0.118 114.772 114.554 0.166 0.000 2.699 46 T HA -0.159 4.192 4.350 0.001 0.000 0.268 46 T C 2.504 177.256 174.700 0.088 0.000 1.036 46 T CA 2.090 64.281 62.100 0.151 0.000 1.147 46 T CB -0.497 68.510 68.868 0.232 0.000 0.862 46 T HN 0.413 nan 8.240 nan 0.000 0.446 47 T N 0.957 115.557 114.554 0.076 0.000 2.962 47 T HA 0.055 4.405 4.350 0.001 0.000 0.270 47 T C 1.965 176.656 174.700 -0.015 0.000 1.088 47 T CA 1.020 63.137 62.100 0.028 0.000 1.127 47 T CB -0.398 68.502 68.868 0.053 0.000 0.883 47 T HN 0.528 nan 8.240 nan 0.000 0.493 48 G N 0.723 109.528 108.800 0.010 0.000 3.181 48 G HA2 0.160 4.120 3.960 0.001 0.000 0.219 48 G HA3 0.160 4.120 3.960 0.001 0.000 0.219 48 G C 0.101 174.999 174.900 -0.004 0.000 1.182 48 G CA -0.318 44.769 45.100 -0.022 0.000 0.791 48 G HN 0.559 nan 8.290 nan 0.000 0.537 49 E N -0.014 120.202 120.200 0.026 0.000 2.360 49 E HA -0.289 4.061 4.350 0.001 0.000 0.238 49 E C 1.870 178.526 176.600 0.095 0.000 1.186 49 E CA 0.250 56.695 56.400 0.075 0.000 0.719 49 E CB -1.554 28.236 29.700 0.151 0.000 1.236 49 E HN 0.641 nan 8.360 nan 0.000 0.386 50 S N -1.143 114.609 115.700 0.087 0.000 2.387 50 S HA -0.155 4.315 4.470 0.001 0.000 0.230 50 S C -0.680 173.963 174.600 0.072 0.000 1.035 50 S CA 1.232 59.492 58.200 0.100 0.000 1.014 50 S CB -0.696 62.586 63.200 0.137 0.000 0.836 50 S HN 0.200 nan 8.310 nan 0.000 0.466 51 P HA -0.031 nan 4.420 nan 0.000 0.218 51 P C 1.431 178.734 177.300 0.004 0.000 1.148 51 P CA 1.773 64.868 63.100 -0.008 0.000 0.822 51 P CB -0.416 31.243 31.700 -0.068 0.000 0.784 52 T N -4.703 109.863 114.554 0.020 0.000 3.105 52 T HA 0.259 4.609 4.350 0.001 0.000 0.253 52 T C 0.463 175.164 174.700 0.002 0.000 1.047 52 T CA -0.133 61.966 62.100 -0.001 0.000 0.944 52 T CB -0.561 68.297 68.868 -0.016 0.000 1.016 52 T HN -0.084 nan 8.240 nan 0.000 0.544 53 L N 3.012 124.260 121.223 0.041 0.000 2.325 53 L HA 0.480 4.821 4.340 0.001 0.000 0.279 53 L C 1.025 177.902 176.870 0.012 0.000 1.054 53 L CA -0.994 53.866 54.840 0.034 0.000 0.804 53 L CB 1.376 43.470 42.059 0.057 0.000 1.200 53 L HN 0.241 nan 8.230 nan 0.000 0.436 54 T N -1.780 112.772 114.554 -0.004 0.000 2.788 54 T HA 0.026 4.376 4.350 0.001 0.000 0.287 54 T C 1.228 175.926 174.700 -0.004 0.000 1.007 54 T CA -0.109 61.990 62.100 -0.001 0.000 1.005 54 T CB 1.428 70.292 68.868 -0.007 0.000 1.012 54 T HN 0.602 nan 8.240 nan 0.000 0.530 55 S N 0.151 115.855 115.700 0.007 0.000 2.382 55 S HA -0.149 4.322 4.470 0.001 0.000 0.228 55 S C 1.739 176.323 174.600 -0.025 0.000 1.027 55 S CA 1.638 59.841 58.200 0.004 0.000 0.991 55 S CB -0.739 62.478 63.200 0.029 0.000 0.823 55 S HN 0.785 nan 8.310 nan 0.000 0.469 56 E N 1.247 121.440 120.200 -0.012 0.000 2.072 56 E HA -0.046 4.305 4.350 0.001 0.000 0.191 56 E C 2.125 178.714 176.600 -0.017 0.000 0.985 56 E CA 1.364 57.758 56.400 -0.010 0.000 0.801 56 E CB -0.300 29.403 29.700 0.005 0.000 0.750 56 E HN 0.663 nan 8.360 nan 0.000 0.452 57 E N 0.730 120.924 120.200 -0.010 0.000 2.110 57 E HA -0.190 4.160 4.350 0.001 0.000 0.193 57 E C 1.869 178.419 176.600 -0.082 0.000 0.988 57 E CA 1.000 57.404 56.400 0.007 0.000 0.804 57 E CB -0.061 29.646 29.700 0.012 0.000 0.745 57 E HN 0.183 nan 8.360 nan 0.000 0.458 58 K N 0.421 120.708 120.400 -0.188 0.000 1.985 58 K HA -0.135 4.185 4.320 0.001 0.000 0.210 58 K C 2.232 178.291 176.600 -0.902 0.000 1.047 58 K CA 1.390 57.367 56.287 -0.516 0.000 0.932 58 K CB -0.235 32.019 32.500 -0.409 0.000 0.716 58 K HN -0.034 nan 8.250 nan 0.000 0.439 59 V N 1.509 121.121 119.914 -0.504 0.000 2.332 59 V HA -0.287 3.833 4.120 0.001 0.000 0.248 59 V C 2.363 178.404 176.094 -0.090 0.000 1.055 59 V CA 2.110 64.257 62.300 -0.256 0.000 1.038 59 V CB -0.798 31.000 31.823 -0.042 0.000 0.651 59 V HN 0.405 nan 8.190 nan 0.000 0.450 60 A N -0.348 122.459 122.820 -0.022 0.000 1.933 60 A HA -0.191 4.129 4.320 0.001 0.000 0.218 60 A C 2.156 179.902 177.584 0.270 0.000 1.175 60 A CA 2.092 54.197 52.037 0.113 0.000 0.628 60 A CB -0.505 18.605 19.000 0.184 0.000 0.814 60 A HN 0.466 nan 8.150 nan 0.000 0.444 61 L N -1.442 119.889 121.223 0.180 0.000 2.072 61 L HA -0.068 4.272 4.340 0.001 0.000 0.205 61 L C 2.273 179.314 176.870 0.284 0.000 1.079 61 L CA 1.742 56.726 54.840 0.240 0.000 0.752 61 L CB -0.842 41.240 42.059 0.040 0.000 0.906 61 L HN 0.444 nan 8.230 nan 0.000 0.436 62 Y N 0.130 120.521 120.300 0.152 0.000 2.128 62 Y HA -0.225 4.325 4.550 0.001 0.000 0.284 62 Y C 2.937 178.900 175.900 0.105 0.000 1.154 62 Y CA 1.566 59.727 58.100 0.103 0.000 1.149 62 Y CB -1.196 37.309 38.460 0.074 0.000 0.976 62 Y HN 0.231 nan 8.280 nan 0.000 0.505 63 R N -0.707 119.951 120.500 0.264 0.000 2.083 63 R HA -0.233 4.107 4.340 0.001 0.000 0.237 63 R C 2.214 178.616 176.300 0.170 0.000 1.137 63 R CA 1.913 58.117 56.100 0.173 0.000 0.951 63 R CB -0.527 29.845 30.300 0.120 0.000 0.851 63 R HN 0.420 nan 8.270 nan 0.000 0.434 64 H N -0.088 119.066 119.070 0.140 0.000 2.321 64 H HA -0.081 4.476 4.556 0.001 0.000 0.300 64 H C 1.894 177.304 175.328 0.137 0.000 1.087 64 H CA 2.152 58.287 56.048 0.145 0.000 1.319 64 H CB -0.228 29.724 29.762 0.317 0.000 1.379 64 H HN 0.011 nan 8.280 nan 0.000 0.501 65 V N -0.382 119.614 119.914 0.137 0.000 2.343 65 V HA -0.234 3.887 4.120 0.001 0.000 0.247 65 V C 2.665 178.755 176.094 -0.008 0.000 1.051 65 V CA 1.484 63.805 62.300 0.034 0.000 1.036 65 V CB -0.678 31.214 31.823 0.115 0.000 0.654 65 V HN 0.319 nan 8.190 nan 0.000 0.451 66 V N 0.088 120.023 119.914 0.036 0.000 2.324 66 V HA -0.291 3.829 4.120 0.001 0.000 0.250 66 V C 2.719 178.802 176.094 -0.019 0.000 1.060 66 V CA 2.576 64.886 62.300 0.017 0.000 1.042 66 V CB -0.690 31.158 31.823 0.043 0.000 0.650 66 V HN 0.678 nan 8.190 nan 0.000 0.450 67 S N -0.851 114.823 115.700 -0.042 0.000 2.387 67 S HA -0.121 4.349 4.470 0.001 0.000 0.226 67 S C 1.927 176.468 174.600 -0.099 0.000 1.026 67 S CA 1.695 59.859 58.200 -0.059 0.000 0.972 67 S CB -0.050 63.118 63.200 -0.053 0.000 0.814 67 S HN 0.313 nan 8.310 nan 0.000 0.477 68 V N 1.428 121.233 119.914 -0.180 0.000 2.379 68 V HA -0.052 4.069 4.120 0.001 0.000 0.245 68 V C 2.543 178.593 176.094 -0.074 0.000 1.044 68 V CA 1.498 63.704 62.300 -0.156 0.000 1.036 68 V CB -0.530 31.143 31.823 -0.251 0.000 0.664 68 V HN 0.429 nan 8.190 nan 0.000 0.453 69 V N -0.172 119.708 119.914 -0.058 0.000 2.407 69 V HA -0.203 3.917 4.120 0.001 0.000 0.248 69 V C 1.447 177.527 176.094 -0.023 0.000 1.055 69 V CA 1.760 64.042 62.300 -0.031 0.000 1.049 69 V CB -0.735 31.077 31.823 -0.020 0.000 0.662 69 V HN 0.850 nan 8.190 nan 0.000 0.455 70 D N -0.100 120.286 120.400 -0.024 0.000 2.689 70 D HA -0.241 4.399 4.640 0.001 0.000 0.237 70 D C 0.756 177.050 176.300 -0.010 0.000 1.148 70 D CA 0.824 54.814 54.000 -0.016 0.000 0.656 70 D CB -0.858 39.932 40.800 -0.017 0.000 1.050 70 D HN 0.475 nan 8.370 nan 0.000 0.426 71 K N -1.857 118.539 120.400 -0.006 0.000 3.426 71 K HA -0.280 4.040 4.320 0.001 0.000 0.315 71 K C 1.472 178.070 176.600 -0.003 0.000 1.293 71 K CA 1.473 57.758 56.287 -0.002 0.000 0.955 71 K CB -1.579 30.919 32.500 -0.002 0.000 1.238 71 K HN 0.593 nan 8.250 nan 0.000 0.441 72 R N 0.557 121.053 120.500 -0.006 0.000 2.115 72 R HA -0.044 4.296 4.340 0.001 0.000 0.230 72 R C 1.339 177.637 176.300 -0.003 0.000 1.111 72 R CA 1.570 57.666 56.100 -0.007 0.000 0.976 72 R CB 0.067 30.361 30.300 -0.011 0.000 0.870 72 R HN 0.278 nan 8.270 nan 0.000 0.445 73 V N -3.520 116.394 119.914 0.001 0.000 3.159 73 V HA 0.518 4.639 4.120 0.001 0.000 0.308 73 V C -2.933 173.177 176.094 0.027 0.000 1.190 73 V CA -3.176 59.132 62.300 0.013 0.000 1.037 73 V CB 2.286 34.111 31.823 0.003 0.000 1.060 73 V HN -0.201 nan 8.190 nan 0.000 0.437 74 P HA 0.390 nan 4.420 nan 0.000 0.271 74 P C -0.866 176.453 177.300 0.031 0.000 1.218 74 P CA -0.086 63.071 63.100 0.096 0.000 0.780 74 P CB 0.920 32.781 31.700 0.267 0.000 0.901 75 V N 4.768 124.685 119.914 0.005 0.000 2.384 75 V HA 0.358 4.479 4.120 0.001 0.000 0.287 75 V C 0.219 176.254 176.094 -0.099 0.000 1.020 75 V CA -0.333 61.937 62.300 -0.049 0.000 0.850 75 V CB 0.917 32.724 31.823 -0.027 0.000 0.987 75 V HN 0.367 nan 8.190 nan 0.000 0.436 76 I N 4.268 124.727 120.570 -0.186 0.000 2.362 76 I HA 0.656 4.826 4.170 0.001 0.000 0.289 76 I C 0.476 176.430 176.117 -0.272 0.000 0.994 76 I CA -0.497 60.647 61.300 -0.260 0.000 1.158 76 I CB 1.734 39.472 38.000 -0.436 0.000 1.315 76 I HN 0.635 nan 8.210 nan 0.000 0.451 77 A N 4.446 127.055 122.820 -0.352 0.000 2.276 77 A HA 0.570 4.891 4.320 0.001 0.000 0.300 77 A C 0.830 178.214 177.584 -0.334 0.000 1.235 77 A CA -0.468 51.205 52.037 -0.605 0.000 0.867 77 A CB 0.428 18.714 19.000 -1.190 0.000 1.137 77 A HN 0.921 nan 8.150 nan 0.000 0.527 78 G N 2.160 110.874 108.800 -0.143 0.000 2.909 78 G HA2 0.266 4.227 3.960 0.001 0.000 0.269 78 G HA3 0.266 4.227 3.960 0.001 0.000 0.269 78 G C 0.918 175.902 174.900 0.139 0.000 0.726 78 G CA 0.594 45.720 45.100 0.043 0.000 2.082 78 G HN 1.002 nan 8.290 nan 0.000 0.588 79 T N -1.055 113.548 114.554 0.082 0.000 3.088 79 T HA 0.194 4.544 4.350 0.001 0.000 0.259 79 T C 1.320 176.123 174.700 0.172 0.000 1.122 79 T CA 0.265 62.457 62.100 0.153 0.000 1.095 79 T CB 0.525 69.445 68.868 0.087 0.000 0.930 79 T HN 0.340 nan 8.240 nan 0.000 0.508 80 G N 1.152 110.069 108.800 0.195 0.000 2.420 80 G HA2 0.516 4.476 3.960 0.001 0.000 0.284 80 G HA3 0.516 4.476 3.960 0.001 0.000 0.284 80 G C -0.195 174.860 174.900 0.258 0.000 1.177 80 G CA -0.131 45.102 45.100 0.221 0.000 0.841 80 G HN 0.595 nan 8.290 nan 0.000 0.527 81 S N -0.712 115.118 115.700 0.217 0.000 2.971 81 S HA 0.318 4.788 4.470 0.001 0.000 0.320 81 S C 0.756 175.305 174.600 -0.086 0.000 1.111 81 S CA -0.385 57.930 58.200 0.191 0.000 0.870 81 S CB 1.104 64.423 63.200 0.198 0.000 1.331 81 S HN 0.743 nan 8.310 nan 0.000 0.635 82 N N -0.058 118.386 118.700 -0.426 0.000 2.314 82 N HA 0.063 4.803 4.740 0.001 0.000 0.200 82 N C -0.199 175.188 175.510 -0.206 0.000 1.135 82 N CA -0.309 52.421 53.050 -0.534 0.000 0.835 82 N CB -0.152 37.836 38.487 -0.831 0.000 0.989 82 N HN 0.425 nan 8.380 nan 0.000 0.478 83 N N 0.855 119.542 118.700 -0.021 0.000 2.518 83 N HA 0.140 4.880 4.740 0.001 0.000 0.254 83 N C 0.331 175.924 175.510 0.139 0.000 0.979 83 N CA -0.290 52.796 53.050 0.061 0.000 0.930 83 N CB 1.535 40.062 38.487 0.068 0.000 1.152 83 N HN -0.063 nan 8.380 nan 0.000 0.505 84 T N 2.165 116.828 114.554 0.183 0.000 2.635 84 T HA -0.158 4.192 4.350 0.001 0.000 0.267 84 T C 0.996 175.681 174.700 -0.026 0.000 1.040 84 T CA 1.652 63.800 62.100 0.080 0.000 1.156 84 T CB -0.375 68.549 68.868 0.092 0.000 0.863 84 T HN 0.613 nan 8.240 nan 0.000 0.430 85 H N 1.023 120.095 119.070 0.004 0.000 2.353 85 H HA 0.205 4.761 4.556 0.001 0.000 0.300 85 H C 2.454 177.789 175.328 0.011 0.000 1.090 85 H CA 1.313 57.362 56.048 0.001 0.000 1.327 85 H CB -0.526 29.240 29.762 0.007 0.000 1.383 85 H HN 0.403 nan 8.280 nan 0.000 0.508 86 A N -0.087 122.819 122.820 0.143 0.000 1.933 86 A HA -0.176 4.145 4.320 0.001 0.000 0.218 86 A C 2.458 180.090 177.584 0.080 0.000 1.175 86 A CA 1.754 53.852 52.037 0.102 0.000 0.628 86 A CB -0.604 18.453 19.000 0.096 0.000 0.814 86 A HN 0.371 nan 8.150 nan 0.000 0.444 87 S N -0.102 115.635 115.700 0.061 0.000 2.368 87 S HA -0.117 4.353 4.470 0.001 0.000 0.225 87 S C 1.798 176.400 174.600 0.005 0.000 1.030 87 S CA 1.427 59.650 58.200 0.039 0.000 0.999 87 S CB -0.487 62.704 63.200 -0.015 0.000 0.844 87 S HN 0.552 nan 8.310 nan 0.000 0.459 88 I N 1.930 122.478 120.570 -0.037 0.000 2.127 88 I HA -0.236 3.934 4.170 0.001 0.000 0.241 88 I C 2.084 178.206 176.117 0.010 0.000 1.075 88 I CA 1.336 62.611 61.300 -0.041 0.000 1.334 88 I CB -0.497 37.447 38.000 -0.094 0.000 1.040 88 I HN 0.195 nan 8.210 nan 0.000 0.405 89 D N 0.620 121.041 120.400 0.035 0.000 2.117 89 D HA -0.184 4.457 4.640 0.001 0.000 0.197 89 D C 2.013 178.355 176.300 0.070 0.000 0.987 89 D CA 1.180 55.211 54.000 0.053 0.000 0.829 89 D CB -0.383 40.455 40.800 0.063 0.000 0.961 89 D HN 0.184 nan 8.370 nan 0.000 0.460 90 L N 0.873 122.148 121.223 0.087 0.000 2.093 90 L HA -0.088 4.252 4.340 0.001 0.000 0.208 90 L C 2.164 179.117 176.870 0.139 0.000 1.085 90 L CA 1.657 56.576 54.840 0.132 0.000 0.755 90 L CB -0.913 41.244 42.059 0.162 0.000 0.904 90 L HN -0.075 nan 8.230 nan 0.000 0.435 91 T N -0.113 114.493 114.554 0.087 0.000 2.720 91 T HA -0.168 4.182 4.350 0.001 0.000 0.268 91 T C 1.867 176.595 174.700 0.047 0.000 1.037 91 T CA 1.510 63.641 62.100 0.052 0.000 1.144 91 T CB -0.116 68.764 68.868 0.020 0.000 0.864 91 T HN 0.336 nan 8.240 nan 0.000 0.444 92 K N 1.320 121.748 120.400 0.046 0.000 2.026 92 K HA -0.062 4.258 4.320 0.001 0.000 0.208 92 K C 2.317 178.954 176.600 0.061 0.000 1.048 92 K CA 1.153 57.465 56.287 0.042 0.000 0.929 92 K CB -0.235 32.286 32.500 0.036 0.000 0.713 92 K HN 0.346 nan 8.250 nan 0.000 0.439 93 K N 0.703 121.153 120.400 0.084 0.000 2.147 93 K HA -0.074 4.246 4.320 0.001 0.000 0.205 93 K C 2.245 178.933 176.600 0.146 0.000 1.049 93 K CA 1.132 57.481 56.287 0.104 0.000 0.936 93 K CB -0.141 32.425 32.500 0.111 0.000 0.722 93 K HN 0.133 nan 8.250 nan 0.000 0.446 94 A N 0.902 123.827 122.820 0.174 0.000 1.898 94 A HA -0.136 4.184 4.320 0.001 0.000 0.216 94 A C 2.194 179.819 177.584 0.068 0.000 1.181 94 A CA 1.871 54.008 52.037 0.168 0.000 0.620 94 A CB -0.910 18.078 19.000 -0.020 0.000 0.819 94 A HN 0.219 nan 8.150 nan 0.000 0.442 95 T N 0.691 115.271 114.554 0.042 0.000 2.759 95 T HA -0.162 4.188 4.350 0.001 0.000 0.269 95 T C 1.758 176.481 174.700 0.038 0.000 1.042 95 T CA 1.645 63.761 62.100 0.027 0.000 1.140 95 T CB -0.317 68.564 68.868 0.022 0.000 0.864 95 T HN 0.883 nan 8.240 nan 0.000 0.455 96 E N 1.654 121.885 120.200 0.051 0.000 2.358 96 E HA -0.034 4.317 4.350 0.001 0.000 0.195 96 E C 1.893 178.525 176.600 0.054 0.000 1.010 96 E CA 0.781 57.209 56.400 0.047 0.000 0.856 96 E CB -0.314 29.412 29.700 0.042 0.000 0.795 96 E HN 0.528 nan 8.360 nan 0.000 0.504 97 V N -2.346 117.614 119.914 0.077 0.000 3.646 97 V HA 0.430 4.550 4.120 0.001 0.000 0.277 97 V C 1.277 177.410 176.094 0.066 0.000 1.274 97 V CA 0.331 62.680 62.300 0.082 0.000 1.164 97 V CB -0.302 31.595 31.823 0.122 0.000 0.926 97 V HN 0.334 nan 8.190 nan 0.000 0.442 98 G N 0.552 109.380 108.800 0.047 0.000 2.131 98 G HA2 -0.188 3.772 3.960 0.001 0.000 0.223 98 G HA3 -0.188 3.772 3.960 0.001 0.000 0.223 98 G C 0.224 175.137 174.900 0.021 0.000 0.990 98 G CA 0.344 45.462 45.100 0.030 0.000 0.671 98 G HN 1.790 nan 8.290 nan 0.000 0.521 99 V N -2.030 117.891 119.914 0.012 0.000 3.178 99 V HA 0.346 4.466 4.120 0.001 0.000 0.306 99 V C 1.108 177.195 176.094 -0.011 0.000 1.107 99 V CA 1.110 63.397 62.300 -0.023 0.000 1.195 99 V CB 0.884 32.646 31.823 -0.102 0.000 0.993 99 V HN 0.196 nan 8.190 nan 0.000 0.493 100 D N 2.256 122.655 120.400 -0.002 0.000 2.366 100 D HA 0.452 5.093 4.640 0.001 0.000 0.205 100 D C 0.591 176.925 176.300 0.056 0.000 1.022 100 D CA 1.373 55.393 54.000 0.034 0.000 0.868 100 D CB 1.157 41.995 40.800 0.064 0.000 0.953 100 D HN 1.023 nan 8.370 nan 0.000 0.514 101 A N 0.285 123.116 122.820 0.017 0.000 2.515 101 A HA 0.516 4.837 4.320 0.001 0.000 0.292 101 A C -1.422 176.117 177.584 -0.074 0.000 1.065 101 A CA -0.680 51.372 52.037 0.025 0.000 0.641 101 A CB 1.153 20.251 19.000 0.164 0.000 1.306 101 A HN -0.001 nan 8.150 nan 0.000 0.441 102 V N -1.852 118.025 119.914 -0.062 0.000 2.914 102 V HA 0.897 5.017 4.120 0.001 0.000 0.314 102 V C -0.312 175.737 176.094 -0.074 0.000 1.084 102 V CA -0.718 61.525 62.300 -0.095 0.000 0.963 102 V CB 1.808 33.599 31.823 -0.054 0.000 1.025 102 V HN 1.271 nan 8.190 nan 0.000 0.432 103 M N 4.099 123.654 119.600 -0.075 0.000 2.383 103 M HA 0.709 5.190 4.480 0.001 0.000 0.325 103 M C -2.020 174.350 176.300 0.116 0.000 1.092 103 M CA -0.752 54.533 55.300 -0.025 0.000 0.961 103 M CB 1.813 34.345 32.600 -0.113 0.000 1.672 103 M HN 0.783 nan 8.290 nan 0.000 0.438 104 L N 5.451 126.803 121.223 0.215 0.000 2.406 104 L HA 0.484 4.824 4.340 0.001 0.000 0.270 104 L C -0.563 176.622 176.870 0.524 0.000 0.982 104 L CA -0.844 54.217 54.840 0.369 0.000 0.843 104 L CB 1.706 44.024 42.059 0.432 0.000 1.225 104 L HN 0.490 nan 8.230 nan 0.000 0.412 105 V N 3.156 123.362 119.914 0.487 0.000 2.775 105 V HA 0.495 4.615 4.120 0.001 0.000 0.299 105 V C 0.837 177.170 176.094 0.398 0.000 1.062 105 V CA -0.300 62.207 62.300 0.346 0.000 1.063 105 V CB 1.684 33.637 31.823 0.216 0.000 0.994 105 V HN 0.863 nan 8.190 nan 0.000 0.483 106 A N 8.111 131.118 122.820 0.311 0.000 2.548 106 A HA 0.371 4.692 4.320 0.001 0.000 0.247 106 A C -2.308 175.257 177.584 -0.033 0.000 1.067 106 A CA -0.801 51.371 52.037 0.226 0.000 0.757 106 A CB -0.535 18.564 19.000 0.165 0.000 0.996 106 A HN 0.771 nan 8.150 nan 0.000 0.504 107 P HA 0.156 nan 4.420 nan 0.000 0.263 107 P C -0.761 176.349 177.300 -0.317 0.000 1.195 107 P CA 0.713 63.514 63.100 -0.498 0.000 0.762 107 P CB 0.009 31.331 31.700 -0.629 0.000 0.799 108 Y N 2.211 122.498 120.300 -0.022 0.000 2.392 108 Y HA 0.378 4.928 4.550 0.001 0.000 0.323 108 Y C 1.554 177.525 175.900 0.119 0.000 1.291 108 Y CA -1.062 57.058 58.100 0.032 0.000 1.345 108 Y CB -0.065 38.420 38.460 0.041 0.000 1.320 108 Y HN 0.483 nan 8.280 nan 0.000 0.518 109 Y N 0.979 121.365 120.300 0.145 0.000 2.760 109 Y HA -0.464 4.086 4.550 0.001 0.000 0.484 109 Y C 1.383 177.287 175.900 0.006 0.000 1.172 109 Y CA 2.418 60.575 58.100 0.096 0.000 2.808 109 Y CB -1.689 36.877 38.460 0.176 0.000 0.948 109 Y HN 0.838 nan 8.280 nan 0.000 0.551 110 N N 1.475 120.114 118.700 -0.101 0.000 2.467 110 N HA 0.005 4.745 4.740 0.001 0.000 0.184 110 N C -0.008 175.401 175.510 -0.167 0.000 1.106 110 N CA 1.169 54.093 53.050 -0.210 0.000 0.892 110 N CB -0.285 38.117 38.487 -0.141 0.000 0.969 110 N HN 0.605 nan 8.380 nan 0.000 0.454 111 K N 0.448 120.773 120.400 -0.126 0.000 3.257 111 K HA -0.105 4.215 4.320 0.001 0.000 0.270 111 K C -2.048 174.498 176.600 -0.089 0.000 0.984 111 K CA 0.461 56.693 56.287 -0.092 0.000 0.739 111 K CB -1.525 30.925 32.500 -0.083 0.000 1.351 111 K HN 0.488 nan 8.250 nan 0.000 0.463 112 P HA -0.001 nan 4.420 nan 0.000 0.271 112 P C 0.327 177.595 177.300 -0.053 0.000 1.233 112 P CA -0.106 62.935 63.100 -0.099 0.000 0.789 112 P CB 0.745 32.349 31.700 -0.160 0.000 0.951 113 S N 0.682 116.364 115.700 -0.030 0.000 2.661 113 S HA 0.071 4.541 4.470 0.001 0.000 0.265 113 S C 1.389 176.004 174.600 0.025 0.000 1.225 113 S CA -0.529 57.669 58.200 -0.003 0.000 0.986 113 S CB 0.330 63.532 63.200 0.003 0.000 1.008 113 S HN 0.395 nan 8.310 nan 0.000 0.565 114 Q N 0.428 120.254 119.800 0.044 0.000 2.096 114 Q HA -0.146 4.194 4.340 0.001 0.000 0.204 114 Q C 2.041 178.112 176.000 0.119 0.000 0.982 114 Q CA 2.064 57.916 55.803 0.083 0.000 0.850 114 Q CB -0.756 28.018 28.738 0.060 0.000 0.901 114 Q HN 0.920 nan 8.270 nan 0.000 0.422 115 E N 0.101 120.352 120.200 0.086 0.000 2.106 115 E HA -0.081 4.270 4.350 0.001 0.000 0.192 115 E C 1.961 178.648 176.600 0.145 0.000 0.984 115 E CA 1.360 57.833 56.400 0.121 0.000 0.806 115 E CB -0.656 29.084 29.700 0.065 0.000 0.750 115 E HN 0.360 nan 8.360 nan 0.000 0.458 116 G N 0.417 109.260 108.800 0.071 0.000 2.418 116 G HA2 -0.264 3.696 3.960 0.001 0.000 0.217 116 G HA3 -0.264 3.696 3.960 0.001 0.000 0.217 116 G C 1.635 176.540 174.900 0.009 0.000 1.158 116 G CA 1.094 46.212 45.100 0.029 0.000 0.771 116 G HN 0.258 nan 8.290 nan 0.000 0.545 117 M N -0.907 118.701 119.600 0.013 0.000 2.175 117 M HA 0.009 4.489 4.480 0.001 0.000 0.264 117 M C 2.362 178.764 176.300 0.170 0.000 1.063 117 M CA 1.096 56.380 55.300 -0.026 0.000 1.119 117 M CB -0.380 32.281 32.600 0.100 0.000 1.377 117 M HN 0.335 nan 8.290 nan 0.000 0.415 118 Y N 1.727 122.122 120.300 0.158 0.000 2.114 118 Y HA -0.311 4.239 4.550 0.001 0.000 0.282 118 Y C 2.485 178.472 175.900 0.145 0.000 1.165 118 Y CA 1.830 60.041 58.100 0.185 0.000 1.148 118 Y CB -0.256 38.269 38.460 0.107 0.000 0.972 118 Y HN 0.208 nan 8.280 nan 0.000 0.504 119 Q N -1.114 118.705 119.800 0.033 0.000 2.172 119 Q HA -0.193 4.148 4.340 0.001 0.000 0.200 119 Q C 2.146 178.091 176.000 -0.092 0.000 0.964 119 Q CA 1.812 57.577 55.803 -0.063 0.000 0.855 119 Q CB -0.630 28.139 28.738 0.050 0.000 0.918 119 Q HN 0.751 nan 8.270 nan 0.000 0.444 120 H N -0.208 118.741 119.070 -0.201 0.000 2.299 120 H HA -0.090 4.466 4.556 0.001 0.000 0.302 120 H C 1.498 176.671 175.328 -0.258 0.000 1.078 120 H CA 1.631 57.507 56.048 -0.288 0.000 1.323 120 H CB -0.141 29.340 29.762 -0.468 0.000 1.381 120 H HN 0.070 nan 8.280 nan 0.000 0.498 121 F N 1.038 120.959 119.950 -0.050 0.000 2.186 121 F HA -0.007 4.520 4.527 0.001 0.000 0.299 121 F C 2.640 178.320 175.800 -0.200 0.000 1.090 121 F CA 1.389 59.315 58.000 -0.123 0.000 1.307 121 F CB -0.460 38.539 39.000 -0.002 0.000 1.019 121 F HN 0.188 nan 8.300 nan 0.000 0.489 122 K N 0.565 120.894 120.400 -0.120 0.000 2.057 122 K HA -0.156 4.165 4.320 0.001 0.000 0.207 122 K C 2.252 178.769 176.600 -0.138 0.000 1.049 122 K CA 1.297 57.463 56.287 -0.202 0.000 0.931 122 K CB -0.291 31.953 32.500 -0.427 0.000 0.714 122 K HN 0.183 nan 8.250 nan 0.000 0.440 123 A N 1.213 123.934 122.820 -0.164 0.000 1.898 123 A HA -0.105 4.215 4.320 0.001 0.000 0.216 123 A C 2.068 179.561 177.584 -0.153 0.000 1.181 123 A CA 1.457 53.400 52.037 -0.157 0.000 0.620 123 A CB -0.512 18.371 19.000 -0.196 0.000 0.819 123 A HN 0.348 nan 8.150 nan 0.000 0.442 124 I N -0.189 120.272 120.570 -0.183 0.000 2.202 124 I HA -0.229 3.941 4.170 0.001 0.000 0.242 124 I C 2.941 179.023 176.117 -0.058 0.000 1.091 124 I CA 1.035 62.252 61.300 -0.140 0.000 1.368 124 I CB -0.391 37.504 38.000 -0.174 0.000 1.058 124 I HN 0.317 nan 8.210 nan 0.000 0.410 125 A N 0.398 123.201 122.820 -0.029 0.000 1.940 125 A HA -0.181 4.139 4.320 0.001 0.000 0.219 125 A C 2.105 179.681 177.584 -0.013 0.000 1.176 125 A CA 1.535 53.572 52.037 -0.001 0.000 0.631 125 A CB -0.386 18.625 19.000 0.018 0.000 0.814 125 A HN 0.349 nan 8.150 nan 0.000 0.446 126 E N 0.265 120.446 120.200 -0.032 0.000 2.482 126 E HA -0.049 4.301 4.350 0.001 0.000 0.196 126 E C 1.894 178.478 176.600 -0.025 0.000 1.047 126 E CA 0.952 57.337 56.400 -0.025 0.000 0.869 126 E CB -0.241 29.439 29.700 -0.032 0.000 0.836 126 E HN 0.762 nan 8.360 nan 0.000 0.520 127 S N -0.886 114.794 115.700 -0.033 0.000 2.548 127 S HA 0.065 4.536 4.470 0.001 0.000 0.215 127 S C 0.932 175.525 174.600 -0.012 0.000 0.976 127 S CA -0.095 58.088 58.200 -0.028 0.000 0.908 127 S CB 0.350 63.523 63.200 -0.045 0.000 0.781 127 S HN 0.032 nan 8.310 nan 0.000 0.519 128 T N 1.883 116.433 114.554 -0.006 0.000 2.909 128 T HA 0.558 4.908 4.350 0.001 0.000 0.299 128 T C -2.632 172.072 174.700 0.007 0.000 1.073 128 T CA -1.715 60.387 62.100 0.003 0.000 0.999 128 T CB 2.053 70.923 68.868 0.004 0.000 1.098 128 T HN -0.080 nan 8.240 nan 0.000 0.477 129 P HA 0.225 nan 4.420 nan 0.000 0.249 129 P C 0.326 177.634 177.300 0.014 0.000 1.229 129 P CA -0.001 63.106 63.100 0.011 0.000 0.788 129 P CB 0.150 31.856 31.700 0.010 0.000 1.072 130 L N 0.849 122.081 121.223 0.015 0.000 2.452 130 L HA 0.248 4.588 4.340 0.001 0.000 0.267 130 L C -2.038 174.852 176.870 0.033 0.000 1.188 130 L CA -2.150 52.703 54.840 0.021 0.000 0.821 130 L CB -0.486 41.582 42.059 0.016 0.000 1.102 130 L HN -0.228 nan 8.230 nan 0.000 0.470 131 P HA 0.067 nan 4.420 nan 0.000 0.269 131 P C -1.014 176.339 177.300 0.087 0.000 1.209 131 P CA -0.041 63.102 63.100 0.072 0.000 0.776 131 P CB 0.797 32.551 31.700 0.090 0.000 0.876 132 V N 3.959 123.926 119.914 0.088 0.000 2.588 132 V HA 0.429 4.550 4.120 0.001 0.000 0.304 132 V C -0.168 175.967 176.094 0.068 0.000 1.042 132 V CA -0.554 61.786 62.300 0.067 0.000 0.877 132 V CB 1.766 33.626 31.823 0.062 0.000 0.996 132 V HN 0.546 nan 8.190 nan 0.000 0.425 133 M N 5.745 125.355 119.600 0.017 0.000 2.149 133 M HA 0.569 5.050 4.480 0.001 0.000 0.342 133 M C -1.058 175.231 176.300 -0.018 0.000 1.068 133 M CA -0.479 54.806 55.300 -0.026 0.000 0.991 133 M CB 1.013 33.522 32.600 -0.151 0.000 1.596 133 M HN 0.537 nan 8.290 nan 0.000 0.439 134 L N 4.304 125.509 121.223 -0.031 0.000 2.464 134 L HA 0.243 4.583 4.340 0.001 0.000 0.264 134 L C -0.950 175.970 176.870 0.083 0.000 1.199 134 L CA -0.428 54.347 54.840 -0.109 0.000 0.818 134 L CB 0.362 42.280 42.059 -0.235 0.000 1.102 134 L HN 0.606 nan 8.230 nan 0.000 0.473 135 Y N 2.365 122.648 120.300 -0.029 0.000 2.344 135 Y HA 0.321 4.871 4.550 0.001 0.000 0.328 135 Y C -0.745 175.213 175.900 0.098 0.000 1.067 135 Y CA -1.940 56.189 58.100 0.048 0.000 1.247 135 Y CB 0.921 39.427 38.460 0.077 0.000 1.113 135 Y HN 0.572 nan 8.280 nan 0.000 0.465 136 N N 3.977 122.820 118.700 0.238 0.000 2.419 136 N HA 0.469 5.209 4.740 0.001 0.000 0.264 136 N C -1.603 173.932 175.510 0.041 0.000 1.031 136 N CA -0.036 53.075 53.050 0.102 0.000 0.951 136 N CB 1.398 39.955 38.487 0.117 0.000 1.101 136 N HN 0.407 nan 8.380 nan 0.000 0.488 137 V N 7.167 127.032 119.914 -0.083 0.000 2.811 137 V HA 0.363 4.484 4.120 0.001 0.000 0.266 137 V C -1.965 174.106 176.094 -0.039 0.000 0.872 137 V CA -1.214 61.031 62.300 -0.092 0.000 0.992 137 V CB 1.417 33.038 31.823 -0.336 0.000 1.016 137 V HN 0.715 nan 8.190 nan 0.000 0.496 138 P HA -0.007 nan 4.420 nan 0.000 0.223 138 P C 1.480 178.791 177.300 0.018 0.000 1.151 138 P CA 1.374 64.484 63.100 0.017 0.000 0.787 138 P CB 0.209 31.923 31.700 0.024 0.000 0.788 139 G N -0.041 108.767 108.800 0.014 0.000 2.559 139 G HA2 -0.154 3.807 3.960 0.001 0.000 0.216 139 G HA3 -0.154 3.807 3.960 0.001 0.000 0.216 139 G C 1.698 176.612 174.900 0.022 0.000 1.126 139 G CA 0.199 45.309 45.100 0.016 0.000 0.778 139 G HN 0.295 nan 8.290 nan 0.000 0.543 140 R N -0.799 119.710 120.500 0.015 0.000 2.310 140 R HA 0.169 4.509 4.340 0.001 0.000 0.199 140 R C 1.982 178.313 176.300 0.051 0.000 0.891 140 R CA 0.460 56.571 56.100 0.018 0.000 1.060 140 R CB 0.310 30.604 30.300 -0.010 0.000 1.188 140 R HN 0.182 nan 8.270 nan 0.000 0.607 141 S N 0.474 116.207 115.700 0.055 0.000 2.556 141 S HA 0.219 4.690 4.470 0.001 0.000 0.216 141 S C 1.147 175.793 174.600 0.076 0.000 0.970 141 S CA 0.062 58.329 58.200 0.111 0.000 0.912 141 S CB 0.231 63.486 63.200 0.092 0.000 0.790 141 S HN 0.274 nan 8.310 nan 0.000 0.504 142 I N -0.304 120.297 120.570 0.051 0.000 4.497 142 I HA -0.324 3.847 4.170 0.001 0.000 0.059 142 I C 0.772 176.905 176.117 0.027 0.000 0.607 142 I CA 1.303 62.625 61.300 0.036 0.000 0.958 142 I CB -1.689 36.333 38.000 0.036 0.000 0.864 142 I HN 0.316 nan 8.210 nan 0.000 0.166 143 V N 0.474 120.402 119.914 0.024 0.000 3.051 143 V HA 0.362 4.483 4.120 0.001 0.000 0.306 143 V C 0.149 176.265 176.094 0.036 0.000 1.083 143 V CA -0.135 62.178 62.300 0.022 0.000 1.104 143 V CB 1.329 33.159 31.823 0.012 0.000 1.027 143 V HN 0.406 nan 8.190 nan 0.000 0.483 144 Q N 1.884 121.710 119.800 0.043 0.000 2.274 144 Q HA 0.596 4.937 4.340 0.001 0.000 0.260 144 Q C -0.736 175.312 176.000 0.080 0.000 0.974 144 Q CA -0.752 55.084 55.803 0.055 0.000 0.876 144 Q CB 1.689 30.453 28.738 0.044 0.000 1.297 144 Q HN 0.813 nan 8.270 nan 0.000 0.446 145 I N 3.664 124.297 120.570 0.106 0.000 2.347 145 I HA 0.111 4.281 4.170 0.001 0.000 0.294 145 I C 0.449 176.621 176.117 0.093 0.000 1.090 145 I CA -0.393 60.989 61.300 0.136 0.000 1.314 145 I CB 0.309 38.395 38.000 0.144 0.000 1.423 145 I HN 0.646 nan 8.210 nan 0.000 0.503 146 S N 4.894 120.643 115.700 0.081 0.000 2.576 146 S HA 0.088 4.558 4.470 0.001 0.000 0.272 146 S C 1.345 175.972 174.600 0.045 0.000 1.352 146 S CA -0.840 57.392 58.200 0.053 0.000 1.021 146 S CB 1.429 64.653 63.200 0.040 0.000 0.887 146 S HN 0.399 nan 8.310 nan 0.000 0.542 147 V N 1.583 121.516 119.914 0.031 0.000 2.282 147 V HA -0.214 3.906 4.120 0.001 0.000 0.249 147 V C 2.335 178.428 176.094 -0.002 0.000 1.057 147 V CA 2.476 64.786 62.300 0.017 0.000 1.032 147 V CB -1.062 30.768 31.823 0.012 0.000 0.645 147 V HN 0.874 nan 8.190 nan 0.000 0.447 148 D N -0.287 120.113 120.400 -0.001 0.000 2.117 148 D HA -0.132 4.509 4.640 0.001 0.000 0.197 148 D C 2.303 178.596 176.300 -0.010 0.000 0.987 148 D CA 1.852 55.842 54.000 -0.017 0.000 0.829 148 D CB -0.435 40.352 40.800 -0.020 0.000 0.961 148 D HN 0.435 nan 8.370 nan 0.000 0.460 149 T N 0.360 114.931 114.554 0.029 0.000 2.777 149 T HA -0.084 4.267 4.350 0.001 0.000 0.266 149 T C 2.256 177.005 174.700 0.083 0.000 1.040 149 T CA 0.660 62.814 62.100 0.091 0.000 1.141 149 T CB -0.320 68.639 68.868 0.152 0.000 0.868 149 T HN -0.031 nan 8.240 nan 0.000 0.444 150 V N 1.253 121.184 119.914 0.029 0.000 2.295 150 V HA -0.160 3.961 4.120 0.001 0.000 0.246 150 V C 2.676 178.680 176.094 -0.149 0.000 1.049 150 V CA 1.395 63.676 62.300 -0.030 0.000 1.024 150 V CB -0.697 31.124 31.823 -0.003 0.000 0.648 150 V HN 0.307 nan 8.190 nan 0.000 0.447 151 V N -0.277 119.553 119.914 -0.140 0.000 2.287 151 V HA -0.290 3.830 4.120 0.001 0.000 0.248 151 V C 2.585 178.599 176.094 -0.135 0.000 1.053 151 V CA 2.181 64.366 62.300 -0.192 0.000 1.027 151 V CB -0.796 30.956 31.823 -0.118 0.000 0.646 151 V HN 0.468 nan 8.190 nan 0.000 0.447 152 R N -0.496 119.976 120.500 -0.047 0.000 2.091 152 R HA -0.152 4.188 4.340 0.001 0.000 0.238 152 R C 2.263 178.637 176.300 0.123 0.000 1.136 152 R CA 1.597 57.707 56.100 0.018 0.000 0.959 152 R CB -0.433 29.857 30.300 -0.017 0.000 0.856 152 R HN 0.425 nan 8.270 nan 0.000 0.437 153 L N 0.415 121.716 121.223 0.130 0.000 2.156 153 L HA -0.113 4.228 4.340 0.001 0.000 0.208 153 L C 2.515 179.385 176.870 -0.000 0.000 1.095 153 L CA 1.149 56.059 54.840 0.117 0.000 0.770 153 L CB -0.381 41.728 42.059 0.084 0.000 0.914 153 L HN 0.276 nan 8.230 nan 0.000 0.439 154 S N -0.706 114.877 115.700 -0.196 0.000 2.469 154 S HA -0.191 4.280 4.470 0.001 0.000 0.238 154 S C 1.587 176.122 174.600 -0.109 0.000 0.998 154 S CA 1.002 58.986 58.200 -0.359 0.000 0.957 154 S CB -0.345 62.212 63.200 -1.072 0.000 0.764 154 S HN 0.494 nan 8.310 nan 0.000 0.514 155 E N 0.610 120.774 120.200 -0.060 0.000 2.347 155 E HA 0.167 4.517 4.350 0.001 0.000 0.196 155 E C 0.038 176.660 176.600 0.037 0.000 1.008 155 E CA 0.154 56.552 56.400 -0.002 0.000 0.852 155 E CB -0.166 29.537 29.700 0.004 0.000 0.783 155 E HN 0.629 nan 8.360 nan 0.000 0.505 156 I N 1.781 122.384 120.570 0.055 0.000 2.556 156 I HA -0.083 4.088 4.170 0.001 0.000 0.284 156 I C 1.723 177.880 176.117 0.066 0.000 1.114 156 I CA 0.199 61.534 61.300 0.060 0.000 1.418 156 I CB 0.864 38.897 38.000 0.055 0.000 1.394 156 I HN 0.082 nan 8.210 nan 0.000 0.552 157 E N 5.319 125.551 120.200 0.054 0.000 2.077 157 E HA -0.255 4.096 4.350 0.001 0.000 0.193 157 E C 1.460 178.098 176.600 0.063 0.000 0.989 157 E CA 1.638 58.070 56.400 0.054 0.000 0.800 157 E CB 0.097 29.819 29.700 0.037 0.000 0.746 157 E HN 0.804 nan 8.360 nan 0.000 0.452 158 N N 0.661 119.395 118.700 0.056 0.000 2.383 158 N HA -0.021 4.719 4.740 0.001 0.000 0.192 158 N C 0.070 175.628 175.510 0.081 0.000 1.141 158 N CA 0.169 53.252 53.050 0.055 0.000 0.851 158 N CB -0.024 38.486 38.487 0.038 0.000 0.976 158 N HN 0.182 nan 8.380 nan 0.000 0.465 159 I N 1.916 122.554 120.570 0.112 0.000 2.287 159 I HA 0.051 4.221 4.170 0.001 0.000 0.290 159 I C 1.034 177.322 176.117 0.286 0.000 1.069 159 I CA -0.571 60.831 61.300 0.169 0.000 1.237 159 I CB 1.485 39.582 38.000 0.162 0.000 1.418 159 I HN -0.068 nan 8.210 nan 0.000 0.481 160 V N 2.794 122.813 119.914 0.175 0.000 3.556 160 V HA 0.683 4.803 4.120 0.001 0.000 0.287 160 V C 0.512 176.407 176.094 -0.331 0.000 1.422 160 V CA 0.281 62.623 62.300 0.070 0.000 1.038 160 V CB 0.246 32.075 31.823 0.011 0.000 0.850 160 V HN 0.640 nan 8.190 nan 0.000 0.437 161 A N -0.140 122.405 122.820 -0.458 0.000 2.586 161 A HA 0.884 5.204 4.320 0.001 0.000 0.290 161 A C -1.407 175.935 177.584 -0.403 0.000 1.086 161 A CA -0.097 51.544 52.037 -0.660 0.000 0.665 161 A CB 1.943 20.933 19.000 -0.017 0.000 1.279 161 A HN 0.635 nan 8.150 nan 0.000 0.423 165 A N 2.199 125.129 122.820 0.184 0.000 2.532 165 A HA 0.523 4.843 4.320 0.001 0.000 0.273 165 A C 1.612 179.248 177.584 0.086 0.000 1.342 165 A CA 0.426 52.550 52.037 0.145 0.000 0.929 165 A CB -0.110 19.040 19.000 0.249 0.000 1.051 165 A HN 0.479 nan 8.150 nan 0.000 0.521 166 G N -0.993 107.851 108.800 0.074 0.000 2.744 166 G HA2 0.301 4.262 3.960 0.001 0.000 0.211 166 G HA3 0.301 4.262 3.960 0.001 0.000 0.211 166 G C 1.221 176.137 174.900 0.026 0.000 1.143 166 G CA 0.492 45.620 45.100 0.046 0.000 0.788 166 G HN 1.563 nan 8.290 nan 0.000 0.534 167 G N -0.174 108.638 108.800 0.021 0.000 2.168 167 G HA2 -0.269 3.691 3.960 0.001 0.000 0.257 167 G HA3 -0.269 3.691 3.960 0.001 0.000 0.257 167 G C -0.071 174.833 174.900 0.007 0.000 0.997 167 G CA 0.453 45.555 45.100 0.003 0.000 0.708 167 G HN 0.610 nan 8.290 nan 0.000 0.520 168 D N -0.083 120.326 120.400 0.016 0.000 2.421 168 D HA 0.415 5.056 4.640 0.001 0.000 0.254 168 D C 1.556 177.865 176.300 0.015 0.000 1.238 168 D CA 0.049 54.057 54.000 0.014 0.000 0.919 168 D CB 1.173 41.984 40.800 0.018 0.000 1.152 168 D HN 0.499 nan 8.370 nan 0.000 0.552 169 V N 2.366 122.284 119.914 0.006 0.000 3.141 169 V HA -0.055 4.065 4.120 0.001 0.000 0.265 169 V C 1.887 177.985 176.094 0.007 0.000 1.126 169 V CA 0.796 63.098 62.300 0.003 0.000 1.141 169 V CB -0.698 31.119 31.823 -0.011 0.000 0.743 169 V HN 0.507 nan 8.190 nan 0.000 0.492 170 L N 1.500 122.728 121.223 0.008 0.000 2.131 170 L HA -0.063 4.277 4.340 0.001 0.000 0.206 170 L C 3.015 179.895 176.870 0.016 0.000 1.087 170 L CA 1.865 56.710 54.840 0.009 0.000 0.767 170 L CB -1.154 40.909 42.059 0.006 0.000 0.917 170 L HN 0.594 nan 8.230 nan 0.000 0.441 171 T N -2.661 111.906 114.554 0.021 0.000 2.821 171 T HA -0.176 4.175 4.350 0.001 0.000 0.267 171 T C 1.866 176.589 174.700 0.039 0.000 1.046 171 T CA 0.975 63.092 62.100 0.029 0.000 1.139 171 T CB -0.284 68.605 68.868 0.034 0.000 0.871 171 T HN 0.147 nan 8.240 nan 0.000 0.454 172 M N 1.109 120.733 119.600 0.040 0.000 2.117 172 M HA -0.081 4.400 4.480 0.001 0.000 0.262 172 M C 2.691 179.017 176.300 0.043 0.000 1.065 172 M CA 1.796 57.125 55.300 0.050 0.000 1.114 172 M CB -0.966 31.657 32.600 0.038 0.000 1.361 172 M HN 0.300 nan 8.290 nan 0.000 0.408 173 T N -0.016 114.555 114.554 0.027 0.000 2.665 173 T HA -0.229 4.121 4.350 0.001 0.000 0.268 173 T C 1.672 176.388 174.700 0.027 0.000 1.035 173 T CA 1.778 63.892 62.100 0.023 0.000 1.151 173 T CB -0.296 68.580 68.868 0.014 0.000 0.862 173 T HN 0.489 nan 8.240 nan 0.000 0.438 174 E N 0.194 120.408 120.200 0.024 0.000 2.072 174 E HA -0.073 4.277 4.350 0.001 0.000 0.191 174 E C 2.200 178.814 176.600 0.024 0.000 0.985 174 E CA 0.718 57.129 56.400 0.019 0.000 0.801 174 E CB -0.177 29.532 29.700 0.014 0.000 0.750 174 E HN 0.493 nan 8.360 nan 0.000 0.452 175 I N 0.847 121.441 120.570 0.040 0.000 2.163 175 I HA -0.319 3.851 4.170 0.001 0.000 0.243 175 I C 2.357 178.520 176.117 0.076 0.000 1.085 175 I CA 1.078 62.411 61.300 0.056 0.000 1.347 175 I CB -0.257 37.809 38.000 0.109 0.000 1.044 175 I HN 0.176 nan 8.210 nan 0.000 0.408 176 I N 0.478 121.098 120.570 0.085 0.000 2.163 176 I HA -0.338 3.833 4.170 0.001 0.000 0.243 176 I C 2.691 178.841 176.117 0.056 0.000 1.085 176 I CA 1.734 63.085 61.300 0.086 0.000 1.347 176 I CB -0.420 37.615 38.000 0.057 0.000 1.044 176 I HN 0.303 nan 8.210 nan 0.000 0.408 177 E N 1.223 121.443 120.200 0.034 0.000 2.077 177 E HA -0.256 4.095 4.350 0.001 0.000 0.193 177 E C 2.040 178.646 176.600 0.011 0.000 0.989 177 E CA 1.403 57.815 56.400 0.020 0.000 0.800 177 E CB 0.093 29.801 29.700 0.013 0.000 0.746 177 E HN 0.406 nan 8.360 nan 0.000 0.452 178 K N 0.150 120.550 120.400 0.000 0.000 2.365 178 K HA 0.008 4.328 4.320 0.001 0.000 0.197 178 K C 0.766 177.339 176.600 -0.046 0.000 1.042 178 K CA 0.832 57.106 56.287 -0.022 0.000 0.987 178 K CB 0.383 32.865 32.500 -0.030 0.000 0.779 178 K HN 0.221 nan 8.250 nan 0.000 0.484 179 T N -1.347 113.179 114.554 -0.047 0.000 2.918 179 T HA 0.583 4.934 4.350 0.001 0.000 0.283 179 T C 0.387 175.090 174.700 0.005 0.000 1.001 179 T CA -1.046 61.004 62.100 -0.083 0.000 1.041 179 T CB 1.738 70.500 68.868 -0.177 0.000 1.028 179 T HN 0.081 nan 8.240 nan 0.000 0.511 180 A N 1.160 123.989 122.820 0.015 0.000 2.387 180 A HA 0.244 4.565 4.320 0.001 0.000 0.251 180 A C 1.171 178.812 177.584 0.094 0.000 1.113 180 A CA -0.281 51.785 52.037 0.048 0.000 0.794 180 A CB -0.424 18.603 19.000 0.045 0.000 1.069 180 A HN 0.922 nan 8.150 nan 0.000 0.506 181 D N -0.432 120.009 120.400 0.069 0.000 2.317 181 D HA -0.058 4.582 4.640 0.001 0.000 0.211 181 D C 0.846 177.187 176.300 0.069 0.000 0.966 181 D CA 1.379 55.416 54.000 0.062 0.000 0.876 181 D CB -0.052 40.768 40.800 0.034 0.000 0.927 181 D HN 0.687 nan 8.370 nan 0.000 0.519 182 D N -0.714 119.737 120.400 0.085 0.000 2.328 182 D HA -0.093 4.548 4.640 0.001 0.000 0.226 182 D C -0.078 176.297 176.300 0.126 0.000 1.066 182 D CA -0.425 53.618 54.000 0.072 0.000 0.861 182 D CB -0.727 40.106 40.800 0.056 0.000 0.912 182 D HN 0.054 nan 8.370 nan 0.000 0.521 183 F N 1.698 121.655 119.950 0.010 0.000 2.385 183 F HA 0.567 5.095 4.527 0.001 0.000 0.360 183 F C -0.307 175.514 175.800 0.034 0.000 1.122 183 F CA -1.178 56.838 58.000 0.027 0.000 1.090 183 F CB 1.124 40.140 39.000 0.026 0.000 1.150 183 F HN -0.012 nan 8.300 nan 0.000 0.472 184 A N 6.057 128.633 122.820 -0.406 0.000 2.289 184 A HA 0.645 4.965 4.320 0.001 0.000 0.298 184 A C -1.152 176.270 177.584 -0.270 0.000 1.208 184 A CA -0.570 51.331 52.037 -0.228 0.000 0.845 184 A CB 0.611 19.584 19.000 -0.046 0.000 1.125 184 A HN 0.554 nan 8.150 nan 0.000 0.517 185 V N 3.855 123.669 119.914 -0.166 0.000 2.370 185 V HA 0.297 4.417 4.120 0.001 0.000 0.283 185 V C -0.869 175.136 176.094 -0.148 0.000 1.023 185 V CA -0.176 62.090 62.300 -0.056 0.000 0.857 185 V CB 0.476 32.328 31.823 0.049 0.000 0.985 185 V HN 0.801 nan 8.190 nan 0.000 0.443 186 Y N 2.227 122.506 120.300 -0.035 0.000 2.420 186 Y HA 0.435 4.986 4.550 0.001 0.000 0.334 186 Y C 0.889 176.785 175.900 -0.008 0.000 1.094 186 Y CA -0.091 57.995 58.100 -0.023 0.000 1.126 186 Y CB 1.974 40.409 38.460 -0.042 0.000 1.217 186 Y HN 0.599 nan 8.280 nan 0.000 0.462 187 S N 0.871 116.637 115.700 0.109 0.000 2.576 187 S HA 0.291 4.762 4.470 0.001 0.000 0.276 187 S C 0.945 175.604 174.600 0.098 0.000 1.339 187 S CA 0.016 58.265 58.200 0.081 0.000 1.039 187 S CB 0.376 63.600 63.200 0.040 0.000 0.902 187 S HN 0.967 nan 8.310 nan 0.000 0.516 188 G N 2.426 111.274 108.800 0.080 0.000 3.393 188 G HA2 0.249 4.209 3.960 0.001 0.000 0.255 188 G HA3 0.249 4.209 3.960 0.001 0.000 0.255 188 G C -0.478 174.449 174.900 0.046 0.000 1.097 188 G CA -0.325 44.813 45.100 0.063 0.000 0.780 188 G HN 0.692 nan 8.290 nan 0.000 0.540 189 D N 0.521 120.936 120.400 0.025 0.000 2.505 189 D HA 0.147 4.787 4.640 0.001 0.000 0.250 189 D C -0.065 176.235 176.300 0.001 0.000 1.164 189 D CA -0.482 53.505 54.000 -0.022 0.000 0.870 189 D CB 2.034 42.806 40.800 -0.046 0.000 1.160 189 D HN -0.125 nan 8.370 nan 0.000 0.549 190 D N 2.386 122.796 120.400 0.016 0.000 2.133 190 D HA -0.145 4.495 4.640 0.001 0.000 0.195 190 D C 1.987 178.307 176.300 0.033 0.000 0.997 190 D CA 1.087 55.114 54.000 0.045 0.000 0.840 190 D CB 0.227 41.077 40.800 0.084 0.000 0.947 190 D HN 0.585 nan 8.370 nan 0.000 0.452 191 G N 0.398 109.202 108.800 0.007 0.000 2.470 191 G HA2 -0.152 3.808 3.960 0.001 0.000 0.220 191 G HA3 -0.152 3.808 3.960 0.001 0.000 0.220 191 G C 1.605 176.561 174.900 0.093 0.000 1.121 191 G CA 0.084 45.190 45.100 0.010 0.000 0.766 191 G HN 0.269 nan 8.290 nan 0.000 0.553 192 L N 0.794 122.048 121.223 0.051 0.000 2.592 192 L HA 0.091 4.431 4.340 0.001 0.000 0.227 192 L C 2.610 179.485 176.870 0.008 0.000 1.127 192 L CA -0.001 54.863 54.840 0.040 0.000 0.884 192 L CB -0.202 41.863 42.059 0.010 0.000 1.065 192 L HN 0.089 nan 8.230 nan 0.000 0.457 193 T N 0.914 115.482 114.554 0.023 0.000 2.597 193 T HA -0.284 4.066 4.350 0.001 0.000 0.267 193 T C 1.831 176.464 174.700 -0.112 0.000 1.053 193 T CA 1.937 64.027 62.100 -0.017 0.000 1.165 193 T CB -0.212 68.665 68.868 0.015 0.000 0.863 193 T HN 0.196 nan 8.240 nan 0.000 0.427 194 L N 2.497 123.644 121.223 -0.126 0.000 2.005 194 L HA 0.013 4.354 4.340 0.001 0.000 0.207 194 L C -0.716 175.912 176.870 -0.404 0.000 1.072 194 L CA 1.813 56.440 54.840 -0.354 0.000 0.744 194 L CB -1.226 40.631 42.059 -0.335 0.000 0.895 194 L HN 0.166 nan 8.230 nan 0.000 0.433 195 P HA -0.065 nan 4.420 nan 0.000 0.225 195 P C 1.275 178.487 177.300 -0.146 0.000 1.156 195 P CA 1.613 64.591 63.100 -0.204 0.000 0.787 195 P CB -0.064 31.553 31.700 -0.138 0.000 0.802 196 A N 0.130 122.877 122.820 -0.123 0.000 1.897 196 A HA -0.086 4.234 4.320 0.001 0.000 0.215 196 A C 2.330 179.851 177.584 -0.106 0.000 1.181 196 A CA 1.500 53.486 52.037 -0.085 0.000 0.620 196 A CB -1.313 17.654 19.000 -0.056 0.000 0.821 196 A HN 0.073 nan 8.150 nan 0.000 0.443 197 M N -0.514 118.979 119.600 -0.179 0.000 2.229 197 M HA -0.088 4.392 4.480 0.001 0.000 0.264 197 M C 2.489 178.748 176.300 -0.068 0.000 1.063 197 M CA 1.110 56.319 55.300 -0.151 0.000 1.114 197 M CB -0.436 32.033 32.600 -0.219 0.000 1.387 197 M HN 0.475 nan 8.290 nan 0.000 0.420 198 A N 0.457 123.165 122.820 -0.187 0.000 1.948 198 A HA -0.141 4.179 4.320 0.001 0.000 0.220 198 A C 2.024 179.659 177.584 0.084 0.000 1.177 198 A CA 2.095 54.175 52.037 0.072 0.000 0.636 198 A CB -1.066 17.919 19.000 -0.025 0.000 0.815 198 A HN 0.484 nan 8.150 nan 0.000 0.449 199 V N -4.400 115.522 119.914 0.013 0.000 3.649 199 V HA 0.565 4.685 4.120 0.001 0.000 0.275 199 V C 1.177 177.285 176.094 0.022 0.000 1.281 199 V CA 0.863 63.174 62.300 0.018 0.000 1.143 199 V CB -0.568 31.255 31.823 -0.000 0.000 0.892 199 V HN 1.548 nan 8.190 nan 0.000 0.441 200 G N -0.453 108.363 108.800 0.027 0.000 2.159 200 G HA2 0.044 4.005 3.960 0.001 0.000 0.170 200 G HA3 0.044 4.005 3.960 0.001 0.000 0.170 200 G C 0.326 175.213 174.900 -0.022 0.000 1.007 200 G CA -0.011 45.101 45.100 0.020 0.000 0.672 200 G HN 1.545 nan 8.290 nan 0.000 0.507 201 A N 0.116 122.907 122.820 -0.049 0.000 2.498 201 A HA 0.627 4.947 4.320 0.001 0.000 0.239 201 A C 1.335 178.807 177.584 -0.186 0.000 1.068 201 A CA 1.358 53.323 52.037 -0.120 0.000 0.766 201 A CB 0.432 19.366 19.000 -0.111 0.000 1.003 201 A HN 0.659 nan 8.150 nan 0.000 0.497 202 K N 1.125 121.310 120.400 -0.359 0.000 2.217 202 K HA 0.199 4.519 4.320 0.001 0.000 0.202 202 K C 0.866 177.223 176.600 -0.405 0.000 1.051 202 K CA 1.447 57.485 56.287 -0.415 0.000 0.952 202 K CB -0.069 32.070 32.500 -0.601 0.000 0.736 202 K HN 1.163 nan 8.250 nan 0.000 0.453 203 G N -0.415 108.108 108.800 -0.462 0.000 2.404 203 G HA2 0.235 4.195 3.960 0.001 0.000 0.253 203 G HA3 0.235 4.195 3.960 0.001 0.000 0.253 203 G C -2.017 172.917 174.900 0.056 0.000 1.253 203 G CA -0.362 44.659 45.100 -0.130 0.000 0.917 203 G HN 0.121 nan 8.290 nan 0.000 0.480 204 I N 0.058 120.776 120.570 0.247 0.000 2.647 204 I HA 0.721 4.892 4.170 0.001 0.000 0.295 204 I C -0.768 175.454 176.117 0.175 0.000 1.078 204 I CA -1.150 60.264 61.300 0.191 0.000 1.048 204 I CB 2.252 40.303 38.000 0.086 0.000 1.239 204 I HN 0.473 nan 8.210 nan 0.000 0.421 205 V N 6.554 126.512 119.914 0.073 0.000 2.333 205 V HA 0.536 4.656 4.120 0.001 0.000 0.274 205 V C 0.167 176.246 176.094 -0.025 0.000 1.028 205 V CA -0.288 61.968 62.300 -0.074 0.000 0.851 205 V CB 0.632 32.329 31.823 -0.210 0.000 1.000 205 V HN 0.793 nan 8.190 nan 0.000 0.456 206 S N 3.491 119.182 115.700 -0.016 0.000 2.578 206 S HA 0.626 5.096 4.470 0.001 0.000 0.301 206 S C 0.517 175.164 174.600 0.078 0.000 1.091 206 S CA -0.538 57.684 58.200 0.037 0.000 1.032 206 S CB 2.087 65.302 63.200 0.025 0.000 1.064 206 S HN 0.342 nan 8.310 nan 0.000 0.508 207 V N 3.411 123.424 119.914 0.165 0.000 2.908 207 V HA 0.220 4.340 4.120 0.001 0.000 0.240 207 V C 2.405 178.670 176.094 0.286 0.000 1.117 207 V CA 1.141 63.597 62.300 0.259 0.000 1.133 207 V CB -0.700 31.279 31.823 0.260 0.000 0.857 207 V HN 0.925 nan 8.190 nan 0.000 0.478 208 A N 1.053 123.988 122.820 0.192 0.000 2.121 208 A HA -0.125 4.196 4.320 0.001 0.000 0.218 208 A C 2.339 179.999 177.584 0.126 0.000 1.154 208 A CA 1.603 53.730 52.037 0.151 0.000 0.679 208 A CB -0.561 18.511 19.000 0.120 0.000 0.795 208 A HN 0.661 nan 8.150 nan 0.000 0.458 209 S N -0.775 114.973 115.700 0.081 0.000 2.500 209 S HA -0.196 4.274 4.470 0.001 0.000 0.239 209 S C 1.423 176.033 174.600 0.017 0.000 0.989 209 S CA 1.359 59.569 58.200 0.016 0.000 0.951 209 S CB -0.825 62.344 63.200 -0.051 0.000 0.759 209 S HN 0.723 nan 8.310 nan 0.000 0.523 210 H N 0.876 119.993 119.070 0.079 0.000 2.457 210 H HA 0.076 4.633 4.556 0.001 0.000 0.294 210 H C 2.087 177.528 175.328 0.188 0.000 1.064 210 H CA 1.671 57.799 56.048 0.133 0.000 1.330 210 H CB 0.172 29.963 29.762 0.049 0.000 1.395 210 H HN 0.542 nan 8.280 nan 0.000 0.541 211 V N -1.655 118.398 119.914 0.233 0.000 3.539 211 V HA 0.178 4.298 4.120 0.001 0.000 0.262 211 V C 0.982 177.154 176.094 0.131 0.000 1.381 211 V CA 0.343 62.750 62.300 0.177 0.000 1.060 211 V CB 0.045 31.928 31.823 0.100 0.000 0.842 211 V HN 0.358 nan 8.190 nan 0.000 0.445 212 I N -1.701 118.927 120.570 0.097 0.000 3.241 212 I HA 0.709 4.879 4.170 0.001 0.000 0.333 212 I C 1.501 177.640 176.117 0.038 0.000 1.534 212 I CA 0.130 61.467 61.300 0.062 0.000 0.979 212 I CB 0.370 38.401 38.000 0.051 0.000 1.497 212 I HN -0.032 nan 8.210 nan 0.000 0.530 213 G N 1.942 110.755 108.800 0.021 0.000 2.440 213 G HA2 -0.249 3.711 3.960 0.001 0.000 0.218 213 G HA3 -0.249 3.711 3.960 0.001 0.000 0.218 213 G C 1.269 176.157 174.900 -0.020 0.000 1.154 213 G CA 1.067 46.157 45.100 -0.016 0.000 0.767 213 G HN 0.449 nan 8.290 nan 0.000 0.552 214 N N 0.797 119.481 118.700 -0.026 0.000 2.142 214 N HA -0.051 4.689 4.740 0.001 0.000 0.186 214 N C 2.159 177.671 175.510 0.003 0.000 1.023 214 N CA 1.221 54.259 53.050 -0.020 0.000 0.852 214 N CB -0.310 38.163 38.487 -0.023 0.000 0.998 214 N HN 0.350 nan 8.380 nan 0.000 0.424 215 E N 0.580 120.788 120.200 0.014 0.000 2.153 215 E HA -0.036 4.315 4.350 0.001 0.000 0.194 215 E C 1.973 178.591 176.600 0.031 0.000 0.988 215 E CA 0.901 57.316 56.400 0.025 0.000 0.811 215 E CB -0.114 29.603 29.700 0.029 0.000 0.746 215 E HN 0.371 nan 8.360 nan 0.000 0.466 216 M N -0.048 119.568 119.600 0.028 0.000 2.156 216 M HA -0.175 4.306 4.480 0.001 0.000 0.264 216 M C 2.500 178.820 176.300 0.034 0.000 1.067 216 M CA 1.405 56.725 55.300 0.034 0.000 1.131 216 M CB -0.163 32.455 32.600 0.031 0.000 1.368 216 M HN 0.107 nan 8.290 nan 0.000 0.416 217 Q N 0.918 120.730 119.800 0.021 0.000 2.084 217 Q HA -0.221 4.119 4.340 0.001 0.000 0.202 217 Q C 1.596 177.613 176.000 0.029 0.000 0.978 217 Q CA 1.666 57.481 55.803 0.021 0.000 0.844 217 Q CB -0.006 28.734 28.738 0.003 0.000 0.898 217 Q HN 0.555 nan 8.270 nan 0.000 0.426 218 E N 0.234 120.450 120.200 0.027 0.000 2.106 218 E HA -0.179 4.171 4.350 0.001 0.000 0.192 218 E C 2.029 178.659 176.600 0.049 0.000 0.984 218 E CA 1.096 57.514 56.400 0.029 0.000 0.806 218 E CB -0.128 29.587 29.700 0.025 0.000 0.750 218 E HN 0.452 nan 8.360 nan 0.000 0.458 219 M N 0.750 120.386 119.600 0.060 0.000 2.065 219 M HA -0.215 4.266 4.480 0.001 0.000 0.259 219 M C 2.143 178.513 176.300 0.117 0.000 1.069 219 M CA 1.686 57.038 55.300 0.087 0.000 1.110 219 M CB -0.107 32.543 32.600 0.084 0.000 1.328 219 M HN 0.084 nan 8.290 nan 0.000 0.405 220 I N 0.536 121.165 120.570 0.098 0.000 2.163 220 I HA -0.273 3.897 4.170 0.001 0.000 0.243 220 I C 2.670 178.885 176.117 0.162 0.000 1.085 220 I CA 1.385 62.767 61.300 0.137 0.000 1.347 220 I CB -0.673 37.380 38.000 0.089 0.000 1.044 220 I HN 0.425 nan 8.210 nan 0.000 0.408 221 A N 0.605 123.478 122.820 0.088 0.000 1.933 221 A HA -0.148 4.172 4.320 0.001 0.000 0.218 221 A C 2.530 180.130 177.584 0.027 0.000 1.175 221 A CA 1.782 53.848 52.037 0.048 0.000 0.628 221 A CB -0.786 18.225 19.000 0.020 0.000 0.814 221 A HN 0.444 nan 8.150 nan 0.000 0.444 222 A N -0.920 121.927 122.820 0.045 0.000 1.902 222 A HA -0.037 4.283 4.320 0.001 0.000 0.217 222 A C 2.035 179.614 177.584 -0.008 0.000 1.181 222 A CA 1.626 53.667 52.037 0.007 0.000 0.623 222 A CB -0.736 18.284 19.000 0.034 0.000 0.818 222 A HN 0.757 nan 8.150 nan 0.000 0.443 223 F N 0.758 120.685 119.950 -0.038 0.000 2.069 223 F HA -0.215 4.312 4.527 0.001 0.000 0.298 223 F C 2.355 178.125 175.800 -0.051 0.000 1.113 223 F CA 2.336 60.334 58.000 -0.004 0.000 1.214 223 F CB -0.583 38.461 39.000 0.073 0.000 0.978 223 F HN 0.305 nan 8.300 nan 0.000 0.474 224 Q N -0.140 119.556 119.800 -0.173 0.000 2.291 224 Q HA -0.036 4.305 4.340 0.001 0.000 0.205 224 Q C 1.854 177.685 176.000 -0.282 0.000 0.970 224 Q CA 0.991 56.623 55.803 -0.285 0.000 0.876 224 Q CB -0.326 28.387 28.738 -0.043 0.000 0.935 224 Q HN 0.519 nan 8.270 nan 0.000 0.455 225 A N -0.159 122.514 122.820 -0.246 0.000 2.302 225 A HA 0.341 4.662 4.320 0.001 0.000 0.219 225 A C 1.342 178.706 177.584 -0.367 0.000 1.243 225 A CA 0.525 52.421 52.037 -0.235 0.000 0.856 225 A CB -0.426 18.479 19.000 -0.158 0.000 0.893 225 A HN 0.403 nan 8.150 nan 0.000 0.491 226 G N -0.121 108.314 108.800 -0.610 0.000 2.187 226 G HA2 -0.285 3.675 3.960 0.001 0.000 0.261 226 G HA3 -0.285 3.675 3.960 0.001 0.000 0.261 226 G C -0.041 174.196 174.900 -1.105 0.000 1.000 226 G CA 0.536 44.999 45.100 -1.062 0.000 0.718 226 G HN 0.690 nan 8.290 nan 0.000 0.519 227 E N 0.067 119.869 120.200 -0.663 0.000 1.979 227 E HA 0.405 4.755 4.350 0.001 0.000 0.285 227 E C 0.877 177.342 176.600 -0.224 0.000 1.188 227 E CA -0.704 55.475 56.400 -0.368 0.000 1.214 227 E CB -0.132 29.466 29.700 -0.171 0.000 1.210 227 E HN 0.401 nan 8.360 nan 0.000 0.477 228 F N 1.787 121.756 119.950 0.032 0.000 2.186 228 F HA -0.185 4.342 4.527 0.001 0.000 0.299 228 F C 2.534 178.370 175.800 0.060 0.000 1.090 228 F CA 0.841 58.880 58.000 0.065 0.000 1.307 228 F CB -0.252 38.779 39.000 0.053 0.000 1.019 228 F HN 0.245 nan 8.300 nan 0.000 0.489 229 K N 1.046 121.566 120.400 0.199 0.000 2.148 229 K HA -0.175 4.146 4.320 0.001 0.000 0.204 229 K C 1.814 178.476 176.600 0.103 0.000 1.050 229 K CA 1.350 57.717 56.287 0.133 0.000 0.942 229 K CB -0.558 31.998 32.500 0.094 0.000 0.724 229 K HN 0.169 nan 8.250 nan 0.000 0.446 230 K N 0.871 121.318 120.400 0.078 0.000 2.025 230 K HA 0.044 4.364 4.320 0.001 0.000 0.207 230 K C 2.270 178.925 176.600 0.092 0.000 1.049 230 K CA 1.263 57.587 56.287 0.063 0.000 0.933 230 K CB -0.332 32.186 32.500 0.029 0.000 0.714 230 K HN 0.276 nan 8.250 nan 0.000 0.438 231 A N 1.238 124.132 122.820 0.124 0.000 1.940 231 A HA -0.230 4.091 4.320 0.001 0.000 0.219 231 A C 2.090 179.776 177.584 0.171 0.000 1.176 231 A CA 1.647 53.784 52.037 0.167 0.000 0.631 231 A CB -0.464 18.695 19.000 0.265 0.000 0.814 231 A HN 0.431 nan 8.150 nan 0.000 0.446 232 Q N -0.956 118.946 119.800 0.170 0.000 2.123 232 Q HA -0.111 4.229 4.340 0.001 0.000 0.199 232 Q C 2.178 178.278 176.000 0.166 0.000 0.966 232 Q CA 1.563 57.466 55.803 0.167 0.000 0.845 232 Q CB -0.107 28.712 28.738 0.135 0.000 0.907 232 Q HN 0.727 nan 8.270 nan 0.000 0.439 233 K N 0.698 121.170 120.400 0.120 0.000 2.103 233 K HA -0.099 4.221 4.320 0.001 0.000 0.204 233 K C 1.846 178.496 176.600 0.082 0.000 1.052 233 K CA 0.720 57.061 56.287 0.089 0.000 0.945 233 K CB 0.070 32.610 32.500 0.066 0.000 0.722 233 K HN 0.150 nan 8.250 nan 0.000 0.443 234 L N -0.034 121.245 121.223 0.094 0.000 2.093 234 L HA -0.163 4.177 4.340 0.001 0.000 0.208 234 L C 2.544 179.465 176.870 0.086 0.000 1.085 234 L CA 1.401 56.288 54.840 0.078 0.000 0.755 234 L CB -0.543 41.562 42.059 0.076 0.000 0.904 234 L HN 0.359 nan 8.230 nan 0.000 0.435 235 H N 0.097 119.186 119.070 0.032 0.000 2.352 235 H HA -0.207 4.349 4.556 0.001 0.000 0.299 235 H C 2.312 177.652 175.328 0.020 0.000 1.097 235 H CA 1.930 57.989 56.048 0.019 0.000 1.311 235 H CB 0.085 29.856 29.762 0.014 0.000 1.377 235 H HN 0.281 nan 8.280 nan 0.000 0.504 236 Q N -0.524 119.244 119.800 -0.053 0.000 2.084 236 Q HA -0.117 4.223 4.340 0.001 0.000 0.202 236 Q C 2.370 178.314 176.000 -0.094 0.000 0.978 236 Q CA 1.508 57.251 55.803 -0.100 0.000 0.844 236 Q CB -0.181 28.560 28.738 0.006 0.000 0.898 236 Q HN 0.453 nan 8.270 nan 0.000 0.426 237 L N 0.388 121.588 121.223 -0.039 0.000 2.012 237 L HA -0.185 4.155 4.340 0.001 0.000 0.210 237 L C 2.058 178.905 176.870 -0.039 0.000 1.073 237 L CA 1.478 56.305 54.840 -0.022 0.000 0.748 237 L CB -0.704 41.358 42.059 0.006 0.000 0.891 237 L HN 0.272 nan 8.230 nan 0.000 0.431 238 L N -1.004 120.186 121.223 -0.054 0.000 2.012 238 L HA -0.176 4.164 4.340 0.001 0.000 0.210 238 L C 2.387 179.209 176.870 -0.081 0.000 1.073 238 L CA 2.029 56.841 54.840 -0.046 0.000 0.748 238 L CB -0.882 41.160 42.059 -0.030 0.000 0.891 238 L HN 0.151 nan 8.230 nan 0.000 0.431 239 V N -0.221 119.575 119.914 -0.196 0.000 2.343 239 V HA -0.295 3.825 4.120 0.001 0.000 0.247 239 V C 2.798 178.852 176.094 -0.067 0.000 1.051 239 V CA 2.154 64.352 62.300 -0.171 0.000 1.036 239 V CB -0.686 30.961 31.823 -0.294 0.000 0.654 239 V HN 0.490 nan 8.190 nan 0.000 0.451 240 R N -0.386 120.080 120.500 -0.056 0.000 2.073 240 R HA -0.123 4.217 4.340 0.001 0.000 0.234 240 R C 2.220 178.525 176.300 0.009 0.000 1.134 240 R CA 1.638 57.727 56.100 -0.018 0.000 0.952 240 R CB -0.377 29.912 30.300 -0.018 0.000 0.850 240 R HN 0.379 nan 8.270 nan 0.000 0.433 241 V N 0.112 120.033 119.914 0.011 0.000 2.358 241 V HA -0.233 3.888 4.120 0.001 0.000 0.246 241 V C 2.102 178.236 176.094 0.066 0.000 1.047 241 V CA 2.271 64.590 62.300 0.032 0.000 1.035 241 V CB -0.498 31.344 31.823 0.032 0.000 0.658 241 V HN 0.487 nan 8.190 nan 0.000 0.452 242 T N -0.286 114.318 114.554 0.084 0.000 2.720 242 T HA -0.211 4.139 4.350 0.001 0.000 0.268 242 T C 1.627 176.476 174.700 0.247 0.000 1.037 242 T CA 1.753 63.961 62.100 0.181 0.000 1.144 242 T CB -0.419 68.527 68.868 0.130 0.000 0.864 242 T HN 0.471 nan 8.240 nan 0.000 0.444 243 D N 1.355 121.834 120.400 0.132 0.000 2.116 243 D HA -0.111 4.529 4.640 0.001 0.000 0.193 243 D C 2.447 178.825 176.300 0.130 0.000 0.998 243 D CA 1.753 55.828 54.000 0.124 0.000 0.836 243 D CB -0.635 40.198 40.800 0.055 0.000 0.951 243 D HN 0.514 nan 8.370 nan 0.000 0.449 244 S N -0.260 115.487 115.700 0.079 0.000 2.447 244 S HA -0.099 4.371 4.470 0.001 0.000 0.233 244 S C 1.663 176.272 174.600 0.015 0.000 1.006 244 S CA 0.392 58.617 58.200 0.042 0.000 0.957 244 S CB -0.136 63.076 63.200 0.019 0.000 0.773 244 S HN 0.059 nan 8.310 nan 0.000 0.507 245 L N -0.020 121.219 121.223 0.026 0.000 2.599 245 L HA 0.461 4.801 4.340 0.001 0.000 0.230 245 L C 0.411 177.030 176.870 -0.419 0.000 1.141 245 L CA 0.698 55.443 54.840 -0.159 0.000 0.877 245 L CB -0.988 40.978 42.059 -0.155 0.000 1.009 245 L HN 0.366 nan 8.230 nan 0.000 0.447 246 F N -2.315 117.633 119.950 -0.004 0.000 2.764 246 F HA 0.160 4.687 4.527 0.000 0.000 0.310 246 F C 1.662 177.461 175.800 -0.002 0.000 1.124 246 F CA -0.066 57.934 58.000 -0.000 0.000 1.252 246 F CB 0.174 39.178 39.000 0.007 0.000 1.010 246 F HN -0.066 nan 8.300 nan 0.000 0.518 247 M N 0.057 119.698 119.600 0.069 0.000 2.492 247 M HA 0.242 4.722 4.480 0.001 0.000 0.262 247 M C 0.858 177.173 176.300 0.024 0.000 1.090 247 M CA 0.347 55.677 55.300 0.049 0.000 1.110 247 M CB -0.965 31.651 32.600 0.026 0.000 1.407 247 M HN 0.087 nan 8.290 nan 0.000 0.470 248 A N -0.133 122.684 122.820 -0.005 0.000 2.485 248 A HA 0.750 5.070 4.320 0.001 0.000 0.292 248 A C -2.553 175.017 177.584 -0.023 0.000 1.147 248 A CA -1.397 50.633 52.037 -0.012 0.000 0.750 248 A CB 0.317 19.298 19.000 -0.031 0.000 1.331 248 A HN 0.011 nan 8.150 nan 0.000 0.419 249 P HA 0.135 nan 4.420 nan 0.000 0.264 249 P C -0.095 177.165 177.300 -0.066 0.000 1.193 249 P CA 0.402 63.500 63.100 -0.004 0.000 0.763 249 P CB 0.676 32.376 31.700 0.000 0.000 0.810 250 S N 3.942 119.590 115.700 -0.086 0.000 2.564 250 S HA 0.268 4.739 4.470 0.001 0.000 0.278 250 S C -1.576 172.964 174.600 -0.100 0.000 1.333 250 S CA -1.058 57.019 58.200 -0.205 0.000 1.048 250 S CB -0.106 62.920 63.200 -0.291 0.000 0.900 250 S HN 0.367 nan 8.310 nan 0.000 0.505 251 P HA 0.237 nan 4.420 nan 0.000 0.276 251 P C 0.735 177.920 177.300 -0.192 0.000 1.585 251 P CA -0.195 62.784 63.100 -0.202 0.000 1.162 251 P CB 0.141 31.730 31.700 -0.185 0.000 1.556 252 T N 1.722 116.191 114.554 -0.142 0.000 2.665 252 T HA -0.089 4.262 4.350 0.001 0.000 0.268 252 T C -0.764 173.851 174.700 -0.143 0.000 1.035 252 T CA 2.063 64.093 62.100 -0.117 0.000 1.151 252 T CB -1.736 67.085 68.868 -0.080 0.000 0.862 252 T HN 0.263 nan 8.240 nan 0.000 0.438 253 P HA 0.051 nan 4.420 nan 0.000 0.217 253 P C 1.778 178.971 177.300 -0.179 0.000 1.151 253 P CA 0.281 63.282 63.100 -0.164 0.000 0.828 253 P CB -0.185 31.404 31.700 -0.185 0.000 0.788 254 V N 0.177 119.946 119.914 -0.241 0.000 2.427 254 V HA -0.218 3.903 4.120 0.001 0.000 0.248 254 V C 2.063 178.013 176.094 -0.239 0.000 1.051 254 V CA 1.858 64.011 62.300 -0.245 0.000 1.048 254 V CB -0.800 30.828 31.823 -0.325 0.000 0.666 254 V HN 0.055 nan 8.190 nan 0.000 0.456 255 K N -0.571 119.690 120.400 -0.233 0.000 2.057 255 K HA -0.149 4.171 4.320 0.001 0.000 0.207 255 K C 2.056 178.573 176.600 -0.138 0.000 1.049 255 K CA 1.963 58.134 56.287 -0.193 0.000 0.931 255 K CB -0.470 31.930 32.500 -0.167 0.000 0.714 255 K HN 0.516 nan 8.250 nan 0.000 0.440 256 T N 1.131 115.614 114.554 -0.118 0.000 2.777 256 T HA -0.115 4.236 4.350 0.001 0.000 0.266 256 T C 2.047 176.698 174.700 -0.083 0.000 1.040 256 T CA 1.279 63.326 62.100 -0.088 0.000 1.141 256 T CB -0.248 68.575 68.868 -0.075 0.000 0.868 256 T HN 0.303 nan 8.240 nan 0.000 0.444 257 A N 1.372 124.137 122.820 -0.091 0.000 1.908 257 A HA -0.027 4.294 4.320 0.001 0.000 0.218 257 A C 2.330 179.871 177.584 -0.073 0.000 1.181 257 A CA 1.285 53.280 52.037 -0.070 0.000 0.627 257 A CB -0.985 17.978 19.000 -0.062 0.000 0.818 257 A HN 0.456 nan 8.150 nan 0.000 0.445 258 L N -0.789 120.374 121.223 -0.101 0.000 2.012 258 L HA -0.253 4.087 4.340 0.001 0.000 0.210 258 L C 2.973 179.774 176.870 -0.115 0.000 1.073 258 L CA 1.812 56.579 54.840 -0.121 0.000 0.748 258 L CB -0.445 41.524 42.059 -0.149 0.000 0.891 258 L HN 0.534 nan 8.230 nan 0.000 0.431 259 Q N 0.128 119.870 119.800 -0.098 0.000 2.124 259 Q HA -0.230 4.110 4.340 0.001 0.000 0.202 259 Q C 2.176 178.138 176.000 -0.064 0.000 0.977 259 Q CA 1.759 57.514 55.803 -0.079 0.000 0.850 259 Q CB -0.115 28.584 28.738 -0.066 0.000 0.901 259 Q HN 0.512 nan 8.270 nan 0.000 0.429 260 M N 0.195 119.761 119.600 -0.057 0.000 2.358 260 M HA -0.117 4.363 4.480 0.001 0.000 0.264 260 M C 1.714 177.991 176.300 -0.038 0.000 1.064 260 M CA 1.005 56.280 55.300 -0.041 0.000 1.093 260 M CB 0.101 32.680 32.600 -0.035 0.000 1.401 260 M HN 0.114 nan 8.290 nan 0.000 0.440 261 V N -3.184 116.700 119.914 -0.051 0.000 3.099 261 V HA 0.571 4.692 4.120 0.001 0.000 0.356 261 V C 0.862 176.917 176.094 -0.065 0.000 1.364 261 V CA 0.268 62.541 62.300 -0.045 0.000 1.229 261 V CB -0.798 31.007 31.823 -0.031 0.000 1.227 261 V HN 0.626 nan 8.190 nan 0.000 0.493 262 G N 0.646 109.407 108.800 -0.066 0.000 2.176 262 G HA2 -0.232 3.728 3.960 0.001 0.000 0.253 262 G HA3 -0.232 3.728 3.960 0.001 0.000 0.253 262 G C -0.062 174.781 174.900 -0.096 0.000 0.979 262 G CA 0.332 45.392 45.100 -0.066 0.000 0.641 262 G HN 0.651 nan 8.290 nan 0.000 0.530 263 L N 1.914 123.053 121.223 -0.140 0.000 2.387 263 L HA 0.357 4.697 4.340 0.001 0.000 0.259 263 L C -0.611 176.182 176.870 -0.128 0.000 1.050 263 L CA -0.735 54.005 54.840 -0.167 0.000 0.922 263 L CB 0.849 42.724 42.059 -0.306 0.000 1.280 263 L HN 0.156 nan 8.230 nan 0.000 0.449 264 D N 2.905 123.251 120.400 -0.089 0.000 2.339 264 D HA 0.095 4.735 4.640 0.001 0.000 0.256 264 D C 0.592 176.845 176.300 -0.077 0.000 1.214 264 D CA -0.061 53.895 54.000 -0.074 0.000 0.877 264 D CB 1.647 42.416 40.800 -0.051 0.000 1.111 264 D HN 0.333 nan 8.370 nan 0.000 0.478 265 V N 1.713 121.572 119.914 -0.092 0.000 3.085 265 V HA 0.546 4.666 4.120 0.001 0.000 0.345 265 V C 0.981 177.018 176.094 -0.095 0.000 1.397 265 V CA 0.292 62.527 62.300 -0.108 0.000 1.165 265 V CB -0.264 31.471 31.823 -0.147 0.000 1.153 265 V HN 0.746 nan 8.190 nan 0.000 0.495 266 G N 0.826 109.596 108.800 -0.051 0.000 2.645 266 G HA2 -0.127 3.834 3.960 0.001 0.000 0.239 266 G HA3 -0.127 3.834 3.960 0.001 0.000 0.239 266 G C -0.067 174.832 174.900 -0.003 0.000 1.331 266 G CA 0.274 45.370 45.100 -0.006 0.000 0.890 266 G HN 1.135 nan 8.290 nan 0.000 0.572 267 S N -2.379 113.358 115.700 0.062 0.000 2.841 267 S HA 0.856 5.326 4.470 0.001 0.000 0.274 267 S C 0.340 175.036 174.600 0.161 0.000 1.044 267 S CA 0.795 59.029 58.200 0.055 0.000 0.952 267 S CB 1.002 64.221 63.200 0.032 0.000 1.331 267 S HN 2.141 nan 8.310 nan 0.000 0.610 268 V N -0.441 119.549 119.914 0.127 0.000 3.113 268 V HA 0.737 4.857 4.120 0.001 0.000 0.316 268 V C -0.958 175.188 176.094 0.087 0.000 1.125 268 V CA -1.143 61.267 62.300 0.183 0.000 1.026 268 V CB 1.326 33.191 31.823 0.070 0.000 1.080 268 V HN 0.803 nan 8.190 nan 0.000 0.444 269 R N 1.110 121.644 120.500 0.056 0.000 2.428 269 R HA 0.608 4.948 4.340 0.001 0.000 0.294 269 R C -0.621 175.652 176.300 -0.044 0.000 1.000 269 R CA -0.743 55.306 56.100 -0.085 0.000 0.960 269 R CB 1.366 31.558 30.300 -0.181 0.000 1.076 269 R HN 0.683 nan 8.270 nan 0.000 0.475 270 L N 4.658 125.844 121.223 -0.060 0.000 2.615 270 L HA -0.049 4.291 4.340 0.001 0.000 0.284 270 L C -0.962 175.881 176.870 -0.045 0.000 1.237 270 L CA -0.565 54.247 54.840 -0.047 0.000 0.905 270 L CB 0.301 42.329 42.059 -0.051 0.000 1.149 270 L HN 0.520 nan 8.230 nan 0.000 0.499 271 P HA 0.085 nan 4.420 nan 0.000 0.249 271 P C 0.019 177.304 177.300 -0.024 0.000 1.229 271 P CA 0.327 63.408 63.100 -0.032 0.000 0.788 271 P CB 0.246 31.926 31.700 -0.034 0.000 1.072 272 L N 0.107 121.318 121.223 -0.019 0.000 2.418 272 L HA 0.361 4.702 4.340 0.001 0.000 0.265 272 L C 0.599 177.460 176.870 -0.015 0.000 1.143 272 L CA -0.640 54.192 54.840 -0.014 0.000 0.809 272 L CB 0.405 42.460 42.059 -0.006 0.000 1.124 272 L HN -0.168 nan 8.230 nan 0.000 0.456 273 L N 1.467 122.680 121.223 -0.017 0.000 2.371 273 L HA 0.538 4.878 4.340 0.001 0.000 0.262 273 L C -2.325 174.533 176.870 -0.020 0.000 1.006 273 L CA -2.009 52.820 54.840 -0.018 0.000 0.818 273 L CB 2.323 44.371 42.059 -0.018 0.000 1.354 273 L HN 0.342 nan 8.230 nan 0.000 0.415 274 P HA 0.060 nan 4.420 nan 0.000 0.268 274 P C -0.617 176.667 177.300 -0.026 0.000 1.208 274 P CA -0.536 62.550 63.100 -0.024 0.000 0.777 274 P CB 0.308 31.996 31.700 -0.021 0.000 0.875 275 L N 1.768 122.972 121.223 -0.032 0.000 2.514 275 L HA 0.051 4.391 4.340 0.001 0.000 0.280 275 L C 1.359 178.216 176.870 -0.023 0.000 1.223 275 L CA 0.802 55.624 54.840 -0.030 0.000 0.864 275 L CB -0.899 41.139 42.059 -0.035 0.000 1.118 275 L HN 0.524 nan 8.230 nan 0.000 0.494 276 T N -0.587 113.955 114.554 -0.019 0.000 2.802 276 T HA 0.070 4.420 4.350 0.001 0.000 0.305 276 T C 1.126 175.817 174.700 -0.015 0.000 1.053 276 T CA -0.349 61.742 62.100 -0.015 0.000 1.058 276 T CB 0.628 69.489 68.868 -0.012 0.000 0.988 276 T HN 0.588 nan 8.240 nan 0.000 0.539 277 E N 1.010 121.202 120.200 -0.013 0.000 2.086 277 E HA -0.216 4.135 4.350 0.001 0.000 0.200 277 E C 1.883 178.476 176.600 -0.011 0.000 1.012 277 E CA 2.106 58.498 56.400 -0.012 0.000 0.812 277 E CB -0.458 29.236 29.700 -0.010 0.000 0.743 277 E HN 0.860 nan 8.360 nan 0.000 0.453 278 E N 0.342 120.536 120.200 -0.009 0.000 2.051 278 E HA -0.162 4.189 4.350 0.001 0.000 0.192 278 E C 2.143 178.738 176.600 -0.009 0.000 0.991 278 E CA 1.497 57.893 56.400 -0.008 0.000 0.799 278 E CB -0.226 29.470 29.700 -0.006 0.000 0.748 278 E HN 0.415 nan 8.360 nan 0.000 0.449 279 E N 0.431 120.625 120.200 -0.011 0.000 2.077 279 E HA -0.183 4.167 4.350 0.001 0.000 0.193 279 E C 2.186 178.776 176.600 -0.018 0.000 0.989 279 E CA 0.813 57.205 56.400 -0.014 0.000 0.800 279 E CB -0.087 29.603 29.700 -0.017 0.000 0.746 279 E HN 0.093 nan 8.360 nan 0.000 0.452 280 R N 0.516 121.004 120.500 -0.019 0.000 2.091 280 R HA -0.156 4.184 4.340 0.001 0.000 0.238 280 R C 2.278 178.568 176.300 -0.017 0.000 1.136 280 R CA 1.215 57.302 56.100 -0.022 0.000 0.959 280 R CB -0.153 30.135 30.300 -0.021 0.000 0.856 280 R HN 0.051 nan 8.270 nan 0.000 0.437 281 V N 0.063 119.969 119.914 -0.013 0.000 2.295 281 V HA -0.238 3.882 4.120 0.001 0.000 0.246 281 V C 2.151 178.240 176.094 -0.008 0.000 1.049 281 V CA 2.303 64.597 62.300 -0.010 0.000 1.024 281 V CB -0.530 31.289 31.823 -0.008 0.000 0.648 281 V HN 0.473 nan 8.190 nan 0.000 0.447 282 T N 0.555 115.104 114.554 -0.008 0.000 2.746 282 T HA -0.194 4.156 4.350 0.001 0.000 0.267 282 T C 1.878 176.574 174.700 -0.006 0.000 1.039 282 T CA 1.821 63.918 62.100 -0.005 0.000 1.142 282 T CB -0.343 68.524 68.868 -0.003 0.000 0.866 282 T HN 0.295 nan 8.240 nan 0.000 0.444 283 L N 1.269 122.485 121.223 -0.012 0.000 2.056 283 L HA -0.010 4.331 4.340 0.001 0.000 0.207 283 L C 2.517 179.378 176.870 -0.014 0.000 1.078 283 L CA 1.798 56.628 54.840 -0.016 0.000 0.749 283 L CB -0.925 41.117 42.059 -0.028 0.000 0.901 283 L HN 0.098 nan 8.230 nan 0.000 0.433 284 Q N -0.562 119.230 119.800 -0.015 0.000 2.135 284 Q HA -0.170 4.170 4.340 0.001 0.000 0.204 284 Q C 2.150 178.146 176.000 -0.007 0.000 0.981 284 Q CA 2.215 58.011 55.803 -0.012 0.000 0.856 284 Q CB -0.326 28.404 28.738 -0.013 0.000 0.902 284 Q HN 0.620 nan 8.270 nan 0.000 0.425 285 S N -0.986 114.712 115.700 -0.005 0.000 2.368 285 S HA -0.103 4.367 4.470 0.001 0.000 0.224 285 S C 1.910 176.511 174.600 0.001 0.000 1.029 285 S CA 1.169 59.368 58.200 -0.001 0.000 0.988 285 S CB -0.360 62.840 63.200 -0.000 0.000 0.838 285 S HN 0.277 nan 8.310 nan 0.000 0.462 286 V N 2.423 122.337 119.914 0.000 0.000 2.343 286 V HA -0.182 3.939 4.120 0.001 0.000 0.247 286 V C 2.412 178.508 176.094 0.004 0.000 1.051 286 V CA 1.420 63.722 62.300 0.003 0.000 1.036 286 V CB -0.646 31.180 31.823 0.005 0.000 0.654 286 V HN 0.448 nan 8.190 nan 0.000 0.451 287 M N -0.553 119.047 119.600 0.001 0.000 2.159 287 M HA -0.198 4.283 4.480 0.001 0.000 0.263 287 M C 2.208 178.512 176.300 0.006 0.000 1.063 287 M CA 1.645 56.947 55.300 0.003 0.000 1.110 287 M CB -1.219 31.379 32.600 -0.004 0.000 1.374 287 M HN 0.410 nan 8.290 nan 0.000 0.411 288 Q N -0.195 119.607 119.800 0.003 0.000 2.291 288 Q HA -0.096 4.244 4.340 0.001 0.000 0.205 288 Q C 2.031 178.035 176.000 0.007 0.000 0.970 288 Q CA 1.630 57.435 55.803 0.005 0.000 0.876 288 Q CB -0.121 28.619 28.738 0.002 0.000 0.935 288 Q HN 0.624 nan 8.270 nan 0.000 0.455 289 S N -0.274 115.430 115.700 0.007 0.000 2.527 289 S HA 0.040 4.511 4.470 0.001 0.000 0.222 289 S C 0.754 175.361 174.600 0.011 0.000 0.985 289 S CA -0.247 57.958 58.200 0.009 0.000 0.921 289 S CB -0.099 63.105 63.200 0.008 0.000 0.772 289 S HN 0.192 nan 8.310 nan 0.000 0.529 290 I N 3.376 123.954 120.570 0.013 0.000 2.581 290 I HA 0.199 4.370 4.170 0.001 0.000 0.285 290 I C -2.337 173.791 176.117 0.018 0.000 1.129 290 I CA -2.027 59.284 61.300 0.017 0.000 1.397 290 I CB 0.276 38.289 38.000 0.022 0.000 1.399 290 I HN 0.041 nan 8.210 nan 0.000 0.537 291 P HA 0.061 nan 4.420 nan 0.000 0.261 291 P C -0.426 176.886 177.300 0.019 0.000 1.183 291 P CA 0.175 63.285 63.100 0.017 0.000 0.761 291 P CB 0.434 32.145 31.700 0.018 0.000 0.785 292 R N 0.000 120.510 120.500 0.017 0.000 2.786 292 R HA 0.000 4.340 4.340 0.001 0.000 0.208 292 R CA 0.000 56.111 56.100 0.018 0.000 0.921 292 R CB 0.000 30.311 30.300 0.018 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535