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 3fir_1_B DATA FIRST_RESID 21 DATA SEQUENCE DVNLYGPGGP HTALKDIANK YSEKTGVKVN VNFGPQATWF EKAKKDADIL DATA SEQUENCE FGASDQSALA IASDFGKDFN VSKIKPLYFR EAIILTQKGN PLKIKGLKDL DATA SEQUENCE ANKKVRIVVP EGAGESNTSG TGVWEDMIGR TQDIKTIQNF RNNIVAFVPN DATA SEQUENCE SGSARKLFAQ DQADAWITWI DWSKSNPDIG TAVAIEKDLV VYRTFNVIAK DATA SEQUENCE EGASKETQDF IAYLSSKEAK EIFKKYGWRE H 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.288 176.300 -0.020 0.000 2.045 21 D CA 0.000 53.985 54.000 -0.024 0.000 0.868 21 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 22 V N 2.776 122.658 119.914 -0.052 0.000 2.353 22 V HA 0.331 4.449 4.120 -0.003 0.000 0.264 22 V C -0.033 176.028 176.094 -0.055 0.000 1.049 22 V CA -0.473 61.797 62.300 -0.050 0.000 0.896 22 V CB 0.429 32.175 31.823 -0.128 0.000 1.025 22 V HN 0.386 nan 8.190 nan 0.000 0.475 23 N N 5.057 123.765 118.700 0.014 0.000 2.426 23 N HA 0.597 5.336 4.740 -0.003 0.000 0.275 23 N C -0.779 174.764 175.510 0.055 0.000 1.019 23 N CA -0.382 52.670 53.050 0.002 0.000 0.941 23 N CB 1.893 40.427 38.487 0.078 0.000 1.123 23 N HN 0.389 nan 8.380 nan 0.000 0.486 24 L N 2.748 123.944 121.223 -0.045 0.000 2.334 24 L HA 0.518 4.856 4.340 -0.003 0.000 0.276 24 L C -0.813 175.968 176.870 -0.150 0.000 1.014 24 L CA -0.581 54.312 54.840 0.088 0.000 0.815 24 L CB 0.906 43.091 42.059 0.210 0.000 1.268 24 L HN 0.441 nan 8.230 nan 0.000 0.428 25 Y N 0.704 120.953 120.300 -0.086 0.000 2.512 25 Y HA 0.846 5.395 4.550 -0.003 0.000 0.348 25 Y C 0.579 175.885 175.900 -0.990 0.000 0.990 25 Y CA -0.622 57.093 58.100 -0.642 0.000 1.033 25 Y CB 2.601 40.369 38.460 -1.154 0.000 1.259 25 Y HN 0.664 nan 8.280 nan 0.000 0.461 26 G N 1.399 109.485 108.800 -1.190 0.000 2.341 26 G HA2 0.377 4.335 3.960 -0.003 0.000 0.299 26 G HA3 0.377 4.335 3.960 -0.003 0.000 0.299 26 G C -3.432 171.299 174.900 -0.281 0.000 1.274 26 G CA -1.097 43.240 45.100 -1.271 0.000 0.853 26 G HN 0.261 nan 8.290 nan 0.000 0.493 27 P HA 0.399 nan 4.420 nan 0.000 0.276 27 P C 0.535 178.107 177.300 0.453 0.000 1.244 27 P CA 0.192 63.487 63.100 0.326 0.000 0.801 27 P CB 1.138 33.008 31.700 0.283 0.000 1.006 28 G N -0.553 108.481 108.800 0.390 0.000 2.527 28 G HA2 0.422 4.381 3.960 -0.003 0.000 0.248 28 G HA3 0.422 4.381 3.960 -0.003 0.000 0.248 28 G C 0.707 175.864 174.900 0.428 0.000 1.231 28 G CA 0.294 45.505 45.100 0.185 0.000 0.838 28 G HN 0.800 nan 8.290 nan 0.000 0.570 29 G N 1.582 110.761 108.800 0.631 0.000 2.163 29 G HA2 -0.147 3.812 3.960 -0.003 0.000 0.207 29 G HA3 -0.147 3.812 3.960 -0.003 0.000 0.207 29 G C -1.121 173.966 174.900 0.311 0.000 2.263 29 G CA 0.368 45.762 45.100 0.490 0.000 1.616 29 G HN 0.668 nan 8.290 nan 0.000 0.521 30 P HA 0.009 nan 4.420 nan 0.000 0.234 30 P C 1.437 178.582 177.300 -0.260 0.000 1.167 30 P CA 1.539 64.688 63.100 0.081 0.000 0.763 30 P CB -0.528 31.273 31.700 0.168 0.000 0.835 31 H N 0.413 119.360 119.070 -0.204 0.000 2.422 31 H HA -0.090 4.464 4.556 -0.003 0.000 0.298 31 H C 1.353 176.403 175.328 -0.463 0.000 1.098 31 H CA 2.163 57.987 56.048 -0.373 0.000 1.315 31 H CB -1.868 27.610 29.762 -0.473 0.000 1.382 31 H HN 0.158 nan 8.280 nan 0.000 0.523 32 T N -0.908 112.917 114.554 -1.215 0.000 2.746 32 T HA 0.024 4.372 4.350 -0.003 0.000 0.267 32 T C 2.407 176.567 174.700 -0.900 0.000 1.039 32 T CA 1.499 62.999 62.100 -1.001 0.000 1.142 32 T CB -0.776 67.505 68.868 -0.978 0.000 0.866 32 T HN 0.486 nan 8.240 nan 0.000 0.444 33 A N 1.413 123.550 122.820 -1.138 0.000 1.930 33 A HA 0.245 4.563 4.320 -0.003 0.000 0.217 33 A C 2.415 179.494 177.584 -0.841 0.000 1.175 33 A CA 1.103 52.493 52.037 -1.079 0.000 0.627 33 A CB -0.849 17.427 19.000 -1.206 0.000 0.815 33 A HN 0.538 nan 8.150 nan 0.000 0.443 34 L N -1.368 119.406 121.223 -0.748 0.000 2.376 34 L HA -0.066 4.272 4.340 -0.003 0.000 0.219 34 L C 2.425 179.134 176.870 -0.268 0.000 1.133 34 L CA 1.003 55.535 54.840 -0.513 0.000 0.816 34 L CB -0.175 41.567 42.059 -0.528 0.000 0.933 34 L HN 0.351 nan 8.230 nan 0.000 0.449 35 K N -0.348 119.889 120.400 -0.271 0.000 2.137 35 K HA -0.090 4.228 4.320 -0.003 0.000 0.202 35 K C 1.537 178.075 176.600 -0.104 0.000 1.052 35 K CA 0.800 57.007 56.287 -0.134 0.000 0.961 35 K CB 0.130 32.571 32.500 -0.099 0.000 0.741 35 K HN 0.113 nan 8.250 nan 0.000 0.452 36 D N 1.166 121.475 120.400 -0.151 0.000 2.103 36 D HA -0.203 4.435 4.640 -0.003 0.000 0.190 36 D C 1.722 177.998 176.300 -0.040 0.000 0.997 36 D CA 1.358 55.307 54.000 -0.084 0.000 0.833 36 D CB -0.232 40.521 40.800 -0.077 0.000 0.961 36 D HN 0.110 nan 8.370 nan 0.000 0.447 37 I N 0.757 121.278 120.570 -0.082 0.000 2.208 37 I HA -0.292 3.876 4.170 -0.003 0.000 0.245 37 I C 2.369 178.639 176.117 0.256 0.000 1.097 37 I CA 1.306 62.649 61.300 0.072 0.000 1.363 37 I CB -0.239 37.728 38.000 -0.056 0.000 1.051 37 I HN -0.034 nan 8.210 nan 0.000 0.413 38 A N 0.469 123.385 122.820 0.159 0.000 1.969 38 A HA -0.223 4.095 4.320 -0.003 0.000 0.218 38 A C 2.042 179.657 177.584 0.052 0.000 1.169 38 A CA 2.004 54.096 52.037 0.091 0.000 0.635 38 A CB -0.767 18.223 19.000 -0.017 0.000 0.810 38 A HN 0.475 nan 8.150 nan 0.000 0.445 39 N N 0.053 118.776 118.700 0.038 0.000 2.058 39 N HA -0.196 4.543 4.740 -0.003 0.000 0.191 39 N C 1.687 177.221 175.510 0.039 0.000 1.037 39 N CA 2.125 55.187 53.050 0.019 0.000 0.848 39 N CB -0.275 38.216 38.487 0.006 0.000 1.021 39 N HN 0.532 nan 8.380 nan 0.000 0.422 40 K N -1.036 119.417 120.400 0.089 0.000 1.978 40 K HA -0.213 4.105 4.320 -0.003 0.000 0.214 40 K C 2.036 178.687 176.600 0.086 0.000 1.049 40 K CA 1.481 57.835 56.287 0.111 0.000 0.939 40 K CB -0.567 32.052 32.500 0.199 0.000 0.721 40 K HN 0.242 nan 8.250 nan 0.000 0.441 41 Y N 1.361 121.649 120.300 -0.019 0.000 2.228 41 Y HA -0.292 4.257 4.550 -0.003 0.000 0.285 41 Y C 2.213 177.998 175.900 -0.191 0.000 1.178 41 Y CA 1.944 59.909 58.100 -0.226 0.000 1.202 41 Y CB -0.144 38.183 38.460 -0.222 0.000 0.974 41 Y HN 0.137 nan 8.280 nan 0.000 0.527 42 S N -0.244 115.420 115.700 -0.061 0.000 2.345 42 S HA -0.167 4.301 4.470 -0.003 0.000 0.219 42 S C 1.667 176.187 174.600 -0.134 0.000 1.031 42 S CA 1.370 59.501 58.200 -0.115 0.000 0.984 42 S CB -0.261 62.901 63.200 -0.064 0.000 0.874 42 S HN 0.701 nan 8.310 nan 0.000 0.451 43 E N 1.784 121.930 120.200 -0.089 0.000 2.418 43 E HA -0.007 4.341 4.350 -0.003 0.000 0.197 43 E C 1.676 178.215 176.600 -0.102 0.000 1.026 43 E CA 0.763 57.115 56.400 -0.080 0.000 0.862 43 E CB -0.099 29.574 29.700 -0.045 0.000 0.799 43 E HN 0.349 nan 8.360 nan 0.000 0.518 44 K N 0.851 121.163 120.400 -0.147 0.000 2.211 44 K HA -0.004 4.314 4.320 -0.003 0.000 0.201 44 K C 1.132 177.592 176.600 -0.233 0.000 1.052 44 K CA 1.667 57.855 56.287 -0.165 0.000 0.973 44 K CB 0.256 32.659 32.500 -0.162 0.000 0.766 44 K HN 0.329 nan 8.250 nan 0.000 0.466 45 T N -4.723 109.619 114.554 -0.352 0.000 3.016 45 T HA 0.260 4.608 4.350 -0.003 0.000 0.271 45 T C 1.171 175.704 174.700 -0.278 0.000 0.968 45 T CA 0.502 62.376 62.100 -0.377 0.000 0.891 45 T CB 0.829 69.294 68.868 -0.672 0.000 1.149 45 T HN 0.277 nan 8.240 nan 0.000 0.524 46 G N 1.432 110.094 108.800 -0.231 0.000 2.212 46 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.266 46 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.266 46 G C 0.124 174.939 174.900 -0.142 0.000 0.978 46 G CA 0.061 45.070 45.100 -0.153 0.000 0.632 46 G HN 0.763 nan 8.290 nan 0.000 0.537 47 V N 1.747 121.545 119.914 -0.194 0.000 2.439 47 V HA 0.292 4.411 4.120 -0.003 0.000 0.271 47 V C 1.011 177.053 176.094 -0.087 0.000 1.040 47 V CA 0.327 62.559 62.300 -0.114 0.000 1.002 47 V CB 1.344 33.133 31.823 -0.058 0.000 1.000 47 V HN 0.461 nan 8.190 nan 0.000 0.477 48 K N 5.175 125.531 120.400 -0.074 0.000 2.363 48 K HA 0.306 4.624 4.320 -0.003 0.000 0.289 48 K C -0.907 175.625 176.600 -0.114 0.000 1.063 48 K CA -0.252 55.987 56.287 -0.080 0.000 0.967 48 K CB 0.547 33.011 32.500 -0.060 0.000 0.987 48 K HN 0.504 nan 8.250 nan 0.000 0.473 49 V N 5.597 125.415 119.914 -0.160 0.000 2.334 49 V HA 0.186 4.304 4.120 -0.003 0.000 0.281 49 V C -0.638 175.350 176.094 -0.178 0.000 1.016 49 V CA -1.087 61.048 62.300 -0.275 0.000 0.832 49 V CB 1.056 32.543 31.823 -0.560 0.000 0.999 49 V HN 0.772 nan 8.190 nan 0.000 0.439 50 N N 3.869 122.483 118.700 -0.143 0.000 2.422 50 N HA 0.363 5.101 4.740 -0.003 0.000 0.266 50 N C -0.535 174.903 175.510 -0.119 0.000 1.007 50 N CA -0.294 52.687 53.050 -0.116 0.000 0.941 50 N CB 2.217 40.631 38.487 -0.121 0.000 1.115 50 N HN 0.371 nan 8.380 nan 0.000 0.492 51 V N 3.496 123.371 119.914 -0.065 0.000 2.288 51 V HA 0.200 4.318 4.120 -0.003 0.000 0.266 51 V C 0.132 176.241 176.094 0.026 0.000 1.048 51 V CA -0.806 61.495 62.300 0.001 0.000 0.842 51 V CB -0.080 31.771 31.823 0.046 0.000 1.064 51 V HN 0.496 nan 8.190 nan 0.000 0.472 52 N N 5.415 124.007 118.700 -0.180 0.000 2.498 52 N HA 0.677 5.415 4.740 -0.003 0.000 0.287 52 N C -0.586 174.875 175.510 -0.082 0.000 1.097 52 N CA -0.056 52.793 53.050 -0.335 0.000 0.973 52 N CB 2.277 40.231 38.487 -0.889 0.000 1.153 52 N HN 0.636 nan 8.380 nan 0.000 0.472 53 F N -1.786 118.155 119.950 -0.015 0.000 2.745 53 F HA 0.822 5.347 4.527 -0.003 0.000 0.316 53 F C 0.265 176.266 175.800 0.336 0.000 1.155 53 F CA -0.664 57.417 58.000 0.136 0.000 0.937 53 F CB 1.081 40.174 39.000 0.154 0.000 1.361 53 F HN 0.673 nan 8.300 nan 0.000 0.472 54 G N 0.006 109.249 108.800 0.738 0.000 2.373 54 G HA2 0.206 4.165 3.960 -0.003 0.000 0.634 54 G HA3 0.206 4.165 3.960 -0.003 0.000 0.634 54 G C -3.467 171.696 174.900 0.439 0.000 1.267 54 G CA -0.973 44.445 45.100 0.530 0.000 1.008 54 G HN 0.600 nan 8.290 nan 0.000 0.497 55 P HA 0.147 nan 4.420 nan 0.000 0.264 55 P C 0.912 178.023 177.300 -0.316 0.000 1.183 55 P CA 0.251 63.357 63.100 0.011 0.000 0.763 55 P CB 0.791 32.488 31.700 -0.006 0.000 0.807 56 Q N 3.536 123.058 119.800 -0.465 0.000 2.152 56 Q HA -0.285 4.053 4.340 -0.003 0.000 0.206 56 Q C 1.710 177.113 176.000 -0.994 0.000 0.985 56 Q CA 2.189 57.340 55.803 -1.087 0.000 0.863 56 Q CB -0.474 27.835 28.738 -0.715 0.000 0.904 56 Q HN 0.538 nan 8.270 nan 0.000 0.422 57 A N 0.240 122.753 122.820 -0.513 0.000 1.972 57 A HA -0.168 4.150 4.320 -0.003 0.000 0.219 57 A C 2.156 179.624 177.584 -0.193 0.000 1.169 57 A CA 1.877 53.736 52.037 -0.295 0.000 0.635 57 A CB -0.894 17.999 19.000 -0.178 0.000 0.810 57 A HN 0.674 nan 8.150 nan 0.000 0.446 58 T N -4.029 110.395 114.554 -0.216 0.000 3.088 58 T HA -0.038 4.311 4.350 -0.003 0.000 0.259 58 T C 1.165 175.936 174.700 0.117 0.000 1.122 58 T CA 0.873 62.954 62.100 -0.031 0.000 1.095 58 T CB -0.438 68.450 68.868 0.034 0.000 0.930 58 T HN 0.920 nan 8.240 nan 0.000 0.508 59 W N -1.486 119.922 121.300 0.180 0.000 2.284 59 W HA 0.428 5.086 4.660 -0.003 0.000 0.334 59 W C 0.583 177.250 176.519 0.247 0.000 0.917 59 W CA -1.014 56.478 57.345 0.244 0.000 1.621 59 W CB -0.567 29.116 29.460 0.370 0.000 1.129 59 W HN 0.007 nan 8.180 nan 0.000 0.528 60 F N 3.535 123.490 119.950 0.008 0.000 2.051 60 F HA -0.120 4.405 4.527 -0.003 0.000 0.296 60 F C 2.344 178.239 175.800 0.158 0.000 1.122 60 F CA 2.087 60.111 58.000 0.040 0.000 1.201 60 F CB -0.396 38.465 39.000 -0.232 0.000 0.978 60 F HN -0.265 nan 8.300 nan 0.000 0.472 61 E N 0.496 120.712 120.200 0.027 0.000 2.058 61 E HA -0.273 4.075 4.350 -0.003 0.000 0.194 61 E C 2.251 178.849 176.600 -0.002 0.000 0.997 61 E CA 1.382 57.741 56.400 -0.069 0.000 0.801 61 E CB -0.609 29.093 29.700 0.004 0.000 0.746 61 E HN 0.439 nan 8.360 nan 0.000 0.450 62 K N 0.475 120.940 120.400 0.108 0.000 2.009 62 K HA -0.125 4.194 4.320 -0.003 0.000 0.210 62 K C 2.111 178.718 176.600 0.012 0.000 1.049 62 K CA 1.471 57.839 56.287 0.136 0.000 0.929 62 K CB -0.131 32.550 32.500 0.301 0.000 0.714 62 K HN 0.098 nan 8.250 nan 0.000 0.440 63 A N 0.918 123.627 122.820 -0.185 0.000 2.015 63 A HA -0.139 4.179 4.320 -0.003 0.000 0.219 63 A C 1.877 179.340 177.584 -0.202 0.000 1.163 63 A CA 1.312 52.958 52.037 -0.651 0.000 0.646 63 A CB -0.322 18.035 19.000 -1.071 0.000 0.806 63 A HN 0.293 nan 8.150 nan 0.000 0.448 64 K N -0.354 120.062 120.400 0.027 0.000 2.286 64 K HA -0.170 4.148 4.320 -0.003 0.000 0.203 64 K C 1.627 178.223 176.600 -0.007 0.000 1.045 64 K CA 1.676 57.997 56.287 0.057 0.000 0.935 64 K CB -0.061 32.329 32.500 -0.182 0.000 0.737 64 K HN 0.496 nan 8.250 nan 0.000 0.460 65 K N -0.603 119.779 120.400 -0.031 0.000 2.313 65 K HA -0.023 4.295 4.320 -0.003 0.000 0.197 65 K C 0.748 177.345 176.600 -0.006 0.000 1.061 65 K CA 1.135 57.415 56.287 -0.012 0.000 0.980 65 K CB 0.590 33.094 32.500 0.006 0.000 0.888 65 K HN 0.207 nan 8.250 nan 0.000 0.502 66 D N -0.490 119.909 120.400 -0.002 0.000 2.602 66 D HA 0.069 4.707 4.640 -0.003 0.000 0.265 66 D C -0.424 175.935 176.300 0.098 0.000 1.454 66 D CA -0.312 53.717 54.000 0.048 0.000 0.795 66 D CB 0.100 40.957 40.800 0.096 0.000 1.140 66 D HN -0.036 nan 8.370 nan 0.000 0.486 67 A N 0.884 123.707 122.820 0.005 0.000 2.524 67 A HA 0.191 4.509 4.320 -0.003 0.000 0.250 67 A C 0.714 178.389 177.584 0.151 0.000 1.078 67 A CA 0.161 52.266 52.037 0.113 0.000 0.761 67 A CB 0.463 19.386 19.000 -0.130 0.000 1.012 67 A HN 0.082 nan 8.150 nan 0.000 0.500 68 D N 1.586 122.107 120.400 0.201 0.000 2.259 68 D HA 0.171 4.809 4.640 -0.003 0.000 0.216 68 D C 0.265 176.705 176.300 0.233 0.000 0.961 68 D CA 1.229 55.314 54.000 0.143 0.000 0.878 68 D CB 0.228 41.097 40.800 0.114 0.000 1.009 68 D HN 0.580 nan 8.370 nan 0.000 0.490 69 I N 1.070 121.803 120.570 0.272 0.000 2.647 69 I HA 0.257 4.425 4.170 -0.003 0.000 0.295 69 I C -0.839 175.386 176.117 0.181 0.000 1.078 69 I CA -0.695 60.765 61.300 0.266 0.000 1.048 69 I CB 2.869 41.012 38.000 0.238 0.000 1.239 69 I HN -0.317 nan 8.210 nan 0.000 0.421 70 L N 5.784 127.013 121.223 0.010 0.000 2.307 70 L HA 0.555 4.893 4.340 -0.003 0.000 0.284 70 L C -0.707 176.141 176.870 -0.037 0.000 1.023 70 L CA -0.665 54.086 54.840 -0.148 0.000 0.810 70 L CB 1.098 42.896 42.059 -0.435 0.000 1.231 70 L HN 0.456 nan 8.230 nan 0.000 0.423 71 F N 0.561 120.463 119.950 -0.080 0.000 2.523 71 F HA 0.993 5.518 4.527 -0.003 0.000 0.329 71 F C 0.175 175.931 175.800 -0.073 0.000 1.061 71 F CA -0.791 57.123 58.000 -0.142 0.000 0.967 71 F CB 1.685 40.689 39.000 0.006 0.000 1.218 71 F HN 0.392 nan 8.300 nan 0.000 0.480 72 G N -0.539 108.227 108.800 -0.057 0.000 2.672 72 G HA2 0.575 4.533 3.960 -0.003 0.000 0.292 72 G HA3 0.575 4.533 3.960 -0.003 0.000 0.292 72 G C -1.000 173.986 174.900 0.145 0.000 1.375 72 G CA -0.661 44.432 45.100 -0.012 0.000 0.890 72 G HN 1.117 nan 8.290 nan 0.000 0.476 73 A N -0.483 122.454 122.820 0.195 0.000 2.431 73 A HA 0.667 4.986 4.320 -0.003 0.000 0.239 73 A C 0.957 178.613 177.584 0.120 0.000 1.230 73 A CA 1.063 53.257 52.037 0.261 0.000 0.928 73 A CB -0.154 19.029 19.000 0.305 0.000 1.006 73 A HN 1.870 nan 8.150 nan 0.000 0.520 74 S N -2.111 113.653 115.700 0.106 0.000 2.615 74 S HA 0.396 4.864 4.470 -0.003 0.000 0.269 74 S C -0.034 174.604 174.600 0.065 0.000 1.161 74 S CA 0.150 58.403 58.200 0.088 0.000 0.817 74 S CB 0.812 64.096 63.200 0.139 0.000 1.131 74 S HN 0.006 nan 8.310 nan 0.000 0.467 75 D N 0.479 120.915 120.400 0.060 0.000 2.103 75 D HA -0.079 4.560 4.640 -0.003 0.000 0.199 75 D C 2.016 178.338 176.300 0.036 0.000 0.978 75 D CA 2.042 56.063 54.000 0.035 0.000 0.829 75 D CB -0.053 40.767 40.800 0.033 0.000 0.981 75 D HN 0.665 nan 8.370 nan 0.000 0.464 76 Q N 0.382 120.212 119.800 0.051 0.000 2.096 76 Q HA -0.177 4.161 4.340 -0.003 0.000 0.204 76 Q C 1.986 178.010 176.000 0.041 0.000 0.982 76 Q CA 2.347 58.176 55.803 0.043 0.000 0.850 76 Q CB -0.968 27.800 28.738 0.049 0.000 0.901 76 Q HN 0.276 nan 8.270 nan 0.000 0.422 77 S N 0.138 115.874 115.700 0.059 0.000 2.387 77 S HA 0.128 4.597 4.470 -0.003 0.000 0.226 77 S C 2.172 176.793 174.600 0.034 0.000 1.026 77 S CA 0.485 58.717 58.200 0.054 0.000 0.972 77 S CB -0.642 62.613 63.200 0.092 0.000 0.814 77 S HN 0.554 nan 8.310 nan 0.000 0.477 78 A N 2.028 124.864 122.820 0.027 0.000 1.902 78 A HA 0.075 4.393 4.320 -0.003 0.000 0.217 78 A C 2.234 179.818 177.584 0.000 0.000 1.181 78 A CA 1.556 53.593 52.037 -0.001 0.000 0.623 78 A CB -0.955 18.027 19.000 -0.028 0.000 0.818 78 A HN 0.512 nan 8.150 nan 0.000 0.443 79 L N -0.321 120.906 121.223 0.008 0.000 2.046 79 L HA -0.098 4.240 4.340 -0.003 0.000 0.208 79 L C 2.687 179.564 176.870 0.012 0.000 1.077 79 L CA 2.213 57.060 54.840 0.012 0.000 0.747 79 L CB -0.567 41.501 42.059 0.014 0.000 0.896 79 L HN 0.344 nan 8.230 nan 0.000 0.432 80 A N -0.487 122.334 122.820 0.001 0.000 1.898 80 A HA -0.130 4.188 4.320 -0.003 0.000 0.216 80 A C 2.234 179.794 177.584 -0.041 0.000 1.181 80 A CA 1.949 53.973 52.037 -0.021 0.000 0.620 80 A CB -0.791 18.190 19.000 -0.031 0.000 0.819 80 A HN 0.504 nan 8.150 nan 0.000 0.442 81 I N -0.317 120.241 120.570 -0.020 0.000 2.233 81 I HA -0.208 3.961 4.170 -0.003 0.000 0.243 81 I C 2.907 179.091 176.117 0.112 0.000 1.093 81 I CA 0.979 62.276 61.300 -0.004 0.000 1.380 81 I CB -0.323 37.731 38.000 0.090 0.000 1.067 81 I HN 0.324 nan 8.210 nan 0.000 0.413 82 A N 0.007 122.888 122.820 0.102 0.000 2.019 82 A HA -0.160 4.158 4.320 -0.003 0.000 0.219 82 A C 2.353 180.061 177.584 0.208 0.000 1.164 82 A CA 1.876 53.989 52.037 0.127 0.000 0.644 82 A CB -0.560 18.434 19.000 -0.009 0.000 0.805 82 A HN 0.397 nan 8.150 nan 0.000 0.449 83 S N 0.022 115.787 115.700 0.108 0.000 2.561 83 S HA -0.037 4.431 4.470 -0.003 0.000 0.225 83 S C 0.798 175.436 174.600 0.064 0.000 0.977 83 S CA 0.741 58.995 58.200 0.089 0.000 0.926 83 S CB -0.155 63.067 63.200 0.037 0.000 0.769 83 S HN 0.549 nan 8.310 nan 0.000 0.533 84 D N 0.300 120.704 120.400 0.008 0.000 2.349 84 D HA 0.144 4.782 4.640 -0.003 0.000 0.215 84 D C 0.325 176.589 176.300 -0.060 0.000 1.016 84 D CA 0.435 54.366 54.000 -0.116 0.000 0.870 84 D CB 0.004 40.534 40.800 -0.450 0.000 0.917 84 D HN 0.383 nan 8.370 nan 0.000 0.524 85 F N -0.125 119.991 119.950 0.276 0.000 2.653 85 F HA 0.306 4.831 4.527 -0.003 0.000 0.304 85 F C 1.881 177.797 175.800 0.193 0.000 1.092 85 F CA -0.070 58.093 58.000 0.271 0.000 1.279 85 F CB 0.209 39.440 39.000 0.384 0.000 1.044 85 F HN -0.080 nan 8.300 nan 0.000 0.564 86 G N 2.042 111.005 108.800 0.272 0.000 2.634 86 G HA2 -0.506 3.452 3.960 -0.003 0.000 0.309 86 G HA3 -0.506 3.452 3.960 -0.003 0.000 0.309 86 G C 1.277 176.288 174.900 0.185 0.000 1.265 86 G CA 0.867 46.075 45.100 0.180 0.000 0.998 86 G HN 0.466 nan 8.290 nan 0.000 0.551 87 K N 0.504 120.977 120.400 0.121 0.000 2.360 87 K HA 0.008 4.326 4.320 -0.003 0.000 0.201 87 K C 1.641 178.270 176.600 0.048 0.000 1.046 87 K CA 2.392 58.725 56.287 0.076 0.000 0.940 87 K CB -0.256 32.268 32.500 0.041 0.000 0.748 87 K HN 0.399 nan 8.250 nan 0.000 0.465 88 D N -0.056 120.388 120.400 0.073 0.000 2.149 88 D HA -0.074 4.564 4.640 -0.003 0.000 0.198 88 D C -0.243 175.841 176.300 -0.361 0.000 0.990 88 D CA 1.140 55.071 54.000 -0.115 0.000 0.839 88 D CB -0.016 40.774 40.800 -0.016 0.000 0.948 88 D HN 0.236 nan 8.370 nan 0.000 0.460 89 F N -0.364 119.624 119.950 0.063 0.000 2.565 89 F HA 0.285 4.810 4.527 -0.003 0.000 0.313 89 F C 0.287 176.121 175.800 0.058 0.000 1.091 89 F CA -1.175 56.855 58.000 0.049 0.000 0.915 89 F CB 1.361 40.400 39.000 0.064 0.000 1.208 89 F HN -0.348 nan 8.300 nan 0.000 0.453 90 N N 2.066 120.892 118.700 0.211 0.000 2.501 90 N HA 0.165 4.903 4.740 -0.003 0.000 0.245 90 N C 0.911 176.502 175.510 0.135 0.000 0.974 90 N CA -0.152 52.981 53.050 0.138 0.000 0.941 90 N CB 1.716 40.250 38.487 0.078 0.000 1.122 90 N HN 0.628 nan 8.380 nan 0.000 0.507 91 V N 1.837 121.825 119.914 0.122 0.000 2.660 91 V HA -0.158 3.960 4.120 -0.003 0.000 0.257 91 V C 1.869 177.997 176.094 0.057 0.000 1.088 91 V CA 1.505 63.857 62.300 0.087 0.000 1.106 91 V CB -0.731 31.134 31.823 0.070 0.000 0.686 91 V HN 0.482 nan 8.190 nan 0.000 0.481 92 S N 0.243 115.975 115.700 0.053 0.000 2.442 92 S HA -0.093 4.375 4.470 -0.003 0.000 0.236 92 S C 1.681 176.300 174.600 0.031 0.000 1.007 92 S CA 1.693 59.914 58.200 0.035 0.000 0.965 92 S CB -0.339 62.879 63.200 0.031 0.000 0.773 92 S HN 0.771 nan 8.310 nan 0.000 0.504 93 K N 0.600 121.028 120.400 0.046 0.000 2.417 93 K HA 0.254 4.573 4.320 -0.003 0.000 0.196 93 K C -0.129 176.487 176.600 0.027 0.000 1.023 93 K CA -0.071 56.239 56.287 0.039 0.000 1.122 93 K CB 0.141 32.676 32.500 0.057 0.000 0.850 93 K HN 0.340 nan 8.250 nan 0.000 0.521 94 I N 2.782 123.363 120.570 0.017 0.000 2.668 94 I HA -0.088 4.080 4.170 -0.003 0.000 0.285 94 I C 0.102 176.196 176.117 -0.037 0.000 1.168 94 I CA 0.502 61.793 61.300 -0.015 0.000 1.424 94 I CB 0.333 38.321 38.000 -0.020 0.000 1.377 94 I HN -0.105 nan 8.210 nan 0.000 0.560 95 K N 8.451 128.809 120.400 -0.070 0.000 2.449 95 K HA 0.402 4.721 4.320 -0.003 0.000 0.257 95 K C -2.494 174.027 176.600 -0.131 0.000 0.989 95 K CA -2.198 54.038 56.287 -0.085 0.000 0.916 95 K CB 1.246 33.698 32.500 -0.080 0.000 1.136 95 K HN 0.203 nan 8.250 nan 0.000 0.439 96 P HA 0.184 nan 4.420 nan 0.000 0.276 96 P C 0.115 177.336 177.300 -0.131 0.000 1.243 96 P CA -0.158 62.886 63.100 -0.093 0.000 0.768 96 P CB 0.975 32.656 31.700 -0.032 0.000 0.856 97 L N 2.587 123.711 121.223 -0.166 0.000 2.600 97 L HA 0.241 4.579 4.340 -0.003 0.000 0.213 97 L C 0.267 176.702 176.870 -0.725 0.000 1.045 97 L CA 0.533 55.131 54.840 -0.404 0.000 0.863 97 L CB 0.122 41.973 42.059 -0.347 0.000 1.189 97 L HN 0.291 nan 8.230 nan 0.000 0.484 98 Y N -1.081 119.200 120.300 -0.031 0.000 2.644 98 Y HA 0.525 5.073 4.550 -0.003 0.000 0.338 98 Y C -0.580 175.497 175.900 0.296 0.000 1.119 98 Y CA -1.435 56.668 58.100 0.005 0.000 1.060 98 Y CB 1.740 40.097 38.460 -0.171 0.000 1.294 98 Y HN -0.077 nan 8.280 nan 0.000 0.472 99 F N -0.279 119.930 119.950 0.432 0.000 2.629 99 F HA 0.939 5.464 4.527 -0.002 0.000 0.316 99 F C -1.101 174.856 175.800 0.262 0.000 1.081 99 F CA -1.124 57.085 58.000 0.348 0.000 0.954 99 F CB 1.946 41.064 39.000 0.196 0.000 1.337 99 F HN 0.457 nan 8.300 nan 0.000 0.474 100 R N 1.175 121.873 120.500 0.330 0.000 2.680 100 R HA 0.305 4.643 4.340 -0.003 0.000 0.269 100 R C -1.586 174.910 176.300 0.327 0.000 1.026 100 R CA -0.564 55.595 56.100 0.099 0.000 0.889 100 R CB 1.630 31.606 30.300 -0.539 0.000 1.241 100 R HN 0.918 nan 8.270 nan 0.000 0.463 101 E N 2.220 122.616 120.200 0.327 0.000 2.343 101 E HA 0.475 4.823 4.350 -0.003 0.000 0.269 101 E C -0.519 176.255 176.600 0.289 0.000 1.047 101 E CA -0.495 56.000 56.400 0.157 0.000 0.874 101 E CB 1.328 31.021 29.700 -0.011 0.000 1.033 101 E HN 0.660 nan 8.360 nan 0.000 0.409 102 A N 3.570 126.508 122.820 0.196 0.000 2.483 102 A HA 0.427 4.745 4.320 -0.003 0.000 0.238 102 A C 0.571 178.133 177.584 -0.036 0.000 1.070 102 A CA -0.199 51.815 52.037 -0.039 0.000 0.770 102 A CB -0.171 18.674 19.000 -0.258 0.000 1.008 102 A HN 0.696 nan 8.150 nan 0.000 0.497 103 I N -1.422 119.118 120.570 -0.050 0.000 3.145 103 I HA 0.725 4.893 4.170 -0.003 0.000 0.313 103 I C -0.895 175.218 176.117 -0.005 0.000 1.122 103 I CA -1.248 60.052 61.300 -0.001 0.000 0.987 103 I CB 2.042 40.074 38.000 0.054 0.000 1.236 103 I HN 0.459 nan 8.210 nan 0.000 0.453 104 I N 3.465 124.054 120.570 0.032 0.000 2.331 104 I HA 0.352 4.520 4.170 -0.003 0.000 0.292 104 I C -0.817 175.352 176.117 0.087 0.000 0.998 104 I CA -0.583 60.751 61.300 0.057 0.000 1.267 104 I CB 1.713 39.748 38.000 0.058 0.000 1.386 104 I HN 0.392 nan 8.210 nan 0.000 0.476 105 L N 7.572 128.874 121.223 0.133 0.000 2.287 105 L HA 0.494 4.832 4.340 -0.003 0.000 0.287 105 L C 0.421 177.451 176.870 0.267 0.000 1.022 105 L CA 0.140 55.079 54.840 0.165 0.000 0.814 105 L CB 1.410 43.536 42.059 0.112 0.000 1.217 105 L HN 0.761 nan 8.230 nan 0.000 0.420 106 T N 1.040 115.712 114.554 0.196 0.000 2.893 106 T HA 0.477 4.825 4.350 -0.003 0.000 0.279 106 T C 0.100 174.935 174.700 0.224 0.000 0.991 106 T CA -0.853 61.374 62.100 0.212 0.000 0.950 106 T CB 0.802 69.736 68.868 0.110 0.000 1.223 106 T HN 0.496 nan 8.240 nan 0.000 0.585 107 Q N 0.690 120.614 119.800 0.207 0.000 2.421 107 Q HA 0.219 4.557 4.340 -0.003 0.000 0.255 107 Q C -0.087 175.967 176.000 0.091 0.000 1.013 107 Q CA -0.224 55.672 55.803 0.155 0.000 0.895 107 Q CB 0.633 29.449 28.738 0.129 0.000 1.271 107 Q HN 0.659 nan 8.270 nan 0.000 0.460 108 K N 0.172 120.612 120.400 0.066 0.000 2.491 108 K HA 0.064 4.382 4.320 -0.003 0.000 0.279 108 K C 0.828 177.452 176.600 0.040 0.000 1.026 108 K CA 1.454 57.769 56.287 0.047 0.000 1.070 108 K CB -0.356 32.163 32.500 0.033 0.000 0.887 108 K HN 0.774 nan 8.250 nan 0.000 0.481 109 G N 3.504 112.325 108.800 0.036 0.000 2.199 109 G HA2 -0.362 3.597 3.960 -0.003 0.000 0.254 109 G HA3 -0.362 3.597 3.960 -0.003 0.000 0.254 109 G C 0.143 175.061 174.900 0.030 0.000 0.982 109 G CA 0.285 45.402 45.100 0.029 0.000 0.632 109 G HN 1.020 nan 8.290 nan 0.000 0.529 110 N N -0.315 118.409 118.700 0.039 0.000 2.667 110 N HA -0.145 4.593 4.740 -0.003 0.000 0.263 110 N C -0.265 175.259 175.510 0.024 0.000 1.038 110 N CA 1.332 54.404 53.050 0.037 0.000 0.749 110 N CB -0.322 38.187 38.487 0.035 0.000 0.892 110 N HN 0.421 nan 8.380 nan 0.000 0.546 111 P HA -0.135 nan 4.420 nan 0.000 0.218 111 P C 1.437 178.741 177.300 0.005 0.000 1.149 111 P CA 0.987 64.095 63.100 0.013 0.000 0.817 111 P CB 0.114 31.822 31.700 0.013 0.000 0.785 112 L N -0.933 120.291 121.223 0.002 0.000 2.599 112 L HA 0.111 4.449 4.340 -0.003 0.000 0.230 112 L C 0.646 177.514 176.870 -0.003 0.000 1.141 112 L CA 0.180 55.016 54.840 -0.007 0.000 0.877 112 L CB -0.925 41.122 42.059 -0.021 0.000 1.009 112 L HN -0.045 nan 8.230 nan 0.000 0.447 113 K N 0.587 120.990 120.400 0.005 0.000 3.096 113 K HA -0.183 4.136 4.320 -0.003 0.000 0.266 113 K C -0.136 176.469 176.600 0.008 0.000 1.043 113 K CA 0.374 56.666 56.287 0.008 0.000 0.758 113 K CB -1.883 30.621 32.500 0.006 0.000 1.260 113 K HN 0.285 nan 8.250 nan 0.000 0.481 114 I N 1.046 121.621 120.570 0.009 0.000 2.598 114 I HA -0.096 4.072 4.170 -0.003 0.000 0.284 114 I C 1.384 177.513 176.117 0.020 0.000 1.140 114 I CA 0.567 61.873 61.300 0.010 0.000 1.420 114 I CB 0.589 38.594 38.000 0.007 0.000 1.387 114 I HN 0.153 nan 8.210 nan 0.000 0.553 115 K N 3.639 124.052 120.400 0.022 0.000 2.355 115 K HA 0.388 4.706 4.320 -0.003 0.000 0.198 115 K C 0.429 177.048 176.600 0.031 0.000 1.039 115 K CA -0.105 56.197 56.287 0.025 0.000 1.075 115 K CB 0.934 33.448 32.500 0.022 0.000 0.870 115 K HN 0.888 nan 8.250 nan 0.000 0.540 116 G N -0.677 108.146 108.800 0.038 0.000 2.324 116 G HA2 -0.008 3.950 3.960 -0.003 0.000 0.293 116 G HA3 -0.008 3.950 3.960 -0.003 0.000 0.293 116 G C -0.077 174.866 174.900 0.072 0.000 1.297 116 G CA -0.943 44.185 45.100 0.046 0.000 0.853 116 G HN -0.049 nan 8.290 nan 0.000 0.535 117 L N 0.097 121.370 121.223 0.083 0.000 2.013 117 L HA -0.143 4.195 4.340 -0.003 0.000 0.212 117 L C 3.077 180.051 176.870 0.173 0.000 1.073 117 L CA 2.006 56.937 54.840 0.151 0.000 0.753 117 L CB -0.428 41.654 42.059 0.038 0.000 0.890 117 L HN 0.620 nan 8.230 nan 0.000 0.432 118 K N -0.348 120.109 120.400 0.095 0.000 2.113 118 K HA -0.228 4.090 4.320 -0.003 0.000 0.208 118 K C 1.718 178.368 176.600 0.083 0.000 1.047 118 K CA 1.656 57.996 56.287 0.088 0.000 0.928 118 K CB -0.266 32.264 32.500 0.050 0.000 0.716 118 K HN 0.251 nan 8.250 nan 0.000 0.446 119 D N 1.001 121.439 120.400 0.063 0.000 2.144 119 D HA -0.098 4.540 4.640 -0.003 0.000 0.199 119 D C 1.810 178.121 176.300 0.018 0.000 0.984 119 D CA 0.835 54.855 54.000 0.034 0.000 0.834 119 D CB -0.033 40.782 40.800 0.025 0.000 0.955 119 D HN 0.104 nan 8.370 nan 0.000 0.465 120 L N -0.046 121.203 121.223 0.043 0.000 2.141 120 L HA -0.073 4.265 4.340 -0.003 0.000 0.209 120 L C 2.396 179.210 176.870 -0.093 0.000 1.094 120 L CA 0.892 55.700 54.840 -0.053 0.000 0.763 120 L CB -0.307 41.720 42.059 -0.053 0.000 0.908 120 L HN -0.006 nan 8.230 nan 0.000 0.437 121 A N 0.115 122.987 122.820 0.087 0.000 1.930 121 A HA -0.156 4.163 4.320 -0.003 0.000 0.217 121 A C 1.991 179.585 177.584 0.016 0.000 1.175 121 A CA 1.534 53.627 52.037 0.094 0.000 0.627 121 A CB -0.331 18.796 19.000 0.210 0.000 0.815 121 A HN 0.408 nan 8.150 nan 0.000 0.443 122 N N -0.143 118.565 118.700 0.014 0.000 2.368 122 N HA 0.036 4.774 4.740 -0.003 0.000 0.176 122 N C 0.397 175.894 175.510 -0.023 0.000 1.021 122 N CA 0.622 53.673 53.050 0.001 0.000 0.888 122 N CB 0.033 38.526 38.487 0.011 0.000 0.995 122 N HN 0.500 nan 8.380 nan 0.000 0.437 123 K N 0.880 121.256 120.400 -0.040 0.000 2.109 123 K HA 0.271 4.589 4.320 -0.003 0.000 0.243 123 K C 0.112 176.665 176.600 -0.078 0.000 1.006 123 K CA -0.406 55.850 56.287 -0.052 0.000 0.917 123 K CB 1.057 33.527 32.500 -0.051 0.000 1.081 123 K HN -0.165 nan 8.250 nan 0.000 0.468 124 K N 1.952 122.308 120.400 -0.074 0.000 2.480 124 K HA 0.072 4.391 4.320 -0.003 0.000 0.241 124 K C -0.129 176.403 176.600 -0.114 0.000 1.261 124 K CA -0.267 55.966 56.287 -0.089 0.000 1.193 124 K CB -0.457 32.002 32.500 -0.068 0.000 1.598 124 K HN 0.323 nan 8.250 nan 0.000 0.278 125 V N -1.784 118.038 119.914 -0.153 0.000 2.966 125 V HA 0.495 4.614 4.120 -0.003 0.000 0.317 125 V C -0.136 175.811 176.094 -0.245 0.000 1.070 125 V CA -1.278 60.911 62.300 -0.185 0.000 1.008 125 V CB 1.625 33.331 31.823 -0.195 0.000 1.070 125 V HN 0.349 nan 8.190 nan 0.000 0.457 126 R N 2.157 122.493 120.500 -0.273 0.000 2.288 126 R HA 0.675 5.013 4.340 -0.003 0.000 0.326 126 R C -1.090 174.933 176.300 -0.462 0.000 0.959 126 R CA -0.387 55.513 56.100 -0.333 0.000 0.834 126 R CB 1.392 31.527 30.300 -0.275 0.000 1.157 126 R HN 0.713 nan 8.270 nan 0.000 0.470 127 I N 2.666 122.919 120.570 -0.529 0.000 2.460 127 I HA 0.358 4.526 4.170 -0.003 0.000 0.298 127 I C -0.153 175.571 176.117 -0.655 0.000 0.989 127 I CA -1.176 59.749 61.300 -0.625 0.000 1.173 127 I CB 2.001 39.564 38.000 -0.728 0.000 1.338 127 I HN 0.153 nan 8.210 nan 0.000 0.456 128 V N 6.258 125.751 119.914 -0.702 0.000 2.417 128 V HA 0.477 4.595 4.120 -0.003 0.000 0.291 128 V C -0.074 175.776 176.094 -0.407 0.000 1.024 128 V CA -0.676 61.281 62.300 -0.572 0.000 0.861 128 V CB 1.817 33.289 31.823 -0.585 0.000 0.985 128 V HN 0.550 nan 8.190 nan 0.000 0.436 129 V N 3.017 122.683 119.914 -0.414 0.000 2.815 129 V HA 0.728 4.846 4.120 -0.003 0.000 0.314 129 V C -2.515 173.535 176.094 -0.074 0.000 1.064 129 V CA -2.509 59.652 62.300 -0.232 0.000 0.952 129 V CB 2.198 33.817 31.823 -0.339 0.000 1.020 129 V HN 0.686 nan 8.190 nan 0.000 0.439 130 P HA 0.379 nan 4.420 nan 0.000 0.220 130 P C -0.483 176.895 177.300 0.129 0.000 1.806 130 P CA 0.216 63.344 63.100 0.047 0.000 0.976 130 P CB 0.134 31.830 31.700 -0.007 0.000 1.952 131 E N 0.219 120.522 120.200 0.171 0.000 2.202 131 E HA 0.432 4.780 4.350 -0.003 0.000 0.272 131 E C 1.104 177.780 176.600 0.126 0.000 0.951 131 E CA -0.693 55.834 56.400 0.211 0.000 0.813 131 E CB 1.920 31.850 29.700 0.384 0.000 1.151 131 E HN 0.188 nan 8.360 nan 0.000 0.398 132 G N 0.587 109.439 108.800 0.087 0.000 3.159 132 G HA2 0.259 4.217 3.960 -0.003 0.000 0.232 132 G HA3 0.259 4.217 3.960 -0.003 0.000 0.232 132 G C 0.734 175.643 174.900 0.015 0.000 1.116 132 G CA 0.299 45.424 45.100 0.041 0.000 0.767 132 G HN 0.634 nan 8.290 nan 0.000 0.547 133 A N -0.589 122.240 122.820 0.016 0.000 2.799 133 A HA 0.180 4.498 4.320 -0.003 0.000 0.287 133 A C 2.011 179.578 177.584 -0.029 0.000 1.484 133 A CA 1.737 53.760 52.037 -0.023 0.000 0.813 133 A CB -1.682 17.291 19.000 -0.045 0.000 1.009 133 A HN 2.289 nan 8.150 nan 0.000 0.545 134 G N -2.212 106.575 108.800 -0.021 0.000 2.148 134 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.254 134 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.254 134 G C 0.448 175.326 174.900 -0.038 0.000 0.981 134 G CA 1.008 46.090 45.100 -0.030 0.000 0.670 134 G HN 0.903 nan 8.290 nan 0.000 0.528 135 E N -0.327 119.852 120.200 -0.035 0.000 2.364 135 E HA 0.191 4.539 4.350 -0.003 0.000 0.196 135 E C 1.277 177.843 176.600 -0.058 0.000 0.990 135 E CA 1.225 57.599 56.400 -0.043 0.000 0.886 135 E CB 0.596 30.276 29.700 -0.034 0.000 0.866 135 E HN 1.007 nan 8.360 nan 0.000 0.493 136 S N 0.315 115.985 115.700 -0.051 0.000 2.588 136 S HA 0.398 4.866 4.470 -0.003 0.000 0.269 136 S C -0.760 173.811 174.600 -0.048 0.000 1.157 136 S CA -1.096 57.062 58.200 -0.070 0.000 0.824 136 S CB 1.403 64.565 63.200 -0.064 0.000 1.126 136 S HN -0.141 nan 8.310 nan 0.000 0.464 137 N N 1.536 120.195 118.700 -0.068 0.000 2.408 137 N HA 0.501 5.239 4.740 -0.003 0.000 0.257 137 N C -0.668 174.853 175.510 0.019 0.000 1.064 137 N CA 0.043 53.075 53.050 -0.030 0.000 0.952 137 N CB 1.441 39.892 38.487 -0.059 0.000 1.093 137 N HN 0.754 nan 8.380 nan 0.000 0.490 138 T N -1.129 113.463 114.554 0.065 0.000 2.883 138 T HA 0.220 4.569 4.350 -0.003 0.000 0.301 138 T C 1.020 175.825 174.700 0.175 0.000 1.158 138 T CA -0.635 61.538 62.100 0.121 0.000 1.007 138 T CB 0.821 69.757 68.868 0.112 0.000 1.186 138 T HN 0.385 nan 8.240 nan 0.000 0.499 139 S N 1.353 117.209 115.700 0.260 0.000 2.522 139 S HA 0.138 4.607 4.470 -0.003 0.000 0.227 139 S C 1.904 176.779 174.600 0.459 0.000 0.986 139 S CA 0.981 59.389 58.200 0.347 0.000 0.929 139 S CB -0.338 63.112 63.200 0.417 0.000 0.769 139 S HN 0.903 nan 8.310 nan 0.000 0.529 140 G N 0.955 109.968 108.800 0.355 0.000 2.985 140 G HA2 0.172 4.130 3.960 -0.003 0.000 0.209 140 G HA3 0.172 4.130 3.960 -0.003 0.000 0.209 140 G C 0.316 175.322 174.900 0.177 0.000 1.165 140 G CA -0.145 45.106 45.100 0.252 0.000 0.776 140 G HN 0.481 nan 8.290 nan 0.000 0.541 141 T N 1.149 115.801 114.554 0.164 0.000 2.831 141 T HA 0.375 4.723 4.350 -0.003 0.000 0.291 141 T C 1.559 176.294 174.700 0.059 0.000 0.981 141 T CA 1.085 63.247 62.100 0.103 0.000 1.174 141 T CB 0.675 69.590 68.868 0.078 0.000 0.929 141 T HN 0.872 nan 8.240 nan 0.000 0.532 142 G N 2.395 111.190 108.800 -0.010 0.000 2.179 142 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.260 142 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.260 142 G C 1.040 175.852 174.900 -0.148 0.000 0.977 142 G CA 0.253 45.284 45.100 -0.116 0.000 0.641 142 G HN 0.624 nan 8.290 nan 0.000 0.533 143 V N 1.885 121.769 119.914 -0.051 0.000 2.270 143 V HA -0.114 4.005 4.120 -0.003 0.000 0.245 143 V C 2.732 178.776 176.094 -0.083 0.000 1.043 143 V CA 2.643 64.916 62.300 -0.044 0.000 1.014 143 V CB -0.790 31.000 31.823 -0.056 0.000 0.645 143 V HN 0.801 nan 8.190 nan 0.000 0.447 144 W N 2.109 123.361 121.300 -0.081 0.000 2.363 144 W HA -0.191 4.468 4.660 -0.003 0.000 0.296 144 W C 2.081 178.488 176.519 -0.186 0.000 1.212 144 W CA 1.608 58.876 57.345 -0.129 0.000 1.260 144 W CB -0.828 28.629 29.460 -0.004 0.000 1.131 144 W HN 0.563 nan 8.180 nan 0.000 0.530 145 E N 0.807 120.380 120.200 -1.046 0.000 2.152 145 E HA -0.211 4.137 4.350 -0.003 0.000 0.192 145 E C 1.367 177.686 176.600 -0.467 0.000 0.983 145 E CA 1.541 57.307 56.400 -1.056 0.000 0.818 145 E CB -0.600 28.349 29.700 -1.251 0.000 0.758 145 E HN 0.005 nan 8.360 nan 0.000 0.467 146 D N 0.463 120.666 120.400 -0.328 0.000 2.224 146 D HA -0.048 4.590 4.640 -0.003 0.000 0.205 146 D C 2.005 178.216 176.300 -0.148 0.000 0.965 146 D CA 1.049 54.936 54.000 -0.189 0.000 0.852 146 D CB -0.017 40.710 40.800 -0.121 0.000 0.947 146 D HN 0.336 nan 8.370 nan 0.000 0.494 147 M N -0.426 119.077 119.600 -0.161 0.000 2.115 147 M HA -0.036 4.443 4.480 -0.003 0.000 0.261 147 M C 2.091 178.292 176.300 -0.164 0.000 1.079 147 M CA 0.696 55.913 55.300 -0.139 0.000 1.143 147 M CB -0.125 32.394 32.600 -0.135 0.000 1.332 147 M HN -0.061 nan 8.290 nan 0.000 0.421 148 I N 1.085 121.509 120.570 -0.243 0.000 2.454 148 I HA -0.104 4.064 4.170 -0.003 0.000 0.254 148 I C 2.261 178.298 176.117 -0.133 0.000 1.156 148 I CA 1.213 62.367 61.300 -0.243 0.000 1.433 148 I CB -0.714 37.038 38.000 -0.412 0.000 1.082 148 I HN 0.245 nan 8.210 nan 0.000 0.432 149 G N -0.252 108.462 108.800 -0.143 0.000 2.448 149 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.219 149 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.219 149 G C 1.809 176.667 174.900 -0.070 0.000 1.127 149 G CA 0.291 45.330 45.100 -0.103 0.000 0.766 149 G HN 0.337 nan 8.290 nan 0.000 0.552 150 R N 0.251 120.708 120.500 -0.071 0.000 2.316 150 R HA -0.019 4.320 4.340 -0.003 0.000 0.202 150 R C 2.692 178.974 176.300 -0.031 0.000 1.029 150 R CA 1.207 57.280 56.100 -0.045 0.000 1.018 150 R CB -0.217 30.059 30.300 -0.040 0.000 0.888 150 R HN 0.520 nan 8.270 nan 0.000 0.471 151 T N -2.293 112.241 114.554 -0.033 0.000 2.995 151 T HA -0.116 4.232 4.350 -0.003 0.000 0.269 151 T C 0.795 175.490 174.700 -0.009 0.000 1.091 151 T CA 0.348 62.439 62.100 -0.015 0.000 1.128 151 T CB -0.021 68.842 68.868 -0.008 0.000 0.891 151 T HN 0.293 nan 8.240 nan 0.000 0.492 152 Q N 0.538 120.329 119.800 -0.015 0.000 2.481 152 Q HA -0.191 4.147 4.340 -0.003 0.000 0.272 152 Q C -0.803 175.197 176.000 -0.001 0.000 1.157 152 Q CA 0.931 56.728 55.803 -0.010 0.000 0.935 152 Q CB -1.859 26.873 28.738 -0.009 0.000 1.338 152 Q HN 0.767 nan 8.270 nan 0.000 0.494 153 D N -0.887 119.516 120.400 0.005 0.000 2.542 153 D HA 0.320 4.958 4.640 -0.003 0.000 0.252 153 D C 0.305 176.619 176.300 0.024 0.000 1.222 153 D CA -0.533 53.475 54.000 0.014 0.000 0.895 153 D CB 0.882 41.693 40.800 0.018 0.000 1.207 153 D HN 0.042 nan 8.370 nan 0.000 0.558 154 I N 3.925 124.508 120.570 0.023 0.000 2.264 154 I HA -0.196 3.972 4.170 -0.003 0.000 0.248 154 I C 1.835 177.980 176.117 0.047 0.000 1.111 154 I CA 1.563 62.883 61.300 0.033 0.000 1.382 154 I CB 0.068 38.084 38.000 0.026 0.000 1.060 154 I HN 0.433 nan 8.210 nan 0.000 0.418 155 K N -0.693 119.731 120.400 0.040 0.000 2.057 155 K HA -0.148 4.170 4.320 -0.003 0.000 0.207 155 K C 1.978 178.616 176.600 0.063 0.000 1.049 155 K CA 1.971 58.285 56.287 0.045 0.000 0.931 155 K CB -0.521 31.999 32.500 0.032 0.000 0.714 155 K HN 0.364 nan 8.250 nan 0.000 0.440 156 T N 1.874 116.467 114.554 0.065 0.000 2.746 156 T HA -0.085 4.263 4.350 -0.003 0.000 0.267 156 T C 1.995 176.780 174.700 0.142 0.000 1.039 156 T CA 1.080 63.234 62.100 0.089 0.000 1.142 156 T CB -0.202 68.707 68.868 0.067 0.000 0.866 156 T HN 0.118 nan 8.240 nan 0.000 0.444 157 I N 1.048 121.694 120.570 0.125 0.000 2.163 157 I HA -0.239 3.929 4.170 -0.003 0.000 0.243 157 I C 2.833 179.092 176.117 0.238 0.000 1.085 157 I CA 1.445 62.857 61.300 0.186 0.000 1.347 157 I CB -0.413 37.660 38.000 0.122 0.000 1.044 157 I HN 0.264 nan 8.210 nan 0.000 0.408 158 Q N 0.369 120.262 119.800 0.155 0.000 2.050 158 Q HA -0.206 4.132 4.340 -0.003 0.000 0.202 158 Q C 2.096 178.162 176.000 0.109 0.000 0.980 158 Q CA 1.612 57.491 55.803 0.128 0.000 0.840 158 Q CB -0.169 28.617 28.738 0.081 0.000 0.898 158 Q HN 0.477 nan 8.270 nan 0.000 0.424 159 N N 0.250 119.010 118.700 0.099 0.000 2.084 159 N HA -0.160 4.578 4.740 -0.003 0.000 0.190 159 N C 1.426 176.970 175.510 0.057 0.000 1.030 159 N CA 0.989 54.076 53.050 0.062 0.000 0.849 159 N CB -0.454 38.066 38.487 0.055 0.000 1.012 159 N HN 0.175 nan 8.380 nan 0.000 0.423 160 F N 2.009 121.950 119.950 -0.015 0.000 2.095 160 F HA -0.145 4.380 4.527 -0.003 0.000 0.298 160 F C 2.612 178.311 175.800 -0.169 0.000 1.104 160 F CA 1.439 59.399 58.000 -0.065 0.000 1.232 160 F CB -0.059 38.950 39.000 0.015 0.000 0.987 160 F HN -0.065 nan 8.300 nan 0.000 0.475 161 R N 0.462 121.036 120.500 0.124 0.000 2.096 161 R HA -0.184 4.154 4.340 -0.003 0.000 0.235 161 R C 1.819 178.045 176.300 -0.124 0.000 1.127 161 R CA 1.962 58.029 56.100 -0.056 0.000 0.968 161 R CB -0.619 29.792 30.300 0.185 0.000 0.861 161 R HN 0.419 nan 8.270 nan 0.000 0.440 162 N N 0.134 118.793 118.700 -0.068 0.000 2.519 162 N HA -0.092 4.646 4.740 -0.003 0.000 0.186 162 N C 0.648 176.059 175.510 -0.166 0.000 1.062 162 N CA 0.476 53.477 53.050 -0.082 0.000 0.910 162 N CB 0.064 38.525 38.487 -0.044 0.000 0.958 162 N HN 0.212 nan 8.380 nan 0.000 0.445 163 N N 0.301 118.835 118.700 -0.278 0.000 2.299 163 N HA 0.146 4.884 4.740 -0.003 0.000 0.187 163 N C -0.286 174.946 175.510 -0.464 0.000 1.099 163 N CA 0.107 52.944 53.050 -0.356 0.000 0.867 163 N CB 0.586 38.824 38.487 -0.415 0.000 0.974 163 N HN 0.191 nan 8.380 nan 0.000 0.477 164 I N 1.670 121.929 120.570 -0.518 0.000 2.452 164 I HA -0.012 4.157 4.170 -0.003 0.000 0.287 164 I C 1.480 177.314 176.117 -0.471 0.000 1.079 164 I CA -0.255 60.655 61.300 -0.649 0.000 1.387 164 I CB 1.116 38.560 38.000 -0.926 0.000 1.404 164 I HN -0.132 nan 8.210 nan 0.000 0.522 165 V N 3.004 122.650 119.914 -0.445 0.000 3.565 165 V HA 0.546 4.664 4.120 -0.003 0.000 0.260 165 V C 0.631 176.603 176.094 -0.205 0.000 1.231 165 V CA 0.269 62.411 62.300 -0.263 0.000 1.100 165 V CB 0.053 31.746 31.823 -0.216 0.000 0.807 165 V HN 0.720 nan 8.190 nan 0.000 0.454 166 A N -0.097 122.497 122.820 -0.376 0.000 2.488 166 A HA 0.790 5.108 4.320 -0.003 0.000 0.295 166 A C -1.465 175.808 177.584 -0.519 0.000 1.045 166 A CA -0.329 51.540 52.037 -0.281 0.000 0.703 166 A CB 0.978 19.913 19.000 -0.108 0.000 1.271 166 A HN 0.228 nan 8.150 nan 0.000 0.400 167 F N 2.551 122.380 119.950 -0.200 0.000 2.307 167 F HA 0.503 5.029 4.527 -0.002 0.000 0.369 167 F C 0.359 176.041 175.800 -0.196 0.000 1.076 167 F CA -0.500 57.410 58.000 -0.151 0.000 1.149 167 F CB 1.842 40.799 39.000 -0.071 0.000 1.410 167 F HN 0.529 nan 8.300 nan 0.000 0.481 168 V N 1.100 120.939 119.914 -0.126 0.000 2.841 168 V HA 0.722 4.840 4.120 -0.003 0.000 0.310 168 V C -2.889 173.164 176.094 -0.069 0.000 1.090 168 V CA -3.172 59.011 62.300 -0.194 0.000 0.930 168 V CB 2.083 33.572 31.823 -0.556 0.000 1.014 168 V HN 0.172 nan 8.190 nan 0.000 0.425 169 P HA 0.028 nan 4.420 nan 0.000 0.267 169 P C 0.015 177.341 177.300 0.043 0.000 1.201 169 P CA 0.149 63.271 63.100 0.037 0.000 0.775 169 P CB 0.260 31.990 31.700 0.050 0.000 0.854 170 N N 1.236 119.982 118.700 0.075 0.000 2.357 170 N HA -0.088 4.650 4.740 -0.003 0.000 0.257 170 N C 1.195 176.748 175.510 0.071 0.000 1.250 170 N CA 0.610 53.692 53.050 0.053 0.000 0.862 170 N CB 0.551 39.126 38.487 0.146 0.000 1.066 170 N HN 0.364 nan 8.380 nan 0.000 0.468 171 S N 2.969 118.658 115.700 -0.019 0.000 2.440 171 S HA -0.055 4.414 4.470 -0.003 0.000 0.238 171 S C 1.559 176.310 174.600 0.251 0.000 1.010 171 S CA 0.858 59.109 58.200 0.085 0.000 0.972 171 S CB -0.636 62.575 63.200 0.018 0.000 0.774 171 S HN 0.973 nan 8.310 nan 0.000 0.501 172 G N 1.939 110.930 108.800 0.318 0.000 2.677 172 G HA2 -0.446 3.512 3.960 -0.003 0.000 0.321 172 G HA3 -0.446 3.512 3.960 -0.003 0.000 0.321 172 G C 1.217 176.428 174.900 0.518 0.000 1.181 172 G CA 1.788 47.161 45.100 0.455 0.000 0.965 172 G HN 1.482 nan 8.290 nan 0.000 0.548 173 S N 1.055 116.945 115.700 0.316 0.000 2.558 173 S HA 0.621 5.089 4.470 -0.003 0.000 0.217 173 S C 1.228 175.985 174.600 0.262 0.000 0.975 173 S CA 1.272 59.573 58.200 0.168 0.000 0.912 173 S CB 0.067 63.165 63.200 -0.171 0.000 0.776 173 S HN 2.023 nan 8.310 nan 0.000 0.526 174 A N 1.424 124.434 122.820 0.317 0.000 2.388 174 A HA 0.641 4.959 4.320 -0.003 0.000 0.257 174 A C 0.993 178.797 177.584 0.366 0.000 1.095 174 A CA -0.636 51.573 52.037 0.287 0.000 0.791 174 A CB 0.420 19.567 19.000 0.247 0.000 1.029 174 A HN 0.317 nan 8.150 nan 0.000 0.489 175 R N 0.372 121.025 120.500 0.255 0.000 2.223 175 R HA 0.104 4.442 4.340 -0.003 0.000 0.198 175 R C 0.625 177.098 176.300 0.288 0.000 0.984 175 R CA 0.666 56.909 56.100 0.238 0.000 1.018 175 R CB -0.080 30.270 30.300 0.085 0.000 0.945 175 R HN 0.721 nan 8.270 nan 0.000 0.479 176 K N 0.536 121.061 120.400 0.208 0.000 2.270 176 K HA 0.166 4.484 4.320 -0.003 0.000 0.276 176 K C -0.949 175.715 176.600 0.106 0.000 1.023 176 K CA -0.272 56.096 56.287 0.135 0.000 0.955 176 K CB 0.473 33.037 32.500 0.106 0.000 0.975 176 K HN -0.150 nan 8.250 nan 0.000 0.471 177 L N 4.939 126.160 121.223 -0.004 0.000 2.322 177 L HA 0.361 4.699 4.340 -0.003 0.000 0.281 177 L C -0.916 176.018 176.870 0.106 0.000 1.014 177 L CA -0.524 54.224 54.840 -0.154 0.000 0.815 177 L CB 0.964 42.660 42.059 -0.605 0.000 1.247 177 L HN 0.558 nan 8.230 nan 0.000 0.421 178 F N 5.569 125.603 119.950 0.140 0.000 2.572 178 F HA 0.339 4.865 4.527 -0.002 0.000 0.370 178 F C 1.271 177.265 175.800 0.323 0.000 1.103 178 F CA 0.663 58.784 58.000 0.201 0.000 1.286 178 F CB 0.528 39.624 39.000 0.160 0.000 1.105 178 F HN 0.837 nan 8.300 nan 0.000 0.583 179 A N 4.243 126.805 122.820 -0.430 0.000 2.745 179 A HA -0.341 3.977 4.320 -0.003 0.000 0.296 179 A C 1.652 179.339 177.584 0.172 0.000 1.500 179 A CA 1.288 53.197 52.037 -0.214 0.000 0.766 179 A CB -2.448 16.456 19.000 -0.161 0.000 1.030 179 A HN 1.001 nan 8.150 nan 0.000 0.489 180 Q N -0.773 119.143 119.800 0.193 0.000 2.291 180 Q HA -0.157 4.181 4.340 -0.003 0.000 0.205 180 Q C 0.888 177.022 176.000 0.223 0.000 0.970 180 Q CA 1.658 57.634 55.803 0.288 0.000 0.876 180 Q CB -0.043 28.722 28.738 0.046 0.000 0.935 180 Q HN 0.597 nan 8.270 nan 0.000 0.455 181 D N -0.175 120.285 120.400 0.100 0.000 2.360 181 D HA 0.025 4.663 4.640 -0.003 0.000 0.210 181 D C 1.133 177.453 176.300 0.032 0.000 1.047 181 D CA 0.408 54.444 54.000 0.060 0.000 0.854 181 D CB 0.463 41.274 40.800 0.018 0.000 0.936 181 D HN 0.445 nan 8.370 nan 0.000 0.514 182 Q N 0.166 119.973 119.800 0.012 0.000 2.481 182 Q HA 0.327 4.665 4.340 -0.003 0.000 0.219 182 Q C 0.826 176.769 176.000 -0.095 0.000 0.920 182 Q CA 0.164 55.940 55.803 -0.046 0.000 0.915 182 Q CB 0.384 29.077 28.738 -0.074 0.000 1.057 182 Q HN 0.031 nan 8.270 nan 0.000 0.581 183 A N 1.267 123.994 122.820 -0.156 0.000 2.386 183 A HA 0.049 4.368 4.320 -0.003 0.000 0.248 183 A C -0.022 177.330 177.584 -0.386 0.000 1.082 183 A CA -0.072 51.717 52.037 -0.412 0.000 0.789 183 A CB 0.205 18.708 19.000 -0.828 0.000 1.025 183 A HN 0.175 nan 8.150 nan 0.000 0.490 184 D N 0.008 120.161 120.400 -0.412 0.000 2.324 184 D HA 0.348 4.986 4.640 -0.003 0.000 0.212 184 D C 0.538 176.708 176.300 -0.216 0.000 0.984 184 D CA 1.614 55.478 54.000 -0.227 0.000 0.885 184 D CB 0.365 41.056 40.800 -0.183 0.000 0.996 184 D HN 0.721 nan 8.370 nan 0.000 0.505 185 A N -0.318 122.203 122.820 -0.499 0.000 2.594 185 A HA 0.550 4.869 4.320 -0.003 0.000 0.295 185 A C -1.793 175.502 177.584 -0.481 0.000 1.071 185 A CA -0.747 51.145 52.037 -0.241 0.000 0.685 185 A CB 1.487 20.400 19.000 -0.146 0.000 1.285 185 A HN 0.037 nan 8.150 nan 0.000 0.405 186 W N 1.464 122.690 121.300 -0.123 0.000 2.785 186 W HA 0.449 5.107 4.660 -0.003 0.000 0.333 186 W C -1.179 175.252 176.519 -0.146 0.000 1.062 186 W CA -0.710 56.541 57.345 -0.157 0.000 1.233 186 W CB 1.782 31.126 29.460 -0.192 0.000 1.413 186 W HN 0.385 nan 8.180 nan 0.000 0.489 187 I N 2.783 123.367 120.570 0.023 0.000 2.337 187 I HA 0.290 4.458 4.170 -0.003 0.000 0.291 187 I C 0.572 176.600 176.117 -0.148 0.000 1.046 187 I CA 0.334 61.608 61.300 -0.043 0.000 1.324 187 I CB 0.387 38.375 38.000 -0.020 0.000 1.409 187 I HN 0.300 nan 8.210 nan 0.000 0.494 188 T N 5.247 119.668 114.554 -0.221 0.000 2.598 188 T HA 0.567 4.915 4.350 -0.003 0.000 0.289 188 T C -1.881 172.592 174.700 -0.378 0.000 1.056 188 T CA -0.472 61.428 62.100 -0.332 0.000 1.088 188 T CB 0.655 69.395 68.868 -0.213 0.000 1.519 188 T HN 0.391 nan 8.240 nan 0.000 0.488 189 W N 0.878 122.219 121.300 0.069 0.000 2.627 189 W HA 0.537 5.195 4.660 -0.003 0.000 0.339 189 W C 1.168 177.723 176.519 0.060 0.000 1.058 189 W CA -0.827 56.547 57.345 0.048 0.000 1.223 189 W CB 0.954 30.440 29.460 0.045 0.000 1.389 189 W HN 0.597 nan 8.180 nan 0.000 0.541 190 I N 2.537 123.259 120.570 0.254 0.000 2.145 190 I HA -0.380 3.789 4.170 -0.003 0.000 0.244 190 I C 2.287 178.463 176.117 0.099 0.000 1.075 190 I CA 2.327 63.703 61.300 0.125 0.000 1.332 190 I CB -0.419 37.608 38.000 0.045 0.000 1.033 190 I HN 0.561 nan 8.210 nan 0.000 0.410 191 D N -1.179 119.219 120.400 -0.003 0.000 2.221 191 D HA -0.322 4.316 4.640 -0.003 0.000 0.204 191 D C 2.078 178.483 176.300 0.176 0.000 0.982 191 D CA 1.309 55.315 54.000 0.010 0.000 0.857 191 D CB -1.164 39.534 40.800 -0.170 0.000 0.934 191 D HN 0.653 nan 8.370 nan 0.000 0.475 192 W N 1.480 122.847 121.300 0.112 0.000 2.381 192 W HA -0.124 4.534 4.660 -0.002 0.000 0.301 192 W C 2.842 179.399 176.519 0.064 0.000 1.205 192 W CA 2.110 59.521 57.345 0.110 0.000 1.285 192 W CB -0.222 29.317 29.460 0.131 0.000 1.133 192 W HN -0.058 nan 8.180 nan 0.000 0.521 193 S N 0.213 116.115 115.700 0.336 0.000 2.345 193 S HA -0.192 4.277 4.470 -0.003 0.000 0.220 193 S C 2.046 176.655 174.600 0.015 0.000 1.031 193 S CA 1.545 59.858 58.200 0.189 0.000 0.996 193 S CB -0.427 62.886 63.200 0.188 0.000 0.882 193 S HN 0.032 nan 8.310 nan 0.000 0.445 194 K N 1.519 121.941 120.400 0.036 0.000 2.089 194 K HA -0.020 4.298 4.320 -0.003 0.000 0.210 194 K C 2.275 178.867 176.600 -0.013 0.000 1.048 194 K CA 1.609 57.896 56.287 0.000 0.000 0.926 194 K CB -1.181 31.340 32.500 0.035 0.000 0.714 194 K HN 0.379 nan 8.250 nan 0.000 0.448 195 S N 0.973 116.674 115.700 0.001 0.000 2.453 195 S HA 0.004 4.472 4.470 -0.003 0.000 0.231 195 S C 0.544 174.987 174.600 -0.261 0.000 1.005 195 S CA 0.395 58.554 58.200 -0.069 0.000 0.949 195 S CB -0.011 63.078 63.200 -0.186 0.000 0.774 195 S HN 0.311 nan 8.310 nan 0.000 0.510 196 N N 1.386 119.858 118.700 -0.379 0.000 2.791 196 N HA 0.166 4.905 4.740 -0.003 0.000 0.265 196 N C -2.561 172.817 175.510 -0.220 0.000 1.580 196 N CA -0.944 51.854 53.050 -0.420 0.000 0.809 196 N CB 1.484 39.435 38.487 -0.893 0.000 1.178 196 N HN 0.184 nan 8.380 nan 0.000 0.499 197 P HA -0.143 nan 4.420 nan 0.000 0.220 197 P C 0.958 178.231 177.300 -0.046 0.000 1.148 197 P CA 1.025 64.086 63.100 -0.065 0.000 0.803 197 P CB 0.587 32.248 31.700 -0.065 0.000 0.782 198 D N 0.558 120.918 120.400 -0.067 0.000 2.126 198 D HA -0.116 4.523 4.640 -0.003 0.000 0.190 198 D C 0.767 177.057 176.300 -0.017 0.000 1.001 198 D CA 1.000 54.972 54.000 -0.046 0.000 0.841 198 D CB -0.426 40.333 40.800 -0.068 0.000 0.949 198 D HN 0.193 nan 8.370 nan 0.000 0.446 199 I N -0.033 120.533 120.570 -0.007 0.000 2.331 199 I HA 0.432 4.601 4.170 -0.003 0.000 0.292 199 I C 1.056 177.225 176.117 0.087 0.000 0.998 199 I CA -0.305 61.028 61.300 0.054 0.000 1.267 199 I CB 1.285 39.370 38.000 0.141 0.000 1.386 199 I HN 0.194 nan 8.210 nan 0.000 0.476 200 G N 4.577 113.404 108.800 0.045 0.000 2.855 200 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.352 200 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.352 200 G C -0.445 174.496 174.900 0.069 0.000 1.415 200 G CA -0.766 44.366 45.100 0.054 0.000 0.871 200 G HN 0.597 nan 8.290 nan 0.000 0.543 201 T N 0.790 115.391 114.554 0.079 0.000 2.841 201 T HA 0.730 5.078 4.350 -0.003 0.000 0.285 201 T C 0.558 175.306 174.700 0.080 0.000 0.991 201 T CA 0.563 62.704 62.100 0.069 0.000 0.966 201 T CB 1.601 70.504 68.868 0.057 0.000 0.962 201 T HN 1.803 nan 8.240 nan 0.000 0.438 202 A N 3.043 125.908 122.820 0.075 0.000 2.401 202 A HA 0.640 4.958 4.320 -0.003 0.000 0.259 202 A C -0.158 177.463 177.584 0.061 0.000 1.103 202 A CA -0.357 51.727 52.037 0.077 0.000 0.789 202 A CB 0.214 19.260 19.000 0.076 0.000 1.035 202 A HN 0.685 nan 8.150 nan 0.000 0.491 203 V N 2.114 122.064 119.914 0.061 0.000 2.531 203 V HA 0.566 4.684 4.120 -0.003 0.000 0.301 203 V C 0.572 176.693 176.094 0.045 0.000 1.034 203 V CA -0.453 61.876 62.300 0.050 0.000 0.865 203 V CB 1.477 33.329 31.823 0.048 0.000 0.995 203 V HN 1.185 nan 8.190 nan 0.000 0.424 204 A N 6.046 128.890 122.820 0.041 0.000 2.454 204 A HA 0.604 4.922 4.320 -0.003 0.000 0.260 204 A C -0.062 177.541 177.584 0.031 0.000 1.106 204 A CA -0.113 51.947 52.037 0.038 0.000 0.780 204 A CB -0.131 18.895 19.000 0.044 0.000 1.044 204 A HN 0.785 nan 8.150 nan 0.000 0.498 205 I N 2.033 122.613 120.570 0.017 0.000 2.634 205 I HA 0.047 4.215 4.170 -0.003 0.000 0.284 205 I C 0.456 176.578 176.117 0.009 0.000 1.124 205 I CA -0.250 61.054 61.300 0.006 0.000 1.417 205 I CB 0.677 38.662 38.000 -0.025 0.000 1.396 205 I HN 0.699 nan 8.210 nan 0.000 0.571 206 E N 5.387 125.595 120.200 0.013 0.000 2.534 206 E HA -0.097 4.251 4.350 -0.003 0.000 0.264 206 E C 0.662 177.275 176.600 0.021 0.000 0.981 206 E CA 0.349 56.761 56.400 0.019 0.000 0.948 206 E CB 0.320 30.030 29.700 0.016 0.000 0.934 206 E HN 0.339 nan 8.360 nan 0.000 0.459 207 K N 2.185 122.611 120.400 0.043 0.000 2.155 207 K HA -0.118 4.201 4.320 -0.003 0.000 0.203 207 K C 0.839 177.479 176.600 0.067 0.000 1.052 207 K CA 1.149 57.479 56.287 0.073 0.000 0.948 207 K CB 0.074 32.627 32.500 0.089 0.000 0.728 207 K HN 0.617 nan 8.250 nan 0.000 0.448 208 D N 0.071 120.496 120.400 0.042 0.000 2.349 208 D HA -0.083 4.555 4.640 -0.003 0.000 0.224 208 D C 1.584 177.894 176.300 0.016 0.000 1.029 208 D CA 0.415 54.435 54.000 0.034 0.000 0.879 208 D CB -0.018 40.797 40.800 0.024 0.000 0.906 208 D HN 0.196 nan 8.370 nan 0.000 0.528 209 L N -0.142 121.083 121.223 0.002 0.000 2.653 209 L HA 0.202 4.540 4.340 -0.003 0.000 0.230 209 L C 1.082 177.923 176.870 -0.048 0.000 1.055 209 L CA -0.173 54.651 54.840 -0.027 0.000 0.880 209 L CB 0.595 42.630 42.059 -0.039 0.000 1.195 209 L HN -0.123 nan 8.230 nan 0.000 0.492 210 V N 2.308 122.185 119.914 -0.061 0.000 2.843 210 V HA 0.138 4.256 4.120 -0.003 0.000 0.305 210 V C 0.043 176.016 176.094 -0.201 0.000 1.065 210 V CA -0.329 61.878 62.300 -0.155 0.000 1.116 210 V CB 1.582 33.272 31.823 -0.222 0.000 0.968 210 V HN 0.057 nan 8.190 nan 0.000 0.487 211 V N 5.051 124.834 119.914 -0.219 0.000 2.881 211 V HA 0.700 4.818 4.120 -0.003 0.000 0.316 211 V C -1.284 174.695 176.094 -0.193 0.000 1.070 211 V CA -0.848 61.385 62.300 -0.111 0.000 0.976 211 V CB 1.771 33.620 31.823 0.044 0.000 1.038 211 V HN 0.738 nan 8.190 nan 0.000 0.446 212 Y N 1.538 121.947 120.300 0.183 0.000 2.391 212 Y HA 0.793 5.341 4.550 -0.003 0.000 0.341 212 Y C 0.374 176.382 175.900 0.181 0.000 0.965 212 Y CA -0.716 57.519 58.100 0.225 0.000 1.067 212 Y CB 2.066 40.580 38.460 0.090 0.000 1.199 212 Y HN 0.602 nan 8.280 nan 0.000 0.450 213 R N 0.534 121.187 120.500 0.256 0.000 2.854 213 R HA 0.681 5.020 4.340 -0.003 0.000 0.271 213 R C -0.618 175.768 176.300 0.144 0.000 0.996 213 R CA -1.020 55.141 56.100 0.101 0.000 0.961 213 R CB 2.141 32.429 30.300 -0.021 0.000 1.182 213 R HN 0.762 nan 8.270 nan 0.000 0.479 214 T N -1.450 113.217 114.554 0.189 0.000 2.943 214 T HA 0.447 4.796 4.350 -0.003 0.000 0.284 214 T C -0.413 174.494 174.700 0.344 0.000 1.015 214 T CA -0.622 61.663 62.100 0.310 0.000 1.042 214 T CB 1.010 69.990 68.868 0.187 0.000 1.055 214 T HN 0.382 nan 8.240 nan 0.000 0.500 215 F N 3.080 123.144 119.950 0.190 0.000 2.408 215 F HA 0.600 5.125 4.527 -0.003 0.000 0.344 215 F C -0.266 175.492 175.800 -0.070 0.000 1.112 215 F CA -0.786 57.151 58.000 -0.105 0.000 1.096 215 F CB 0.788 39.376 39.000 -0.687 0.000 1.129 215 F HN 0.941 nan 8.300 nan 0.000 0.486 216 N N 3.869 122.056 118.700 -0.854 0.000 2.647 216 N HA 0.708 5.446 4.740 -0.003 0.000 0.266 216 N C -1.628 173.444 175.510 -0.730 0.000 1.373 216 N CA -0.647 52.016 53.050 -0.646 0.000 0.807 216 N CB 2.070 40.396 38.487 -0.268 0.000 1.513 216 N HN 0.500 nan 8.380 nan 0.000 0.505 217 V N -3.269 116.411 119.914 -0.390 0.000 3.147 217 V HA 0.746 4.864 4.120 -0.003 0.000 0.306 217 V C -1.051 174.990 176.094 -0.088 0.000 1.209 217 V CA -0.906 61.273 62.300 -0.202 0.000 1.023 217 V CB 1.754 33.500 31.823 -0.129 0.000 1.059 217 V HN 0.915 nan 8.190 nan 0.000 0.435 218 I N 1.779 122.342 120.570 -0.013 0.000 2.571 218 I HA 0.828 4.996 4.170 -0.003 0.000 0.289 218 I C 0.068 176.321 176.117 0.227 0.000 1.115 218 I CA -0.645 60.702 61.300 0.077 0.000 1.045 218 I CB 1.673 39.709 38.000 0.060 0.000 1.238 218 I HN 1.230 nan 8.210 nan 0.000 0.424 219 A N 7.437 130.381 122.820 0.206 0.000 2.354 219 A HA 0.418 4.736 4.320 -0.003 0.000 0.269 219 A C -0.110 177.565 177.584 0.153 0.000 1.109 219 A CA -0.555 51.602 52.037 0.200 0.000 0.800 219 A CB 0.497 19.552 19.000 0.093 0.000 1.045 219 A HN 0.786 nan 8.150 nan 0.000 0.489 220 K N 2.207 122.558 120.400 -0.082 0.000 2.286 220 K HA 0.108 4.426 4.320 -0.003 0.000 0.256 220 K C -0.610 175.775 176.600 -0.359 0.000 0.999 220 K CA -0.175 55.668 56.287 -0.741 0.000 0.908 220 K CB 0.476 32.522 32.500 -0.757 0.000 0.981 220 K HN 0.557 nan 8.250 nan 0.000 0.500 221 E N 0.525 120.494 120.200 -0.384 0.000 2.324 221 E HA 0.074 4.422 4.350 -0.003 0.000 0.271 221 E C 0.809 177.320 176.600 -0.148 0.000 1.028 221 E CA 1.048 57.339 56.400 -0.182 0.000 0.890 221 E CB 0.919 30.536 29.700 -0.137 0.000 1.004 221 E HN 0.957 nan 8.360 nan 0.000 0.431 222 G N 2.848 111.595 108.800 -0.088 0.000 2.232 222 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.226 222 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.226 222 G C 0.542 175.413 174.900 -0.049 0.000 0.996 222 G CA 0.053 45.115 45.100 -0.063 0.000 0.626 222 G HN 0.888 nan 8.290 nan 0.000 0.509 223 A N 0.805 123.590 122.820 -0.058 0.000 2.355 223 A HA 0.359 4.677 4.320 -0.003 0.000 0.309 223 A C 1.355 178.938 177.584 -0.001 0.000 0.864 223 A CA 1.696 53.719 52.037 -0.024 0.000 1.274 223 A CB -0.599 18.400 19.000 -0.000 0.000 0.690 223 A HN 2.353 nan 8.150 nan 0.000 0.335 224 S N 2.778 118.480 115.700 0.004 0.000 2.560 224 S HA 0.071 4.539 4.470 -0.003 0.000 0.276 224 S C 1.233 175.852 174.600 0.032 0.000 1.350 224 S CA 0.327 58.536 58.200 0.015 0.000 1.024 224 S CB 0.766 63.976 63.200 0.016 0.000 0.864 224 S HN 0.709 nan 8.310 nan 0.000 0.536 225 K N 1.027 121.447 120.400 0.032 0.000 2.280 225 K HA -0.111 4.207 4.320 -0.003 0.000 0.202 225 K C 1.974 178.614 176.600 0.067 0.000 1.047 225 K CA 1.540 57.854 56.287 0.044 0.000 0.942 225 K CB -0.429 32.092 32.500 0.036 0.000 0.739 225 K HN 0.894 nan 8.250 nan 0.000 0.457 226 E N -0.536 119.704 120.200 0.066 0.000 2.110 226 E HA -0.127 4.221 4.350 -0.003 0.000 0.193 226 E C 1.472 178.147 176.600 0.124 0.000 0.988 226 E CA 1.487 57.942 56.400 0.091 0.000 0.804 226 E CB 0.211 29.948 29.700 0.061 0.000 0.745 226 E HN 0.227 nan 8.360 nan 0.000 0.458 227 T N 0.653 115.268 114.554 0.102 0.000 2.668 227 T HA -0.174 4.174 4.350 -0.003 0.000 0.262 227 T C 1.762 176.543 174.700 0.135 0.000 1.045 227 T CA 1.376 63.552 62.100 0.127 0.000 1.152 227 T CB -0.279 68.645 68.868 0.094 0.000 0.864 227 T HN 0.215 nan 8.240 nan 0.000 0.419 228 Q N 0.731 120.588 119.800 0.095 0.000 2.248 228 Q HA -0.172 4.166 4.340 -0.003 0.000 0.208 228 Q C 1.862 177.919 176.000 0.095 0.000 0.984 228 Q CA 1.638 57.488 55.803 0.078 0.000 0.875 228 Q CB -0.199 28.574 28.738 0.058 0.000 0.910 228 Q HN 0.508 nan 8.270 nan 0.000 0.433 229 D N -0.663 119.818 120.400 0.134 0.000 2.162 229 D HA -0.092 4.546 4.640 -0.003 0.000 0.203 229 D C 1.182 177.601 176.300 0.198 0.000 0.967 229 D CA 0.551 54.657 54.000 0.177 0.000 0.840 229 D CB -0.087 40.843 40.800 0.217 0.000 0.972 229 D HN 0.118 nan 8.370 nan 0.000 0.482 230 F N 1.260 121.172 119.950 -0.064 0.000 2.113 230 F HA -0.017 4.509 4.527 -0.003 0.000 0.297 230 F C 1.873 177.627 175.800 -0.077 0.000 1.103 230 F CA 0.868 58.685 58.000 -0.304 0.000 1.248 230 F CB -0.425 38.352 39.000 -0.372 0.000 0.999 230 F HN -0.107 nan 8.300 nan 0.000 0.475 231 I N 0.354 120.875 120.570 -0.082 0.000 2.145 231 I HA -0.390 3.778 4.170 -0.003 0.000 0.244 231 I C 2.630 178.684 176.117 -0.106 0.000 1.075 231 I CA 1.538 62.757 61.300 -0.135 0.000 1.332 231 I CB -1.076 36.910 38.000 -0.024 0.000 1.033 231 I HN 0.213 nan 8.210 nan 0.000 0.410 232 A N -0.258 122.554 122.820 -0.013 0.000 1.969 232 A HA -0.265 4.053 4.320 -0.003 0.000 0.218 232 A C 2.259 179.873 177.584 0.050 0.000 1.169 232 A CA 1.270 53.321 52.037 0.023 0.000 0.635 232 A CB -0.926 18.115 19.000 0.068 0.000 0.810 232 A HN 0.527 nan 8.150 nan 0.000 0.445 233 Y N 0.712 120.963 120.300 -0.082 0.000 2.224 233 Y HA -0.134 4.414 4.550 -0.003 0.000 0.289 233 Y C 1.818 177.663 175.900 -0.091 0.000 1.146 233 Y CA 1.441 59.513 58.100 -0.047 0.000 1.182 233 Y CB -0.302 38.129 38.460 -0.047 0.000 0.983 233 Y HN 0.237 nan 8.280 nan 0.000 0.524 234 L N -0.807 120.283 121.223 -0.222 0.000 2.349 234 L HA -0.208 4.130 4.340 -0.003 0.000 0.220 234 L C 1.699 178.564 176.870 -0.009 0.000 1.130 234 L CA 1.495 56.251 54.840 -0.139 0.000 0.791 234 L CB -0.481 41.514 42.059 -0.106 0.000 0.918 234 L HN 0.149 nan 8.230 nan 0.000 0.444 235 S N -1.322 114.342 115.700 -0.060 0.000 2.539 235 S HA 0.065 4.534 4.470 -0.003 0.000 0.221 235 S C 0.922 175.500 174.600 -0.037 0.000 0.987 235 S CA -0.202 57.975 58.200 -0.038 0.000 0.929 235 S CB 0.225 63.380 63.200 -0.075 0.000 0.832 235 S HN 0.493 nan 8.310 nan 0.000 0.492 236 S N 1.423 117.061 115.700 -0.103 0.000 2.617 236 S HA 0.345 4.813 4.470 -0.003 0.000 0.259 236 S C 0.979 175.530 174.600 -0.083 0.000 1.301 236 S CA -0.460 57.683 58.200 -0.095 0.000 0.984 236 S CB 0.725 63.829 63.200 -0.159 0.000 0.954 236 S HN 0.038 nan 8.310 nan 0.000 0.572 237 K N 1.062 121.440 120.400 -0.036 0.000 2.097 237 K HA -0.098 4.220 4.320 -0.003 0.000 0.206 237 K C 2.177 178.755 176.600 -0.038 0.000 1.049 237 K CA 1.809 58.089 56.287 -0.012 0.000 0.933 237 K CB -0.306 32.202 32.500 0.014 0.000 0.717 237 K HN 0.784 nan 8.250 nan 0.000 0.442 238 E N -0.365 119.788 120.200 -0.078 0.000 2.107 238 E HA -0.136 4.212 4.350 -0.003 0.000 0.191 238 E C 1.975 178.488 176.600 -0.145 0.000 0.982 238 E CA 1.172 57.526 56.400 -0.077 0.000 0.809 238 E CB -0.329 29.375 29.700 0.008 0.000 0.756 238 E HN 0.304 nan 8.360 nan 0.000 0.459 239 A N 2.253 124.905 122.820 -0.280 0.000 1.898 239 A HA -0.148 4.171 4.320 -0.003 0.000 0.216 239 A C 2.170 179.751 177.584 -0.005 0.000 1.181 239 A CA 1.398 53.309 52.037 -0.209 0.000 0.620 239 A CB -0.350 18.491 19.000 -0.266 0.000 0.819 239 A HN 0.087 nan 8.150 nan 0.000 0.442 240 K N -0.671 119.754 120.400 0.041 0.000 2.063 240 K HA -0.208 4.110 4.320 -0.003 0.000 0.208 240 K C 2.095 178.710 176.600 0.025 0.000 1.048 240 K CA 1.623 57.971 56.287 0.103 0.000 0.928 240 K CB -0.087 32.487 32.500 0.122 0.000 0.713 240 K HN 0.428 nan 8.250 nan 0.000 0.442 241 E N 1.284 121.479 120.200 -0.009 0.000 2.152 241 E HA -0.080 4.268 4.350 -0.003 0.000 0.192 241 E C 1.679 178.243 176.600 -0.061 0.000 0.983 241 E CA 0.953 57.336 56.400 -0.029 0.000 0.818 241 E CB -0.097 29.586 29.700 -0.027 0.000 0.758 241 E HN 0.259 nan 8.360 nan 0.000 0.467 242 I N -0.421 120.093 120.570 -0.093 0.000 2.163 242 I HA -0.229 3.939 4.170 -0.003 0.000 0.240 242 I C 1.852 177.901 176.117 -0.113 0.000 1.081 242 I CA 0.871 62.092 61.300 -0.133 0.000 1.353 242 I CB -0.353 37.526 38.000 -0.203 0.000 1.054 242 I HN 0.048 nan 8.210 nan 0.000 0.407 243 F N 1.320 121.129 119.950 -0.235 0.000 2.120 243 F HA -0.300 4.226 4.527 -0.003 0.000 0.300 243 F C 2.569 178.319 175.800 -0.083 0.000 1.095 243 F CA 1.814 59.616 58.000 -0.331 0.000 1.249 243 F CB -0.543 37.860 39.000 -0.996 0.000 0.995 243 F HN -0.032 nan 8.300 nan 0.000 0.480 244 K N 0.557 120.984 120.400 0.044 0.000 2.209 244 K HA -0.225 4.093 4.320 -0.003 0.000 0.204 244 K C 2.163 178.749 176.600 -0.023 0.000 1.048 244 K CA 1.301 57.594 56.287 0.011 0.000 0.940 244 K CB -0.141 32.346 32.500 -0.021 0.000 0.729 244 K HN 0.169 nan 8.250 nan 0.000 0.451 245 K N -0.422 119.931 120.400 -0.078 0.000 2.211 245 K HA -0.129 4.189 4.320 -0.003 0.000 0.203 245 K C 0.689 177.097 176.600 -0.320 0.000 1.050 245 K CA 1.111 57.259 56.287 -0.230 0.000 0.945 245 K CB 0.083 32.372 32.500 -0.351 0.000 0.732 245 K HN 0.182 nan 8.250 nan 0.000 0.451 246 Y N -0.432 119.852 120.300 -0.026 0.000 2.493 246 Y HA 0.220 4.768 4.550 -0.003 0.000 0.275 246 Y C 1.177 177.022 175.900 -0.091 0.000 1.183 246 Y CA 0.326 58.417 58.100 -0.015 0.000 1.258 246 Y CB 0.947 39.454 38.460 0.078 0.000 1.108 246 Y HN 0.276 nan 8.280 nan 0.000 0.521 247 G N -1.282 107.525 108.800 0.011 0.000 2.157 247 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.248 247 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.248 247 G C -0.256 174.541 174.900 -0.172 0.000 0.979 247 G CA -0.428 44.616 45.100 -0.092 0.000 0.650 247 G HN 0.342 nan 8.290 nan 0.000 0.529 248 W N 1.207 122.479 121.300 -0.047 0.000 2.311 248 W HA 0.735 5.393 4.660 -0.003 0.000 0.310 248 W C 1.065 177.445 176.519 -0.233 0.000 1.274 248 W CA -0.628 56.636 57.345 -0.134 0.000 1.215 248 W CB 0.554 29.907 29.460 -0.177 0.000 1.227 248 W HN 0.126 nan 8.180 nan 0.000 0.523 249 R N 1.474 121.849 120.500 -0.208 0.000 2.875 249 R HA 0.418 4.757 4.340 -0.003 0.000 0.251 249 R C 0.527 176.509 176.300 -0.529 0.000 1.123 249 R CA -0.829 54.978 56.100 -0.488 0.000 1.064 249 R CB 1.691 31.511 30.300 -0.800 0.000 1.205 249 R HN 0.484 nan 8.270 nan 0.000 0.503 250 E N -0.530 119.392 120.200 -0.463 0.000 2.444 250 E HA 0.076 4.424 4.350 -0.003 0.000 0.209 250 E C -0.276 176.386 176.600 0.103 0.000 0.806 250 E CA 0.061 56.353 56.400 -0.180 0.000 1.240 250 E CB 0.869 30.494 29.700 -0.125 0.000 1.238 250 E HN 0.557 nan 8.360 nan 0.000 0.591 251 H N 0.000 119.142 119.070 0.119 0.000 2.539 251 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 251 H CA 0.000 56.167 56.048 0.198 0.000 1.023 251 H CB 0.000 29.818 29.762 0.094 0.000 1.292 251 H HN 0.000 nan 8.280 nan 0.000 0.496