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 3aep_1_A DATA FIRST_RESID 3 DATA SEQUENCE AQDITTTLLH PKGDHVLHSH AYPIFQTSTF CFDSTQQGAD LFMGKGEGHI DATA SEQUENCE YSRLGNPTVE QFEEMVCSIE GAAGSAAFGS GMGAISSSTL AFLQKGDHLI DATA SEQUENCE AGDTLYGCTV SLFTHWLPRF GIEVDLIDTS DVEKVKAAWK PNTKMVYLES DATA SEQUENCE PANPTCKVSD IKGIAVVCHE RGARLVVDAT FTSPCFLKPL ELGADIALHS DATA SEQUENCE VSKYINGHGD VIGGVSSAKT AEDIATIKFY RKDAGSLMAP MDAFLCARGM DATA SEQUENCE KTLPIRMQIH MENGLKVAKF LEQHEKIVKV NHPGLESFPG HDIAKKQMTG DATA SEQUENCE YGSTFLFEMK SFEAAKKLME HLKVCTLAVS LGCVDTLIEH PASMTHAAVP DATA SEQUENCE ENIMRKQGIT PELVRISVGI ENVDDIIADL KQALELW 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.587 177.584 0.005 0.000 1.274 3 A CA 0.000 52.039 52.037 0.003 0.000 0.836 3 A CB 0.000 19.002 19.000 0.004 0.000 0.831 4 Q N 1.193 120.996 119.800 0.005 0.000 2.283 4 Q HA 0.079 4.418 4.340 -0.002 0.000 0.301 4 Q C 0.088 176.095 176.000 0.012 0.000 1.063 4 Q CA 0.573 56.381 55.803 0.009 0.000 0.952 4 Q CB 0.387 29.130 28.738 0.009 0.000 1.166 4 Q HN 0.748 nan 8.270 nan 0.000 0.381 5 D N 2.208 122.618 120.400 0.017 0.000 2.400 5 D HA -0.084 4.555 4.640 -0.002 0.000 0.238 5 D C 0.935 177.244 176.300 0.014 0.000 1.157 5 D CA -0.185 53.824 54.000 0.016 0.000 0.889 5 D CB 0.634 41.446 40.800 0.020 0.000 1.199 5 D HN 0.557 nan 8.370 nan 0.000 0.436 6 I N 2.206 122.777 120.570 0.002 0.000 2.335 6 I HA -0.240 3.929 4.170 -0.002 0.000 0.251 6 I C 2.140 178.253 176.117 -0.007 0.000 1.129 6 I CA 1.991 63.284 61.300 -0.011 0.000 1.402 6 I CB -0.767 37.213 38.000 -0.033 0.000 1.069 6 I HN 0.744 nan 8.210 nan 0.000 0.424 7 T N -2.968 111.587 114.554 0.002 0.000 2.684 7 T HA -0.196 4.153 4.350 -0.002 0.000 0.267 7 T C 1.875 176.595 174.700 0.033 0.000 1.036 7 T CA 2.133 64.238 62.100 0.009 0.000 1.148 7 T CB -1.425 67.454 68.868 0.017 0.000 0.863 7 T HN 0.351 nan 8.240 nan 0.000 0.436 8 T N 1.800 116.392 114.554 0.064 0.000 2.708 8 T HA -0.101 4.248 4.350 -0.002 0.000 0.266 8 T C 2.286 177.075 174.700 0.149 0.000 1.037 8 T CA 1.823 64.007 62.100 0.139 0.000 1.146 8 T CB -1.113 67.823 68.868 0.113 0.000 0.865 8 T HN 0.489 nan 8.240 nan 0.000 0.435 9 T N 2.480 117.078 114.554 0.073 0.000 2.665 9 T HA -0.020 4.329 4.350 -0.002 0.000 0.268 9 T C 1.942 176.654 174.700 0.020 0.000 1.035 9 T CA 1.007 63.137 62.100 0.049 0.000 1.151 9 T CB -0.521 68.354 68.868 0.012 0.000 0.862 9 T HN 0.253 nan 8.240 nan 0.000 0.438 10 L N 0.148 121.365 121.223 -0.009 0.000 2.201 10 L HA 0.027 4.366 4.340 -0.002 0.000 0.212 10 L C 2.204 179.033 176.870 -0.069 0.000 1.105 10 L CA 0.928 55.744 54.840 -0.040 0.000 0.775 10 L CB -0.391 41.643 42.059 -0.042 0.000 0.913 10 L HN 0.275 nan 8.230 nan 0.000 0.440 11 L N -1.479 119.688 121.223 -0.094 0.000 2.446 11 L HA -0.015 4.324 4.340 -0.002 0.000 0.219 11 L C 0.591 177.156 176.870 -0.507 0.000 1.116 11 L CA 0.296 54.979 54.840 -0.261 0.000 0.844 11 L CB -0.043 41.859 42.059 -0.262 0.000 0.970 11 L HN 0.301 nan 8.230 nan 0.000 0.457 12 H N 0.182 119.260 119.070 0.014 0.000 2.379 12 H HA 0.305 4.860 4.556 -0.002 0.000 0.229 12 H C -2.247 173.075 175.328 -0.011 0.000 1.423 12 H CA -1.649 54.410 56.048 0.018 0.000 1.375 12 H CB 0.193 29.972 29.762 0.029 0.000 1.592 12 H HN 0.061 nan 8.280 nan 0.000 0.507 13 P HA 0.083 nan 4.420 nan 0.000 0.274 13 P C -0.018 177.268 177.300 -0.023 0.000 1.231 13 P CA -0.632 62.458 63.100 -0.017 0.000 0.790 13 P CB 1.619 33.282 31.700 -0.060 0.000 0.951 14 K N 0.593 120.973 120.400 -0.033 0.000 2.180 14 K HA 0.642 4.961 4.320 -0.002 0.000 0.251 14 K C 0.728 177.293 176.600 -0.059 0.000 1.014 14 K CA -0.358 55.906 56.287 -0.039 0.000 0.913 14 K CB -0.390 32.091 32.500 -0.031 0.000 1.008 14 K HN 0.907 nan 8.250 nan 0.000 0.490 15 G N 0.299 109.067 108.800 -0.054 0.000 2.375 15 G HA2 0.089 4.048 3.960 -0.002 0.000 0.663 15 G HA3 0.089 4.048 3.960 -0.002 0.000 0.663 15 G C -1.861 173.004 174.900 -0.058 0.000 1.391 15 G CA -1.054 44.023 45.100 -0.039 0.000 0.949 15 G HN 0.546 nan 8.290 nan 0.000 0.646 16 D N 0.369 120.766 120.400 -0.005 0.000 2.264 16 D HA 0.491 5.130 4.640 -0.002 0.000 0.249 16 D C 0.863 177.171 176.300 0.012 0.000 1.070 16 D CA 0.077 54.063 54.000 -0.023 0.000 0.912 16 D CB 0.526 41.339 40.800 0.021 0.000 1.193 16 D HN 0.489 nan 8.370 nan 0.000 0.427 17 H N -0.668 118.441 119.070 0.066 0.000 2.852 17 H HA 0.242 4.797 4.556 -0.002 0.000 0.362 17 H C -0.162 175.157 175.328 -0.015 0.000 1.122 17 H CA -0.151 55.924 56.048 0.045 0.000 1.419 17 H CB 0.674 30.438 29.762 0.002 0.000 1.401 17 H HN -0.035 nan 8.280 nan 0.000 0.609 18 V N 4.505 124.465 119.914 0.077 0.000 2.370 18 V HA -0.001 4.118 4.120 -0.002 0.000 0.283 18 V C 0.581 176.689 176.094 0.022 0.000 1.023 18 V CA -0.462 61.844 62.300 0.011 0.000 0.857 18 V CB 1.034 32.800 31.823 -0.094 0.000 0.985 18 V HN 0.773 nan 8.190 nan 0.000 0.443 19 L N 6.105 127.365 121.223 0.062 0.000 3.781 19 L HA -0.291 4.048 4.340 -0.002 0.000 0.426 19 L C 1.072 178.073 176.870 0.218 0.000 1.197 19 L CA 0.782 55.702 54.840 0.134 0.000 0.907 19 L CB -1.460 40.639 42.059 0.067 0.000 1.812 19 L HN 1.117 nan 8.230 nan 0.000 0.956 20 H N -2.618 116.477 119.070 0.042 0.000 3.179 20 H HA -0.168 4.387 4.556 -0.002 0.000 0.250 20 H C 1.119 176.408 175.328 -0.065 0.000 1.142 20 H CA 1.138 57.185 56.048 -0.001 0.000 1.165 20 H CB -1.074 28.681 29.762 -0.012 0.000 1.253 20 H HN 0.520 nan 8.280 nan 0.000 0.325 21 S N -0.448 115.285 115.700 0.054 0.000 2.549 21 S HA -0.059 4.410 4.470 -0.002 0.000 0.286 21 S C 1.600 176.202 174.600 0.002 0.000 1.314 21 S CA 0.254 58.467 58.200 0.023 0.000 1.062 21 S CB 0.651 63.844 63.200 -0.011 0.000 0.865 21 S HN 0.561 nan 8.310 nan 0.000 0.498 22 H N 3.756 122.780 119.070 -0.076 0.000 2.284 22 H HA 0.117 4.672 4.556 -0.002 0.000 0.304 22 H C 0.988 176.376 175.328 0.100 0.000 1.069 22 H CA 1.025 57.038 56.048 -0.059 0.000 1.327 22 H CB -0.289 29.452 29.762 -0.035 0.000 1.387 22 H HN 0.733 nan 8.280 nan 0.000 0.498 23 A N 0.664 123.470 122.820 -0.023 0.000 2.388 23 A HA 0.111 4.430 4.320 -0.002 0.000 0.257 23 A C -0.975 176.693 177.584 0.141 0.000 1.095 23 A CA -0.269 51.782 52.037 0.023 0.000 0.791 23 A CB -0.345 18.724 19.000 0.114 0.000 1.029 23 A HN 0.537 nan 8.150 nan 0.000 0.489 24 Y N 3.663 124.035 120.300 0.119 0.000 2.544 24 Y HA 0.300 4.849 4.550 -0.002 0.000 0.330 24 Y C -1.767 174.246 175.900 0.189 0.000 1.136 24 Y CA -1.183 57.020 58.100 0.172 0.000 1.417 24 Y CB 0.284 38.842 38.460 0.163 0.000 1.229 24 Y HN 0.520 nan 8.280 nan 0.000 0.532 25 P HA 0.092 nan 4.420 nan 0.000 0.271 25 P C -0.857 176.449 177.300 0.009 0.000 1.233 25 P CA 0.079 63.074 63.100 -0.175 0.000 0.789 25 P CB 0.639 32.054 31.700 -0.476 0.000 0.951 26 I N 1.360 121.828 120.570 -0.171 0.000 2.301 26 I HA 0.184 4.353 4.170 -0.002 0.000 0.292 26 I C 0.058 176.082 176.117 -0.155 0.000 1.046 26 I CA -0.289 60.956 61.300 -0.091 0.000 1.282 26 I CB -0.193 37.644 38.000 -0.272 0.000 1.409 26 I HN 0.192 nan 8.210 nan 0.000 0.484 27 F N 4.867 124.817 119.950 0.000 0.000 2.626 27 F HA 0.151 4.677 4.527 -0.003 0.000 0.353 27 F C 1.091 176.845 175.800 -0.076 0.000 1.230 27 F CA -0.390 57.590 58.000 -0.034 0.000 1.298 27 F CB 0.113 39.137 39.000 0.041 0.000 1.670 27 F HN 0.477 nan 8.300 nan 0.000 0.633 28 Q N 2.497 122.278 119.800 -0.033 0.000 2.837 28 Q HA 0.150 4.489 4.340 -0.002 0.000 0.235 28 Q C -0.297 175.646 176.000 -0.095 0.000 1.348 28 Q CA 0.153 55.919 55.803 -0.062 0.000 0.990 28 Q CB 0.167 28.846 28.738 -0.098 0.000 1.570 28 Q HN 0.416 nan 8.270 nan 0.000 0.575 29 T N -0.011 114.480 114.554 -0.105 0.000 2.900 29 T HA 0.453 4.802 4.350 -0.002 0.000 0.303 29 T C 0.652 175.216 174.700 -0.227 0.000 1.142 29 T CA 0.069 62.047 62.100 -0.203 0.000 1.007 29 T CB 1.238 69.891 68.868 -0.358 0.000 1.156 29 T HN 0.490 nan 8.240 nan 0.000 0.490 30 S N 2.280 117.845 115.700 -0.224 0.000 2.398 30 S HA 0.214 4.683 4.470 -0.002 0.000 0.220 30 S C 1.077 175.521 174.600 -0.259 0.000 1.046 30 S CA 0.373 58.421 58.200 -0.254 0.000 0.953 30 S CB -0.272 62.860 63.200 -0.114 0.000 0.856 30 S HN 0.689 nan 8.310 nan 0.000 0.506 31 T N 0.442 114.905 114.554 -0.151 0.000 2.938 31 T HA 0.703 5.052 4.350 -0.002 0.000 0.285 31 T C -1.782 172.713 174.700 -0.340 0.000 1.028 31 T CA -0.776 61.323 62.100 -0.001 0.000 1.005 31 T CB 0.755 69.700 68.868 0.128 0.000 1.157 31 T HN 0.213 nan 8.240 nan 0.000 0.550 32 F N 0.340 120.253 119.950 -0.062 0.000 2.576 32 F HA 0.514 5.041 4.527 -0.001 0.000 0.313 32 F C 0.167 175.804 175.800 -0.273 0.000 1.078 32 F CA -0.863 57.075 58.000 -0.104 0.000 0.921 32 F CB 1.281 40.261 39.000 -0.033 0.000 1.232 32 F HN 0.509 nan 8.300 nan 0.000 0.459 33 C N 2.444 121.750 119.300 0.009 0.000 2.536 33 C HA 0.503 4.962 4.460 -0.002 0.000 0.396 33 C C -0.310 174.694 174.990 0.023 0.000 1.279 33 C CA -0.731 58.248 59.018 -0.066 0.000 2.148 33 C CB -0.687 27.071 27.740 0.029 0.000 2.584 33 C HN 0.388 nan 8.230 nan 0.000 0.579 34 F N 1.642 121.666 119.950 0.123 0.000 2.422 34 F HA 0.271 4.798 4.527 -0.001 0.000 0.333 34 F C 1.372 177.218 175.800 0.078 0.000 1.095 34 F CA -0.750 57.310 58.000 0.100 0.000 1.038 34 F CB 0.492 39.554 39.000 0.102 0.000 1.156 34 F HN 0.575 nan 8.300 nan 0.000 0.483 35 D N 0.358 120.921 120.400 0.271 0.000 2.219 35 D HA -0.046 4.593 4.640 -0.002 0.000 0.205 35 D C 0.521 176.898 176.300 0.128 0.000 0.970 35 D CA 1.220 55.315 54.000 0.157 0.000 0.851 35 D CB 0.243 41.112 40.800 0.114 0.000 0.943 35 D HN 0.441 nan 8.370 nan 0.000 0.488 36 S N -2.643 113.136 115.700 0.132 0.000 2.578 36 S HA 0.155 4.624 4.470 -0.002 0.000 0.272 36 S C 0.695 175.328 174.600 0.055 0.000 1.145 36 S CA -0.095 58.154 58.200 0.081 0.000 0.835 36 S CB 1.463 64.689 63.200 0.043 0.000 1.104 36 S HN -0.064 nan 8.310 nan 0.000 0.458 37 T N -0.101 114.477 114.554 0.039 0.000 2.833 37 T HA -0.172 4.177 4.350 -0.002 0.000 0.269 37 T C 1.612 176.275 174.700 -0.061 0.000 1.054 37 T CA 2.326 64.428 62.100 0.003 0.000 1.135 37 T CB -0.541 68.339 68.868 0.020 0.000 0.869 37 T HN 0.611 nan 8.240 nan 0.000 0.466 38 Q N 0.751 120.525 119.800 -0.043 0.000 2.050 38 Q HA -0.080 4.259 4.340 -0.002 0.000 0.202 38 Q C 2.447 178.391 176.000 -0.094 0.000 0.980 38 Q CA 1.878 57.648 55.803 -0.055 0.000 0.840 38 Q CB -0.684 28.037 28.738 -0.028 0.000 0.898 38 Q HN 0.634 nan 8.270 nan 0.000 0.424 39 Q N -0.805 118.942 119.800 -0.089 0.000 2.135 39 Q HA -0.129 4.210 4.340 -0.002 0.000 0.204 39 Q C 1.755 177.583 176.000 -0.285 0.000 0.981 39 Q CA 1.778 57.514 55.803 -0.111 0.000 0.856 39 Q CB -0.460 28.262 28.738 -0.026 0.000 0.902 39 Q HN 0.515 nan 8.270 nan 0.000 0.425 40 G N 0.302 108.771 108.800 -0.552 0.000 2.394 40 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.214 40 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.214 40 G C 1.554 176.161 174.900 -0.487 0.000 1.176 40 G CA 1.138 45.465 45.100 -1.289 0.000 0.786 40 G HN 0.501 nan 8.290 nan 0.000 0.533 41 A N 1.333 124.013 122.820 -0.233 0.000 1.892 41 A HA -0.129 4.190 4.320 -0.002 0.000 0.218 41 A C 2.095 179.670 177.584 -0.016 0.000 1.188 41 A CA 2.304 54.304 52.037 -0.062 0.000 0.631 41 A CB -0.604 18.357 19.000 -0.064 0.000 0.822 41 A HN 0.292 nan 8.150 nan 0.000 0.447 42 D N 0.004 120.361 120.400 -0.071 0.000 2.104 42 D HA -0.145 4.494 4.640 -0.002 0.000 0.194 42 D C 1.927 178.193 176.300 -0.056 0.000 0.994 42 D CA 1.173 55.142 54.000 -0.052 0.000 0.830 42 D CB -0.419 40.343 40.800 -0.063 0.000 0.959 42 D HN 0.464 nan 8.370 nan 0.000 0.452 43 L N -0.538 120.613 121.223 -0.120 0.000 2.046 43 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 43 L C 2.368 179.150 176.870 -0.147 0.000 1.077 43 L CA 0.798 55.544 54.840 -0.157 0.000 0.747 43 L CB -0.401 41.531 42.059 -0.211 0.000 0.896 43 L HN -0.008 nan 8.230 nan 0.000 0.432 44 F N -0.595 119.302 119.950 -0.089 0.000 2.269 44 F HA -0.219 4.307 4.527 -0.002 0.000 0.301 44 F C 2.418 178.204 175.800 -0.023 0.000 1.082 44 F CA 1.187 59.164 58.000 -0.037 0.000 1.360 44 F CB -0.231 38.745 39.000 -0.040 0.000 1.041 44 F HN 0.042 nan 8.300 nan 0.000 0.512 45 M N -0.951 118.722 119.600 0.122 0.000 2.595 45 M HA 0.157 4.636 4.480 -0.002 0.000 0.248 45 M C 1.486 177.805 176.300 0.031 0.000 1.119 45 M CA 0.936 56.276 55.300 0.068 0.000 1.079 45 M CB -0.121 32.500 32.600 0.035 0.000 1.472 45 M HN 0.256 nan 8.290 nan 0.000 0.501 46 G N 1.997 110.797 108.800 -0.000 0.000 2.137 46 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.237 46 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.237 46 G C -0.038 174.840 174.900 -0.036 0.000 1.002 46 G CA 0.097 45.181 45.100 -0.026 0.000 0.702 46 G HN 0.457 nan 8.290 nan 0.000 0.515 47 K N 0.374 120.750 120.400 -0.039 0.000 2.265 47 K HA 0.600 4.919 4.320 -0.002 0.000 0.267 47 K C 0.764 177.331 176.600 -0.056 0.000 0.994 47 K CA 0.428 56.692 56.287 -0.039 0.000 0.860 47 K CB 0.898 33.381 32.500 -0.027 0.000 1.099 47 K HN 1.652 nan 8.250 nan 0.000 0.448 48 G N 2.434 111.202 108.800 -0.054 0.000 2.655 48 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.680 48 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.680 48 G C -1.468 173.383 174.900 -0.080 0.000 1.302 48 G CA -0.826 44.240 45.100 -0.057 0.000 0.872 48 G HN 0.542 nan 8.290 nan 0.000 0.540 49 E N -0.084 120.071 120.200 -0.075 0.000 2.171 49 E HA 0.765 5.114 4.350 -0.002 0.000 0.271 49 E C 0.671 177.202 176.600 -0.116 0.000 0.916 49 E CA 0.849 57.188 56.400 -0.103 0.000 0.774 49 E CB 1.318 30.979 29.700 -0.065 0.000 1.128 49 E HN 2.035 nan 8.360 nan 0.000 0.403 50 G N 1.852 110.516 108.800 -0.227 0.000 2.369 50 G HA2 0.153 4.112 3.960 -0.002 0.000 0.293 50 G HA3 0.153 4.112 3.960 -0.002 0.000 0.293 50 G C -1.658 172.922 174.900 -0.533 0.000 1.301 50 G CA -0.979 43.981 45.100 -0.234 0.000 0.913 50 G HN 0.509 nan 8.290 nan 0.000 0.540 51 H N -1.438 117.438 119.070 -0.323 0.000 2.747 51 H HA 0.747 5.302 4.556 -0.002 0.000 0.371 51 H C 0.984 176.100 175.328 -0.354 0.000 1.161 51 H CA -0.631 55.049 56.048 -0.614 0.000 1.167 51 H CB 2.171 31.035 29.762 -1.496 0.000 1.732 51 H HN 0.365 nan 8.280 nan 0.000 0.544 52 I N -0.197 120.292 120.570 -0.135 0.000 3.673 52 I HA 0.171 4.340 4.170 -0.002 0.000 0.281 52 I C -0.885 175.461 176.117 0.380 0.000 1.182 52 I CA 0.083 61.455 61.300 0.121 0.000 1.391 52 I CB 0.826 38.765 38.000 -0.101 0.000 1.383 52 I HN 0.361 nan 8.210 nan 0.000 0.456 53 Y N -0.289 120.133 120.300 0.204 0.000 2.457 53 Y HA 0.198 4.746 4.550 -0.002 0.000 0.322 53 Y C 0.641 176.667 175.900 0.211 0.000 1.218 53 Y CA -1.040 57.208 58.100 0.247 0.000 1.116 53 Y CB 1.428 39.962 38.460 0.122 0.000 1.335 53 Y HN -0.163 nan 8.280 nan 0.000 0.452 54 S N 3.255 118.836 115.700 -0.199 0.000 2.399 54 S HA -0.152 4.317 4.470 -0.002 0.000 0.231 54 S C 1.906 176.436 174.600 -0.118 0.000 1.022 54 S CA 1.554 59.698 58.200 -0.093 0.000 0.983 54 S CB -0.155 62.960 63.200 -0.141 0.000 0.803 54 S HN 0.724 nan 8.310 nan 0.000 0.480 55 R N 0.912 121.294 120.500 -0.197 0.000 2.105 55 R HA -0.050 4.289 4.340 -0.002 0.000 0.239 55 R C 1.868 178.190 176.300 0.037 0.000 1.135 55 R CA 1.207 57.304 56.100 -0.005 0.000 0.967 55 R CB -0.258 30.128 30.300 0.143 0.000 0.861 55 R HN 0.381 nan 8.270 nan 0.000 0.442 56 L N -1.504 119.772 121.223 0.089 0.000 2.162 56 L HA 0.231 4.570 4.340 -0.002 0.000 0.205 56 L C 0.872 177.735 176.870 -0.012 0.000 1.086 56 L CA 0.490 55.349 54.840 0.030 0.000 0.778 56 L CB 0.203 42.278 42.059 0.026 0.000 0.928 56 L HN 0.332 nan 8.230 nan 0.000 0.446 57 G N 0.147 108.953 108.800 0.010 0.000 2.405 57 G HA2 0.118 4.077 3.960 -0.002 0.000 0.312 57 G HA3 0.118 4.077 3.960 -0.002 0.000 0.312 57 G C -1.985 172.961 174.900 0.077 0.000 1.579 57 G CA -0.565 44.547 45.100 0.021 0.000 0.933 57 G HN -0.064 nan 8.290 nan 0.000 0.628 58 N N 2.957 121.678 118.700 0.035 0.000 2.314 58 N HA 0.488 5.227 4.740 -0.002 0.000 0.294 58 N C -1.971 173.479 175.510 -0.101 0.000 1.029 58 N CA -2.004 51.046 53.050 -0.001 0.000 0.845 58 N CB 3.506 42.026 38.487 0.056 0.000 1.321 58 N HN 0.045 nan 8.380 nan 0.000 0.481 59 P HA -0.046 nan 4.420 nan 0.000 0.216 59 P C 0.991 178.268 177.300 -0.039 0.000 1.150 59 P CA 1.498 64.410 63.100 -0.314 0.000 0.837 59 P CB 0.296 31.529 31.700 -0.779 0.000 0.786 60 T N -0.909 113.746 114.554 0.168 0.000 2.777 60 T HA -0.068 4.281 4.350 -0.002 0.000 0.266 60 T C 1.834 176.589 174.700 0.091 0.000 1.040 60 T CA 1.142 63.389 62.100 0.244 0.000 1.141 60 T CB -0.950 68.143 68.868 0.376 0.000 0.868 60 T HN -0.107 nan 8.240 nan 0.000 0.444 61 V N 1.705 121.668 119.914 0.081 0.000 2.307 61 V HA -0.169 3.950 4.120 -0.002 0.000 0.245 61 V C 2.460 178.592 176.094 0.063 0.000 1.045 61 V CA 1.642 63.995 62.300 0.088 0.000 1.024 61 V CB -0.699 31.155 31.823 0.050 0.000 0.651 61 V HN 0.524 nan 8.190 nan 0.000 0.449 62 E N -0.288 119.908 120.200 -0.008 0.000 2.097 62 E HA -0.299 4.050 4.350 -0.002 0.000 0.196 62 E C 2.362 178.896 176.600 -0.110 0.000 1.000 62 E CA 1.415 57.785 56.400 -0.049 0.000 0.804 62 E CB -0.215 29.467 29.700 -0.030 0.000 0.740 62 E HN 0.544 nan 8.360 nan 0.000 0.454 63 Q N -0.037 119.641 119.800 -0.202 0.000 2.096 63 Q HA -0.195 4.144 4.340 -0.002 0.000 0.204 63 Q C 2.056 177.985 176.000 -0.118 0.000 0.982 63 Q CA 1.354 56.988 55.803 -0.281 0.000 0.850 63 Q CB -0.213 28.176 28.738 -0.581 0.000 0.901 63 Q HN 0.335 nan 8.270 nan 0.000 0.422 64 F N 1.471 121.336 119.950 -0.142 0.000 2.134 64 F HA -0.177 4.349 4.527 -0.002 0.000 0.299 64 F C 1.974 177.732 175.800 -0.069 0.000 1.097 64 F CA 1.484 59.430 58.000 -0.089 0.000 1.264 64 F CB 0.101 39.068 39.000 -0.054 0.000 1.001 64 F HN 0.098 nan 8.300 nan 0.000 0.479 65 E N 0.228 120.301 120.200 -0.212 0.000 2.085 65 E HA -0.244 4.105 4.350 -0.002 0.000 0.194 65 E C 2.045 178.489 176.600 -0.260 0.000 0.994 65 E CA 1.705 57.945 56.400 -0.267 0.000 0.801 65 E CB -0.245 29.392 29.700 -0.105 0.000 0.743 65 E HN 0.595 nan 8.360 nan 0.000 0.453 66 E N 0.347 120.430 120.200 -0.195 0.000 2.085 66 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 66 E C 2.115 178.607 176.600 -0.179 0.000 0.994 66 E CA 1.110 57.416 56.400 -0.157 0.000 0.801 66 E CB -0.103 29.519 29.700 -0.130 0.000 0.743 66 E HN 0.295 nan 8.360 nan 0.000 0.453 67 M N 0.304 119.767 119.600 -0.229 0.000 2.080 67 M HA -0.185 4.294 4.480 -0.002 0.000 0.260 67 M C 2.460 178.610 176.300 -0.249 0.000 1.068 67 M CA 1.289 56.460 55.300 -0.215 0.000 1.109 67 M CB -0.277 32.201 32.600 -0.203 0.000 1.342 67 M HN 0.020 nan 8.290 nan 0.000 0.405 68 V N -0.389 119.287 119.914 -0.397 0.000 2.295 68 V HA -0.315 3.804 4.120 -0.002 0.000 0.246 68 V C 2.476 178.467 176.094 -0.171 0.000 1.049 68 V CA 1.893 63.998 62.300 -0.324 0.000 1.024 68 V CB -0.760 30.794 31.823 -0.448 0.000 0.648 68 V HN 0.708 nan 8.190 nan 0.000 0.447 69 C N 1.033 120.241 119.300 -0.154 0.000 2.413 69 C HA -0.165 4.294 4.460 -0.002 0.000 0.277 69 C C 3.345 178.295 174.990 -0.066 0.000 1.265 69 C CA 1.674 60.642 59.018 -0.083 0.000 1.752 69 C CB -1.138 26.556 27.740 -0.076 0.000 1.998 69 C HN 0.777 nan 8.230 nan 0.000 0.489 70 S N 0.991 116.642 115.700 -0.082 0.000 2.406 70 S HA -0.072 4.397 4.470 -0.002 0.000 0.228 70 S C 1.479 176.047 174.600 -0.053 0.000 1.020 70 S CA 1.692 59.856 58.200 -0.061 0.000 0.965 70 S CB -0.729 62.435 63.200 -0.061 0.000 0.798 70 S HN 0.669 nan 8.310 nan 0.000 0.488 71 I N 1.394 121.923 120.570 -0.069 0.000 2.500 71 I HA 0.091 4.260 4.170 -0.002 0.000 0.252 71 I C 2.508 178.606 176.117 -0.033 0.000 1.142 71 I CA 0.839 62.105 61.300 -0.057 0.000 1.451 71 I CB -0.427 37.524 38.000 -0.082 0.000 1.093 71 I HN 0.122 nan 8.210 nan 0.000 0.430 72 E N 1.420 121.605 120.200 -0.025 0.000 2.216 72 E HA 0.021 4.370 4.350 -0.002 0.000 0.192 72 E C 1.653 178.258 176.600 0.009 0.000 0.988 72 E CA 0.943 57.349 56.400 0.011 0.000 0.834 72 E CB -0.118 29.602 29.700 0.032 0.000 0.772 72 E HN 0.562 nan 8.360 nan 0.000 0.479 73 G N 1.514 110.311 108.800 -0.005 0.000 2.182 73 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.248 73 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.248 73 G C 0.284 175.185 174.900 0.001 0.000 1.042 73 G CA 0.355 45.453 45.100 -0.003 0.000 0.775 73 G HN 0.498 nan 8.290 nan 0.000 0.501 74 A N -0.726 122.094 122.820 0.001 0.000 2.252 74 A HA 0.957 5.276 4.320 -0.002 0.000 0.305 74 A C 1.576 179.162 177.584 0.003 0.000 1.097 74 A CA 0.530 52.572 52.037 0.009 0.000 0.849 74 A CB 0.808 19.820 19.000 0.019 0.000 1.142 74 A HN 1.658 nan 8.150 nan 0.000 0.499 75 A N -0.485 122.342 122.820 0.011 0.000 2.016 75 A HA 0.481 4.800 4.320 -0.002 0.000 0.217 75 A C 1.102 178.691 177.584 0.008 0.000 1.162 75 A CA 1.542 53.584 52.037 0.009 0.000 0.662 75 A CB -0.459 18.550 19.000 0.016 0.000 0.812 75 A HN 2.195 nan 8.150 nan 0.000 0.450 76 G N -2.603 106.207 108.800 0.017 0.000 2.466 76 G HA2 0.488 4.447 3.960 -0.002 0.000 0.291 76 G HA3 0.488 4.447 3.960 -0.002 0.000 0.291 76 G C -1.265 173.649 174.900 0.025 0.000 1.460 76 G CA 0.052 45.158 45.100 0.010 0.000 0.791 76 G HN 0.290 nan 8.290 nan 0.000 0.505 77 S N -1.226 114.478 115.700 0.006 0.000 2.548 77 S HA 0.885 5.354 4.470 -0.002 0.000 0.286 77 S C -0.288 174.321 174.600 0.015 0.000 1.098 77 S CA -0.084 58.130 58.200 0.023 0.000 0.930 77 S CB 1.871 65.047 63.200 -0.040 0.000 1.070 77 S HN 1.708 nan 8.310 nan 0.000 0.480 78 A N 1.355 124.213 122.820 0.063 0.000 2.356 78 A HA 0.860 5.179 4.320 -0.002 0.000 0.310 78 A C -0.294 177.199 177.584 -0.152 0.000 1.075 78 A CA -0.683 51.302 52.037 -0.085 0.000 0.746 78 A CB 0.962 19.905 19.000 -0.095 0.000 1.221 78 A HN 1.029 nan 8.150 nan 0.000 0.443 79 A N 1.619 124.301 122.820 -0.230 0.000 2.304 79 A HA 0.881 5.200 4.320 -0.002 0.000 0.301 79 A C -0.802 176.540 177.584 -0.403 0.000 1.132 79 A CA -0.147 51.859 52.037 -0.052 0.000 0.819 79 A CB 0.179 19.277 19.000 0.163 0.000 1.094 79 A HN 0.756 nan 8.150 nan 0.000 0.492 80 F N -0.538 119.496 119.950 0.140 0.000 2.629 80 F HA 0.523 5.049 4.527 -0.002 0.000 0.316 80 F C 1.500 177.345 175.800 0.075 0.000 1.081 80 F CA -0.021 58.041 58.000 0.104 0.000 0.954 80 F CB 1.931 41.001 39.000 0.117 0.000 1.337 80 F HN 0.628 nan 8.300 nan 0.000 0.474 81 G N -0.126 108.823 108.800 0.248 0.000 2.535 81 G HA2 0.219 4.178 3.960 -0.002 0.000 0.218 81 G HA3 0.219 4.178 3.960 -0.002 0.000 0.218 81 G C -0.091 174.888 174.900 0.132 0.000 1.122 81 G CA 1.013 46.199 45.100 0.143 0.000 0.769 81 G HN 0.660 nan 8.290 nan 0.000 0.549 82 S N -3.708 112.097 115.700 0.175 0.000 2.595 82 S HA 0.506 4.975 4.470 -0.002 0.000 0.270 82 S C 1.041 175.713 174.600 0.122 0.000 1.145 82 S CA 0.173 58.443 58.200 0.117 0.000 0.825 82 S CB 1.011 64.260 63.200 0.082 0.000 1.107 82 S HN 0.449 nan 8.310 nan 0.000 0.461 83 G N 0.804 109.654 108.800 0.083 0.000 2.469 83 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.220 83 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.220 83 G C 1.120 176.034 174.900 0.023 0.000 1.136 83 G CA 1.335 46.472 45.100 0.061 0.000 0.759 83 G HN 0.550 nan 8.290 nan 0.000 0.562 84 M N 1.035 120.656 119.600 0.034 0.000 2.175 84 M HA 0.046 4.525 4.480 -0.002 0.000 0.264 84 M C 2.812 179.098 176.300 -0.024 0.000 1.063 84 M CA 1.056 56.370 55.300 0.024 0.000 1.119 84 M CB -1.686 30.950 32.600 0.060 0.000 1.377 84 M HN 0.258 nan 8.290 nan 0.000 0.415 85 G N -0.115 108.679 108.800 -0.011 0.000 2.418 85 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.217 85 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.217 85 G C 1.665 176.259 174.900 -0.510 0.000 1.158 85 G CA 1.223 46.292 45.100 -0.053 0.000 0.771 85 G HN 0.542 nan 8.290 nan 0.000 0.545 86 A N 0.597 123.070 122.820 -0.577 0.000 1.898 86 A HA 0.100 4.419 4.320 -0.002 0.000 0.216 86 A C 2.398 179.737 177.584 -0.409 0.000 1.181 86 A CA 1.207 52.708 52.037 -0.893 0.000 0.620 86 A CB -0.295 18.568 19.000 -0.227 0.000 0.819 86 A HN 0.380 nan 8.150 nan 0.000 0.442 87 I N -0.568 119.913 120.570 -0.150 0.000 2.202 87 I HA -0.198 3.971 4.170 -0.002 0.000 0.242 87 I C 2.711 178.819 176.117 -0.014 0.000 1.091 87 I CA 1.312 62.616 61.300 0.007 0.000 1.368 87 I CB -0.345 37.670 38.000 0.024 0.000 1.058 87 I HN 0.210 nan 8.210 nan 0.000 0.410 88 S N 0.497 116.164 115.700 -0.054 0.000 2.359 88 S HA -0.182 4.287 4.470 -0.002 0.000 0.224 88 S C 2.137 176.635 174.600 -0.171 0.000 1.035 88 S CA 1.939 60.129 58.200 -0.016 0.000 1.018 88 S CB -0.224 63.013 63.200 0.062 0.000 0.876 88 S HN 0.401 nan 8.310 nan 0.000 0.448 89 S N 1.067 116.633 115.700 -0.224 0.000 2.453 89 S HA 0.062 4.531 4.470 -0.002 0.000 0.231 89 S C 1.778 176.223 174.600 -0.259 0.000 1.005 89 S CA 0.499 58.501 58.200 -0.330 0.000 0.949 89 S CB -0.062 63.150 63.200 0.020 0.000 0.774 89 S HN 0.404 nan 8.310 nan 0.000 0.510 90 S N 0.868 116.512 115.700 -0.092 0.000 2.548 90 S HA 0.035 4.505 4.470 -0.002 0.000 0.215 90 S C 1.910 176.658 174.600 0.247 0.000 0.976 90 S CA 0.805 59.096 58.200 0.150 0.000 0.908 90 S CB 0.089 63.392 63.200 0.172 0.000 0.781 90 S HN 0.822 nan 8.310 nan 0.000 0.519 91 T N -0.005 114.602 114.554 0.089 0.000 3.205 91 T HA 0.281 4.630 4.350 -0.002 0.000 0.238 91 T C 1.597 176.296 174.700 -0.003 0.000 0.974 91 T CA -0.140 62.034 62.100 0.122 0.000 1.246 91 T CB -0.702 68.244 68.868 0.130 0.000 1.007 91 T HN 0.177 nan 8.240 nan 0.000 0.414 92 L N 1.608 122.724 121.223 -0.178 0.000 2.456 92 L HA 0.192 4.531 4.340 -0.002 0.000 0.224 92 L C 3.005 179.598 176.870 -0.462 0.000 1.148 92 L CA 0.728 55.421 54.840 -0.244 0.000 0.825 92 L CB -0.570 41.401 42.059 -0.147 0.000 0.937 92 L HN 0.452 nan 8.230 nan 0.000 0.450 93 A N -0.477 121.909 122.820 -0.724 0.000 2.066 93 A HA -0.082 4.237 4.320 -0.002 0.000 0.218 93 A C 1.764 178.930 177.584 -0.697 0.000 1.157 93 A CA 1.287 52.889 52.037 -0.725 0.000 0.670 93 A CB -0.322 18.159 19.000 -0.864 0.000 0.804 93 A HN 0.410 nan 8.150 nan 0.000 0.453 94 F N -1.201 118.709 119.950 -0.067 0.000 2.637 94 F HA 0.362 4.889 4.527 -0.001 0.000 0.284 94 F C 0.529 176.317 175.800 -0.021 0.000 1.105 94 F CA -0.396 57.590 58.000 -0.024 0.000 1.356 94 F CB 0.068 39.058 39.000 -0.017 0.000 1.096 94 F HN -0.120 nan 8.300 nan 0.000 0.616 95 L N 2.398 123.701 121.223 0.134 0.000 2.349 95 L HA 0.336 4.675 4.340 -0.002 0.000 0.275 95 L C -0.179 176.727 176.870 0.061 0.000 1.115 95 L CA -0.255 54.632 54.840 0.077 0.000 0.820 95 L CB 0.948 43.026 42.059 0.032 0.000 1.135 95 L HN 0.203 nan 8.230 nan 0.000 0.445 96 Q N 2.390 122.225 119.800 0.059 0.000 2.495 96 Q HA 0.385 4.724 4.340 -0.002 0.000 0.287 96 Q C -0.958 175.079 176.000 0.062 0.000 1.078 96 Q CA -1.181 54.657 55.803 0.059 0.000 0.793 96 Q CB 1.868 30.634 28.738 0.048 0.000 1.459 96 Q HN 0.341 nan 8.270 nan 0.000 0.422 97 K N -0.175 120.267 120.400 0.070 0.000 2.548 97 K HA -0.053 4.266 4.320 -0.002 0.000 0.277 97 K C 0.625 177.253 176.600 0.048 0.000 1.001 97 K CA 2.076 58.403 56.287 0.067 0.000 1.102 97 K CB -0.555 31.984 32.500 0.064 0.000 0.848 97 K HN 0.963 nan 8.250 nan 0.000 0.487 98 G N 3.199 112.024 108.800 0.042 0.000 2.234 98 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.235 98 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.235 98 G C -0.252 174.668 174.900 0.033 0.000 0.997 98 G CA 0.240 45.359 45.100 0.031 0.000 0.623 98 G HN 0.717 nan 8.290 nan 0.000 0.514 99 D N 0.115 120.537 120.400 0.037 0.000 2.358 99 D HA 0.567 5.206 4.640 -0.002 0.000 0.244 99 D C 0.235 176.564 176.300 0.049 0.000 1.163 99 D CA 0.162 54.182 54.000 0.034 0.000 0.945 99 D CB 1.021 41.833 40.800 0.020 0.000 1.152 99 D HN 0.451 nan 8.370 nan 0.000 0.451 100 H N -0.154 118.854 119.070 -0.103 0.000 2.572 100 H HA 0.551 5.106 4.556 -0.002 0.000 0.359 100 H C -1.643 173.559 175.328 -0.211 0.000 1.134 100 H CA -0.953 55.003 56.048 -0.152 0.000 1.187 100 H CB 1.018 30.682 29.762 -0.164 0.000 1.597 100 H HN 0.160 nan 8.280 nan 0.000 0.524 101 L N 5.710 126.503 121.223 -0.717 0.000 2.341 101 L HA 0.526 4.865 4.340 -0.002 0.000 0.278 101 L C -1.513 174.843 176.870 -0.857 0.000 1.005 101 L CA -0.430 54.001 54.840 -0.682 0.000 0.818 101 L CB 1.080 42.821 42.059 -0.530 0.000 1.259 101 L HN 0.728 nan 8.230 nan 0.000 0.418 102 I N 5.061 125.227 120.570 -0.673 0.000 2.336 102 I HA 0.702 4.871 4.170 -0.002 0.000 0.292 102 I C 0.026 176.009 176.117 -0.223 0.000 0.991 102 I CA -0.242 60.806 61.300 -0.420 0.000 1.227 102 I CB 1.555 39.349 38.000 -0.344 0.000 1.366 102 I HN 0.840 nan 8.210 nan 0.000 0.466 103 A N 4.621 127.371 122.820 -0.117 0.000 2.380 103 A HA 0.804 5.123 4.320 -0.002 0.000 0.315 103 A C 0.110 177.766 177.584 0.120 0.000 1.101 103 A CA -0.637 51.439 52.037 0.066 0.000 0.771 103 A CB 1.186 20.253 19.000 0.111 0.000 1.287 103 A HN 0.758 nan 8.150 nan 0.000 0.436 104 G N 0.300 109.214 108.800 0.189 0.000 2.474 104 G HA2 0.298 4.257 3.960 -0.002 0.000 0.233 104 G HA3 0.298 4.257 3.960 -0.002 0.000 0.233 104 G C 0.277 175.250 174.900 0.123 0.000 1.278 104 G CA 0.537 45.718 45.100 0.136 0.000 0.861 104 G HN 0.852 nan 8.290 nan 0.000 0.567 105 D N -0.663 119.785 120.400 0.080 0.000 2.347 105 D HA -0.006 4.633 4.640 -0.002 0.000 0.215 105 D C 0.854 177.190 176.300 0.060 0.000 0.976 105 D CA 0.502 54.540 54.000 0.064 0.000 0.884 105 D CB 0.082 40.908 40.800 0.042 0.000 0.915 105 D HN 0.171 nan 8.370 nan 0.000 0.526 106 T N 0.863 115.455 114.554 0.064 0.000 2.842 106 T HA 0.575 4.924 4.350 -0.002 0.000 0.308 106 T C -0.328 174.417 174.700 0.074 0.000 1.041 106 T CA -0.599 61.531 62.100 0.050 0.000 0.964 106 T CB 0.797 69.678 68.868 0.022 0.000 0.972 106 T HN 0.028 nan 8.240 nan 0.000 0.460 107 L N 1.977 123.263 121.223 0.105 0.000 2.415 107 L HA 0.532 4.871 4.340 -0.002 0.000 0.256 107 L C -0.589 176.396 176.870 0.191 0.000 1.010 107 L CA -1.623 53.289 54.840 0.120 0.000 0.826 107 L CB 1.588 43.686 42.059 0.065 0.000 1.405 107 L HN 0.498 nan 8.230 nan 0.000 0.410 108 Y N 0.922 121.243 120.300 0.034 0.000 2.987 108 Y HA -0.049 4.500 4.550 -0.002 0.000 0.339 108 Y C 1.268 177.041 175.900 -0.212 0.000 1.272 108 Y CA 0.867 58.935 58.100 -0.053 0.000 1.562 108 Y CB 1.087 39.517 38.460 -0.050 0.000 1.253 108 Y HN 0.705 nan 8.280 nan 0.000 0.604 109 G N 3.190 111.199 108.800 -1.319 0.000 2.440 109 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.218 109 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.218 109 G C 1.453 175.896 174.900 -0.763 0.000 1.154 109 G CA 1.064 45.579 45.100 -0.976 0.000 0.767 109 G HN 0.799 nan 8.290 nan 0.000 0.552 110 C N 0.526 119.198 119.300 -1.046 0.000 2.448 110 C HA 0.079 4.538 4.460 -0.002 0.000 0.280 110 C C 3.154 177.967 174.990 -0.295 0.000 1.398 110 C CA 1.234 59.977 59.018 -0.458 0.000 1.774 110 C CB -0.861 26.760 27.740 -0.198 0.000 1.888 110 C HN 0.437 nan 8.230 nan 0.000 0.519 111 T N 1.041 115.395 114.554 -0.333 0.000 2.777 111 T HA -0.116 4.233 4.350 -0.002 0.000 0.266 111 T C 1.919 176.273 174.700 -0.577 0.000 1.040 111 T CA 1.363 63.158 62.100 -0.509 0.000 1.141 111 T CB -0.258 68.333 68.868 -0.462 0.000 0.868 111 T HN 0.359 nan 8.240 nan 0.000 0.444 112 V N 1.486 121.189 119.914 -0.353 0.000 2.287 112 V HA -0.201 3.918 4.120 -0.002 0.000 0.248 112 V C 2.732 178.745 176.094 -0.135 0.000 1.053 112 V CA 2.110 64.294 62.300 -0.193 0.000 1.027 112 V CB -0.900 30.842 31.823 -0.135 0.000 0.646 112 V HN 0.513 nan 8.190 nan 0.000 0.447 113 S N -0.379 115.226 115.700 -0.158 0.000 2.368 113 S HA -0.182 4.287 4.470 -0.002 0.000 0.225 113 S C 1.948 176.571 174.600 0.037 0.000 1.030 113 S CA 1.853 60.005 58.200 -0.080 0.000 0.999 113 S CB -0.365 62.782 63.200 -0.089 0.000 0.844 113 S HN 0.420 nan 8.310 nan 0.000 0.459 114 L N 0.941 122.192 121.223 0.047 0.000 2.012 114 L HA 0.037 4.376 4.340 -0.002 0.000 0.210 114 L C 2.020 179.062 176.870 0.288 0.000 1.073 114 L CA 2.022 56.993 54.840 0.218 0.000 0.748 114 L CB -0.931 41.139 42.059 0.019 0.000 0.891 114 L HN 0.503 nan 8.230 nan 0.000 0.431 115 F N -1.851 118.087 119.950 -0.020 0.000 2.367 115 F HA -0.139 4.387 4.527 -0.002 0.000 0.298 115 F C 2.204 177.961 175.800 -0.071 0.000 1.094 115 F CA 0.819 58.779 58.000 -0.067 0.000 1.409 115 F CB -0.101 38.826 39.000 -0.122 0.000 1.064 115 F HN 0.121 nan 8.300 nan 0.000 0.528 116 T N -2.304 112.324 114.554 0.123 0.000 3.033 116 T HA -0.091 4.258 4.350 -0.002 0.000 0.248 116 T C 1.410 176.070 174.700 -0.066 0.000 1.040 116 T CA 0.827 62.937 62.100 0.017 0.000 1.133 116 T CB -0.037 68.834 68.868 0.004 0.000 0.895 116 T HN 0.260 nan 8.240 nan 0.000 0.465 117 H N -1.251 117.677 119.070 -0.238 0.000 2.379 117 H HA 0.155 4.710 4.556 -0.002 0.000 0.308 117 H C 1.673 176.666 175.328 -0.558 0.000 1.047 117 H CA 1.154 56.910 56.048 -0.487 0.000 1.371 117 H CB 0.022 29.339 29.762 -0.742 0.000 1.449 117 H HN 0.351 nan 8.280 nan 0.000 0.564 118 W N 0.542 121.762 121.300 -0.133 0.000 2.488 118 W HA 0.053 4.712 4.660 -0.001 0.000 0.304 118 W C 2.166 178.366 176.519 -0.533 0.000 1.175 118 W CA 0.304 57.423 57.345 -0.377 0.000 1.365 118 W CB -0.300 29.064 29.460 -0.158 0.000 1.131 118 W HN 0.092 nan 8.180 nan 0.000 0.520 119 L N 0.312 121.539 121.223 0.007 0.000 2.013 119 L HA -0.190 4.149 4.340 -0.002 0.000 0.212 119 L C -0.489 176.333 176.870 -0.080 0.000 1.073 119 L CA 1.577 56.429 54.840 0.020 0.000 0.753 119 L CB -2.448 39.641 42.059 0.050 0.000 0.890 119 L HN -0.054 nan 8.230 nan 0.000 0.432 120 P HA -0.120 nan 4.420 nan 0.000 0.220 120 P C 1.417 178.623 177.300 -0.157 0.000 1.148 120 P CA 1.214 64.240 63.100 -0.124 0.000 0.803 120 P CB -0.060 31.553 31.700 -0.144 0.000 0.782 121 R N -1.444 118.867 120.500 -0.314 0.000 2.189 121 R HA 0.035 4.374 4.340 -0.002 0.000 0.218 121 R C 1.382 177.639 176.300 -0.073 0.000 1.074 121 R CA 0.899 56.823 56.100 -0.292 0.000 0.991 121 R CB -0.505 29.514 30.300 -0.467 0.000 0.883 121 R HN 0.306 nan 8.270 nan 0.000 0.457 122 F N -0.244 119.741 119.950 0.057 0.000 2.692 122 F HA 0.243 4.769 4.527 -0.002 0.000 0.303 122 F C 1.369 177.190 175.800 0.034 0.000 1.114 122 F CA -0.145 57.892 58.000 0.061 0.000 1.361 122 F CB 0.739 39.791 39.000 0.086 0.000 1.063 122 F HN 0.140 nan 8.300 nan 0.000 0.550 123 G N 1.678 110.560 108.800 0.137 0.000 2.155 123 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.257 123 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.257 123 G C 0.083 175.023 174.900 0.067 0.000 0.983 123 G CA -0.222 44.926 45.100 0.081 0.000 0.676 123 G HN 0.380 nan 8.290 nan 0.000 0.528 124 I N 1.140 121.753 120.570 0.072 0.000 2.371 124 I HA 0.288 4.457 4.170 -0.002 0.000 0.290 124 I C 0.580 176.699 176.117 0.004 0.000 1.028 124 I CA -0.481 60.841 61.300 0.037 0.000 1.345 124 I CB 0.903 38.926 38.000 0.037 0.000 1.407 124 I HN 0.137 nan 8.210 nan 0.000 0.501 125 E N 5.469 125.682 120.200 0.022 0.000 2.289 125 E HA 0.420 4.769 4.350 -0.002 0.000 0.278 125 E C -1.034 175.589 176.600 0.039 0.000 1.032 125 E CA -0.437 55.994 56.400 0.053 0.000 0.854 125 E CB 1.686 31.447 29.700 0.101 0.000 1.046 125 E HN 0.276 nan 8.360 nan 0.000 0.409 126 V N 3.452 123.365 119.914 -0.001 0.000 2.638 126 V HA 0.266 4.385 4.120 -0.002 0.000 0.306 126 V C -0.723 175.357 176.094 -0.023 0.000 1.052 126 V CA -0.914 61.324 62.300 -0.103 0.000 0.885 126 V CB 2.102 33.845 31.823 -0.134 0.000 0.999 126 V HN 0.665 nan 8.190 nan 0.000 0.424 127 D N 4.160 124.529 120.400 -0.051 0.000 2.502 127 D HA 0.473 5.112 4.640 -0.002 0.000 0.249 127 D C -0.665 175.622 176.300 -0.022 0.000 1.092 127 D CA -0.285 53.722 54.000 0.012 0.000 0.839 127 D CB 2.663 43.528 40.800 0.107 0.000 1.264 127 D HN 0.324 nan 8.370 nan 0.000 0.511 128 L N 3.231 124.461 121.223 0.011 0.000 2.281 128 L HA 0.412 4.751 4.340 -0.002 0.000 0.285 128 L C -0.114 176.776 176.870 0.032 0.000 1.074 128 L CA -0.384 54.476 54.840 0.033 0.000 0.817 128 L CB 0.715 42.803 42.059 0.049 0.000 1.168 128 L HN 0.165 nan 8.230 nan 0.000 0.434 129 I N 2.124 122.717 120.570 0.037 0.000 2.828 129 I HA 0.181 4.350 4.170 -0.002 0.000 0.302 129 I C -0.255 175.888 176.117 0.043 0.000 1.101 129 I CA -0.705 60.618 61.300 0.038 0.000 1.031 129 I CB 2.153 40.176 38.000 0.039 0.000 1.231 129 I HN 0.475 nan 8.210 nan 0.000 0.427 130 D N 2.795 123.217 120.400 0.038 0.000 2.367 130 D HA 0.045 4.684 4.640 -0.002 0.000 0.255 130 D C 1.222 177.546 176.300 0.040 0.000 1.300 130 D CA 0.100 54.121 54.000 0.035 0.000 0.959 130 D CB 0.577 41.392 40.800 0.024 0.000 1.064 130 D HN 0.629 nan 8.370 nan 0.000 0.509 131 T N -0.436 114.146 114.554 0.046 0.000 3.160 131 T HA -0.099 4.250 4.350 -0.002 0.000 0.257 131 T C 1.657 176.381 174.700 0.040 0.000 1.147 131 T CA 0.504 62.633 62.100 0.049 0.000 1.064 131 T CB -0.303 68.598 68.868 0.055 0.000 0.949 131 T HN 0.249 nan 8.240 nan 0.000 0.526 132 S N 0.279 115.998 115.700 0.032 0.000 2.561 132 S HA 0.029 4.498 4.470 -0.002 0.000 0.225 132 S C 0.359 174.969 174.600 0.016 0.000 0.977 132 S CA -0.077 58.137 58.200 0.022 0.000 0.926 132 S CB -0.273 62.933 63.200 0.010 0.000 0.769 132 S HN 0.492 nan 8.310 nan 0.000 0.533 133 D N 0.766 121.179 120.400 0.022 0.000 2.462 133 D HA 0.352 4.991 4.640 -0.002 0.000 0.245 133 D C 0.962 177.281 176.300 0.031 0.000 1.122 133 D CA -0.642 53.370 54.000 0.020 0.000 0.864 133 D CB 1.681 42.491 40.800 0.016 0.000 1.098 133 D HN -0.073 nan 8.370 nan 0.000 0.541 134 V N 3.779 123.709 119.914 0.026 0.000 2.453 134 V HA -0.210 3.909 4.120 -0.002 0.000 0.252 134 V C 2.123 178.240 176.094 0.038 0.000 1.068 134 V CA 1.480 63.799 62.300 0.031 0.000 1.070 134 V CB -0.282 31.546 31.823 0.009 0.000 0.664 134 V HN 0.553 nan 8.190 nan 0.000 0.461 135 E N 0.303 120.519 120.200 0.026 0.000 2.110 135 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 135 E C 2.227 178.856 176.600 0.048 0.000 0.988 135 E CA 1.046 57.462 56.400 0.027 0.000 0.804 135 E CB -0.243 29.466 29.700 0.015 0.000 0.745 135 E HN 0.609 nan 8.360 nan 0.000 0.458 136 K N 0.398 120.829 120.400 0.050 0.000 2.148 136 K HA -0.038 4.281 4.320 -0.002 0.000 0.204 136 K C 2.183 178.841 176.600 0.097 0.000 1.050 136 K CA 0.734 57.057 56.287 0.061 0.000 0.942 136 K CB 0.057 32.586 32.500 0.047 0.000 0.724 136 K HN -0.053 nan 8.250 nan 0.000 0.446 137 V N 1.870 121.854 119.914 0.118 0.000 2.358 137 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 137 V C 2.015 178.294 176.094 0.308 0.000 1.047 137 V CA 1.640 64.056 62.300 0.194 0.000 1.035 137 V CB -0.338 31.604 31.823 0.198 0.000 0.658 137 V HN 0.275 nan 8.190 nan 0.000 0.452 138 K N 0.526 121.048 120.400 0.203 0.000 2.057 138 K HA -0.108 4.211 4.320 -0.002 0.000 0.207 138 K C 2.282 178.998 176.600 0.192 0.000 1.049 138 K CA 1.499 57.887 56.287 0.168 0.000 0.931 138 K CB -0.430 32.084 32.500 0.023 0.000 0.714 138 K HN 0.457 nan 8.250 nan 0.000 0.440 139 A N 1.314 124.213 122.820 0.132 0.000 2.019 139 A HA -0.055 4.264 4.320 -0.002 0.000 0.219 139 A C 2.176 179.837 177.584 0.128 0.000 1.164 139 A CA 1.660 53.760 52.037 0.105 0.000 0.644 139 A CB -0.399 18.640 19.000 0.066 0.000 0.805 139 A HN 0.331 nan 8.150 nan 0.000 0.449 140 A N -2.180 120.738 122.820 0.163 0.000 2.218 140 A HA 0.149 4.468 4.320 -0.002 0.000 0.209 140 A C 0.764 178.459 177.584 0.185 0.000 1.168 140 A CA -0.427 51.696 52.037 0.143 0.000 0.804 140 A CB -0.281 18.794 19.000 0.125 0.000 0.834 140 A HN 0.650 nan 8.150 nan 0.000 0.482 141 W N 1.711 123.048 121.300 0.061 0.000 2.190 141 W HA 0.346 5.005 4.660 -0.001 0.000 0.330 141 W C -0.366 176.161 176.519 0.014 0.000 1.299 141 W CA 0.508 57.895 57.345 0.070 0.000 1.215 141 W CB 0.516 30.000 29.460 0.041 0.000 1.147 141 W HN 0.103 nan 8.180 nan 0.000 0.563 142 K N 4.034 124.509 120.400 0.126 0.000 2.480 142 K HA 0.256 4.575 4.320 -0.002 0.000 0.258 142 K C -1.879 174.810 176.600 0.148 0.000 0.990 142 K CA -1.602 54.715 56.287 0.050 0.000 0.857 142 K CB 1.834 34.206 32.500 -0.214 0.000 1.384 142 K HN -0.014 nan 8.250 nan 0.000 0.446 143 P HA -0.156 nan 4.420 nan 0.000 0.222 143 P C 0.343 177.702 177.300 0.097 0.000 1.147 143 P CA 1.268 64.437 63.100 0.115 0.000 0.790 143 P CB 0.084 31.820 31.700 0.061 0.000 0.780 144 N N -2.182 116.546 118.700 0.046 0.000 2.235 144 N HA 0.012 4.751 4.740 -0.002 0.000 0.209 144 N C -0.390 175.146 175.510 0.044 0.000 1.122 144 N CA 0.181 53.255 53.050 0.041 0.000 0.845 144 N CB -0.948 37.551 38.487 0.019 0.000 1.004 144 N HN -0.111 nan 8.380 nan 0.000 0.499 145 T N 1.648 116.211 114.554 0.015 0.000 2.817 145 T HA 0.121 4.470 4.350 -0.002 0.000 0.295 145 T C 0.904 175.536 174.700 -0.114 0.000 0.958 145 T CA 0.020 62.038 62.100 -0.137 0.000 1.157 145 T CB 1.254 69.707 68.868 -0.693 0.000 0.898 145 T HN 0.053 nan 8.240 nan 0.000 0.536 146 K N 2.023 122.340 120.400 -0.139 0.000 2.412 146 K HA 0.349 4.668 4.320 -0.002 0.000 0.202 146 K C 0.156 176.698 176.600 -0.096 0.000 1.102 146 K CA 0.160 56.409 56.287 -0.062 0.000 1.027 146 K CB 0.680 33.165 32.500 -0.025 0.000 0.931 146 K HN 0.648 nan 8.250 nan 0.000 0.557 147 M N 0.473 119.954 119.600 -0.198 0.000 2.414 147 M HA 0.270 4.749 4.480 -0.002 0.000 0.287 147 M C -1.892 174.259 176.300 -0.247 0.000 1.181 147 M CA -0.585 54.613 55.300 -0.170 0.000 0.933 147 M CB 2.151 34.672 32.600 -0.132 0.000 1.732 147 M HN -0.289 nan 8.290 nan 0.000 0.486 148 V N 4.012 123.842 119.914 -0.140 0.000 2.495 148 V HA 0.482 4.601 4.120 -0.002 0.000 0.298 148 V C -1.587 174.511 176.094 0.006 0.000 1.031 148 V CA -0.546 61.689 62.300 -0.108 0.000 0.871 148 V CB 1.772 33.572 31.823 -0.039 0.000 0.988 148 V HN 0.767 nan 8.190 nan 0.000 0.432 149 Y N 5.867 126.115 120.300 -0.087 0.000 2.328 149 Y HA 0.763 5.312 4.550 -0.002 0.000 0.336 149 Y C -0.867 175.071 175.900 0.063 0.000 0.960 149 Y CA -0.724 57.387 58.100 0.018 0.000 1.134 149 Y CB 1.286 39.801 38.460 0.091 0.000 1.166 149 Y HN 0.525 nan 8.280 nan 0.000 0.464 150 L N 5.299 126.386 121.223 -0.226 0.000 2.370 150 L HA 0.580 4.919 4.340 -0.002 0.000 0.266 150 L C -0.855 175.889 176.870 -0.210 0.000 1.002 150 L CA -0.994 53.791 54.840 -0.091 0.000 0.818 150 L CB 2.447 44.466 42.059 -0.067 0.000 1.325 150 L HN 0.542 nan 8.230 nan 0.000 0.418 151 E N 1.176 121.357 120.200 -0.031 0.000 2.176 151 E HA 0.527 4.876 4.350 -0.002 0.000 0.267 151 E C -1.362 175.227 176.600 -0.018 0.000 0.893 151 E CA -0.268 56.110 56.400 -0.036 0.000 0.761 151 E CB 2.257 31.966 29.700 0.016 0.000 1.133 151 E HN 0.435 nan 8.360 nan 0.000 0.409 152 S N 4.080 119.774 115.700 -0.010 0.000 2.603 152 S HA 0.439 4.908 4.470 -0.002 0.000 0.274 152 S C -2.820 171.830 174.600 0.083 0.000 1.168 152 S CA -1.435 56.787 58.200 0.036 0.000 0.963 152 S CB 1.107 64.333 63.200 0.043 0.000 1.078 152 S HN 0.183 nan 8.310 nan 0.000 0.477 153 P HA 0.310 nan 4.420 nan 0.000 0.268 153 P C -0.801 176.472 177.300 -0.046 0.000 1.205 153 P CA -0.198 62.969 63.100 0.112 0.000 0.771 153 P CB 0.453 32.266 31.700 0.189 0.000 0.858 154 A N 2.705 125.490 122.820 -0.059 0.000 2.371 154 A HA 0.215 4.534 4.320 -0.002 0.000 0.257 154 A C 0.448 177.785 177.584 -0.412 0.000 1.089 154 A CA -0.224 51.710 52.037 -0.171 0.000 0.794 154 A CB -0.219 18.757 19.000 -0.040 0.000 1.029 154 A HN 0.552 nan 8.150 nan 0.000 0.488 155 N N 1.855 120.239 118.700 -0.526 0.000 2.408 155 N HA 0.331 5.070 4.740 -0.002 0.000 0.257 155 N C -2.176 173.285 175.510 -0.082 0.000 1.064 155 N CA -1.979 50.782 53.050 -0.481 0.000 0.952 155 N CB 1.328 39.622 38.487 -0.322 0.000 1.093 155 N HN 0.301 nan 8.380 nan 0.000 0.490 156 P HA 0.154 nan 4.420 nan 0.000 0.291 156 P C 0.480 177.813 177.300 0.055 0.000 1.341 156 P CA 0.206 63.317 63.100 0.019 0.000 0.999 156 P CB 0.241 31.929 31.700 -0.019 0.000 1.501 157 T N -4.485 110.073 114.554 0.007 0.000 3.100 157 T HA 0.040 4.389 4.350 -0.002 0.000 0.253 157 T C 1.007 175.826 174.700 0.198 0.000 1.118 157 T CA 0.248 62.405 62.100 0.096 0.000 1.058 157 T CB -1.505 67.408 68.868 0.074 0.000 0.953 157 T HN 0.034 nan 8.240 nan 0.000 0.515 158 C N 0.974 120.363 119.300 0.149 0.000 4.392 158 C HA -0.135 4.324 4.460 -0.002 0.000 0.280 158 C C 0.701 175.900 174.990 0.349 0.000 1.381 158 C CA 0.265 59.386 59.018 0.172 0.000 1.871 158 C CB -2.592 25.139 27.740 -0.014 0.000 1.323 158 C HN 0.818 nan 8.230 nan 0.000 0.772 159 K N 0.801 121.374 120.400 0.288 0.000 2.472 159 K HA 0.292 4.611 4.320 -0.002 0.000 0.280 159 K C 0.023 176.738 176.600 0.192 0.000 1.028 159 K CA 0.260 56.691 56.287 0.241 0.000 1.045 159 K CB 0.493 33.060 32.500 0.112 0.000 0.902 159 K HN 0.299 nan 8.250 nan 0.000 0.478 160 V N 4.103 124.137 119.914 0.199 0.000 2.407 160 V HA 0.162 4.281 4.120 -0.002 0.000 0.278 160 V C -0.252 175.893 176.094 0.085 0.000 1.037 160 V CA -0.495 61.900 62.300 0.159 0.000 0.900 160 V CB 1.578 33.525 31.823 0.206 0.000 0.983 160 V HN 0.817 nan 8.190 nan 0.000 0.459 161 S N 2.629 118.370 115.700 0.068 0.000 2.565 161 S HA 0.280 4.749 4.470 -0.002 0.000 0.290 161 S C -0.263 174.359 174.600 0.037 0.000 1.150 161 S CA -0.533 57.694 58.200 0.045 0.000 1.058 161 S CB 1.341 64.563 63.200 0.037 0.000 1.032 161 S HN 0.841 nan 8.310 nan 0.000 0.510 162 D N 2.102 122.518 120.400 0.027 0.000 2.416 162 D HA 0.158 4.797 4.640 -0.002 0.000 0.240 162 D C 0.970 177.276 176.300 0.008 0.000 1.250 162 D CA -0.088 53.922 54.000 0.017 0.000 0.967 162 D CB -0.186 40.621 40.800 0.011 0.000 1.059 162 D HN 0.439 nan 8.370 nan 0.000 0.512 163 I N 2.746 123.320 120.570 0.007 0.000 2.179 163 I HA -0.248 3.921 4.170 -0.002 0.000 0.242 163 I C 2.451 178.557 176.117 -0.019 0.000 1.088 163 I CA 0.723 62.020 61.300 -0.005 0.000 1.357 163 I CB -0.053 37.947 38.000 -0.001 0.000 1.051 163 I HN 0.310 nan 8.210 nan 0.000 0.409 164 K N 0.880 121.273 120.400 -0.010 0.000 2.009 164 K HA -0.177 4.142 4.320 -0.002 0.000 0.210 164 K C 2.172 178.748 176.600 -0.038 0.000 1.049 164 K CA 1.804 58.081 56.287 -0.017 0.000 0.929 164 K CB -0.590 31.908 32.500 -0.003 0.000 0.714 164 K HN 0.449 nan 8.250 nan 0.000 0.440 165 G N 1.079 109.862 108.800 -0.028 0.000 2.422 165 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.218 165 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.218 165 G C 1.486 176.354 174.900 -0.052 0.000 1.146 165 G CA 0.735 45.813 45.100 -0.035 0.000 0.769 165 G HN 0.191 nan 8.290 nan 0.000 0.547 166 I N 1.158 121.706 120.570 -0.038 0.000 2.353 166 I HA -0.076 4.093 4.170 -0.002 0.000 0.248 166 I C 3.239 179.302 176.117 -0.090 0.000 1.119 166 I CA 0.737 62.024 61.300 -0.022 0.000 1.417 166 I CB -0.119 37.893 38.000 0.021 0.000 1.078 166 I HN 0.232 nan 8.210 nan 0.000 0.421 167 A N 0.524 123.247 122.820 -0.162 0.000 1.908 167 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 167 A C 2.436 179.617 177.584 -0.672 0.000 1.181 167 A CA 1.731 53.523 52.037 -0.408 0.000 0.627 167 A CB -0.975 17.848 19.000 -0.294 0.000 0.818 167 A HN 0.231 nan 8.150 nan 0.000 0.445 168 V N -0.255 119.465 119.914 -0.323 0.000 2.287 168 V HA -0.277 3.842 4.120 -0.002 0.000 0.248 168 V C 2.598 178.572 176.094 -0.200 0.000 1.053 168 V CA 2.199 64.383 62.300 -0.193 0.000 1.027 168 V CB -0.847 30.924 31.823 -0.086 0.000 0.646 168 V HN 0.405 nan 8.190 nan 0.000 0.447 169 V N -0.996 118.784 119.914 -0.223 0.000 2.295 169 V HA -0.287 3.832 4.120 -0.002 0.000 0.246 169 V C 2.546 178.440 176.094 -0.335 0.000 1.049 169 V CA 2.169 64.268 62.300 -0.334 0.000 1.024 169 V CB -0.928 30.668 31.823 -0.379 0.000 0.648 169 V HN 0.651 nan 8.190 nan 0.000 0.447 170 C N -0.055 119.180 119.300 -0.107 0.000 2.398 170 C HA -0.197 4.262 4.460 -0.002 0.000 0.276 170 C C 2.683 177.732 174.990 0.099 0.000 1.222 170 C CA 1.059 60.151 59.018 0.124 0.000 1.746 170 C CB -1.474 26.323 27.740 0.096 0.000 2.039 170 C HN 0.639 nan 8.230 nan 0.000 0.470 171 H N 0.621 119.696 119.070 0.009 0.000 2.423 171 H HA -0.050 4.505 4.556 -0.002 0.000 0.297 171 H C 2.078 177.389 175.328 -0.029 0.000 1.075 171 H CA 1.252 57.296 56.048 -0.006 0.000 1.342 171 H CB -0.592 29.160 29.762 -0.016 0.000 1.395 171 H HN 0.652 nan 8.280 nan 0.000 0.530 172 E N 0.392 120.614 120.200 0.036 0.000 2.285 172 E HA -0.011 4.338 4.350 -0.002 0.000 0.194 172 E C 1.366 177.941 176.600 -0.042 0.000 0.997 172 E CA 0.327 56.711 56.400 -0.027 0.000 0.845 172 E CB 0.263 29.905 29.700 -0.096 0.000 0.782 172 E HN 0.357 nan 8.360 nan 0.000 0.491 173 R N -0.691 119.785 120.500 -0.039 0.000 2.508 173 R HA 0.177 4.516 4.340 -0.002 0.000 0.300 173 R C 0.485 176.879 176.300 0.156 0.000 0.970 173 R CA 0.398 56.504 56.100 0.008 0.000 1.102 173 R CB 1.264 31.465 30.300 -0.166 0.000 1.246 173 R HN 0.123 nan 8.270 nan 0.000 0.539 174 G N 1.378 110.260 108.800 0.137 0.000 2.225 174 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.264 174 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.264 174 G C -0.061 174.935 174.900 0.161 0.000 1.060 174 G CA 0.261 45.439 45.100 0.130 0.000 0.833 174 G HN 0.475 nan 8.290 nan 0.000 0.498 175 A N -0.399 122.556 122.820 0.226 0.000 2.340 175 A HA 0.889 5.208 4.320 -0.002 0.000 0.331 175 A C 0.496 178.137 177.584 0.095 0.000 1.140 175 A CA -0.678 51.463 52.037 0.172 0.000 0.801 175 A CB 0.961 20.122 19.000 0.269 0.000 1.234 175 A HN 0.449 nan 8.150 nan 0.000 0.469 176 R N 0.282 120.776 120.500 -0.010 0.000 2.357 176 R HA 0.367 4.706 4.340 -0.002 0.000 0.296 176 R C -1.083 175.198 176.300 -0.031 0.000 1.052 176 R CA -0.556 55.506 56.100 -0.063 0.000 0.988 176 R CB 0.978 31.142 30.300 -0.226 0.000 1.025 176 R HN 0.537 nan 8.270 nan 0.000 0.469 177 L N 4.307 125.526 121.223 -0.007 0.000 2.265 177 L HA 0.336 4.675 4.340 -0.002 0.000 0.289 177 L C -1.088 175.754 176.870 -0.047 0.000 1.033 177 L CA -0.340 54.489 54.840 -0.018 0.000 0.814 177 L CB 1.674 43.727 42.059 -0.011 0.000 1.203 177 L HN 0.273 nan 8.230 nan 0.000 0.423 178 V N 6.008 125.879 119.914 -0.071 0.000 2.448 178 V HA 0.581 4.700 4.120 -0.002 0.000 0.295 178 V C -0.460 175.456 176.094 -0.296 0.000 1.025 178 V CA -0.657 61.574 62.300 -0.115 0.000 0.859 178 V CB 1.835 33.659 31.823 0.002 0.000 0.988 178 V HN 0.511 nan 8.190 nan 0.000 0.431 179 V N 3.339 123.093 119.914 -0.267 0.000 2.487 179 V HA 0.418 4.537 4.120 -0.002 0.000 0.298 179 V C -0.571 175.333 176.094 -0.316 0.000 1.028 179 V CA -0.602 61.515 62.300 -0.304 0.000 0.860 179 V CB 2.052 33.780 31.823 -0.158 0.000 0.991 179 V HN 0.895 nan 8.190 nan 0.000 0.427 180 D N 4.130 124.309 120.400 -0.368 0.000 2.380 180 D HA 0.468 5.107 4.640 -0.002 0.000 0.230 180 D C 0.471 176.671 176.300 -0.166 0.000 1.154 180 D CA -0.230 53.635 54.000 -0.225 0.000 0.859 180 D CB 1.863 42.606 40.800 -0.095 0.000 1.045 180 D HN 0.643 nan 8.370 nan 0.000 0.495 181 A N 3.238 125.891 122.820 -0.278 0.000 2.545 181 A HA 0.130 4.449 4.320 -0.002 0.000 0.277 181 A C 1.779 179.411 177.584 0.080 0.000 1.301 181 A CA -0.233 51.721 52.037 -0.140 0.000 0.935 181 A CB -0.076 18.832 19.000 -0.153 0.000 1.093 181 A HN 0.563 nan 8.150 nan 0.000 0.519 182 T N -0.221 114.412 114.554 0.131 0.000 2.685 182 T HA -0.194 4.155 4.350 -0.002 0.000 0.268 182 T C 1.295 176.297 174.700 0.503 0.000 1.034 182 T CA 1.825 64.150 62.100 0.374 0.000 1.149 182 T CB -0.402 68.626 68.868 0.267 0.000 0.860 182 T HN 0.479 nan 8.240 nan 0.000 0.449 183 F N 1.230 121.304 119.950 0.207 0.000 2.502 183 F HA 0.044 4.570 4.527 -0.002 0.000 0.298 183 F C 2.368 178.299 175.800 0.218 0.000 1.111 183 F CA 0.642 58.791 58.000 0.249 0.000 1.445 183 F CB -0.265 38.834 39.000 0.165 0.000 1.081 183 F HN 0.136 nan 8.300 nan 0.000 0.558 184 T N -1.790 112.943 114.554 0.299 0.000 2.955 184 T HA 0.164 4.513 4.350 -0.002 0.000 0.251 184 T C 0.305 175.030 174.700 0.041 0.000 1.002 184 T CA 0.688 62.883 62.100 0.158 0.000 0.970 184 T CB -0.117 68.879 68.868 0.214 0.000 1.091 184 T HN 0.237 nan 8.240 nan 0.000 0.495 185 S N 1.434 117.205 115.700 0.118 0.000 3.461 185 S HA -0.072 4.397 4.470 -0.002 0.000 0.820 185 S C -2.687 171.921 174.600 0.014 0.000 1.142 185 S CA -0.137 58.065 58.200 0.003 0.000 1.078 185 S CB -1.205 61.853 63.200 -0.237 0.000 0.674 185 S HN 0.167 nan 8.310 nan 0.000 0.333 186 P HA 0.190 nan 4.420 nan 0.000 0.241 186 P C 1.475 178.707 177.300 -0.114 0.000 1.191 186 P CA 0.906 63.977 63.100 -0.048 0.000 0.771 186 P CB -0.608 31.020 31.700 -0.121 0.000 0.929 187 C N -1.611 117.526 119.300 -0.271 0.000 2.422 187 C HA -0.014 4.445 4.460 -0.002 0.000 0.279 187 C C 2.299 177.138 174.990 -0.252 0.000 1.305 187 C CA 0.837 59.608 59.018 -0.412 0.000 1.757 187 C CB -1.937 25.288 27.740 -0.857 0.000 1.962 187 C HN 0.215 nan 8.230 nan 0.000 0.499 188 F N -1.912 118.008 119.950 -0.050 0.000 2.740 188 F HA 0.366 4.892 4.527 -0.001 0.000 0.304 188 F C 0.262 176.033 175.800 -0.049 0.000 1.098 188 F CA -0.434 57.521 58.000 -0.075 0.000 1.258 188 F CB 0.516 39.447 39.000 -0.116 0.000 1.061 188 F HN -0.021 nan 8.300 nan 0.000 0.598 189 L N 1.370 122.691 121.223 0.164 0.000 2.441 189 L HA 0.425 4.764 4.340 -0.002 0.000 0.270 189 L C -1.076 175.856 176.870 0.103 0.000 0.973 189 L CA -0.579 54.332 54.840 0.119 0.000 0.842 189 L CB 1.466 43.602 42.059 0.128 0.000 1.239 189 L HN -0.101 nan 8.230 nan 0.000 0.406 190 K N 6.572 127.015 120.400 0.071 0.000 2.540 190 K HA 0.407 4.726 4.320 -0.002 0.000 0.218 190 K C -2.074 174.554 176.600 0.045 0.000 1.017 190 K CA -1.466 54.858 56.287 0.061 0.000 1.029 190 K CB 1.440 33.967 32.500 0.044 0.000 1.348 190 K HN 0.355 nan 8.250 nan 0.000 0.508 191 P HA -0.139 nan 4.420 nan 0.000 0.218 191 P C 0.880 178.196 177.300 0.026 0.000 1.149 191 P CA 0.952 64.064 63.100 0.020 0.000 0.817 191 P CB 0.236 31.931 31.700 -0.008 0.000 0.785 192 L N -0.413 120.828 121.223 0.031 0.000 2.187 192 L HA -0.161 4.178 4.340 -0.002 0.000 0.213 192 L C 1.974 178.863 176.870 0.031 0.000 1.100 192 L CA 1.467 56.326 54.840 0.031 0.000 0.765 192 L CB -1.024 41.051 42.059 0.027 0.000 0.904 192 L HN 0.098 nan 8.230 nan 0.000 0.437 193 E N 0.127 120.345 120.200 0.030 0.000 2.435 193 E HA -0.027 4.322 4.350 -0.002 0.000 0.195 193 E C 1.863 178.482 176.600 0.032 0.000 1.029 193 E CA 0.449 56.865 56.400 0.027 0.000 0.865 193 E CB 0.196 29.910 29.700 0.023 0.000 0.833 193 E HN 0.540 nan 8.360 nan 0.000 0.510 194 L N -0.826 120.418 121.223 0.036 0.000 2.640 194 L HA 0.250 4.589 4.340 -0.002 0.000 0.230 194 L C 1.280 178.185 176.870 0.058 0.000 1.123 194 L CA 0.308 55.170 54.840 0.037 0.000 0.900 194 L CB 0.637 42.711 42.059 0.024 0.000 1.146 194 L HN 0.256 nan 8.230 nan 0.000 0.484 195 G N -0.120 108.736 108.800 0.094 0.000 2.211 195 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.201 195 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.201 195 G C 0.427 175.442 174.900 0.191 0.000 0.997 195 G CA -0.140 45.084 45.100 0.207 0.000 0.652 195 G HN 0.394 nan 8.290 nan 0.000 0.500 196 A N 0.285 123.155 122.820 0.084 0.000 2.406 196 A HA 0.549 4.868 4.320 -0.002 0.000 0.243 196 A C 1.108 178.731 177.584 0.064 0.000 1.082 196 A CA 0.893 52.963 52.037 0.055 0.000 0.786 196 A CB 0.304 19.305 19.000 0.002 0.000 1.029 196 A HN 0.195 nan 8.150 nan 0.000 0.495 197 D N -0.144 120.277 120.400 0.036 0.000 2.301 197 D HA 0.172 4.811 4.640 -0.002 0.000 0.206 197 D C -0.053 176.241 176.300 -0.011 0.000 0.979 197 D CA 1.210 55.211 54.000 0.001 0.000 0.874 197 D CB 0.292 41.066 40.800 -0.043 0.000 0.968 197 D HN 0.479 nan 8.370 nan 0.000 0.510 198 I N 0.426 120.988 120.570 -0.013 0.000 2.619 198 I HA 0.408 4.577 4.170 -0.002 0.000 0.292 198 I C -1.044 175.068 176.117 -0.008 0.000 1.100 198 I CA -0.831 60.475 61.300 0.011 0.000 1.043 198 I CB 2.526 40.543 38.000 0.029 0.000 1.239 198 I HN -0.240 nan 8.210 nan 0.000 0.420 199 A N 6.633 129.461 122.820 0.013 0.000 2.343 199 A HA 0.946 5.265 4.320 -0.002 0.000 0.316 199 A C -1.110 176.466 177.584 -0.014 0.000 1.104 199 A CA -0.442 51.578 52.037 -0.029 0.000 0.768 199 A CB 1.308 20.316 19.000 0.012 0.000 1.213 199 A HN 0.628 nan 8.150 nan 0.000 0.456 200 L N -0.342 120.801 121.223 -0.133 0.000 2.359 200 L HA 0.834 5.173 4.340 -0.002 0.000 0.256 200 L C -0.762 175.935 176.870 -0.289 0.000 1.026 200 L CA -0.509 54.298 54.840 -0.055 0.000 0.828 200 L CB 1.776 43.855 42.059 0.034 0.000 1.406 200 L HN 0.657 nan 8.230 nan 0.000 0.413 201 H N -0.374 118.768 119.070 0.120 0.000 2.894 201 H HA 0.337 4.892 4.556 -0.002 0.000 0.367 201 H C -1.150 174.254 175.328 0.127 0.000 1.144 201 H CA -0.751 55.373 56.048 0.126 0.000 1.180 201 H CB 2.365 32.210 29.762 0.139 0.000 1.758 201 H HN 0.807 nan 8.280 nan 0.000 0.541 202 S N 1.863 117.688 115.700 0.208 0.000 2.429 202 S HA 0.072 4.541 4.470 -0.002 0.000 0.292 202 S C 1.317 176.022 174.600 0.175 0.000 1.183 202 S CA -0.541 57.745 58.200 0.143 0.000 1.088 202 S CB -0.124 63.099 63.200 0.037 0.000 1.018 202 S HN 0.418 nan 8.310 nan 0.000 0.511 203 V N 5.510 125.534 119.914 0.184 0.000 2.626 203 V HA -0.111 4.008 4.120 -0.002 0.000 0.252 203 V C 2.379 178.513 176.094 0.068 0.000 1.067 203 V CA 1.891 64.285 62.300 0.157 0.000 1.081 203 V CB -0.930 31.003 31.823 0.184 0.000 0.686 203 V HN 0.908 nan 8.190 nan 0.000 0.468 204 S N -0.236 115.488 115.700 0.040 0.000 2.428 204 S HA -0.218 4.251 4.470 -0.002 0.000 0.240 204 S C 1.563 176.141 174.600 -0.038 0.000 1.036 204 S CA 1.332 59.530 58.200 -0.003 0.000 1.009 204 S CB -0.192 62.999 63.200 -0.014 0.000 0.803 204 S HN 0.564 nan 8.310 nan 0.000 0.486 205 K N 0.578 120.954 120.400 -0.041 0.000 4.047 205 K HA 0.273 4.592 4.320 -0.002 0.000 0.172 205 K C 1.552 178.061 176.600 -0.151 0.000 1.146 205 K CA 0.214 56.403 56.287 -0.164 0.000 1.760 205 K CB -1.185 31.205 32.500 -0.182 0.000 2.442 205 K HN 0.235 nan 8.250 nan 0.000 0.539 206 Y N 1.296 121.576 120.300 -0.033 0.000 2.181 206 Y HA -0.089 4.460 4.550 -0.002 0.000 0.288 206 Y C 2.459 178.360 175.900 0.001 0.000 1.146 206 Y CA 1.028 59.100 58.100 -0.048 0.000 1.164 206 Y CB -0.478 37.934 38.460 -0.080 0.000 0.982 206 Y HN 0.150 nan 8.280 nan 0.000 0.515 207 I N -0.006 120.662 120.570 0.164 0.000 2.127 207 I HA -0.362 3.807 4.170 -0.002 0.000 0.241 207 I C 2.292 178.487 176.117 0.130 0.000 1.075 207 I CA 1.962 63.334 61.300 0.121 0.000 1.334 207 I CB -0.394 37.673 38.000 0.112 0.000 1.040 207 I HN 0.266 nan 8.210 nan 0.000 0.405 208 N N 0.462 119.221 118.700 0.098 0.000 2.106 208 N HA -0.117 4.622 4.740 -0.002 0.000 0.188 208 N C 1.478 177.107 175.510 0.199 0.000 1.029 208 N CA 1.984 55.083 53.050 0.082 0.000 0.848 208 N CB -0.080 38.416 38.487 0.014 0.000 1.007 208 N HN 0.395 nan 8.380 nan 0.000 0.423 209 G N -1.541 107.330 108.800 0.119 0.000 2.212 209 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.266 209 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.266 209 G C 0.439 175.275 174.900 -0.106 0.000 0.978 209 G CA 0.982 46.115 45.100 0.055 0.000 0.632 209 G HN 0.612 nan 8.290 nan 0.000 0.537 210 H N -0.409 118.657 119.070 -0.008 0.000 2.672 210 H HA 0.454 5.009 4.556 -0.002 0.000 0.277 210 H C 1.892 177.209 175.328 -0.018 0.000 1.074 210 H CA 0.498 56.540 56.048 -0.009 0.000 1.173 210 H CB 0.508 30.262 29.762 -0.014 0.000 1.558 210 H HN 1.164 nan 8.280 nan 0.000 0.539 211 G N 1.908 110.731 108.800 0.038 0.000 2.258 211 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.274 211 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.274 211 G C 0.310 175.224 174.900 0.023 0.000 1.021 211 G CA 0.947 46.051 45.100 0.007 0.000 0.798 211 G HN 0.616 nan 8.290 nan 0.000 0.507 212 D N -1.630 118.792 120.400 0.036 0.000 2.540 212 D HA 0.401 5.040 4.640 -0.002 0.000 0.229 212 D C 0.291 176.596 176.300 0.008 0.000 1.250 212 D CA -0.105 53.910 54.000 0.024 0.000 0.817 212 D CB 0.581 41.401 40.800 0.035 0.000 1.060 212 D HN 0.448 nan 8.370 nan 0.000 0.508 213 V N 0.881 120.795 119.914 -0.000 0.000 2.932 213 V HA 0.334 4.453 4.120 -0.002 0.000 0.307 213 V C -0.974 175.113 176.094 -0.011 0.000 1.147 213 V CA -0.877 61.415 62.300 -0.014 0.000 0.951 213 V CB 2.666 34.463 31.823 -0.042 0.000 1.031 213 V HN 0.038 nan 8.190 nan 0.000 0.426 214 I N 3.162 123.731 120.570 -0.003 0.000 2.359 214 I HA 0.850 5.019 4.170 -0.002 0.000 0.294 214 I C 0.630 176.757 176.117 0.018 0.000 0.987 214 I CA 0.251 61.556 61.300 0.009 0.000 1.225 214 I CB 1.188 39.199 38.000 0.019 0.000 1.366 214 I HN 0.848 nan 8.210 nan 0.000 0.466 215 G N 3.437 112.260 108.800 0.038 0.000 2.559 215 G HA2 0.678 4.637 3.960 -0.002 0.000 0.291 215 G HA3 0.678 4.637 3.960 -0.002 0.000 0.291 215 G C -1.320 173.668 174.900 0.148 0.000 1.424 215 G CA -0.517 44.629 45.100 0.077 0.000 0.786 215 G HN 0.826 nan 8.290 nan 0.000 0.485 216 G N -1.922 107.029 108.800 0.252 0.000 2.642 216 G HA2 0.820 4.779 3.960 -0.002 0.000 0.293 216 G HA3 0.820 4.779 3.960 -0.002 0.000 0.293 216 G C -1.741 173.444 174.900 0.475 0.000 1.341 216 G CA -0.488 44.806 45.100 0.323 0.000 0.916 216 G HN 1.597 nan 8.290 nan 0.000 0.474 217 V N -0.443 119.746 119.914 0.459 0.000 2.932 217 V HA 0.836 4.955 4.120 -0.002 0.000 0.307 217 V C -1.010 175.329 176.094 0.409 0.000 1.147 217 V CA -0.514 62.071 62.300 0.474 0.000 0.951 217 V CB 2.261 34.298 31.823 0.358 0.000 1.031 217 V HN 1.097 nan 8.190 nan 0.000 0.426 218 S N 3.536 119.499 115.700 0.437 0.000 2.538 218 S HA 0.831 5.300 4.470 -0.002 0.000 0.288 218 S C -0.905 173.840 174.600 0.242 0.000 1.108 218 S CA -0.341 58.052 58.200 0.322 0.000 0.971 218 S CB 1.842 65.261 63.200 0.365 0.000 1.041 218 S HN 0.926 nan 8.310 nan 0.000 0.483 219 S N 2.422 118.224 115.700 0.170 0.000 2.500 219 S HA 0.851 5.320 4.470 -0.002 0.000 0.301 219 S C -0.662 174.001 174.600 0.104 0.000 1.092 219 S CA -0.642 57.630 58.200 0.120 0.000 1.030 219 S CB 1.669 64.921 63.200 0.088 0.000 1.031 219 S HN 1.003 nan 8.310 nan 0.000 0.483 220 A N 1.726 124.603 122.820 0.095 0.000 2.350 220 A HA 0.588 4.907 4.320 -0.002 0.000 0.324 220 A C 0.865 178.479 177.584 0.050 0.000 1.118 220 A CA -0.726 51.361 52.037 0.083 0.000 0.783 220 A CB 0.961 20.035 19.000 0.123 0.000 1.236 220 A HN 0.860 nan 8.150 nan 0.000 0.457 221 K N 0.333 120.750 120.400 0.029 0.000 2.209 221 K HA -0.056 4.263 4.320 -0.002 0.000 0.204 221 K C 0.024 176.632 176.600 0.012 0.000 1.048 221 K CA 1.419 57.714 56.287 0.013 0.000 0.940 221 K CB 0.025 32.524 32.500 -0.002 0.000 0.729 221 K HN 0.672 nan 8.250 nan 0.000 0.451 222 T N -1.007 113.561 114.554 0.023 0.000 2.841 222 T HA 0.392 4.741 4.350 -0.002 0.000 0.283 222 T C 0.402 175.129 174.700 0.044 0.000 1.000 222 T CA -0.243 61.871 62.100 0.024 0.000 0.977 222 T CB 1.839 70.718 68.868 0.017 0.000 0.979 222 T HN 0.167 nan 8.240 nan 0.000 0.446 223 A N 2.253 125.093 122.820 0.034 0.000 1.908 223 A HA -0.101 4.218 4.320 -0.002 0.000 0.218 223 A C 2.050 179.670 177.584 0.060 0.000 1.181 223 A CA 1.735 53.796 52.037 0.040 0.000 0.627 223 A CB -0.505 18.508 19.000 0.023 0.000 0.818 223 A HN 0.920 nan 8.150 nan 0.000 0.445 224 E N -0.441 119.795 120.200 0.060 0.000 2.085 224 E HA -0.238 4.111 4.350 -0.002 0.000 0.194 224 E C 1.351 178.034 176.600 0.137 0.000 0.994 224 E CA 1.500 57.947 56.400 0.078 0.000 0.801 224 E CB -0.127 29.612 29.700 0.065 0.000 0.743 224 E HN 0.557 nan 8.360 nan 0.000 0.453 225 D N 0.274 120.773 120.400 0.164 0.000 2.117 225 D HA -0.129 4.510 4.640 -0.002 0.000 0.198 225 D C 1.879 178.358 176.300 0.298 0.000 0.982 225 D CA 0.479 54.659 54.000 0.301 0.000 0.828 225 D CB -0.199 40.723 40.800 0.204 0.000 0.967 225 D HN 0.165 nan 8.370 nan 0.000 0.464 226 I N 0.945 121.629 120.570 0.189 0.000 2.286 226 I HA -0.179 3.990 4.170 -0.002 0.000 0.248 226 I C 2.034 178.240 176.117 0.150 0.000 1.115 226 I CA 0.826 62.227 61.300 0.167 0.000 1.392 226 I CB -0.338 37.730 38.000 0.113 0.000 1.065 226 I HN -0.075 nan 8.210 nan 0.000 0.418 227 A N -0.913 121.983 122.820 0.127 0.000 1.902 227 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 227 A C 2.344 180.020 177.584 0.154 0.000 1.181 227 A CA 2.421 54.531 52.037 0.123 0.000 0.623 227 A CB -1.332 17.722 19.000 0.089 0.000 0.818 227 A HN 0.451 nan 8.150 nan 0.000 0.443 228 T N 0.400 115.030 114.554 0.127 0.000 2.708 228 T HA -0.101 4.248 4.350 -0.002 0.000 0.266 228 T C 1.807 176.546 174.700 0.064 0.000 1.037 228 T CA 1.497 63.629 62.100 0.054 0.000 1.146 228 T CB -0.437 68.400 68.868 -0.051 0.000 0.865 228 T HN 0.423 nan 8.240 nan 0.000 0.435 229 I N 0.861 121.482 120.570 0.085 0.000 2.151 229 I HA -0.241 3.928 4.170 -0.002 0.000 0.243 229 I C 2.541 178.828 176.117 0.283 0.000 1.080 229 I CA 1.520 62.926 61.300 0.177 0.000 1.339 229 I CB -0.313 37.859 38.000 0.288 0.000 1.039 229 I HN 0.218 nan 8.210 nan 0.000 0.409 230 K N -0.123 120.408 120.400 0.218 0.000 2.148 230 K HA -0.161 4.158 4.320 -0.002 0.000 0.204 230 K C 2.102 178.804 176.600 0.169 0.000 1.050 230 K CA 1.261 57.641 56.287 0.155 0.000 0.942 230 K CB -0.220 32.332 32.500 0.087 0.000 0.724 230 K HN 0.166 nan 8.250 nan 0.000 0.446 231 F N 0.612 120.607 119.950 0.075 0.000 2.102 231 F HA -0.272 4.254 4.527 -0.000 0.000 0.298 231 F C 2.305 178.152 175.800 0.077 0.000 1.105 231 F CA 1.408 59.444 58.000 0.058 0.000 1.239 231 F CB -0.270 38.754 39.000 0.041 0.000 0.991 231 F HN 0.012 nan 8.300 nan 0.000 0.474 232 Y N 0.870 121.283 120.300 0.188 0.000 2.097 232 Y HA -0.284 4.265 4.550 -0.000 0.000 0.282 232 Y C 2.822 178.764 175.900 0.070 0.000 1.152 232 Y CA 2.250 60.408 58.100 0.097 0.000 1.136 232 Y CB -0.585 37.904 38.460 0.048 0.000 0.975 232 Y HN -0.019 nan 8.280 nan 0.000 0.498 233 R N 0.982 121.641 120.500 0.266 0.000 2.103 233 R HA -0.262 4.077 4.340 -0.002 0.000 0.242 233 R C 2.447 178.740 176.300 -0.013 0.000 1.142 233 R CA 2.183 58.401 56.100 0.197 0.000 0.960 233 R CB -0.407 30.012 30.300 0.199 0.000 0.858 233 R HN 0.416 nan 8.270 nan 0.000 0.439 234 K N -0.284 120.069 120.400 -0.079 0.000 2.097 234 K HA -0.164 4.155 4.320 -0.002 0.000 0.206 234 K C 0.787 177.281 176.600 -0.176 0.000 1.049 234 K CA 2.052 58.257 56.287 -0.136 0.000 0.933 234 K CB 0.069 32.431 32.500 -0.230 0.000 0.717 234 K HN 0.201 nan 8.250 nan 0.000 0.442 235 D N -0.188 120.057 120.400 -0.258 0.000 2.262 235 D HA 0.048 4.687 4.640 -0.002 0.000 0.212 235 D C 1.664 177.798 176.300 -0.277 0.000 0.964 235 D CA 1.043 54.885 54.000 -0.263 0.000 0.875 235 D CB 0.143 40.772 40.800 -0.285 0.000 0.996 235 D HN 0.331 nan 8.370 nan 0.000 0.497 236 A N 0.016 122.595 122.820 -0.402 0.000 1.975 236 A HA 0.379 4.698 4.320 -0.002 0.000 0.215 236 A C 1.801 179.309 177.584 -0.128 0.000 1.170 236 A CA 1.460 53.282 52.037 -0.357 0.000 0.656 236 A CB -0.257 18.367 19.000 -0.626 0.000 0.821 236 A HN 0.266 nan 8.150 nan 0.000 0.449 237 G N -0.892 107.871 108.800 -0.061 0.000 2.132 237 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.228 237 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.228 237 G C 0.341 175.272 174.900 0.052 0.000 1.000 237 G CA 0.559 45.657 45.100 -0.004 0.000 0.693 237 G HN 1.138 nan 8.290 nan 0.000 0.515 238 S N 0.509 116.287 115.700 0.131 0.000 2.681 238 S HA 0.657 5.126 4.470 -0.002 0.000 0.313 238 S C 0.583 175.299 174.600 0.193 0.000 1.137 238 S CA -0.538 57.779 58.200 0.195 0.000 1.045 238 S CB -0.218 63.157 63.200 0.291 0.000 1.208 238 S HN 0.456 nan 8.310 nan 0.000 0.523 239 L N 4.555 125.831 121.223 0.088 0.000 2.331 239 L HA 0.564 4.903 4.340 -0.002 0.000 0.275 239 L C 0.293 177.182 176.870 0.031 0.000 1.022 239 L CA -0.721 54.132 54.840 0.022 0.000 0.812 239 L CB 1.776 43.831 42.059 -0.007 0.000 1.257 239 L HN 0.518 nan 8.230 nan 0.000 0.435 240 M N 2.571 122.174 119.600 0.005 0.000 2.162 240 M HA 0.430 4.909 4.480 -0.002 0.000 0.356 240 M C 0.098 176.396 176.300 -0.003 0.000 1.303 240 M CA -0.228 55.078 55.300 0.009 0.000 1.116 240 M CB 1.104 33.707 32.600 0.005 0.000 1.632 240 M HN 0.757 nan 8.290 nan 0.000 0.469 241 A N 6.969 129.787 122.820 -0.003 0.000 2.407 241 A HA 0.388 4.707 4.320 -0.002 0.000 0.248 241 A C -2.074 175.516 177.584 0.011 0.000 1.082 241 A CA -1.347 50.688 52.037 -0.003 0.000 0.785 241 A CB -0.327 18.669 19.000 -0.005 0.000 1.020 241 A HN 0.751 nan 8.150 nan 0.000 0.489 242 P HA -0.214 nan 4.420 nan 0.000 0.216 242 P C 1.622 178.968 177.300 0.077 0.000 1.153 242 P CA 1.819 64.958 63.100 0.066 0.000 0.858 242 P CB -0.056 31.686 31.700 0.070 0.000 0.789 243 M N -0.348 119.273 119.600 0.035 0.000 2.159 243 M HA -0.134 4.345 4.480 -0.002 0.000 0.263 243 M C 1.190 177.553 176.300 0.104 0.000 1.063 243 M CA 1.910 57.241 55.300 0.052 0.000 1.110 243 M CB -1.189 31.409 32.600 -0.003 0.000 1.374 243 M HN -0.268 nan 8.290 nan 0.000 0.411 244 D N 0.290 120.710 120.400 0.034 0.000 2.144 244 D HA -0.023 4.616 4.640 -0.002 0.000 0.200 244 D C 2.034 178.281 176.300 -0.088 0.000 0.978 244 D CA 1.673 55.663 54.000 -0.017 0.000 0.833 244 D CB -0.369 40.409 40.800 -0.036 0.000 0.961 244 D HN 0.517 nan 8.370 nan 0.000 0.470 245 A N 0.269 123.052 122.820 -0.062 0.000 1.902 245 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 245 A C 2.106 179.658 177.584 -0.053 0.000 1.181 245 A CA 1.095 53.054 52.037 -0.130 0.000 0.623 245 A CB -0.996 18.015 19.000 0.017 0.000 0.818 245 A HN 0.313 nan 8.150 nan 0.000 0.443 246 F N 0.653 120.566 119.950 -0.061 0.000 2.102 246 F HA -0.142 4.385 4.527 -0.001 0.000 0.298 246 F C 1.838 177.596 175.800 -0.069 0.000 1.105 246 F CA 1.817 59.805 58.000 -0.021 0.000 1.239 246 F CB -0.325 38.677 39.000 0.004 0.000 0.991 246 F HN 0.139 nan 8.300 nan 0.000 0.474 247 L N -0.422 120.737 121.223 -0.106 0.000 2.046 247 L HA -0.279 4.060 4.340 -0.002 0.000 0.208 247 L C 2.613 179.310 176.870 -0.289 0.000 1.077 247 L CA 1.394 56.086 54.840 -0.247 0.000 0.747 247 L CB -1.079 40.938 42.059 -0.070 0.000 0.896 247 L HN 0.309 nan 8.230 nan 0.000 0.432 248 C N -0.434 118.672 119.300 -0.323 0.000 2.440 248 C HA -0.059 4.400 4.460 -0.002 0.000 0.278 248 C C 3.117 177.969 174.990 -0.231 0.000 1.295 248 C CA 0.513 59.287 59.018 -0.405 0.000 1.738 248 C CB -1.093 26.094 27.740 -0.921 0.000 1.987 248 C HN 0.601 nan 8.230 nan 0.000 0.492 249 A N 0.492 123.206 122.820 -0.176 0.000 1.898 249 A HA -0.171 4.148 4.320 -0.002 0.000 0.216 249 A C 2.327 179.852 177.584 -0.099 0.000 1.181 249 A CA 1.441 53.508 52.037 0.049 0.000 0.620 249 A CB -0.617 18.418 19.000 0.058 0.000 0.819 249 A HN 0.614 nan 8.150 nan 0.000 0.442 250 R N -0.536 119.792 120.500 -0.287 0.000 2.081 250 R HA -0.129 4.210 4.340 -0.002 0.000 0.235 250 R C 2.281 178.449 176.300 -0.220 0.000 1.131 250 R CA 1.558 57.461 56.100 -0.329 0.000 0.960 250 R CB -0.674 29.287 30.300 -0.565 0.000 0.856 250 R HN 0.481 nan 8.270 nan 0.000 0.436 251 G N 0.687 109.366 108.800 -0.201 0.000 2.418 251 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.217 251 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.217 251 G C 1.429 176.357 174.900 0.046 0.000 1.158 251 G CA 0.692 45.750 45.100 -0.071 0.000 0.771 251 G HN 0.295 nan 8.290 nan 0.000 0.545 252 M N 0.057 119.681 119.600 0.040 0.000 2.374 252 M HA 0.008 4.487 4.480 -0.002 0.000 0.264 252 M C 2.168 178.477 176.300 0.016 0.000 1.067 252 M CA 0.903 56.241 55.300 0.063 0.000 1.103 252 M CB 0.039 32.715 32.600 0.128 0.000 1.402 252 M HN 0.001 nan 8.290 nan 0.000 0.444 253 K N -0.184 120.206 120.400 -0.016 0.000 2.218 253 K HA -0.124 4.195 4.320 -0.002 0.000 0.205 253 K C 1.606 178.202 176.600 -0.007 0.000 1.046 253 K CA 1.879 58.147 56.287 -0.031 0.000 0.933 253 K CB -1.117 31.347 32.500 -0.059 0.000 0.728 253 K HN 0.518 nan 8.250 nan 0.000 0.454 254 T N -1.955 112.614 114.554 0.025 0.000 3.129 254 T HA 0.158 4.507 4.350 -0.002 0.000 0.267 254 T C 1.473 176.198 174.700 0.041 0.000 1.018 254 T CA -0.367 61.757 62.100 0.040 0.000 0.903 254 T CB 0.043 68.956 68.868 0.075 0.000 1.067 254 T HN -0.066 nan 8.240 nan 0.000 0.549 255 L N 2.440 123.680 121.223 0.028 0.000 1.989 255 L HA 0.132 4.471 4.340 -0.002 0.000 0.211 255 L C -0.956 175.888 176.870 -0.043 0.000 1.071 255 L CA 2.023 56.871 54.840 0.012 0.000 0.749 255 L CB -1.126 40.925 42.059 -0.014 0.000 0.890 255 L HN 0.104 nan 8.230 nan 0.000 0.431 256 P HA -0.161 nan 4.420 nan 0.000 0.215 256 P C 1.959 179.231 177.300 -0.047 0.000 1.157 256 P CA 1.405 64.446 63.100 -0.098 0.000 0.868 256 P CB -0.097 31.562 31.700 -0.067 0.000 0.788 257 I N -0.591 119.973 120.570 -0.011 0.000 2.252 257 I HA -0.158 4.011 4.170 -0.002 0.000 0.245 257 I C 2.207 178.328 176.117 0.007 0.000 1.102 257 I CA 1.381 62.685 61.300 0.007 0.000 1.385 257 I CB -0.458 37.548 38.000 0.010 0.000 1.064 257 I HN -0.244 nan 8.210 nan 0.000 0.414 258 R N -0.567 119.938 120.500 0.009 0.000 2.083 258 R HA -0.173 4.166 4.340 -0.002 0.000 0.237 258 R C 2.153 178.505 176.300 0.086 0.000 1.137 258 R CA 1.715 57.814 56.100 -0.002 0.000 0.951 258 R CB -0.499 29.836 30.300 0.059 0.000 0.851 258 R HN 0.306 nan 8.270 nan 0.000 0.434 259 M N 0.773 120.436 119.600 0.105 0.000 2.159 259 M HA -0.191 4.288 4.480 -0.002 0.000 0.263 259 M C 2.252 178.706 176.300 0.257 0.000 1.063 259 M CA 1.543 56.906 55.300 0.104 0.000 1.110 259 M CB -0.946 31.440 32.600 -0.357 0.000 1.374 259 M HN 0.249 nan 8.290 nan 0.000 0.411 260 Q N 0.415 120.321 119.800 0.177 0.000 2.050 260 Q HA -0.155 4.184 4.340 -0.002 0.000 0.202 260 Q C 2.030 178.127 176.000 0.163 0.000 0.980 260 Q CA 1.548 57.485 55.803 0.224 0.000 0.840 260 Q CB -0.059 28.759 28.738 0.133 0.000 0.898 260 Q HN 0.505 nan 8.270 nan 0.000 0.424 261 I N 0.382 121.001 120.570 0.082 0.000 2.202 261 I HA -0.292 3.877 4.170 -0.002 0.000 0.242 261 I C 2.387 178.550 176.117 0.077 0.000 1.091 261 I CA 1.017 62.336 61.300 0.032 0.000 1.368 261 I CB -0.590 37.377 38.000 -0.055 0.000 1.058 261 I HN 0.321 nan 8.210 nan 0.000 0.410 262 H N 0.303 119.453 119.070 0.135 0.000 2.289 262 H HA -0.279 4.276 4.556 -0.002 0.000 0.294 262 H C 2.251 177.692 175.328 0.188 0.000 1.095 262 H CA 2.219 58.372 56.048 0.174 0.000 1.256 262 H CB -0.504 29.378 29.762 0.201 0.000 1.359 262 H HN 0.373 nan 8.280 nan 0.000 0.487 263 M N 0.696 120.499 119.600 0.339 0.000 2.065 263 M HA -0.184 4.295 4.480 -0.002 0.000 0.259 263 M C 2.498 178.906 176.300 0.181 0.000 1.069 263 M CA 2.178 57.625 55.300 0.246 0.000 1.110 263 M CB -0.080 32.597 32.600 0.129 0.000 1.328 263 M HN 0.345 nan 8.290 nan 0.000 0.405 264 E N -0.213 120.071 120.200 0.139 0.000 2.072 264 E HA -0.217 4.132 4.350 -0.002 0.000 0.191 264 E C 1.386 178.034 176.600 0.081 0.000 0.985 264 E CA 1.680 58.132 56.400 0.085 0.000 0.801 264 E CB -0.635 29.103 29.700 0.064 0.000 0.750 264 E HN 0.711 nan 8.360 nan 0.000 0.452 265 N N 0.492 119.257 118.700 0.108 0.000 2.084 265 N HA -0.121 4.618 4.740 -0.002 0.000 0.190 265 N C 2.071 177.672 175.510 0.151 0.000 1.030 265 N CA 0.949 54.065 53.050 0.110 0.000 0.849 265 N CB -0.321 38.239 38.487 0.121 0.000 1.012 265 N HN 0.317 nan 8.380 nan 0.000 0.423 266 G N 1.455 110.392 108.800 0.229 0.000 2.440 266 G HA2 -0.209 3.751 3.960 -0.002 0.000 0.218 266 G HA3 -0.209 3.751 3.960 -0.002 0.000 0.218 266 G C 1.535 176.480 174.900 0.075 0.000 1.154 266 G CA 0.474 45.767 45.100 0.322 0.000 0.767 266 G HN 0.146 nan 8.290 nan 0.000 0.552 267 L N -0.352 120.839 121.223 -0.054 0.000 2.056 267 L HA 0.004 4.343 4.340 -0.002 0.000 0.207 267 L C 2.980 179.730 176.870 -0.201 0.000 1.078 267 L CA 1.173 55.818 54.840 -0.325 0.000 0.749 267 L CB -0.188 41.741 42.059 -0.216 0.000 0.901 267 L HN 0.166 nan 8.230 nan 0.000 0.433 268 K N -0.737 119.629 120.400 -0.057 0.000 2.057 268 K HA -0.110 4.209 4.320 -0.002 0.000 0.206 268 K C 1.989 178.615 176.600 0.043 0.000 1.050 268 K CA 1.034 57.313 56.287 -0.013 0.000 0.935 268 K CB -0.098 32.407 32.500 0.008 0.000 0.715 268 K HN 0.077 nan 8.250 nan 0.000 0.439 269 V N 1.291 121.258 119.914 0.087 0.000 2.358 269 V HA -0.236 3.883 4.120 -0.002 0.000 0.246 269 V C 2.304 178.518 176.094 0.199 0.000 1.047 269 V CA 2.018 64.437 62.300 0.198 0.000 1.035 269 V CB -0.644 31.347 31.823 0.280 0.000 0.658 269 V HN 0.348 nan 8.190 nan 0.000 0.452 270 A N -0.218 122.583 122.820 -0.033 0.000 1.940 270 A HA -0.250 4.069 4.320 -0.002 0.000 0.219 270 A C 2.291 179.783 177.584 -0.153 0.000 1.176 270 A CA 2.029 53.905 52.037 -0.268 0.000 0.631 270 A CB -0.405 18.091 19.000 -0.841 0.000 0.814 270 A HN 0.565 nan 8.150 nan 0.000 0.446 271 K N -1.603 118.722 120.400 -0.125 0.000 2.103 271 K HA -0.025 4.294 4.320 -0.002 0.000 0.204 271 K C 1.767 178.367 176.600 -0.000 0.000 1.052 271 K CA 1.321 57.558 56.287 -0.082 0.000 0.945 271 K CB -0.306 32.147 32.500 -0.079 0.000 0.722 271 K HN 0.559 nan 8.250 nan 0.000 0.443 272 F N 1.942 121.859 119.950 -0.055 0.000 2.069 272 F HA -0.210 4.316 4.527 -0.002 0.000 0.298 272 F C 1.752 177.551 175.800 -0.001 0.000 1.113 272 F CA 1.339 59.329 58.000 -0.017 0.000 1.214 272 F CB -0.154 38.840 39.000 -0.010 0.000 0.978 272 F HN -0.120 nan 8.300 nan 0.000 0.474 273 L N 0.319 121.397 121.223 -0.242 0.000 2.017 273 L HA -0.238 4.101 4.340 -0.002 0.000 0.208 273 L C 2.549 179.281 176.870 -0.229 0.000 1.073 273 L CA 1.994 56.623 54.840 -0.352 0.000 0.745 273 L CB -0.920 40.990 42.059 -0.248 0.000 0.894 273 L HN 0.278 nan 8.230 nan 0.000 0.432 274 E N 0.380 120.498 120.200 -0.136 0.000 2.118 274 E HA -0.287 4.062 4.350 -0.002 0.000 0.195 274 E C 1.889 178.431 176.600 -0.097 0.000 0.992 274 E CA 1.576 57.925 56.400 -0.084 0.000 0.804 274 E CB 0.153 29.807 29.700 -0.077 0.000 0.741 274 E HN 0.576 nan 8.360 nan 0.000 0.458 275 Q N -0.697 119.017 119.800 -0.143 0.000 2.360 275 Q HA 0.039 4.378 4.340 -0.002 0.000 0.202 275 Q C 0.223 176.113 176.000 -0.183 0.000 0.915 275 Q CA 0.362 56.085 55.803 -0.134 0.000 0.943 275 Q CB -0.016 28.659 28.738 -0.105 0.000 1.064 275 Q HN 0.166 nan 8.270 nan 0.000 0.511 276 H N 1.166 120.036 119.070 -0.334 0.000 2.646 276 H HA 0.112 4.667 4.556 -0.002 0.000 0.325 276 H C 0.260 175.486 175.328 -0.170 0.000 1.075 276 H CA -0.023 55.826 56.048 -0.332 0.000 1.421 276 H CB 1.430 30.869 29.762 -0.538 0.000 1.461 276 H HN 0.140 nan 8.280 nan 0.000 0.525 277 E N 3.502 123.515 120.200 -0.312 0.000 2.147 277 E HA -0.178 4.171 4.350 -0.002 0.000 0.199 277 E C 1.408 178.046 176.600 0.064 0.000 1.005 277 E CA 1.407 57.742 56.400 -0.108 0.000 0.810 277 E CB 0.207 29.808 29.700 -0.165 0.000 0.736 277 E HN 0.576 nan 8.360 nan 0.000 0.460 278 K N -0.485 120.083 120.400 0.280 0.000 2.418 278 K HA 0.022 4.341 4.320 -0.002 0.000 0.195 278 K C 0.124 176.802 176.600 0.131 0.000 1.035 278 K CA 0.193 56.594 56.287 0.191 0.000 1.003 278 K CB 0.508 33.122 32.500 0.190 0.000 0.793 278 K HN 0.120 nan 8.250 nan 0.000 0.494 279 I N 1.307 121.949 120.570 0.119 0.000 2.359 279 I HA 0.029 4.198 4.170 -0.002 0.000 0.294 279 I C 1.515 177.689 176.117 0.095 0.000 0.987 279 I CA -0.164 61.201 61.300 0.109 0.000 1.225 279 I CB 1.680 39.703 38.000 0.039 0.000 1.366 279 I HN -0.267 nan 8.210 nan 0.000 0.466 280 V N 5.326 125.312 119.914 0.119 0.000 2.599 280 V HA 0.095 4.214 4.120 -0.002 0.000 0.245 280 V C 0.838 176.989 176.094 0.094 0.000 1.046 280 V CA 1.151 63.506 62.300 0.092 0.000 1.065 280 V CB -0.136 31.741 31.823 0.091 0.000 0.703 280 V HN 0.721 nan 8.190 nan 0.000 0.464 281 K N -0.781 119.700 120.400 0.135 0.000 2.572 281 K HA 0.522 4.841 4.320 -0.002 0.000 0.263 281 K C -2.107 174.620 176.600 0.211 0.000 0.932 281 K CA -0.386 55.988 56.287 0.144 0.000 0.838 281 K CB 2.899 35.483 32.500 0.140 0.000 1.366 281 K HN -0.095 nan 8.250 nan 0.000 0.425 282 V N 2.816 122.848 119.914 0.197 0.000 2.444 282 V HA 0.305 4.424 4.120 -0.002 0.000 0.294 282 V C -0.820 175.410 176.094 0.227 0.000 1.022 282 V CA -0.991 61.459 62.300 0.250 0.000 0.850 282 V CB 1.614 33.520 31.823 0.138 0.000 0.992 282 V HN 0.631 nan 8.190 nan 0.000 0.426 283 N N 3.626 122.487 118.700 0.268 0.000 2.918 283 N HA 0.250 4.989 4.740 -0.002 0.000 0.247 283 N C -0.643 174.702 175.510 -0.275 0.000 1.117 283 N CA -0.107 52.997 53.050 0.090 0.000 1.005 283 N CB -0.145 38.499 38.487 0.262 0.000 1.297 283 N HN 0.687 nan 8.380 nan 0.000 0.513 284 H N 2.189 120.875 119.070 -0.640 0.000 2.609 284 H HA 0.306 4.861 4.556 -0.002 0.000 0.344 284 H C -2.132 172.666 175.328 -0.883 0.000 1.040 284 H CA -2.096 53.528 56.048 -0.706 0.000 1.216 284 H CB 2.296 31.581 29.762 -0.795 0.000 1.529 284 H HN 0.191 nan 8.280 nan 0.000 0.519 285 P HA -0.007 nan 4.420 nan 0.000 0.230 285 P C 1.076 178.293 177.300 -0.139 0.000 1.158 285 P CA 0.903 63.839 63.100 -0.273 0.000 0.769 285 P CB 0.087 31.758 31.700 -0.048 0.000 0.807 286 G N -0.451 108.095 108.800 -0.424 0.000 2.880 286 G HA2 0.109 4.068 3.960 -0.002 0.000 0.209 286 G HA3 0.109 4.068 3.960 -0.002 0.000 0.209 286 G C 0.583 175.209 174.900 -0.456 0.000 1.157 286 G CA -0.152 44.446 45.100 -0.836 0.000 0.779 286 G HN 0.204 nan 8.290 nan 0.000 0.539 287 L N 0.527 121.519 121.223 -0.386 0.000 2.349 287 L HA 0.252 4.591 4.340 -0.002 0.000 0.275 287 L C 1.335 177.908 176.870 -0.494 0.000 1.115 287 L CA -0.397 54.213 54.840 -0.384 0.000 0.820 287 L CB 1.411 43.328 42.059 -0.236 0.000 1.135 287 L HN 0.136 nan 8.230 nan 0.000 0.445 288 E N 0.717 120.620 120.200 -0.495 0.000 2.265 288 E HA -0.172 4.177 4.350 -0.002 0.000 0.196 288 E C 1.786 178.299 176.600 -0.145 0.000 0.996 288 E CA 1.338 57.482 56.400 -0.426 0.000 0.832 288 E CB 0.192 29.746 29.700 -0.243 0.000 0.756 288 E HN 0.790 nan 8.360 nan 0.000 0.491 289 S N -0.023 115.632 115.700 -0.074 0.000 2.522 289 S HA -0.053 4.416 4.470 -0.002 0.000 0.227 289 S C 0.457 175.111 174.600 0.091 0.000 0.986 289 S CA -0.277 57.928 58.200 0.008 0.000 0.929 289 S CB -0.120 63.087 63.200 0.011 0.000 0.769 289 S HN 0.126 nan 8.310 nan 0.000 0.529 290 F N 4.351 124.273 119.950 -0.046 0.000 2.438 290 F HA 0.479 5.005 4.527 -0.002 0.000 0.356 290 F C -2.649 173.187 175.800 0.060 0.000 1.099 290 F CA -2.946 55.064 58.000 0.017 0.000 1.185 290 F CB 0.458 39.476 39.000 0.029 0.000 1.115 290 F HN -0.032 nan 8.300 nan 0.000 0.526 291 P HA 0.218 nan 4.420 nan 0.000 0.263 291 P C 0.409 177.492 177.300 -0.362 0.000 1.195 291 P CA 0.960 63.836 63.100 -0.374 0.000 0.762 291 P CB 0.579 32.041 31.700 -0.397 0.000 0.799 292 G N 2.201 110.959 108.800 -0.069 0.000 2.175 292 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.244 292 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.244 292 G C 1.236 176.262 174.900 0.209 0.000 0.982 292 G CA 0.393 45.523 45.100 0.050 0.000 0.641 292 G HN 0.714 nan 8.290 nan 0.000 0.527 293 H N 0.967 120.154 119.070 0.194 0.000 2.357 293 H HA -0.134 4.421 4.556 -0.002 0.000 0.296 293 H C 2.029 177.444 175.328 0.145 0.000 1.108 293 H CA 2.185 58.353 56.048 0.200 0.000 1.273 293 H CB 0.128 29.983 29.762 0.155 0.000 1.367 293 H HN 0.463 nan 8.280 nan 0.000 0.498 294 D N 0.339 120.743 120.400 0.006 0.000 2.144 294 D HA -0.087 4.552 4.640 -0.002 0.000 0.200 294 D C 2.502 178.772 176.300 -0.050 0.000 0.978 294 D CA 0.812 54.775 54.000 -0.063 0.000 0.833 294 D CB -0.230 40.582 40.800 0.019 0.000 0.961 294 D HN 0.466 nan 8.370 nan 0.000 0.470 295 I N 1.124 121.696 120.570 0.003 0.000 2.202 295 I HA -0.229 3.940 4.170 -0.002 0.000 0.242 295 I C 2.462 178.594 176.117 0.025 0.000 1.091 295 I CA 0.987 62.297 61.300 0.017 0.000 1.368 295 I CB -0.179 37.842 38.000 0.035 0.000 1.058 295 I HN -0.083 nan 8.210 nan 0.000 0.410 296 A N 1.711 124.570 122.820 0.066 0.000 1.883 296 A HA -0.282 4.037 4.320 -0.002 0.000 0.217 296 A C 2.329 179.948 177.584 0.059 0.000 1.186 296 A CA 2.341 54.453 52.037 0.125 0.000 0.624 296 A CB -0.714 18.453 19.000 0.279 0.000 0.822 296 A HN 0.557 nan 8.150 nan 0.000 0.444 297 K N -0.393 119.979 120.400 -0.047 0.000 2.211 297 K HA -0.095 4.224 4.320 -0.002 0.000 0.203 297 K C 1.715 178.269 176.600 -0.076 0.000 1.050 297 K CA 1.690 57.925 56.287 -0.088 0.000 0.945 297 K CB -0.172 32.200 32.500 -0.213 0.000 0.732 297 K HN 0.385 nan 8.250 nan 0.000 0.451 298 K N 0.425 120.792 120.400 -0.055 0.000 2.186 298 K HA 0.012 4.331 4.320 -0.002 0.000 0.202 298 K C 1.986 178.572 176.600 -0.023 0.000 1.052 298 K CA 1.000 57.266 56.287 -0.034 0.000 0.965 298 K CB 0.259 32.746 32.500 -0.022 0.000 0.746 298 K HN 0.258 nan 8.250 nan 0.000 0.457 299 Q N -0.646 119.145 119.800 -0.015 0.000 2.384 299 Q HA 0.199 4.538 4.340 -0.002 0.000 0.207 299 Q C 0.323 176.321 176.000 -0.004 0.000 0.904 299 Q CA 0.265 56.068 55.803 -0.001 0.000 0.933 299 Q CB 0.680 29.427 28.738 0.014 0.000 1.077 299 Q HN 0.210 nan 8.270 nan 0.000 0.522 300 M N -1.611 117.967 119.600 -0.036 0.000 2.796 300 M HA 0.317 4.796 4.480 -0.002 0.000 0.303 300 M C 0.181 176.396 176.300 -0.141 0.000 1.240 300 M CA -0.376 54.885 55.300 -0.064 0.000 0.831 300 M CB 1.965 34.511 32.600 -0.090 0.000 1.750 300 M HN -0.342 nan 8.290 nan 0.000 0.484 301 T N -0.154 114.312 114.554 -0.147 0.000 3.091 301 T HA 0.479 4.828 4.350 -0.002 0.000 0.277 301 T C -0.107 174.351 174.700 -0.403 0.000 0.996 301 T CA 0.259 62.279 62.100 -0.134 0.000 0.897 301 T CB 0.326 69.222 68.868 0.047 0.000 1.109 301 T HN 0.918 nan 8.240 nan 0.000 0.534 302 G N 0.099 108.405 108.800 -0.825 0.000 2.321 302 G HA2 0.488 4.447 3.960 -0.002 0.000 0.296 302 G HA3 0.488 4.447 3.960 -0.002 0.000 0.296 302 G C -2.429 171.626 174.900 -1.408 0.000 1.287 302 G CA -0.746 43.390 45.100 -1.606 0.000 0.846 302 G HN 0.152 nan 8.290 nan 0.000 0.508 303 Y N -0.462 119.455 120.300 -0.639 0.000 2.477 303 Y HA 0.621 5.170 4.550 -0.002 0.000 0.347 303 Y C 0.988 176.865 175.900 -0.038 0.000 0.981 303 Y CA -0.239 57.759 58.100 -0.170 0.000 1.033 303 Y CB 2.235 40.689 38.460 -0.011 0.000 1.245 303 Y HN 0.876 nan 8.280 nan 0.000 0.455 304 G N 0.161 109.051 108.800 0.149 0.000 2.611 304 G HA2 0.336 4.295 3.960 -0.002 0.000 0.273 304 G HA3 0.336 4.295 3.960 -0.002 0.000 0.273 304 G C 0.351 175.315 174.900 0.106 0.000 1.305 304 G CA -0.129 44.958 45.100 -0.023 0.000 1.010 304 G HN 0.726 nan 8.290 nan 0.000 0.509 305 S N -1.957 113.846 115.700 0.172 0.000 2.749 305 S HA 0.267 4.736 4.470 -0.002 0.000 0.246 305 S C 0.243 175.021 174.600 0.297 0.000 1.023 305 S CA -0.328 58.056 58.200 0.308 0.000 1.012 305 S CB 0.366 63.789 63.200 0.372 0.000 0.942 305 S HN 0.398 nan 8.310 nan 0.000 0.531 306 T N 3.614 118.229 114.554 0.101 0.000 2.749 306 T HA 0.685 5.034 4.350 -0.002 0.000 0.287 306 T C -0.707 174.055 174.700 0.103 0.000 0.970 306 T CA -0.481 61.563 62.100 -0.093 0.000 0.980 306 T CB 0.262 68.785 68.868 -0.575 0.000 0.924 306 T HN 0.507 nan 8.240 nan 0.000 0.456 307 F N 1.605 121.573 119.950 0.029 0.000 2.745 307 F HA 0.851 5.377 4.527 -0.002 0.000 0.316 307 F C -2.146 173.749 175.800 0.159 0.000 1.155 307 F CA -1.816 56.230 58.000 0.077 0.000 0.937 307 F CB 0.941 39.932 39.000 -0.014 0.000 1.361 307 F HN 0.371 nan 8.300 nan 0.000 0.472 308 L N 2.342 123.762 121.223 0.329 0.000 2.342 308 L HA 0.827 5.166 4.340 -0.002 0.000 0.271 308 L C -1.186 175.908 176.870 0.374 0.000 1.008 308 L CA -0.889 54.050 54.840 0.165 0.000 0.818 308 L CB 1.749 43.874 42.059 0.110 0.000 1.296 308 L HN 0.710 nan 8.230 nan 0.000 0.427 309 F N 0.468 120.494 119.950 0.126 0.000 2.613 309 F HA 0.654 5.180 4.527 -0.002 0.000 0.314 309 F C -0.731 175.131 175.800 0.103 0.000 1.075 309 F CA -0.946 57.145 58.000 0.151 0.000 0.945 309 F CB 1.335 40.443 39.000 0.180 0.000 1.310 309 F HN 0.533 nan 8.300 nan 0.000 0.467 310 E N 3.240 123.597 120.200 0.263 0.000 2.133 310 E HA 0.350 4.699 4.350 -0.002 0.000 0.274 310 E C -0.768 175.953 176.600 0.202 0.000 0.930 310 E CA -0.875 55.615 56.400 0.151 0.000 0.770 310 E CB 0.927 30.705 29.700 0.130 0.000 1.104 310 E HN 0.579 nan 8.360 nan 0.000 0.403 311 M N 3.002 122.693 119.600 0.152 0.000 2.219 311 M HA 0.217 4.696 4.480 -0.002 0.000 0.280 311 M C 0.957 177.322 176.300 0.109 0.000 1.189 311 M CA 0.023 55.413 55.300 0.149 0.000 1.010 311 M CB 0.259 32.933 32.600 0.122 0.000 1.422 311 M HN 0.467 nan 8.290 nan 0.000 0.504 312 K N 0.221 120.675 120.400 0.090 0.000 2.366 312 K HA 0.007 4.326 4.320 -0.002 0.000 0.198 312 K C 0.310 176.954 176.600 0.074 0.000 1.044 312 K CA 0.531 56.861 56.287 0.072 0.000 0.973 312 K CB 0.159 32.692 32.500 0.054 0.000 0.767 312 K HN 0.790 nan 8.250 nan 0.000 0.475 313 S N -1.947 113.805 115.700 0.086 0.000 2.587 313 S HA 0.148 4.617 4.470 -0.002 0.000 0.269 313 S C 0.168 174.859 174.600 0.150 0.000 1.154 313 S CA -1.008 57.259 58.200 0.113 0.000 0.824 313 S CB 0.209 63.458 63.200 0.082 0.000 1.118 313 S HN 0.107 nan 8.310 nan 0.000 0.462 314 F N 1.628 121.600 119.950 0.037 0.000 2.134 314 F HA -0.012 4.514 4.527 -0.002 0.000 0.299 314 F C 2.054 177.849 175.800 -0.009 0.000 1.097 314 F CA 2.107 60.124 58.000 0.028 0.000 1.264 314 F CB -0.148 38.870 39.000 0.030 0.000 1.001 314 F HN 0.752 nan 8.300 nan 0.000 0.479 315 E N 0.783 120.870 120.200 -0.188 0.000 2.110 315 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 315 E C 2.261 178.745 176.600 -0.194 0.000 0.988 315 E CA 1.238 57.478 56.400 -0.267 0.000 0.804 315 E CB -0.614 29.040 29.700 -0.077 0.000 0.745 315 E HN 0.504 nan 8.360 nan 0.000 0.458 316 A N 0.887 123.653 122.820 -0.090 0.000 1.933 316 A HA -0.078 4.241 4.320 -0.002 0.000 0.218 316 A C 2.350 179.904 177.584 -0.050 0.000 1.175 316 A CA 1.787 53.799 52.037 -0.043 0.000 0.628 316 A CB -0.779 18.228 19.000 0.011 0.000 0.814 316 A HN 0.288 nan 8.150 nan 0.000 0.444 317 A N 0.262 123.032 122.820 -0.083 0.000 1.902 317 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 317 A C 2.138 179.631 177.584 -0.152 0.000 1.181 317 A CA 2.038 54.034 52.037 -0.068 0.000 0.623 317 A CB -0.468 18.527 19.000 -0.007 0.000 0.818 317 A HN 0.622 nan 8.150 nan 0.000 0.443 318 K N 0.009 120.204 120.400 -0.342 0.000 2.097 318 K HA -0.174 4.145 4.320 -0.002 0.000 0.205 318 K C 2.088 178.618 176.600 -0.116 0.000 1.050 318 K CA 1.799 57.889 56.287 -0.327 0.000 0.938 318 K CB -0.218 31.944 32.500 -0.563 0.000 0.718 318 K HN 0.396 nan 8.250 nan 0.000 0.442 319 K N 0.542 120.912 120.400 -0.050 0.000 2.057 319 K HA -0.152 4.167 4.320 -0.002 0.000 0.206 319 K C 2.222 178.958 176.600 0.227 0.000 1.050 319 K CA 1.163 57.526 56.287 0.126 0.000 0.935 319 K CB -0.167 32.346 32.500 0.022 0.000 0.715 319 K HN 0.183 nan 8.250 nan 0.000 0.439 320 L N 1.261 122.542 121.223 0.097 0.000 1.970 320 L HA -0.167 4.172 4.340 -0.002 0.000 0.212 320 L C 2.188 179.118 176.870 0.100 0.000 1.071 320 L CA 1.876 56.783 54.840 0.111 0.000 0.751 320 L CB -0.387 41.741 42.059 0.116 0.000 0.889 320 L HN 0.270 nan 8.230 nan 0.000 0.432 321 M N -0.934 118.691 119.600 0.041 0.000 2.202 321 M HA -0.205 4.274 4.480 -0.002 0.000 0.262 321 M C 1.583 177.864 176.300 -0.032 0.000 1.063 321 M CA 1.697 57.002 55.300 0.009 0.000 1.097 321 M CB -0.320 32.264 32.600 -0.027 0.000 1.382 321 M HN 0.367 nan 8.290 nan 0.000 0.413 322 E N -1.549 118.599 120.200 -0.086 0.000 2.474 322 E HA -0.013 4.336 4.350 -0.002 0.000 0.195 322 E C 0.053 176.365 176.600 -0.480 0.000 1.039 322 E CA 0.285 56.522 56.400 -0.271 0.000 0.881 322 E CB 0.220 29.705 29.700 -0.357 0.000 0.970 322 E HN 0.618 nan 8.360 nan 0.000 0.486 323 H N -0.425 118.645 119.070 0.001 0.000 2.575 323 H HA 0.264 4.819 4.556 -0.001 0.000 0.256 323 H C -0.444 174.893 175.328 0.015 0.000 1.162 323 H CA -0.212 55.843 56.048 0.010 0.000 0.969 323 H CB 0.481 30.253 29.762 0.017 0.000 1.796 323 H HN -0.086 nan 8.280 nan 0.000 0.607 324 L N 0.475 121.737 121.223 0.065 0.000 2.357 324 L HA 0.322 4.661 4.340 -0.002 0.000 0.273 324 L C 0.673 177.560 176.870 0.028 0.000 1.080 324 L CA -0.253 54.617 54.840 0.050 0.000 0.803 324 L CB 1.755 43.839 42.059 0.041 0.000 1.174 324 L HN 0.135 nan 8.230 nan 0.000 0.443 325 K N 0.859 121.274 120.400 0.026 0.000 2.399 325 K HA 0.130 4.449 4.320 -0.002 0.000 0.196 325 K C 1.149 177.754 176.600 0.009 0.000 1.103 325 K CA 0.147 56.444 56.287 0.016 0.000 0.986 325 K CB 0.786 33.298 32.500 0.019 0.000 0.952 325 K HN 0.377 nan 8.250 nan 0.000 0.541 326 V N 0.358 120.277 119.914 0.009 0.000 2.627 326 V HA 0.015 4.134 4.120 -0.002 0.000 0.239 326 V C 0.790 176.889 176.094 0.008 0.000 1.077 326 V CA 0.129 62.432 62.300 0.005 0.000 1.103 326 V CB 0.192 32.015 31.823 0.000 0.000 0.802 326 V HN 0.193 nan 8.190 nan 0.000 0.482 327 C N 1.702 121.010 119.300 0.013 0.000 2.662 327 C HA 0.396 4.855 4.460 -0.002 0.000 0.420 327 C C 0.853 175.849 174.990 0.009 0.000 1.314 327 C CA -0.125 58.902 59.018 0.016 0.000 1.963 327 C CB -0.579 27.178 27.740 0.028 0.000 2.686 327 C HN 0.442 nan 8.230 nan 0.000 0.609 328 T N 3.465 118.022 114.554 0.005 0.000 2.771 328 T HA 0.341 4.690 4.350 -0.002 0.000 0.281 328 T C -0.258 174.442 174.700 -0.000 0.000 0.982 328 T CA -0.300 61.800 62.100 -0.001 0.000 0.978 328 T CB 0.933 69.799 68.868 -0.003 0.000 0.930 328 T HN 0.502 nan 8.240 nan 0.000 0.447 329 L N 4.443 125.665 121.223 -0.003 0.000 2.485 329 L HA 0.574 4.913 4.340 -0.002 0.000 0.279 329 L C -0.038 176.835 176.870 0.005 0.000 1.124 329 L CA 0.531 55.371 54.840 0.000 0.000 0.888 329 L CB -1.276 40.777 42.059 -0.010 0.000 1.217 329 L HN 0.863 nan 8.230 nan 0.000 0.464 330 A N 3.837 126.663 122.820 0.010 0.000 2.590 330 A HA 0.587 4.906 4.320 -0.002 0.000 0.294 330 A C -0.701 176.894 177.584 0.018 0.000 1.046 330 A CA -0.235 51.809 52.037 0.012 0.000 0.684 330 A CB 0.499 19.501 19.000 0.003 0.000 1.279 330 A HN 0.997 nan 8.150 nan 0.000 0.415 331 V N -0.277 119.653 119.914 0.027 0.000 3.489 331 V HA 0.879 4.998 4.120 -0.002 0.000 0.297 331 V C 0.646 176.746 176.094 0.010 0.000 1.071 331 V CA 0.624 62.947 62.300 0.038 0.000 1.074 331 V CB 0.813 32.675 31.823 0.065 0.000 1.188 331 V HN 2.929 nan 8.190 nan 0.000 0.458 332 S N -0.099 115.605 115.700 0.007 0.000 4.064 332 S HA 0.020 4.489 4.470 -0.002 0.000 0.651 332 S C -0.980 173.565 174.600 -0.091 0.000 1.268 332 S CA 0.580 58.754 58.200 -0.045 0.000 1.421 332 S CB -1.243 61.925 63.200 -0.053 0.000 0.335 332 S HN 2.586 nan 8.310 nan 0.000 1.550 333 L N -1.774 119.343 121.223 -0.175 0.000 2.999 333 L HA 0.818 5.157 4.340 -0.002 0.000 0.274 333 L C 0.947 177.520 176.870 -0.494 0.000 1.044 333 L CA -0.068 54.593 54.840 -0.300 0.000 0.943 333 L CB 0.743 42.593 42.059 -0.348 0.000 1.522 333 L HN 2.272 nan 8.230 nan 0.000 0.400 334 G N -0.878 107.439 108.800 -0.806 0.000 2.148 334 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.254 334 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.254 334 G C 0.234 174.773 174.900 -0.603 0.000 0.981 334 G CA 0.202 44.425 45.100 -1.463 0.000 0.670 334 G HN 0.915 nan 8.290 nan 0.000 0.528 335 C N -1.057 118.064 119.300 -0.298 0.000 2.403 335 C HA 0.594 5.053 4.460 -0.002 0.000 0.361 335 C C 2.266 177.273 174.990 0.027 0.000 1.274 335 C CA 0.159 59.107 59.018 -0.116 0.000 2.433 335 C CB 1.212 28.897 27.740 -0.092 0.000 2.323 335 C HN 0.506 nan 8.230 nan 0.000 0.614 336 V N 2.116 122.003 119.914 -0.044 0.000 2.719 336 V HA 0.010 4.129 4.120 -0.002 0.000 0.252 336 V C 0.897 176.981 176.094 -0.016 0.000 1.065 336 V CA 1.986 64.252 62.300 -0.057 0.000 1.086 336 V CB -0.464 31.213 31.823 -0.243 0.000 0.700 336 V HN 0.947 nan 8.190 nan 0.000 0.467 337 D N -0.981 119.411 120.400 -0.014 0.000 2.217 337 D HA 0.126 4.765 4.640 -0.002 0.000 0.248 337 D C -0.290 176.019 176.300 0.016 0.000 1.008 337 D CA -0.291 53.709 54.000 -0.000 0.000 0.914 337 D CB 1.340 42.134 40.800 -0.009 0.000 1.182 337 D HN 0.026 nan 8.370 nan 0.000 0.451 338 T N 1.493 116.060 114.554 0.022 0.000 2.870 338 T HA 0.273 4.622 4.350 -0.002 0.000 0.300 338 T C -0.030 174.672 174.700 0.004 0.000 0.989 338 T CA -0.389 61.726 62.100 0.025 0.000 1.139 338 T CB 0.227 69.115 68.868 0.034 0.000 0.920 338 T HN 0.178 nan 8.240 nan 0.000 0.537 339 L N 3.508 124.724 121.223 -0.012 0.000 2.333 339 L HA 0.711 5.050 4.340 -0.002 0.000 0.269 339 L C -0.156 176.704 176.870 -0.016 0.000 1.010 339 L CA -0.918 53.910 54.840 -0.020 0.000 0.818 339 L CB 1.638 43.672 42.059 -0.042 0.000 1.306 339 L HN 0.638 nan 8.230 nan 0.000 0.430 340 I N 1.056 121.623 120.570 -0.004 0.000 2.752 340 I HA 0.527 4.696 4.170 -0.002 0.000 0.295 340 I C -1.513 174.612 176.117 0.012 0.000 1.219 340 I CA -0.190 61.111 61.300 0.002 0.000 1.030 340 I CB 2.411 40.428 38.000 0.028 0.000 1.259 340 I HN 0.868 nan 8.210 nan 0.000 0.423 341 E N 4.856 125.064 120.200 0.013 0.000 2.437 341 E HA 0.358 4.707 4.350 -0.002 0.000 0.280 341 E C -1.703 174.947 176.600 0.082 0.000 1.044 341 E CA -0.820 55.612 56.400 0.054 0.000 0.826 341 E CB 1.187 30.924 29.700 0.061 0.000 1.358 341 E HN 0.528 nan 8.360 nan 0.000 0.459 342 H N 1.422 120.499 119.070 0.012 0.000 2.691 342 H HA 0.274 4.828 4.556 -0.002 0.000 0.281 342 H C -2.035 173.322 175.328 0.050 0.000 1.121 342 H CA -2.316 53.745 56.048 0.023 0.000 1.254 342 H CB 1.363 31.167 29.762 0.070 0.000 1.390 342 H HN 0.317 nan 8.280 nan 0.000 0.491 343 P HA -0.183 nan 4.420 nan 0.000 0.216 343 P C 1.372 178.605 177.300 -0.111 0.000 1.153 343 P CA 1.943 65.005 63.100 -0.062 0.000 0.858 343 P CB 0.195 31.823 31.700 -0.120 0.000 0.789 344 A N -0.309 122.292 122.820 -0.365 0.000 1.978 344 A HA -0.165 4.154 4.320 -0.002 0.000 0.220 344 A C 2.070 179.613 177.584 -0.067 0.000 1.170 344 A CA 2.344 54.235 52.037 -0.243 0.000 0.636 344 A CB -1.219 17.584 19.000 -0.329 0.000 0.810 344 A HN 0.375 nan 8.150 nan 0.000 0.448 345 S N -3.073 112.659 115.700 0.053 0.000 2.629 345 S HA 0.511 4.980 4.470 -0.002 0.000 0.236 345 S C 0.938 175.610 174.600 0.119 0.000 1.010 345 S CA 0.169 58.458 58.200 0.147 0.000 0.981 345 S CB 0.048 63.413 63.200 0.275 0.000 0.919 345 S HN 0.434 nan 8.310 nan 0.000 0.514 346 M N 1.128 120.786 119.600 0.097 0.000 3.130 346 M HA 0.182 4.661 4.480 -0.002 0.000 0.164 346 M C 2.160 178.492 176.300 0.054 0.000 1.938 346 M CA 0.863 56.213 55.300 0.082 0.000 1.581 346 M CB -0.614 32.051 32.600 0.108 0.000 1.028 346 M HN 0.235 nan 8.290 nan 0.000 0.599 347 T N -1.611 112.999 114.554 0.093 0.000 2.929 347 T HA -0.092 4.257 4.350 -0.002 0.000 0.271 347 T C 1.112 175.696 174.700 -0.192 0.000 1.085 347 T CA 1.225 63.359 62.100 0.058 0.000 1.125 347 T CB -0.491 68.513 68.868 0.226 0.000 0.874 347 T HN 0.395 nan 8.240 nan 0.000 0.494 348 H N -0.506 118.535 119.070 -0.048 0.000 2.662 348 H HA 0.616 5.171 4.556 -0.001 0.000 0.268 348 H C 1.980 177.259 175.328 -0.081 0.000 1.152 348 H CA 0.159 56.155 56.048 -0.087 0.000 1.072 348 H CB 0.471 30.188 29.762 -0.075 0.000 1.660 348 H HN 0.472 nan 8.280 nan 0.000 0.584 349 A N 0.980 123.800 122.820 -0.001 0.000 2.015 349 A HA 0.009 4.328 4.320 -0.002 0.000 0.219 349 A C 2.288 179.848 177.584 -0.040 0.000 1.163 349 A CA 1.399 53.429 52.037 -0.012 0.000 0.646 349 A CB -0.165 18.834 19.000 -0.000 0.000 0.806 349 A HN 0.353 nan 8.150 nan 0.000 0.448 350 A N -0.319 122.456 122.820 -0.075 0.000 2.275 350 A HA 0.412 4.731 4.320 -0.002 0.000 0.212 350 A C 1.019 178.549 177.584 -0.091 0.000 1.201 350 A CA 0.534 52.518 52.037 -0.088 0.000 0.843 350 A CB -0.842 18.093 19.000 -0.110 0.000 0.873 350 A HN 1.056 nan 8.150 nan 0.000 0.492 351 V N -0.313 119.556 119.914 -0.074 0.000 2.508 351 V HA 0.398 4.517 4.120 -0.002 0.000 0.281 351 V C -2.780 173.290 176.094 -0.040 0.000 1.041 351 V CA -2.178 60.089 62.300 -0.056 0.000 1.016 351 V CB 0.391 32.206 31.823 -0.014 0.000 0.984 351 V HN 0.200 nan 8.190 nan 0.000 0.478 352 P HA 0.063 nan 4.420 nan 0.000 0.264 352 P C 0.863 178.146 177.300 -0.028 0.000 1.183 352 P CA 0.218 63.295 63.100 -0.038 0.000 0.763 352 P CB 0.493 32.170 31.700 -0.037 0.000 0.807 353 E N 2.890 123.073 120.200 -0.029 0.000 2.164 353 E HA -0.289 4.060 4.350 -0.002 0.000 0.206 353 E C 1.425 178.013 176.600 -0.021 0.000 1.032 353 E CA 2.304 58.688 56.400 -0.026 0.000 0.832 353 E CB -0.505 29.179 29.700 -0.027 0.000 0.742 353 E HN 0.711 nan 8.360 nan 0.000 0.460 354 N N -0.468 118.221 118.700 -0.018 0.000 2.216 354 N HA -0.077 4.662 4.740 -0.002 0.000 0.183 354 N C 2.119 177.624 175.510 -0.009 0.000 1.017 354 N CA 0.978 54.019 53.050 -0.013 0.000 0.861 354 N CB -0.339 38.140 38.487 -0.012 0.000 0.986 354 N HN 0.102 nan 8.380 nan 0.000 0.428 355 I N 0.418 120.983 120.570 -0.008 0.000 2.202 355 I HA -0.180 3.989 4.170 -0.002 0.000 0.242 355 I C 2.726 178.842 176.117 -0.002 0.000 1.091 355 I CA 1.022 62.322 61.300 -0.001 0.000 1.368 355 I CB -0.201 37.800 38.000 0.002 0.000 1.058 355 I HN 0.252 nan 8.210 nan 0.000 0.410 356 M N 0.153 119.748 119.600 -0.007 0.000 2.149 356 M HA -0.259 4.220 4.480 -0.002 0.000 0.261 356 M C 2.512 178.798 176.300 -0.023 0.000 1.064 356 M CA 1.692 56.984 55.300 -0.014 0.000 1.102 356 M CB -0.189 32.400 32.600 -0.018 0.000 1.369 356 M HN 0.123 nan 8.290 nan 0.000 0.408 357 R N -0.026 120.463 120.500 -0.019 0.000 2.075 357 R HA -0.189 4.150 4.340 -0.002 0.000 0.232 357 R C 1.966 178.259 176.300 -0.012 0.000 1.126 357 R CA 1.596 57.686 56.100 -0.017 0.000 0.963 357 R CB -0.041 30.250 30.300 -0.015 0.000 0.858 357 R HN 0.062 nan 8.270 nan 0.000 0.435 358 K N 0.610 121.005 120.400 -0.008 0.000 2.211 358 K HA -0.078 4.241 4.320 -0.002 0.000 0.203 358 K C 1.943 178.541 176.600 -0.003 0.000 1.050 358 K CA 1.363 57.649 56.287 -0.002 0.000 0.945 358 K CB 0.150 32.652 32.500 0.003 0.000 0.732 358 K HN 0.305 nan 8.250 nan 0.000 0.451 359 Q N -1.406 118.388 119.800 -0.010 0.000 2.297 359 Q HA 0.066 4.405 4.340 -0.002 0.000 0.204 359 Q C 0.648 176.631 176.000 -0.028 0.000 0.962 359 Q CA 0.819 56.609 55.803 -0.021 0.000 0.879 359 Q CB 0.310 29.024 28.738 -0.040 0.000 0.947 359 Q HN 0.460 nan 8.270 nan 0.000 0.462 360 G N 1.323 110.107 108.800 -0.026 0.000 2.171 360 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.238 360 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.238 360 G C -0.112 174.766 174.900 -0.037 0.000 1.039 360 G CA -0.221 44.867 45.100 -0.020 0.000 0.759 360 G HN 0.270 nan 8.290 nan 0.000 0.501 361 I N 2.167 122.700 120.570 -0.062 0.000 2.304 361 I HA 0.460 4.629 4.170 -0.002 0.000 0.291 361 I C 0.983 177.055 176.117 -0.076 0.000 1.018 361 I CA 0.164 61.409 61.300 -0.092 0.000 1.260 361 I CB 1.235 39.152 38.000 -0.139 0.000 1.390 361 I HN 0.327 nan 8.210 nan 0.000 0.475 362 T N 2.726 117.238 114.554 -0.068 0.000 2.926 362 T HA 0.461 4.810 4.350 -0.002 0.000 0.289 362 T C -2.290 172.384 174.700 -0.043 0.000 1.054 362 T CA -2.052 60.021 62.100 -0.044 0.000 1.015 362 T CB 1.977 70.841 68.868 -0.006 0.000 1.167 362 T HN 0.167 nan 8.240 nan 0.000 0.526 363 P HA 0.101 nan 4.420 nan 0.000 0.234 363 P C 0.620 178.158 177.300 0.398 0.000 1.167 363 P CA 0.576 63.776 63.100 0.168 0.000 0.763 363 P CB 0.010 31.692 31.700 -0.030 0.000 0.835 364 E N -0.982 119.338 120.200 0.200 0.000 2.481 364 E HA 0.065 4.414 4.350 -0.002 0.000 0.195 364 E C 0.418 177.075 176.600 0.096 0.000 1.047 364 E CA 0.186 56.693 56.400 0.179 0.000 0.867 364 E CB -0.318 29.452 29.700 0.117 0.000 0.858 364 E HN 0.281 nan 8.360 nan 0.000 0.513 365 L N 0.971 122.208 121.223 0.024 0.000 2.326 365 L HA 0.353 4.692 4.340 -0.002 0.000 0.278 365 L C -0.364 176.406 176.870 -0.167 0.000 1.092 365 L CA -0.767 54.016 54.840 -0.095 0.000 0.810 365 L CB 1.148 43.143 42.059 -0.106 0.000 1.153 365 L HN -0.172 nan 8.230 nan 0.000 0.439 366 V N 3.651 123.311 119.914 -0.423 0.000 2.604 366 V HA 0.467 4.586 4.120 -0.002 0.000 0.305 366 V C -0.107 175.635 176.094 -0.586 0.000 1.043 366 V CA -0.744 61.245 62.300 -0.517 0.000 0.888 366 V CB 2.171 33.532 31.823 -0.770 0.000 0.995 366 V HN 0.698 nan 8.190 nan 0.000 0.429 367 R N 3.790 124.123 120.500 -0.278 0.000 2.393 367 R HA 0.685 5.024 4.340 -0.002 0.000 0.310 367 R C -1.375 174.836 176.300 -0.149 0.000 0.968 367 R CA -0.528 55.461 56.100 -0.184 0.000 0.867 367 R CB 1.498 31.771 30.300 -0.044 0.000 1.124 367 R HN 0.783 nan 8.270 nan 0.000 0.450 368 I N 2.197 122.636 120.570 -0.218 0.000 2.474 368 I HA 0.228 4.397 4.170 -0.002 0.000 0.294 368 I C -0.917 175.056 176.117 -0.240 0.000 1.005 368 I CA -0.328 60.856 61.300 -0.193 0.000 1.113 368 I CB 2.135 40.053 38.000 -0.136 0.000 1.289 368 I HN 0.531 nan 8.210 nan 0.000 0.436 369 S N 6.723 122.349 115.700 -0.123 0.000 2.577 369 S HA 0.422 4.891 4.470 -0.002 0.000 0.294 369 S C -0.731 173.870 174.600 0.002 0.000 1.161 369 S CA -0.552 57.589 58.200 -0.097 0.000 1.143 369 S CB 0.420 63.529 63.200 -0.153 0.000 0.991 369 S HN 0.387 nan 8.310 nan 0.000 0.475 370 V N 5.453 125.430 119.914 0.105 0.000 2.508 370 V HA 0.436 4.555 4.120 -0.002 0.000 0.281 370 V C 1.464 177.732 176.094 0.290 0.000 1.041 370 V CA 0.114 62.525 62.300 0.185 0.000 1.016 370 V CB 0.679 32.664 31.823 0.270 0.000 0.984 370 V HN 0.873 nan 8.190 nan 0.000 0.478 371 G N 3.805 112.728 108.800 0.205 0.000 2.531 371 G HA2 0.427 4.386 3.960 -0.002 0.000 0.253 371 G HA3 0.427 4.386 3.960 -0.002 0.000 0.253 371 G C 0.637 175.555 174.900 0.030 0.000 1.439 371 G CA -0.278 44.944 45.100 0.203 0.000 1.056 371 G HN 0.906 nan 8.290 nan 0.000 0.555 372 I N -2.039 118.465 120.570 -0.110 0.000 3.904 372 I HA 0.385 4.554 4.170 -0.002 0.000 0.333 372 I C -0.107 175.968 176.117 -0.069 0.000 1.361 372 I CA -0.313 60.893 61.300 -0.158 0.000 1.116 372 I CB -0.081 37.767 38.000 -0.254 0.000 1.028 372 I HN 0.114 nan 8.210 nan 0.000 0.398 373 E N 2.315 122.495 120.200 -0.033 0.000 2.442 373 E HA -0.042 4.307 4.350 -0.002 0.000 0.260 373 E C 0.019 176.609 176.600 -0.017 0.000 1.148 373 E CA 0.069 56.457 56.400 -0.020 0.000 0.976 373 E CB 0.194 29.889 29.700 -0.009 0.000 0.967 373 E HN 0.386 nan 8.360 nan 0.000 0.454 374 N N 0.244 118.934 118.700 -0.017 0.000 2.411 374 N HA -0.100 4.639 4.740 -0.002 0.000 0.261 374 N C 0.661 176.160 175.510 -0.018 0.000 1.248 374 N CA 0.066 53.106 53.050 -0.016 0.000 0.885 374 N CB 0.694 39.171 38.487 -0.017 0.000 1.062 374 N HN 0.331 nan 8.380 nan 0.000 0.471 375 V N 3.303 123.208 119.914 -0.015 0.000 2.490 375 V HA -0.200 3.919 4.120 -0.002 0.000 0.250 375 V C 1.086 177.148 176.094 -0.053 0.000 1.061 375 V CA 1.944 64.233 62.300 -0.018 0.000 1.064 375 V CB -0.486 31.335 31.823 -0.003 0.000 0.670 375 V HN 0.780 nan 8.190 nan 0.000 0.461 376 D N -0.017 120.350 120.400 -0.054 0.000 2.144 376 D HA -0.161 4.478 4.640 -0.002 0.000 0.199 376 D C 1.831 178.080 176.300 -0.085 0.000 0.984 376 D CA 1.581 55.534 54.000 -0.078 0.000 0.834 376 D CB -0.293 40.474 40.800 -0.054 0.000 0.955 376 D HN 0.510 nan 8.370 nan 0.000 0.465 377 D N 0.432 120.798 120.400 -0.057 0.000 2.117 377 D HA -0.059 4.580 4.640 -0.002 0.000 0.198 377 D C 2.355 178.621 176.300 -0.058 0.000 0.982 377 D CA 0.346 54.316 54.000 -0.048 0.000 0.828 377 D CB -0.157 40.626 40.800 -0.029 0.000 0.967 377 D HN 0.283 nan 8.370 nan 0.000 0.464 378 I N 0.670 121.207 120.570 -0.056 0.000 2.202 378 I HA -0.213 3.956 4.170 -0.002 0.000 0.242 378 I C 2.403 178.454 176.117 -0.111 0.000 1.091 378 I CA 0.767 62.037 61.300 -0.050 0.000 1.368 378 I CB -0.126 37.865 38.000 -0.015 0.000 1.058 378 I HN -0.077 nan 8.210 nan 0.000 0.410 379 I N 0.751 121.203 120.570 -0.197 0.000 2.286 379 I HA -0.271 3.898 4.170 -0.002 0.000 0.248 379 I C 2.732 178.602 176.117 -0.411 0.000 1.115 379 I CA 1.294 62.325 61.300 -0.448 0.000 1.392 379 I CB -0.448 37.189 38.000 -0.605 0.000 1.065 379 I HN 0.181 nan 8.210 nan 0.000 0.418 380 A N 0.181 122.861 122.820 -0.233 0.000 1.969 380 A HA -0.271 4.048 4.320 -0.002 0.000 0.218 380 A C 1.968 179.504 177.584 -0.080 0.000 1.169 380 A CA 2.153 54.105 52.037 -0.142 0.000 0.635 380 A CB -0.583 18.366 19.000 -0.084 0.000 0.810 380 A HN 0.436 nan 8.150 nan 0.000 0.445 381 D N -0.094 120.266 120.400 -0.067 0.000 2.097 381 D HA -0.098 4.541 4.640 -0.002 0.000 0.197 381 D C 1.842 178.140 176.300 -0.004 0.000 0.984 381 D CA 1.225 55.212 54.000 -0.021 0.000 0.826 381 D CB -0.203 40.589 40.800 -0.013 0.000 0.973 381 D HN 0.399 nan 8.370 nan 0.000 0.460 382 L N 0.128 121.338 121.223 -0.022 0.000 2.046 382 L HA -0.127 4.212 4.340 -0.002 0.000 0.208 382 L C 2.600 179.511 176.870 0.068 0.000 1.077 382 L CA 1.215 56.076 54.840 0.035 0.000 0.747 382 L CB -0.476 41.624 42.059 0.068 0.000 0.896 382 L HN 0.058 nan 8.230 nan 0.000 0.432 383 K N 0.393 120.823 120.400 0.050 0.000 2.057 383 K HA -0.255 4.064 4.320 -0.002 0.000 0.207 383 K C 2.201 178.866 176.600 0.109 0.000 1.049 383 K CA 1.762 58.150 56.287 0.168 0.000 0.931 383 K CB 0.048 32.622 32.500 0.124 0.000 0.714 383 K HN 0.361 nan 8.250 nan 0.000 0.440 384 Q N 0.181 120.016 119.800 0.058 0.000 2.119 384 Q HA -0.039 4.300 4.340 -0.002 0.000 0.201 384 Q C 1.845 177.879 176.000 0.057 0.000 0.972 384 Q CA 1.656 57.493 55.803 0.058 0.000 0.847 384 Q CB -0.615 28.148 28.738 0.041 0.000 0.903 384 Q HN 0.288 nan 8.270 nan 0.000 0.433 385 A N 0.967 123.822 122.820 0.057 0.000 1.930 385 A HA -0.013 4.306 4.320 -0.002 0.000 0.217 385 A C 2.139 179.744 177.584 0.034 0.000 1.175 385 A CA 1.265 53.338 52.037 0.060 0.000 0.627 385 A CB -0.690 18.364 19.000 0.090 0.000 0.815 385 A HN 0.404 nan 8.150 nan 0.000 0.443 386 L N -1.238 119.997 121.223 0.021 0.000 2.376 386 L HA -0.047 4.292 4.340 -0.002 0.000 0.219 386 L C 1.862 178.767 176.870 0.058 0.000 1.133 386 L CA 0.946 55.775 54.840 -0.018 0.000 0.816 386 L CB -0.172 41.741 42.059 -0.243 0.000 0.933 386 L HN 0.378 nan 8.230 nan 0.000 0.449 387 E N -0.321 119.928 120.200 0.083 0.000 2.465 387 E HA 0.164 4.513 4.350 -0.002 0.000 0.195 387 E C 0.224 176.866 176.600 0.070 0.000 1.028 387 E CA -0.300 56.160 56.400 0.100 0.000 0.899 387 E CB 0.395 30.170 29.700 0.125 0.000 1.032 387 E HN 0.303 nan 8.360 nan 0.000 0.468 388 L N 2.033 123.278 121.223 0.036 0.000 2.525 388 L HA -0.063 4.276 4.340 -0.002 0.000 0.278 388 L C 1.016 177.929 176.870 0.070 0.000 1.218 388 L CA -0.094 54.765 54.840 0.033 0.000 0.878 388 L CB 0.236 42.252 42.059 -0.072 0.000 1.127 388 L HN 0.372 nan 8.230 nan 0.000 0.492 389 W N 0.000 121.271 121.300 -0.048 0.000 2.388 389 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 389 W CA 0.000 57.321 57.345 -0.040 0.000 1.226 389 W CB 0.000 29.439 29.460 -0.036 0.000 1.126 389 W HN 0.000 nan 8.180 nan 0.000 0.535