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 3g8y_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXYQPEK HAVVKSDRGD GRLLSTYAIV DATA SEQUENCE HEXLKDTHPQ YAYRSGXSAQ EFTQWQDGVR AAXVEIXKFP EIKRQPSPVC DATA SEQUENCE VKTEKKEGYI LEKWEFYPFP KSVSTFLVLK PEHLKGAVPG VLCIPGSGRT DATA SEQUENCE KEGLVGEPGI CDKLTEDYNN PKVSXALNXV KEGYVAVAVD NAAAGEASDL DATA SEQUENCE ECYDKGWNYD YDVVSRFLLE LGWSWLGYTS YLDXQVLNWX KAQSYIRKDR DATA SEQUENCE IVISGFSLGT EPXXVLGVLD KDIYAFVYND FLCQTQERAV VXTKPDKENR DATA SEQUENCE RPFPNSIRHL IPGYWRYFNF PDVVASLAPR PIIFTEGGLD RDFRLVQSAY DATA SEQUENCE AASGKPENAE FHHYPKFADK AVRKDVEHLD EGLDSKTYFE AVNVDPPSHY DATA SEQUENCE FKNELVIPWL RKVLK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.946 174.900 0.076 0.000 0.946 0 G CA 0.000 45.131 45.100 0.052 0.000 0.502 26 Q N 7.727 127.049 119.800 -0.796 0.000 2.334 26 Q HA 0.292 4.631 4.340 -0.001 0.000 0.249 26 Q C -2.426 173.111 176.000 -0.770 0.000 0.909 26 Q CA -1.983 53.423 55.803 -0.662 0.000 0.823 26 Q CB 2.678 31.228 28.738 -0.313 0.000 1.353 26 Q HN 0.375 nan 8.270 nan 0.000 0.433 27 P HA -0.282 nan 4.420 nan 0.000 0.216 27 P C 0.971 178.211 177.300 -0.100 0.000 1.150 27 P CA 1.536 64.494 63.100 -0.237 0.000 0.843 27 P CB 0.283 31.930 31.700 -0.089 0.000 0.787 28 E N 1.343 121.454 120.200 -0.148 0.000 2.265 28 E HA -0.188 4.161 4.350 -0.001 0.000 0.196 28 E C 1.418 177.939 176.600 -0.131 0.000 0.996 28 E CA 1.138 57.474 56.400 -0.106 0.000 0.832 28 E CB -0.861 28.782 29.700 -0.095 0.000 0.756 28 E HN 0.324 nan 8.360 nan 0.000 0.491 29 K N 0.021 120.287 120.400 -0.224 0.000 2.555 29 K HA -0.018 4.301 4.320 -0.001 0.000 0.193 29 K C 1.247 177.637 176.600 -0.350 0.000 1.032 29 K CA 0.540 56.656 56.287 -0.284 0.000 1.004 29 K CB -0.012 32.281 32.500 -0.346 0.000 0.804 29 K HN 0.286 nan 8.250 nan 0.000 0.496 30 H N -1.033 117.992 119.070 -0.076 0.000 2.586 30 H HA 0.222 4.778 4.556 -0.001 0.000 0.273 30 H C 1.618 176.902 175.328 -0.072 0.000 0.997 30 H CA 0.274 56.290 56.048 -0.054 0.000 1.177 30 H CB 0.609 30.354 29.762 -0.029 0.000 1.471 30 H HN 0.179 nan 8.280 nan 0.000 0.538 31 A N 0.995 123.817 122.820 0.003 0.000 1.933 31 A HA -0.044 4.276 4.320 -0.001 0.000 0.218 31 A C 1.295 178.859 177.584 -0.033 0.000 1.175 31 A CA 0.758 52.781 52.037 -0.024 0.000 0.628 31 A CB -0.225 18.754 19.000 -0.034 0.000 0.814 31 A HN 0.072 nan 8.150 nan 0.000 0.444 32 V N 0.962 120.860 119.914 -0.027 0.000 2.407 32 V HA 0.286 4.405 4.120 -0.001 0.000 0.278 32 V C -0.212 175.872 176.094 -0.017 0.000 1.037 32 V CA -0.556 61.730 62.300 -0.022 0.000 0.900 32 V CB 1.448 33.262 31.823 -0.016 0.000 0.983 32 V HN 0.142 nan 8.190 nan 0.000 0.459 33 V N 7.169 127.062 119.914 -0.036 0.000 2.432 33 V HA 0.469 4.588 4.120 -0.001 0.000 0.271 33 V C 0.198 176.306 176.094 0.023 0.000 1.046 33 V CA -0.227 62.060 62.300 -0.022 0.000 0.945 33 V CB 0.674 32.430 31.823 -0.113 0.000 0.992 33 V HN 1.036 nan 8.190 nan 0.000 0.471 34 K N 2.224 122.645 120.400 0.035 0.000 2.575 34 K HA 0.547 4.866 4.320 -0.001 0.000 0.279 34 K C -0.805 175.818 176.600 0.038 0.000 0.969 34 K CA -0.628 55.681 56.287 0.036 0.000 0.868 34 K CB 1.778 34.290 32.500 0.021 0.000 1.457 34 K HN 0.385 nan 8.250 nan 0.000 0.426 35 S N 0.306 116.026 115.700 0.033 0.000 2.564 35 S HA 0.038 4.507 4.470 -0.001 0.000 0.278 35 S C 0.040 174.655 174.600 0.025 0.000 1.333 35 S CA 0.095 58.314 58.200 0.031 0.000 1.048 35 S CB 0.154 63.369 63.200 0.025 0.000 0.900 35 S HN 0.690 nan 8.310 nan 0.000 0.505 36 D N 2.882 123.298 120.400 0.027 0.000 2.388 36 D HA 0.163 4.803 4.640 -0.001 0.000 0.221 36 D C 0.233 176.544 176.300 0.018 0.000 1.133 36 D CA -0.163 53.851 54.000 0.023 0.000 0.831 36 D CB 0.081 40.899 40.800 0.031 0.000 0.962 36 D HN 0.325 nan 8.370 nan 0.000 0.502 37 R N -0.474 120.036 120.500 0.017 0.000 2.532 37 R HA 0.585 4.925 4.340 -0.001 0.000 0.295 37 R C 1.419 177.725 176.300 0.010 0.000 0.968 37 R CA -0.564 55.544 56.100 0.014 0.000 0.916 37 R CB 1.684 31.992 30.300 0.014 0.000 1.124 37 R HN 0.076 nan 8.270 nan 0.000 0.463 38 G N 1.262 110.066 108.800 0.008 0.000 2.448 38 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.219 38 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.219 38 G C 0.801 175.704 174.900 0.005 0.000 1.127 38 G CA 0.971 46.074 45.100 0.006 0.000 0.766 38 G HN 0.772 nan 8.290 nan 0.000 0.552 39 D N -0.719 119.685 120.400 0.007 0.000 2.349 39 D HA 0.199 4.838 4.640 -0.001 0.000 0.224 39 D C 1.791 178.095 176.300 0.007 0.000 1.029 39 D CA 0.725 54.729 54.000 0.006 0.000 0.879 39 D CB -0.561 40.242 40.800 0.006 0.000 0.906 39 D HN 0.468 nan 8.370 nan 0.000 0.528 40 G N 0.271 109.077 108.800 0.009 0.000 2.184 40 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.264 40 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.264 40 G C 0.372 175.281 174.900 0.015 0.000 0.975 40 G CA 0.140 45.246 45.100 0.011 0.000 0.642 40 G HN 0.486 nan 8.290 nan 0.000 0.536 41 R N -0.391 120.118 120.500 0.015 0.000 2.641 41 R HA 0.602 4.941 4.340 -0.001 0.000 0.269 41 R C 0.363 176.677 176.300 0.024 0.000 1.074 41 R CA -0.205 55.905 56.100 0.017 0.000 1.133 41 R CB 0.546 30.855 30.300 0.014 0.000 1.029 41 R HN 0.262 nan 8.270 nan 0.000 0.488 42 L N 2.802 124.042 121.223 0.028 0.000 2.307 42 L HA 0.223 4.562 4.340 -0.001 0.000 0.284 42 L C 0.655 177.546 176.870 0.035 0.000 1.023 42 L CA -0.388 54.474 54.840 0.037 0.000 0.810 42 L CB 1.559 43.646 42.059 0.047 0.000 1.231 42 L HN 0.535 nan 8.230 nan 0.000 0.423 43 L N 1.852 123.098 121.223 0.038 0.000 2.388 43 L HA 0.182 4.521 4.340 -0.001 0.000 0.209 43 L C 1.275 178.169 176.870 0.041 0.000 1.061 43 L CA 0.661 55.522 54.840 0.033 0.000 0.834 43 L CB 0.351 42.427 42.059 0.028 0.000 1.029 43 L HN 0.684 nan 8.230 nan 0.000 0.473 44 S N -1.485 114.248 115.700 0.056 0.000 2.564 44 S HA 0.093 4.562 4.470 -0.001 0.000 0.278 44 S C 1.118 175.769 174.600 0.084 0.000 1.333 44 S CA 0.134 58.376 58.200 0.071 0.000 1.048 44 S CB 0.804 64.058 63.200 0.090 0.000 0.900 44 S HN 0.336 nan 8.310 nan 0.000 0.505 45 T N 2.028 116.629 114.554 0.079 0.000 2.788 45 T HA -0.144 4.205 4.350 -0.001 0.000 0.268 45 T C 1.238 175.988 174.700 0.082 0.000 1.044 45 T CA 1.830 63.969 62.100 0.065 0.000 1.139 45 T CB -0.753 68.146 68.868 0.052 0.000 0.867 45 T HN 0.737 nan 8.240 nan 0.000 0.454 46 Y N 2.258 122.577 120.300 0.031 0.000 2.069 46 Y HA -0.219 4.331 4.550 -0.001 0.000 0.278 46 Y C 2.615 178.551 175.900 0.061 0.000 1.175 46 Y CA 1.412 59.538 58.100 0.043 0.000 1.134 46 Y CB -0.778 37.692 38.460 0.015 0.000 0.965 46 Y HN 0.197 nan 8.280 nan 0.000 0.498 47 A N 0.021 122.973 122.820 0.219 0.000 1.933 47 A HA -0.181 4.139 4.320 -0.001 0.000 0.218 47 A C 2.293 179.929 177.584 0.087 0.000 1.175 47 A CA 1.995 54.124 52.037 0.153 0.000 0.628 47 A CB -1.128 17.950 19.000 0.131 0.000 0.814 47 A HN 0.603 nan 8.150 nan 0.000 0.444 48 I N 0.122 120.723 120.570 0.051 0.000 2.202 48 I HA -0.216 3.954 4.170 -0.001 0.000 0.242 48 I C 2.533 178.648 176.117 -0.003 0.000 1.091 48 I CA 1.574 62.889 61.300 0.026 0.000 1.368 48 I CB -0.277 37.736 38.000 0.021 0.000 1.058 48 I HN 0.348 nan 8.210 nan 0.000 0.410 49 V N -1.753 118.141 119.914 -0.033 0.000 2.453 49 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 49 V C 2.500 178.550 176.094 -0.074 0.000 1.048 49 V CA 1.777 64.043 62.300 -0.056 0.000 1.049 49 V CB -1.151 30.634 31.823 -0.063 0.000 0.672 49 V HN 0.492 nan 8.190 nan 0.000 0.457 50 H N 1.049 119.975 119.070 -0.239 0.000 2.352 50 H HA -0.095 4.460 4.556 -0.001 0.000 0.299 50 H C 1.490 176.747 175.328 -0.118 0.000 1.097 50 H CA 1.906 57.822 56.048 -0.220 0.000 1.311 50 H CB 0.204 29.802 29.762 -0.273 0.000 1.377 50 H HN 0.646 nan 8.280 nan 0.000 0.504 54 K N 0.248 120.445 120.400 -0.338 0.000 2.152 54 K HA -0.100 4.219 4.320 -0.001 0.000 0.206 54 K C 0.379 176.802 176.600 -0.294 0.000 1.048 54 K CA 1.669 57.770 56.287 -0.310 0.000 0.933 54 K CB -0.075 32.263 32.500 -0.271 0.000 0.721 54 K HN 0.368 nan 8.250 nan 0.000 0.447 55 D N 0.285 120.526 120.400 -0.265 0.000 2.340 55 D HA -0.010 4.629 4.640 -0.001 0.000 0.220 55 D C -0.176 175.842 176.300 -0.471 0.000 1.039 55 D CA 0.534 54.355 54.000 -0.298 0.000 0.866 55 D CB 0.292 41.017 40.800 -0.125 0.000 0.913 55 D HN -0.007 nan 8.370 nan 0.000 0.523 56 T N 1.350 115.649 114.554 -0.425 0.000 2.749 56 T HA 0.146 4.495 4.350 -0.001 0.000 0.295 56 T C -0.014 174.419 174.700 -0.445 0.000 0.936 56 T CA -0.265 61.637 62.100 -0.330 0.000 1.060 56 T CB 0.707 69.486 68.868 -0.148 0.000 0.904 56 T HN 0.066 nan 8.240 nan 0.000 0.500 57 H N 4.026 123.074 119.070 -0.035 0.000 2.661 57 H HA 0.275 4.830 4.556 -0.001 0.000 0.290 57 H C -2.369 172.950 175.328 -0.014 0.000 1.082 57 H CA -2.367 53.668 56.048 -0.022 0.000 1.234 57 H CB 0.698 30.442 29.762 -0.029 0.000 1.387 57 H HN 0.365 nan 8.280 nan 0.000 0.476 58 P HA -0.033 nan 4.420 nan 0.000 0.264 58 P C 1.204 178.547 177.300 0.072 0.000 1.193 58 P CA 0.149 63.310 63.100 0.102 0.000 0.763 58 P CB 1.098 32.924 31.700 0.211 0.000 0.810 59 Q N 2.556 122.329 119.800 -0.044 0.000 2.096 59 Q HA -0.207 4.132 4.340 -0.001 0.000 0.204 59 Q C 0.108 175.932 176.000 -0.294 0.000 0.982 59 Q CA 1.712 57.380 55.803 -0.224 0.000 0.850 59 Q CB -0.145 28.366 28.738 -0.378 0.000 0.901 59 Q HN 0.523 nan 8.270 nan 0.000 0.422 60 Y N -0.067 120.407 120.300 0.290 0.000 2.746 60 Y HA 0.458 5.008 4.550 -0.001 0.000 0.312 60 Y C 0.090 176.355 175.900 0.609 0.000 1.117 60 Y CA -0.386 57.991 58.100 0.462 0.000 1.324 60 Y CB -0.063 38.621 38.460 0.372 0.000 1.173 60 Y HN 0.100 nan 8.280 nan 0.000 0.529 61 A N 0.123 123.216 122.820 0.455 0.000 2.540 61 A HA 0.006 4.325 4.320 -0.001 0.000 0.239 61 A C -0.456 177.328 177.584 0.334 0.000 1.061 61 A CA -0.226 52.046 52.037 0.392 0.000 0.758 61 A CB -0.297 18.843 19.000 0.232 0.000 0.991 61 A HN 0.497 nan 8.150 nan 0.000 0.502 62 Y N 1.819 122.232 120.300 0.187 0.000 2.511 62 Y HA 0.425 4.974 4.550 -0.002 0.000 0.332 62 Y C 0.626 176.426 175.900 -0.168 0.000 1.177 62 Y CA 1.124 59.107 58.100 -0.195 0.000 1.422 62 Y CB 0.359 38.706 38.460 -0.190 0.000 1.271 62 Y HN 0.946 nan 8.280 nan 0.000 0.550 63 R N 3.737 123.589 120.500 -1.079 0.000 2.561 63 R HA 0.616 4.956 4.340 -0.001 0.000 0.297 63 R C -0.328 175.382 176.300 -0.983 0.000 0.969 63 R CA -0.355 55.317 56.100 -0.713 0.000 0.879 63 R CB 0.225 30.289 30.300 -0.394 0.000 1.178 63 R HN 0.950 nan 8.270 nan 0.000 0.445 64 S N 0.745 116.161 115.700 -0.472 0.000 2.603 64 S HA 0.744 5.214 4.470 -0.001 0.000 0.268 64 S C 0.960 175.456 174.600 -0.173 0.000 1.317 64 S CA 0.317 58.382 58.200 -0.224 0.000 1.012 64 S CB 1.032 64.230 63.200 -0.005 0.000 0.926 64 S HN 2.578 nan 8.310 nan 0.000 0.539 68 A N 0.681 123.554 122.820 0.088 0.000 1.940 68 A HA -0.083 4.236 4.320 -0.001 0.000 0.219 68 A C 2.242 179.934 177.584 0.180 0.000 1.176 68 A CA 2.533 54.644 52.037 0.123 0.000 0.631 68 A CB -1.255 17.787 19.000 0.070 0.000 0.814 68 A HN 1.139 nan 8.150 nan 0.000 0.446 69 Q N -0.291 119.586 119.800 0.128 0.000 2.079 69 Q HA -0.186 4.154 4.340 -0.001 0.000 0.200 69 Q C 1.991 178.077 176.000 0.145 0.000 0.974 69 Q CA 1.982 57.856 55.803 0.118 0.000 0.840 69 Q CB -0.540 28.245 28.738 0.080 0.000 0.898 69 Q HN 0.860 nan 8.270 nan 0.000 0.430 70 E N -0.679 119.609 120.200 0.148 0.000 2.077 70 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 70 E C 1.710 178.456 176.600 0.243 0.000 0.989 70 E CA 1.364 57.860 56.400 0.159 0.000 0.800 70 E CB -0.294 29.473 29.700 0.112 0.000 0.746 70 E HN 0.599 nan 8.360 nan 0.000 0.452 71 F N 1.659 121.696 119.950 0.144 0.000 2.134 71 F HA -0.234 4.292 4.527 -0.002 0.000 0.299 71 F C 2.518 178.500 175.800 0.304 0.000 1.097 71 F CA 1.983 60.127 58.000 0.240 0.000 1.264 71 F CB -0.480 38.625 39.000 0.175 0.000 1.001 71 F HN 0.002 nan 8.300 nan 0.000 0.479 72 T N -1.113 113.588 114.554 0.243 0.000 2.821 72 T HA -0.260 4.089 4.350 -0.001 0.000 0.267 72 T C 1.894 176.613 174.700 0.031 0.000 1.046 72 T CA 1.220 63.377 62.100 0.096 0.000 1.139 72 T CB -0.940 68.002 68.868 0.123 0.000 0.871 72 T HN 0.660 nan 8.240 nan 0.000 0.454 73 Q N -0.471 119.384 119.800 0.090 0.000 2.224 73 Q HA -0.140 4.199 4.340 -0.001 0.000 0.203 73 Q C 2.209 178.261 176.000 0.085 0.000 0.970 73 Q CA 1.212 57.060 55.803 0.075 0.000 0.865 73 Q CB -0.750 28.052 28.738 0.106 0.000 0.922 73 Q HN 0.738 nan 8.270 nan 0.000 0.445 74 W N 1.588 122.855 121.300 -0.054 0.000 2.409 74 W HA -0.069 4.590 4.660 -0.002 0.000 0.299 74 W C 2.281 178.691 176.519 -0.181 0.000 1.203 74 W CA 1.696 59.018 57.345 -0.039 0.000 1.298 74 W CB -0.116 29.327 29.460 -0.028 0.000 1.127 74 W HN 0.192 nan 8.180 nan 0.000 0.528 75 Q N 0.126 119.636 119.800 -0.483 0.000 2.084 75 Q HA -0.229 4.110 4.340 -0.001 0.000 0.202 75 Q C 1.743 177.419 176.000 -0.541 0.000 0.978 75 Q CA 2.106 57.470 55.803 -0.731 0.000 0.844 75 Q CB -0.275 28.174 28.738 -0.482 0.000 0.898 75 Q HN 0.180 nan 8.270 nan 0.000 0.426 76 D N -0.889 119.306 120.400 -0.341 0.000 2.144 76 D HA -0.101 4.538 4.640 -0.001 0.000 0.200 76 D C 1.665 177.746 176.300 -0.366 0.000 0.978 76 D CA 1.304 55.140 54.000 -0.272 0.000 0.833 76 D CB -0.492 40.219 40.800 -0.149 0.000 0.961 76 D HN 0.443 nan 8.370 nan 0.000 0.470 77 G N 0.687 109.208 108.800 -0.464 0.000 2.418 77 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.217 77 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.217 77 G C 1.864 176.048 174.900 -1.194 0.000 1.158 77 G CA 0.627 45.271 45.100 -0.760 0.000 0.771 77 G HN 0.223 nan 8.290 nan 0.000 0.545 78 V N 0.604 119.868 119.914 -1.082 0.000 2.287 78 V HA -0.188 3.931 4.120 -0.001 0.000 0.248 78 V C 2.799 178.646 176.094 -0.411 0.000 1.053 78 V CA 2.220 64.107 62.300 -0.689 0.000 1.027 78 V CB -0.464 30.914 31.823 -0.741 0.000 0.646 78 V HN 0.393 nan 8.190 nan 0.000 0.447 79 R N -0.023 120.224 120.500 -0.423 0.000 2.073 79 R HA -0.146 4.193 4.340 -0.001 0.000 0.234 79 R C 2.345 178.484 176.300 -0.269 0.000 1.134 79 R CA 1.615 57.537 56.100 -0.297 0.000 0.952 79 R CB -0.456 29.692 30.300 -0.253 0.000 0.850 79 R HN 0.486 nan 8.270 nan 0.000 0.433 80 A N 1.208 123.848 122.820 -0.300 0.000 1.908 80 A HA 0.005 4.325 4.320 -0.001 0.000 0.218 80 A C 1.396 178.795 177.584 -0.307 0.000 1.181 80 A CA 1.345 53.230 52.037 -0.253 0.000 0.627 80 A CB -0.758 18.114 19.000 -0.213 0.000 0.818 80 A HN 0.554 nan 8.150 nan 0.000 0.445 84 E N 1.487 121.617 120.200 -0.116 0.000 2.058 84 E HA -0.131 4.218 4.350 -0.001 0.000 0.194 84 E C 1.179 177.789 176.600 0.017 0.000 0.997 84 E CA 1.824 58.190 56.400 -0.058 0.000 0.801 84 E CB 0.027 29.678 29.700 -0.082 0.000 0.746 84 E HN 0.758 nan 8.360 nan 0.000 0.450 88 F N 3.751 123.700 119.950 -0.002 0.000 2.578 88 F HA 0.110 4.636 4.527 -0.002 0.000 0.376 88 F C -1.000 174.650 175.800 -0.250 0.000 1.085 88 F CA -1.687 56.308 58.000 -0.008 0.000 1.260 88 F CB -0.197 38.941 39.000 0.229 0.000 1.095 88 F HN 0.151 nan 8.300 nan 0.000 0.573 89 P HA 0.339 nan 4.420 nan 0.000 0.278 89 P C -1.002 176.251 177.300 -0.078 0.000 1.258 89 P CA -0.361 62.556 63.100 -0.306 0.000 0.811 89 P CB 0.687 32.121 31.700 -0.444 0.000 1.063 90 E N 2.332 122.523 120.200 -0.016 0.000 2.115 90 E HA 0.402 4.751 4.350 -0.001 0.000 0.282 90 E C -0.437 176.199 176.600 0.061 0.000 0.987 90 E CA -0.643 55.793 56.400 0.060 0.000 0.797 90 E CB 0.216 29.943 29.700 0.044 0.000 1.086 90 E HN 0.323 nan 8.360 nan 0.000 0.397 91 I N 2.390 123.031 120.570 0.118 0.000 2.330 91 I HA 0.365 4.534 4.170 -0.001 0.000 0.289 91 I C 0.999 177.179 176.117 0.105 0.000 1.001 91 I CA -1.422 59.956 61.300 0.128 0.000 1.193 91 I CB 0.627 38.748 38.000 0.202 0.000 1.345 91 I HN 0.713 nan 8.210 nan 0.000 0.461 92 K N 6.550 126.999 120.400 0.082 0.000 2.402 92 K HA 0.057 4.376 4.320 -0.001 0.000 0.279 92 K C 0.657 177.302 176.600 0.074 0.000 1.082 92 K CA -0.318 56.008 56.287 0.066 0.000 1.080 92 K CB -0.653 31.878 32.500 0.052 0.000 0.899 92 K HN 0.694 nan 8.250 nan 0.000 0.469 93 R N 2.209 122.750 120.500 0.069 0.000 2.504 93 R HA -0.067 4.272 4.340 -0.001 0.000 0.302 93 R C -0.121 176.223 176.300 0.074 0.000 0.893 93 R CA 0.197 56.341 56.100 0.073 0.000 1.138 93 R CB 0.012 30.350 30.300 0.063 0.000 0.880 93 R HN 0.675 nan 8.270 nan 0.000 0.415 94 Q N 3.100 122.956 119.800 0.094 0.000 2.185 94 Q HA 0.413 4.752 4.340 -0.001 0.000 0.225 94 Q C -1.908 174.160 176.000 0.113 0.000 0.983 94 Q CA -2.093 53.770 55.803 0.100 0.000 0.950 94 Q CB 0.406 29.232 28.738 0.146 0.000 1.176 94 Q HN 0.541 nan 8.270 nan 0.000 0.510 95 P HA 0.088 nan 4.420 nan 0.000 0.270 95 P C -0.612 176.860 177.300 0.287 0.000 1.223 95 P CA 0.059 63.226 63.100 0.111 0.000 0.785 95 P CB 0.505 32.169 31.700 -0.060 0.000 0.923 96 S N 1.933 117.789 115.700 0.259 0.000 2.600 96 S HA 0.276 4.745 4.470 -0.001 0.000 0.265 96 S C -2.103 172.753 174.600 0.426 0.000 1.325 96 S CA -0.744 57.638 58.200 0.304 0.000 1.002 96 S CB -0.625 62.724 63.200 0.248 0.000 0.921 96 S HN 0.385 nan 8.310 nan 0.000 0.554 97 P HA 0.229 nan 4.420 nan 0.000 0.268 97 P C -1.267 176.365 177.300 0.553 0.000 1.208 97 P CA -0.147 63.210 63.100 0.427 0.000 0.777 97 P CB 0.391 32.327 31.700 0.394 0.000 0.875 98 V N 2.145 122.293 119.914 0.390 0.000 2.686 98 V HA 0.187 4.306 4.120 -0.001 0.000 0.306 98 V C -0.248 175.595 176.094 -0.418 0.000 1.065 98 V CA -0.649 61.703 62.300 0.086 0.000 0.894 98 V CB 2.144 34.048 31.823 0.136 0.000 1.004 98 V HN 0.709 nan 8.190 nan 0.000 0.424 99 C N 5.886 124.544 119.300 -1.070 0.000 2.555 99 C HA 0.437 4.896 4.460 -0.001 0.000 0.385 99 C C 1.599 176.201 174.990 -0.648 0.000 1.296 99 C CA 0.293 58.451 59.018 -1.433 0.000 1.757 99 C CB -0.323 26.489 27.740 -1.547 0.000 2.445 99 C HN 0.885 nan 8.230 nan 0.000 0.571 100 V N 2.628 122.243 119.914 -0.498 0.000 3.660 100 V HA 0.390 4.509 4.120 -0.001 0.000 0.276 100 V C 0.435 176.392 176.094 -0.228 0.000 1.317 100 V CA 0.466 62.599 62.300 -0.278 0.000 1.097 100 V CB -0.918 30.790 31.823 -0.192 0.000 0.863 100 V HN 0.849 nan 8.190 nan 0.000 0.438 101 K N -0.282 119.959 120.400 -0.264 0.000 2.572 101 K HA 0.576 4.895 4.320 -0.001 0.000 0.263 101 K C -1.582 174.922 176.600 -0.161 0.000 0.932 101 K CA -0.237 55.944 56.287 -0.176 0.000 0.838 101 K CB 2.459 34.881 32.500 -0.130 0.000 1.366 101 K HN 0.207 nan 8.250 nan 0.000 0.425 102 T N 2.479 116.965 114.554 -0.113 0.000 2.916 102 T HA 0.419 4.768 4.350 -0.001 0.000 0.298 102 T C -1.547 173.113 174.700 -0.067 0.000 1.031 102 T CA -0.746 61.308 62.100 -0.077 0.000 0.993 102 T CB 1.551 70.377 68.868 -0.071 0.000 1.045 102 T HN 0.543 nan 8.240 nan 0.000 0.454 103 E N 0.754 120.918 120.200 -0.060 0.000 2.356 103 E HA 0.624 4.973 4.350 -0.001 0.000 0.275 103 E C -0.626 175.909 176.600 -0.108 0.000 0.904 103 E CA -1.153 55.201 56.400 -0.077 0.000 0.757 103 E CB 1.527 31.181 29.700 -0.077 0.000 1.232 103 E HN 0.548 nan 8.360 nan 0.000 0.442 104 K N 2.579 122.905 120.400 -0.124 0.000 2.234 104 K HA 0.346 4.666 4.320 -0.001 0.000 0.282 104 K C -0.284 176.169 176.600 -0.245 0.000 1.039 104 K CA -0.492 55.694 56.287 -0.169 0.000 0.928 104 K CB 0.631 33.056 32.500 -0.124 0.000 1.039 104 K HN 0.236 nan 8.250 nan 0.000 0.470 105 K N 0.797 120.943 120.400 -0.424 0.000 2.331 105 K HA 0.560 4.879 4.320 -0.001 0.000 0.238 105 K C 0.037 176.362 176.600 -0.458 0.000 1.058 105 K CA -0.438 55.503 56.287 -0.577 0.000 0.871 105 K CB 1.456 33.213 32.500 -1.238 0.000 1.292 105 K HN 0.771 nan 8.250 nan 0.000 0.470 106 E N 0.178 120.198 120.200 -0.300 0.000 1.985 106 E HA 0.343 4.692 4.350 -0.001 0.000 0.268 106 E C 0.921 177.515 176.600 -0.011 0.000 1.219 106 E CA 0.349 56.687 56.400 -0.103 0.000 0.942 106 E CB -1.165 28.532 29.700 -0.005 0.000 1.045 106 E HN 0.724 nan 8.360 nan 0.000 0.413 107 G N 0.965 109.740 108.800 -0.042 0.000 2.175 107 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.244 107 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.244 107 G C 0.124 175.101 174.900 0.129 0.000 0.982 107 G CA 0.808 45.937 45.100 0.049 0.000 0.641 107 G HN 1.953 nan 8.290 nan 0.000 0.527 108 Y N -1.903 118.351 120.300 -0.076 0.000 2.713 108 Y HA 0.761 5.310 4.550 -0.002 0.000 0.335 108 Y C -0.775 175.092 175.900 -0.055 0.000 1.222 108 Y CA -2.389 55.671 58.100 -0.066 0.000 1.061 108 Y CB 0.759 39.200 38.460 -0.032 0.000 1.314 108 Y HN 0.173 nan 8.280 nan 0.000 0.453 109 I N 2.957 123.558 120.570 0.050 0.000 2.404 109 I HA 0.445 4.614 4.170 -0.001 0.000 0.293 109 I C -0.995 175.205 176.117 0.138 0.000 0.992 109 I CA -0.942 60.352 61.300 -0.011 0.000 1.149 109 I CB 1.978 39.974 38.000 -0.007 0.000 1.315 109 I HN 0.655 nan 8.210 nan 0.000 0.446 110 L N 6.568 127.832 121.223 0.069 0.000 2.282 110 L HA 0.491 4.830 4.340 -0.001 0.000 0.288 110 L C -0.623 176.296 176.870 0.082 0.000 1.033 110 L CA -0.161 54.760 54.840 0.134 0.000 0.807 110 L CB 0.934 43.062 42.059 0.116 0.000 1.209 110 L HN 0.627 nan 8.230 nan 0.000 0.423 111 E N 4.558 124.840 120.200 0.137 0.000 2.212 111 E HA 0.344 4.693 4.350 -0.001 0.000 0.268 111 E C -1.356 175.298 176.600 0.091 0.000 0.902 111 E CA -0.894 55.574 56.400 0.113 0.000 0.779 111 E CB 2.533 32.413 29.700 0.299 0.000 1.172 111 E HN 0.363 nan 8.360 nan 0.000 0.409 112 K N 2.745 123.099 120.400 -0.076 0.000 2.244 112 K HA 0.379 4.698 4.320 -0.001 0.000 0.260 112 K C -1.671 174.729 176.600 -0.333 0.000 0.951 112 K CA -0.562 55.645 56.287 -0.133 0.000 0.826 112 K CB 0.882 33.302 32.500 -0.132 0.000 1.108 112 K HN 0.353 nan 8.250 nan 0.000 0.433 113 W N 2.173 123.085 121.300 -0.647 0.000 2.736 113 W HA 0.364 5.023 4.660 -0.001 0.000 0.335 113 W C -0.402 175.683 176.519 -0.723 0.000 1.059 113 W CA -0.524 56.324 57.345 -0.828 0.000 1.226 113 W CB 1.679 30.192 29.460 -1.578 0.000 1.416 113 W HN 0.486 nan 8.180 nan 0.000 0.505 114 E N 2.108 122.149 120.200 -0.265 0.000 2.204 114 E HA 0.530 4.880 4.350 -0.001 0.000 0.276 114 E C -1.000 175.385 176.600 -0.360 0.000 0.974 114 E CA -0.880 55.332 56.400 -0.312 0.000 0.815 114 E CB 1.533 31.065 29.700 -0.280 0.000 1.119 114 E HN 0.275 nan 8.360 nan 0.000 0.393 115 F N -0.448 119.095 119.950 -0.679 0.000 2.629 115 F HA 0.554 5.081 4.527 -0.001 0.000 0.316 115 F C -1.450 173.826 175.800 -0.873 0.000 1.081 115 F CA -1.254 56.324 58.000 -0.704 0.000 0.954 115 F CB 0.856 39.745 39.000 -0.185 0.000 1.337 115 F HN 0.241 nan 8.300 nan 0.000 0.474 116 Y N 1.549 121.866 120.300 0.029 0.000 2.787 116 Y HA 0.393 4.942 4.550 -0.002 0.000 0.352 116 Y C -2.155 173.686 175.900 -0.099 0.000 1.027 116 Y CA -2.462 55.590 58.100 -0.079 0.000 1.219 116 Y CB 0.622 39.086 38.460 0.007 0.000 1.110 116 Y HN 0.419 nan 8.280 nan 0.000 0.614 117 P HA -0.049 nan 4.420 nan 0.000 0.221 117 P C -0.429 176.511 177.300 -0.601 0.000 1.150 117 P CA 1.253 64.068 63.100 -0.474 0.000 0.800 117 P CB 0.472 31.643 31.700 -0.882 0.000 0.787 118 F N -2.008 118.032 119.950 0.150 0.000 2.662 118 F HA 0.497 5.024 4.527 -0.001 0.000 0.312 118 F C -2.550 173.312 175.800 0.103 0.000 1.113 118 F CA -3.188 54.890 58.000 0.131 0.000 0.951 118 F CB -0.164 38.911 39.000 0.124 0.000 1.344 118 F HN -0.449 nan 8.300 nan 0.000 0.462 119 P HA 0.073 nan 4.420 nan 0.000 0.265 119 P C -0.470 176.927 177.300 0.161 0.000 1.187 119 P CA 0.433 63.633 63.100 0.165 0.000 0.766 119 P CB 0.302 32.074 31.700 0.121 0.000 0.820 120 K N -1.224 119.240 120.400 0.107 0.000 3.274 120 K HA -0.121 4.198 4.320 -0.001 0.000 0.300 120 K C -0.331 176.338 176.600 0.116 0.000 1.230 120 K CA 0.756 57.094 56.287 0.086 0.000 0.884 120 K CB -2.021 30.515 32.500 0.060 0.000 1.242 120 K HN 0.477 nan 8.250 nan 0.000 0.467 121 S N -0.048 115.755 115.700 0.171 0.000 2.548 121 S HA 0.679 5.148 4.470 -0.001 0.000 0.286 121 S C -0.975 173.709 174.600 0.139 0.000 1.098 121 S CA -0.743 57.568 58.200 0.184 0.000 0.930 121 S CB 3.090 66.508 63.200 0.362 0.000 1.070 121 S HN 0.159 nan 8.310 nan 0.000 0.480 122 V N 1.362 121.302 119.914 0.044 0.000 2.971 122 V HA 0.902 5.021 4.120 -0.001 0.000 0.309 122 V C -0.734 175.201 176.094 -0.264 0.000 1.130 122 V CA -0.144 62.106 62.300 -0.084 0.000 0.964 122 V CB 2.225 34.075 31.823 0.044 0.000 1.029 122 V HN 0.926 nan 8.190 nan 0.000 0.427 123 S N 3.085 118.424 115.700 -0.602 0.000 2.661 123 S HA 0.941 5.411 4.470 -0.001 0.000 0.285 123 S C -0.588 173.740 174.600 -0.453 0.000 1.138 123 S CA 0.207 58.039 58.200 -0.614 0.000 0.855 123 S CB 2.225 64.847 63.200 -0.964 0.000 1.136 123 S HN 1.501 nan 8.310 nan 0.000 0.484 124 T N 0.095 114.595 114.554 -0.089 0.000 2.883 124 T HA 0.844 5.193 4.350 -0.001 0.000 0.296 124 T C -1.043 173.806 174.700 0.248 0.000 1.117 124 T CA -0.742 61.370 62.100 0.019 0.000 1.006 124 T CB 1.238 70.064 68.868 -0.071 0.000 1.191 124 T HN 0.955 nan 8.240 nan 0.000 0.508 125 F N -0.719 119.265 119.950 0.058 0.000 2.686 125 F HA 0.831 5.357 4.527 -0.001 0.000 0.311 125 F C -2.173 173.619 175.800 -0.013 0.000 1.128 125 F CA -1.708 56.278 58.000 -0.022 0.000 0.946 125 F CB 1.165 40.073 39.000 -0.152 0.000 1.336 125 F HN 0.611 nan 8.300 nan 0.000 0.457 126 L N 2.286 123.629 121.223 0.200 0.000 2.334 126 L HA 0.863 5.203 4.340 -0.001 0.000 0.273 126 L C -1.038 175.962 176.870 0.218 0.000 1.013 126 L CA -1.411 53.514 54.840 0.141 0.000 0.816 126 L CB 2.064 44.181 42.059 0.096 0.000 1.278 126 L HN 0.587 nan 8.230 nan 0.000 0.431 127 V N 3.582 123.634 119.914 0.229 0.000 2.577 127 V HA 0.437 4.557 4.120 -0.001 0.000 0.303 127 V C -0.313 175.925 176.094 0.240 0.000 1.042 127 V CA -0.446 62.014 62.300 0.268 0.000 0.872 127 V CB 2.152 34.204 31.823 0.382 0.000 0.998 127 V HN 0.492 nan 8.190 nan 0.000 0.423 128 L N 4.838 126.179 121.223 0.196 0.000 2.296 128 L HA 0.629 4.968 4.340 -0.001 0.000 0.286 128 L C -0.258 176.718 176.870 0.175 0.000 1.023 128 L CA -0.589 54.360 54.840 0.181 0.000 0.812 128 L CB 1.605 43.682 42.059 0.030 0.000 1.223 128 L HN 0.555 nan 8.230 nan 0.000 0.421 129 K N 4.169 124.680 120.400 0.185 0.000 2.345 129 K HA 0.481 4.800 4.320 -0.001 0.000 0.255 129 K C -2.590 174.073 176.600 0.106 0.000 0.934 129 K CA -1.867 54.490 56.287 0.117 0.000 0.801 129 K CB 2.067 34.577 32.500 0.016 0.000 1.137 129 K HN 0.199 nan 8.250 nan 0.000 0.424 130 P HA -0.048 nan 4.420 nan 0.000 0.268 130 P C -0.617 176.679 177.300 -0.005 0.000 1.205 130 P CA -0.237 62.894 63.100 0.052 0.000 0.771 130 P CB 0.542 32.258 31.700 0.027 0.000 0.858 131 E N 2.469 122.629 120.200 -0.066 0.000 2.413 131 E HA -0.101 4.248 4.350 -0.001 0.000 0.263 131 E C -0.010 176.439 176.600 -0.253 0.000 1.015 131 E CA -0.029 56.203 56.400 -0.279 0.000 0.916 131 E CB -0.030 29.402 29.700 -0.448 0.000 0.947 131 E HN 0.533 nan 8.360 nan 0.000 0.440 132 H N 0.242 119.312 119.070 -0.000 0.000 2.820 132 H HA -0.221 4.334 4.556 -0.002 0.000 0.295 132 H C -0.272 175.055 175.328 -0.001 0.000 1.187 132 H CA 0.464 56.510 56.048 -0.003 0.000 1.144 132 H CB -2.196 27.566 29.762 -0.001 0.000 1.354 132 H HN 0.331 nan 8.280 nan 0.000 0.395 133 L N 0.644 121.903 121.223 0.060 0.000 2.534 133 L HA 0.310 4.649 4.340 -0.001 0.000 0.271 133 L C 1.142 178.042 176.870 0.050 0.000 1.178 133 L CA 1.421 56.287 54.840 0.045 0.000 0.907 133 L CB 0.359 42.422 42.059 0.007 0.000 1.164 133 L HN 0.470 nan 8.230 nan 0.000 0.482 134 K N 4.514 124.946 120.400 0.053 0.000 2.564 134 K HA 0.614 4.933 4.320 -0.001 0.000 0.204 134 K C 0.899 177.525 176.600 0.044 0.000 1.073 134 K CA 0.358 56.671 56.287 0.043 0.000 1.137 134 K CB -1.406 31.114 32.500 0.033 0.000 1.490 134 K HN 0.826 nan 8.250 nan 0.000 0.466 135 G N -0.450 108.372 108.800 0.037 0.000 2.621 135 G HA2 0.480 4.439 3.960 -0.001 0.000 0.271 135 G HA3 0.480 4.439 3.960 -0.001 0.000 0.271 135 G C 0.385 175.314 174.900 0.049 0.000 1.236 135 G CA 0.071 45.191 45.100 0.033 0.000 0.958 135 G HN 1.126 nan 8.290 nan 0.000 0.512 136 A N -1.220 121.618 122.820 0.031 0.000 2.498 136 A HA 0.496 4.815 4.320 -0.001 0.000 0.239 136 A C 0.505 178.099 177.584 0.016 0.000 1.068 136 A CA 0.452 52.504 52.037 0.024 0.000 0.766 136 A CB 0.033 19.012 19.000 -0.036 0.000 1.003 136 A HN 1.888 nan 8.150 nan 0.000 0.497 137 V N -0.875 119.059 119.914 0.033 0.000 3.141 137 V HA 0.766 4.885 4.120 -0.001 0.000 0.312 137 V C -3.055 173.039 176.094 -0.001 0.000 1.157 137 V CA -2.858 59.467 62.300 0.042 0.000 1.041 137 V CB 1.564 33.452 31.823 0.108 0.000 1.071 137 V HN 0.650 nan 8.190 nan 0.000 0.441 138 P HA 0.387 nan 4.420 nan 0.000 0.269 138 P C -0.091 177.164 177.300 -0.074 0.000 1.209 138 P CA 0.615 63.633 63.100 -0.137 0.000 0.776 138 P CB 0.547 32.064 31.700 -0.305 0.000 0.876 139 G N 0.950 109.676 108.800 -0.122 0.000 2.461 139 G HA2 0.550 4.509 3.960 -0.001 0.000 0.323 139 G HA3 0.550 4.509 3.960 -0.001 0.000 0.323 139 G C -1.381 173.460 174.900 -0.099 0.000 1.229 139 G CA -0.486 44.572 45.100 -0.070 0.000 0.941 139 G HN 0.321 nan 8.290 nan 0.000 0.477 140 V N 3.127 123.014 119.914 -0.045 0.000 2.407 140 V HA 0.316 4.435 4.120 -0.001 0.000 0.291 140 V C -0.386 175.689 176.094 -0.033 0.000 1.018 140 V CA -0.847 61.423 62.300 -0.049 0.000 0.842 140 V CB 1.411 33.227 31.823 -0.013 0.000 0.996 140 V HN 0.679 nan 8.190 nan 0.000 0.426 141 L N 6.283 127.474 121.223 -0.054 0.000 2.283 141 L HA 0.468 4.808 4.340 -0.001 0.000 0.287 141 L C -0.156 176.691 176.870 -0.037 0.000 1.073 141 L CA 0.353 55.156 54.840 -0.061 0.000 0.822 141 L CB 0.260 42.267 42.059 -0.087 0.000 1.186 141 L HN 0.767 nan 8.230 nan 0.000 0.436 142 C N 6.576 125.854 119.300 -0.037 0.000 2.273 142 C HA 0.549 5.009 4.460 -0.001 0.000 0.328 142 C C 0.279 175.262 174.990 -0.013 0.000 1.275 142 C CA -0.939 58.055 59.018 -0.040 0.000 1.704 142 C CB -0.470 27.228 27.740 -0.070 0.000 2.326 142 C HN 0.652 nan 8.230 nan 0.000 0.517 143 I N 6.605 127.184 120.570 0.015 0.000 2.389 143 I HA 0.357 4.526 4.170 -0.001 0.000 0.288 143 I C -2.048 174.132 176.117 0.105 0.000 0.999 143 I CA -1.708 59.623 61.300 0.052 0.000 1.129 143 I CB 1.882 39.909 38.000 0.046 0.000 1.288 143 I HN 0.386 nan 8.210 nan 0.000 0.444 144 P HA 0.227 nan 4.420 nan 0.000 0.277 144 P C 0.032 177.488 177.300 0.259 0.000 1.271 144 P CA -0.126 63.101 63.100 0.212 0.000 0.795 144 P CB 0.894 32.708 31.700 0.189 0.000 1.101 145 G N -0.465 108.559 108.800 0.373 0.000 2.557 145 G HA2 0.283 4.242 3.960 -0.001 0.000 0.292 145 G HA3 0.283 4.242 3.960 -0.001 0.000 0.292 145 G C -0.290 174.763 174.900 0.255 0.000 1.237 145 G CA -0.426 44.814 45.100 0.233 0.000 0.978 145 G HN 0.523 nan 8.290 nan 0.000 0.498 146 S N -1.229 114.586 115.700 0.191 0.000 2.549 146 S HA 0.406 4.875 4.470 -0.001 0.000 0.286 146 S C 1.523 176.375 174.600 0.421 0.000 1.314 146 S CA 1.149 59.497 58.200 0.247 0.000 1.062 146 S CB 0.039 63.329 63.200 0.151 0.000 0.865 146 S HN 2.217 nan 8.310 nan 0.000 0.498 147 G N 4.237 113.432 108.800 0.657 0.000 2.159 147 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.256 147 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.256 147 G C 0.107 175.390 174.900 0.639 0.000 0.977 147 G CA 0.447 45.986 45.100 0.732 0.000 0.652 147 G HN 0.790 nan 8.290 nan 0.000 0.531 148 R N -0.558 120.252 120.500 0.517 0.000 2.930 148 R HA 0.802 5.141 4.340 -0.001 0.000 0.257 148 R C 0.030 176.505 176.300 0.292 0.000 1.107 148 R CA -0.109 56.218 56.100 0.380 0.000 0.999 148 R CB 1.675 32.166 30.300 0.317 0.000 1.209 148 R HN 0.414 nan 8.270 nan 0.000 0.486 149 T N -3.140 111.545 114.554 0.218 0.000 2.883 149 T HA 0.211 4.560 4.350 -0.001 0.000 0.296 149 T C 0.695 175.460 174.700 0.109 0.000 1.117 149 T CA -1.048 61.139 62.100 0.144 0.000 1.006 149 T CB 1.834 70.784 68.868 0.137 0.000 1.191 149 T HN 0.727 nan 8.240 nan 0.000 0.508 150 K N 0.405 120.854 120.400 0.081 0.000 2.209 150 K HA -0.124 4.195 4.320 -0.001 0.000 0.204 150 K C 1.281 177.911 176.600 0.049 0.000 1.048 150 K CA 1.568 57.894 56.287 0.064 0.000 0.940 150 K CB -0.230 32.311 32.500 0.068 0.000 0.729 150 K HN 0.564 nan 8.250 nan 0.000 0.451 151 E N 1.258 121.484 120.200 0.044 0.000 2.072 151 E HA -0.068 4.282 4.350 -0.001 0.000 0.191 151 E C 2.211 178.827 176.600 0.027 0.000 0.985 151 E CA 1.468 57.875 56.400 0.013 0.000 0.801 151 E CB -0.588 29.104 29.700 -0.014 0.000 0.750 151 E HN 0.563 nan 8.360 nan 0.000 0.452 152 G N 0.667 109.513 108.800 0.076 0.000 2.440 152 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.218 152 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.218 152 G C 1.512 176.455 174.900 0.071 0.000 1.154 152 G CA 0.687 45.855 45.100 0.114 0.000 0.767 152 G HN 0.166 nan 8.290 nan 0.000 0.552 153 L N 0.720 121.967 121.223 0.039 0.000 2.083 153 L HA -0.058 4.281 4.340 -0.001 0.000 0.209 153 L C 2.770 179.631 176.870 -0.017 0.000 1.083 153 L CA 1.039 55.873 54.840 -0.011 0.000 0.752 153 L CB -0.326 41.723 42.059 -0.016 0.000 0.899 153 L HN 0.293 nan 8.230 nan 0.000 0.433 154 V N -3.170 116.750 119.914 0.010 0.000 3.633 154 V HA 0.385 4.504 4.120 -0.001 0.000 0.283 154 V C 1.191 177.308 176.094 0.038 0.000 1.305 154 V CA 0.301 62.608 62.300 0.010 0.000 1.153 154 V CB -0.645 31.200 31.823 0.037 0.000 0.950 154 V HN 0.504 nan 8.190 nan 0.000 0.432 155 G N 0.130 108.972 108.800 0.070 0.000 2.225 155 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.264 155 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.264 155 G C -0.199 174.769 174.900 0.113 0.000 1.060 155 G CA 0.445 45.644 45.100 0.165 0.000 0.833 155 G HN 0.633 nan 8.290 nan 0.000 0.498 156 E N -0.066 120.054 120.200 -0.133 0.000 2.299 156 E HA 0.518 4.868 4.350 -0.001 0.000 0.265 156 E C -2.360 173.705 176.600 -0.893 0.000 0.911 156 E CA -1.810 54.313 56.400 -0.461 0.000 0.789 156 E CB 2.538 32.121 29.700 -0.194 0.000 1.246 156 E HN 0.193 nan 8.360 nan 0.000 0.427 157 P HA 0.091 nan 4.420 nan 0.000 0.274 157 P C 0.237 177.396 177.300 -0.234 0.000 1.256 157 P CA -0.241 62.448 63.100 -0.686 0.000 0.795 157 P CB 0.465 31.939 31.700 -0.376 0.000 1.038 158 G N 0.125 108.886 108.800 -0.064 0.000 2.636 158 G HA2 0.052 4.011 3.960 -0.001 0.000 0.246 158 G HA3 0.052 4.011 3.960 -0.001 0.000 0.246 158 G C 0.968 175.856 174.900 -0.020 0.000 1.216 158 G CA -0.535 44.565 45.100 -0.001 0.000 0.854 158 G HN 0.523 nan 8.290 nan 0.000 0.572 159 I N -0.826 119.741 120.570 -0.004 0.000 2.394 159 I HA -0.015 4.155 4.170 -0.001 0.000 0.251 159 I C 0.470 176.573 176.117 -0.023 0.000 1.136 159 I CA 0.873 62.162 61.300 -0.018 0.000 1.425 159 I CB 0.105 38.097 38.000 -0.013 0.000 1.079 159 I HN 0.285 nan 8.210 nan 0.000 0.425 160 C N -0.600 118.691 119.300 -0.015 0.000 2.802 160 C HA 0.166 4.625 4.460 -0.001 0.000 0.307 160 C C 1.568 176.556 174.990 -0.003 0.000 1.222 160 C CA -0.930 58.069 59.018 -0.032 0.000 1.580 160 C CB 1.560 29.251 27.740 -0.081 0.000 2.119 160 C HN 0.273 nan 8.230 nan 0.000 0.479 161 D N -0.025 120.374 120.400 -0.002 0.000 2.123 161 D HA -0.157 4.482 4.640 -0.001 0.000 0.196 161 D C 1.690 178.016 176.300 0.044 0.000 0.992 161 D CA 1.343 55.360 54.000 0.028 0.000 0.833 161 D CB -0.042 40.774 40.800 0.026 0.000 0.954 161 D HN 0.661 nan 8.370 nan 0.000 0.455 162 K N -0.364 120.047 120.400 0.019 0.000 2.442 162 K HA 0.063 4.383 4.320 -0.001 0.000 0.198 162 K C 1.843 178.483 176.600 0.066 0.000 1.042 162 K CA 0.465 56.772 56.287 0.032 0.000 0.958 162 K CB -0.023 32.469 32.500 -0.015 0.000 0.766 162 K HN 0.362 nan 8.250 nan 0.000 0.474 163 L N 0.639 121.910 121.223 0.080 0.000 2.592 163 L HA 0.059 4.398 4.340 -0.001 0.000 0.227 163 L C 0.471 177.447 176.870 0.177 0.000 1.127 163 L CA -0.020 54.913 54.840 0.154 0.000 0.884 163 L CB -0.107 42.056 42.059 0.172 0.000 1.065 163 L HN -0.052 nan 8.230 nan 0.000 0.457 164 T N 1.113 115.755 114.554 0.147 0.000 2.916 164 T HA 0.150 4.499 4.350 -0.001 0.000 0.303 164 T C 0.353 175.174 174.700 0.201 0.000 1.025 164 T CA 0.127 62.331 62.100 0.174 0.000 1.142 164 T CB 1.075 70.049 68.868 0.177 0.000 0.947 164 T HN 0.218 nan 8.240 nan 0.000 0.544 165 E N 1.000 121.342 120.200 0.235 0.000 2.405 165 E HA 0.216 4.565 4.350 -0.001 0.000 0.249 165 E C -0.390 176.307 176.600 0.163 0.000 1.028 165 E CA -0.897 55.616 56.400 0.187 0.000 0.897 165 E CB 0.664 30.472 29.700 0.181 0.000 1.262 165 E HN 0.421 nan 8.360 nan 0.000 0.442 166 D N 1.012 121.446 120.400 0.056 0.000 2.671 166 D HA -0.029 4.610 4.640 -0.001 0.000 0.228 166 D C 0.495 176.755 176.300 -0.066 0.000 1.102 166 D CA 0.070 54.036 54.000 -0.057 0.000 1.044 166 D CB -0.526 40.237 40.800 -0.061 0.000 1.113 166 D HN 0.448 nan 8.370 nan 0.000 0.480 167 Y N -0.088 120.219 120.300 0.011 0.000 2.497 167 Y HA 0.066 4.615 4.550 -0.001 0.000 0.292 167 Y C 1.271 177.172 175.900 0.001 0.000 1.137 167 Y CA 0.389 58.495 58.100 0.010 0.000 1.285 167 Y CB -0.506 37.968 38.460 0.024 0.000 0.991 167 Y HN 0.042 nan 8.280 nan 0.000 0.556 168 N N 0.642 119.145 118.700 -0.329 0.000 2.398 168 N HA -0.078 4.662 4.740 -0.001 0.000 0.188 168 N C -0.369 175.084 175.510 -0.095 0.000 1.122 168 N CA 0.267 53.219 53.050 -0.163 0.000 0.866 168 N CB -0.276 38.063 38.487 -0.247 0.000 0.970 168 N HN 0.341 nan 8.380 nan 0.000 0.462 169 N N 2.209 120.853 118.700 -0.095 0.000 2.422 169 N HA 0.107 4.846 4.740 -0.001 0.000 0.264 169 N C -1.694 173.783 175.510 -0.054 0.000 1.063 169 N CA -1.711 51.290 53.050 -0.081 0.000 0.959 169 N CB 1.573 40.002 38.487 -0.097 0.000 1.087 169 N HN -0.021 nan 8.380 nan 0.000 0.483 170 P HA -0.102 nan 4.420 nan 0.000 0.225 170 P C 0.501 177.798 177.300 -0.006 0.000 1.148 170 P CA 1.143 64.232 63.100 -0.018 0.000 0.779 170 P CB 0.411 32.106 31.700 -0.009 0.000 0.780 171 K N -0.587 119.781 120.400 -0.053 0.000 2.362 171 K HA -0.012 4.307 4.320 -0.001 0.000 0.200 171 K C 1.777 178.341 176.600 -0.060 0.000 1.046 171 K CA 0.761 57.023 56.287 -0.042 0.000 0.952 171 K CB -0.152 32.214 32.500 -0.223 0.000 0.753 171 K HN 0.091 nan 8.250 nan 0.000 0.466 172 V N 0.498 120.365 119.914 -0.078 0.000 2.581 172 V HA -0.074 4.045 4.120 -0.001 0.000 0.240 172 V C 1.176 177.216 176.094 -0.089 0.000 1.054 172 V CA 0.705 62.948 62.300 -0.095 0.000 1.076 172 V CB 0.428 32.231 31.823 -0.033 0.000 0.748 172 V HN 0.275 nan 8.190 nan 0.000 0.474 176 L N 1.946 123.095 121.223 -0.124 0.000 2.042 176 L HA 0.035 4.375 4.340 -0.001 0.000 0.210 176 L C 0.747 177.522 176.870 -0.159 0.000 1.076 176 L CA 1.826 56.550 54.840 -0.194 0.000 0.749 176 L CB -0.902 41.081 42.059 -0.126 0.000 0.893 176 L HN 0.478 nan 8.230 nan 0.000 0.432 180 K N 0.634 120.923 120.400 -0.185 0.000 2.362 180 K HA -0.027 4.292 4.320 -0.001 0.000 0.200 180 K C 1.333 177.830 176.600 -0.173 0.000 1.046 180 K CA 1.356 57.559 56.287 -0.140 0.000 0.952 180 K CB 0.076 32.516 32.500 -0.101 0.000 0.753 180 K HN 0.445 nan 8.250 nan 0.000 0.466 181 E N -0.467 119.561 120.200 -0.286 0.000 2.489 181 E HA 0.011 4.360 4.350 -0.001 0.000 0.193 181 E C 0.959 177.162 176.600 -0.662 0.000 1.057 181 E CA 0.474 56.575 56.400 -0.499 0.000 0.866 181 E CB 0.782 30.039 29.700 -0.738 0.000 0.916 181 E HN 0.467 nan 8.360 nan 0.000 0.500 182 G N 1.006 109.557 108.800 -0.415 0.000 2.141 182 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.231 182 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.231 182 G C -0.240 174.589 174.900 -0.118 0.000 0.984 182 G CA 0.031 44.988 45.100 -0.239 0.000 0.660 182 G HN 0.119 nan 8.290 nan 0.000 0.525 183 Y N -0.633 119.666 120.300 -0.001 0.000 2.453 183 Y HA 0.645 5.195 4.550 -0.001 0.000 0.326 183 Y C 0.869 176.781 175.900 0.021 0.000 1.186 183 Y CA -1.776 56.326 58.100 0.003 0.000 1.200 183 Y CB 1.158 39.615 38.460 -0.005 0.000 1.247 183 Y HN 0.031 nan 8.280 nan 0.000 0.482 184 V N 2.220 122.266 119.914 0.221 0.000 2.488 184 V HA 0.559 4.678 4.120 -0.001 0.000 0.277 184 V C 0.137 176.320 176.094 0.148 0.000 1.046 184 V CA -0.645 61.767 62.300 0.187 0.000 0.986 184 V CB 0.401 32.362 31.823 0.230 0.000 0.989 184 V HN 0.852 nan 8.190 nan 0.000 0.475 185 A N 5.360 128.254 122.820 0.123 0.000 2.318 185 A HA 0.809 5.128 4.320 -0.001 0.000 0.324 185 A C -0.810 176.831 177.584 0.094 0.000 1.170 185 A CA -0.506 51.578 52.037 0.080 0.000 0.810 185 A CB 1.462 20.482 19.000 0.034 0.000 1.198 185 A HN 0.635 nan 8.150 nan 0.000 0.484 186 V N 1.962 121.912 119.914 0.060 0.000 2.407 186 V HA 0.648 4.767 4.120 -0.001 0.000 0.291 186 V C 0.332 176.434 176.094 0.013 0.000 1.018 186 V CA -0.347 61.986 62.300 0.055 0.000 0.842 186 V CB 1.298 33.120 31.823 -0.001 0.000 0.996 186 V HN 1.158 nan 8.190 nan 0.000 0.426 187 A N 5.264 128.117 122.820 0.055 0.000 2.271 187 A HA 0.873 5.192 4.320 -0.001 0.000 0.317 187 A C -0.281 177.345 177.584 0.069 0.000 1.245 187 A CA -0.495 51.568 52.037 0.042 0.000 0.857 187 A CB 1.289 20.316 19.000 0.045 0.000 1.175 187 A HN 1.217 nan 8.150 nan 0.000 0.512 188 V N -0.204 119.732 119.914 0.038 0.000 3.096 188 V HA 0.671 4.790 4.120 -0.001 0.000 0.319 188 V C -0.516 175.622 176.094 0.073 0.000 1.103 188 V CA -1.015 61.320 62.300 0.058 0.000 1.016 188 V CB 1.686 33.501 31.823 -0.012 0.000 1.090 188 V HN 0.728 nan 8.190 nan 0.000 0.449 189 D N 1.182 121.633 120.400 0.086 0.000 2.332 189 D HA 0.408 5.048 4.640 -0.001 0.000 0.252 189 D C -0.726 175.629 176.300 0.091 0.000 1.050 189 D CA -0.332 53.718 54.000 0.082 0.000 0.970 189 D CB 1.261 42.095 40.800 0.057 0.000 1.141 189 D HN 0.653 nan 8.370 nan 0.000 0.485 190 N N -0.219 118.569 118.700 0.147 0.000 2.487 190 N HA 0.367 5.106 4.740 -0.001 0.000 0.292 190 N C -0.444 175.201 175.510 0.225 0.000 1.108 190 N CA -0.424 52.761 53.050 0.226 0.000 0.956 190 N CB 1.481 40.256 38.487 0.480 0.000 1.176 190 N HN 0.365 nan 8.380 nan 0.000 0.484 191 A N 1.139 124.018 122.820 0.098 0.000 2.567 191 A HA 0.375 4.694 4.320 -0.001 0.000 0.240 191 A C 1.181 178.964 177.584 0.332 0.000 1.053 191 A CA 0.712 52.807 52.037 0.097 0.000 0.755 191 A CB -0.487 18.373 19.000 -0.234 0.000 0.978 191 A HN 1.205 nan 8.150 nan 0.000 0.507 192 A N 0.408 123.282 122.820 0.090 0.000 3.384 192 A HA 0.146 4.465 4.320 -0.001 0.000 0.260 192 A C 0.904 178.285 177.584 -0.338 0.000 1.168 192 A CA 1.330 53.340 52.037 -0.044 0.000 1.253 192 A CB -2.063 16.970 19.000 0.055 0.000 1.122 192 A HN 2.739 nan 8.150 nan 0.000 0.934 193 A N -1.344 121.237 122.820 -0.398 0.000 2.330 193 A HA 0.898 5.218 4.320 -0.001 0.000 0.329 193 A C 1.745 178.972 177.584 -0.596 0.000 1.135 193 A CA 1.077 52.490 52.037 -1.040 0.000 0.817 193 A CB 0.457 19.083 19.000 -0.623 0.000 1.269 193 A HN 2.512 nan 8.150 nan 0.000 0.469 194 G N 0.530 108.936 108.800 -0.658 0.000 2.591 194 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.298 194 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.298 194 G C 0.978 175.841 174.900 -0.061 0.000 1.195 194 G CA 1.022 46.049 45.100 -0.122 0.000 0.989 194 G HN 1.143 nan 8.290 nan 0.000 0.551 195 E N 1.014 121.193 120.200 -0.034 0.000 2.338 195 E HA 0.187 4.536 4.350 -0.001 0.000 0.197 195 E C 2.513 179.090 176.600 -0.038 0.000 1.007 195 E CA 1.311 57.695 56.400 -0.026 0.000 0.849 195 E CB -0.377 29.311 29.700 -0.021 0.000 0.774 195 E HN 0.849 nan 8.360 nan 0.000 0.506 196 A N 0.728 123.513 122.820 -0.059 0.000 2.278 196 A HA 0.087 4.407 4.320 -0.001 0.000 0.212 196 A C 1.005 178.548 177.584 -0.069 0.000 1.213 196 A CA 0.260 52.266 52.037 -0.051 0.000 0.840 196 A CB -0.172 18.811 19.000 -0.030 0.000 0.866 196 A HN 0.297 nan 8.150 nan 0.000 0.489 197 S N -0.848 114.805 115.700 -0.077 0.000 2.641 197 S HA 0.356 4.825 4.470 -0.001 0.000 0.261 197 S C 0.446 175.052 174.600 0.010 0.000 1.257 197 S CA 0.248 58.428 58.200 -0.034 0.000 0.983 197 S CB 1.204 64.453 63.200 0.081 0.000 0.990 197 S HN 0.347 nan 8.310 nan 0.000 0.572 198 D N -0.650 119.775 120.400 0.040 0.000 2.931 198 D HA 0.247 4.886 4.640 -0.001 0.000 0.241 198 D C 1.128 177.486 176.300 0.097 0.000 1.494 198 D CA 0.058 54.086 54.000 0.048 0.000 1.260 198 D CB -0.439 40.379 40.800 0.030 0.000 0.953 198 D HN 0.480 nan 8.370 nan 0.000 0.240 199 L N 0.684 121.977 121.223 0.117 0.000 2.667 199 L HA 0.289 4.628 4.340 -0.001 0.000 0.232 199 L C 1.397 178.361 176.870 0.156 0.000 1.138 199 L CA 0.083 55.059 54.840 0.226 0.000 0.921 199 L CB 0.223 42.386 42.059 0.174 0.000 1.180 199 L HN 0.038 nan 8.230 nan 0.000 0.487 200 E N 0.377 120.607 120.200 0.050 0.000 2.153 200 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 200 E C 2.286 178.832 176.600 -0.088 0.000 0.988 200 E CA 1.617 57.994 56.400 -0.038 0.000 0.811 200 E CB -0.360 29.302 29.700 -0.064 0.000 0.746 200 E HN 0.675 nan 8.360 nan 0.000 0.466 201 C N -0.158 119.046 119.300 -0.161 0.000 2.430 201 C HA -0.084 4.375 4.460 -0.001 0.000 0.288 201 C C 1.910 176.673 174.990 -0.379 0.000 1.448 201 C CA 0.026 58.867 59.018 -0.295 0.000 1.784 201 C CB -1.475 26.018 27.740 -0.412 0.000 1.776 201 C HN 0.281 nan 8.230 nan 0.000 0.547 202 Y N 0.751 121.044 120.300 -0.011 0.000 2.497 202 Y HA 0.230 4.779 4.550 -0.001 0.000 0.265 202 Y C 2.136 178.021 175.900 -0.024 0.000 1.111 202 Y CA 1.197 59.289 58.100 -0.013 0.000 1.288 202 Y CB -0.104 38.349 38.460 -0.012 0.000 1.082 202 Y HN 0.511 nan 8.280 nan 0.000 0.536 203 D N -1.897 118.543 120.400 0.067 0.000 2.334 203 D HA -0.034 4.606 4.640 -0.001 0.000 0.095 203 D C 1.441 177.695 176.300 -0.077 0.000 1.492 203 D CA 0.449 54.456 54.000 0.011 0.000 1.287 203 D CB -0.271 40.546 40.800 0.027 0.000 2.525 203 D HN -0.276 nan 8.370 nan 0.000 0.221 204 K N 1.473 121.796 120.400 -0.128 0.000 2.360 204 K HA 0.176 4.495 4.320 -0.001 0.000 0.201 204 K C 1.548 177.873 176.600 -0.459 0.000 1.046 204 K CA 1.039 57.160 56.287 -0.276 0.000 0.945 204 K CB -0.384 31.956 32.500 -0.266 0.000 0.750 204 K HN 0.464 nan 8.250 nan 0.000 0.464 205 G N 1.910 110.506 108.800 -0.341 0.000 2.629 205 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.313 205 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.313 205 G C 0.866 175.351 174.900 -0.691 0.000 1.217 205 G CA 0.683 45.576 45.100 -0.345 0.000 0.994 205 G HN 0.477 nan 8.290 nan 0.000 0.549 206 W N 1.106 122.148 121.300 -0.430 0.000 2.421 206 W HA 0.042 4.701 4.660 -0.002 0.000 0.270 206 W C 0.906 177.067 176.519 -0.596 0.000 1.233 206 W CA 0.855 57.876 57.345 -0.540 0.000 1.226 206 W CB -0.687 28.712 29.460 -0.102 0.000 1.121 206 W HN 0.363 nan 8.180 nan 0.000 0.579 207 N N 1.802 119.653 118.700 -1.414 0.000 3.050 207 N HA -0.012 4.728 4.740 -0.001 0.000 0.289 207 N C -1.094 174.069 175.510 -0.579 0.000 1.209 207 N CA -0.311 52.094 53.050 -1.076 0.000 1.154 207 N CB -1.124 36.584 38.487 -1.298 0.000 1.444 207 N HN -0.070 nan 8.380 nan 0.000 0.529 208 Y N -0.030 120.130 120.300 -0.233 0.000 2.497 208 Y HA 0.046 4.595 4.550 -0.001 0.000 0.334 208 Y C 1.198 176.890 175.900 -0.347 0.000 1.199 208 Y CA -0.324 57.547 58.100 -0.382 0.000 1.425 208 Y CB 0.465 38.485 38.460 -0.734 0.000 1.291 208 Y HN 0.242 nan 8.280 nan 0.000 0.562 209 D N 2.364 122.716 120.400 -0.080 0.000 2.619 209 D HA 0.025 4.665 4.640 -0.001 0.000 0.224 209 D C 0.233 176.545 176.300 0.020 0.000 1.133 209 D CA 0.141 54.134 54.000 -0.011 0.000 1.017 209 D CB -0.473 40.334 40.800 0.012 0.000 1.077 209 D HN 0.498 nan 8.370 nan 0.000 0.503 210 Y N 0.286 120.632 120.300 0.077 0.000 2.224 210 Y HA -0.133 4.416 4.550 -0.001 0.000 0.289 210 Y C 1.973 177.864 175.900 -0.016 0.000 1.146 210 Y CA 0.800 58.908 58.100 0.013 0.000 1.182 210 Y CB 0.048 38.389 38.460 -0.198 0.000 0.983 210 Y HN 0.220 nan 8.280 nan 0.000 0.524 211 D N -0.657 119.835 120.400 0.154 0.000 2.117 211 D HA -0.163 4.476 4.640 -0.001 0.000 0.198 211 D C 2.391 178.753 176.300 0.102 0.000 0.982 211 D CA 1.039 55.091 54.000 0.087 0.000 0.828 211 D CB -0.642 40.198 40.800 0.067 0.000 0.967 211 D HN 0.215 nan 8.370 nan 0.000 0.464 212 V N 0.285 120.269 119.914 0.117 0.000 2.343 212 V HA -0.196 3.923 4.120 -0.001 0.000 0.247 212 V C 2.315 178.568 176.094 0.264 0.000 1.051 212 V CA 1.218 63.610 62.300 0.154 0.000 1.036 212 V CB -0.180 31.736 31.823 0.155 0.000 0.654 212 V HN 0.015 nan 8.190 nan 0.000 0.451 213 V N 0.037 120.079 119.914 0.213 0.000 2.332 213 V HA -0.235 3.884 4.120 -0.001 0.000 0.248 213 V C 2.670 178.887 176.094 0.205 0.000 1.055 213 V CA 2.495 64.907 62.300 0.186 0.000 1.038 213 V CB -0.669 31.221 31.823 0.112 0.000 0.651 213 V HN 0.638 nan 8.190 nan 0.000 0.450 214 S N -0.409 115.420 115.700 0.215 0.000 2.368 214 S HA -0.244 4.226 4.470 -0.001 0.000 0.225 214 S C 2.088 176.767 174.600 0.132 0.000 1.030 214 S CA 1.765 60.078 58.200 0.189 0.000 0.999 214 S CB -0.390 62.888 63.200 0.130 0.000 0.844 214 S HN 0.504 nan 8.310 nan 0.000 0.459 215 R N 1.183 121.743 120.500 0.100 0.000 2.073 215 R HA -0.019 4.320 4.340 -0.001 0.000 0.234 215 R C 1.720 178.023 176.300 0.005 0.000 1.134 215 R CA 1.583 57.691 56.100 0.014 0.000 0.952 215 R CB -1.094 29.164 30.300 -0.070 0.000 0.850 215 R HN 0.383 nan 8.270 nan 0.000 0.433 216 F N 0.326 120.285 119.950 0.015 0.000 2.091 216 F HA -0.177 4.349 4.527 -0.001 0.000 0.299 216 F C 2.120 177.939 175.800 0.031 0.000 1.103 216 F CA 1.612 59.618 58.000 0.010 0.000 1.228 216 F CB -0.427 38.562 39.000 -0.017 0.000 0.984 216 F HN -0.002 nan 8.300 nan 0.000 0.477 217 L N -0.707 120.648 121.223 0.219 0.000 2.046 217 L HA -0.235 4.104 4.340 -0.001 0.000 0.208 217 L C 2.361 179.358 176.870 0.212 0.000 1.077 217 L CA 1.083 56.037 54.840 0.190 0.000 0.747 217 L CB -0.709 41.394 42.059 0.073 0.000 0.896 217 L HN 0.161 nan 8.230 nan 0.000 0.432 218 L N -0.768 120.545 121.223 0.151 0.000 2.046 218 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 218 L C 2.734 179.662 176.870 0.097 0.000 1.077 218 L CA 1.038 55.952 54.840 0.123 0.000 0.747 218 L CB -0.557 41.547 42.059 0.075 0.000 0.896 218 L HN 0.261 nan 8.230 nan 0.000 0.432 219 E N 0.282 120.521 120.200 0.065 0.000 2.118 219 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 219 E C 2.075 178.717 176.600 0.070 0.000 0.992 219 E CA 1.205 57.627 56.400 0.037 0.000 0.804 219 E CB -0.186 29.507 29.700 -0.012 0.000 0.741 219 E HN 0.515 nan 8.360 nan 0.000 0.458 220 L N -0.225 121.068 121.223 0.118 0.000 2.627 220 L HA 0.095 4.434 4.340 -0.001 0.000 0.233 220 L C 1.300 178.244 176.870 0.122 0.000 1.144 220 L CA 0.413 55.325 54.840 0.120 0.000 0.892 220 L CB -0.185 41.969 42.059 0.158 0.000 1.039 220 L HN 0.230 nan 8.230 nan 0.000 0.442 221 G N -1.521 107.360 108.800 0.135 0.000 2.157 221 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.248 221 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.248 221 G C -0.013 175.022 174.900 0.225 0.000 0.979 221 G CA -0.033 45.144 45.100 0.128 0.000 0.650 221 G HN 0.273 nan 8.290 nan 0.000 0.529 222 W N 1.081 122.428 121.300 0.078 0.000 2.750 222 W HA 0.798 5.457 4.660 -0.002 0.000 0.547 222 W C 0.702 177.301 176.519 0.133 0.000 1.555 222 W CA -0.029 57.383 57.345 0.110 0.000 1.449 222 W CB 1.190 30.717 29.460 0.110 0.000 2.736 222 W HN 0.829 nan 8.180 nan 0.000 0.723 223 S N -1.488 114.359 115.700 0.246 0.000 2.587 223 S HA 0.124 4.593 4.470 -0.001 0.000 0.269 223 S C -0.302 174.280 174.600 -0.030 0.000 1.154 223 S CA -0.629 57.649 58.200 0.131 0.000 0.824 223 S CB 0.997 64.324 63.200 0.211 0.000 1.118 223 S HN 0.633 nan 8.310 nan 0.000 0.462 224 W N 1.240 122.487 121.300 -0.089 0.000 2.335 224 W HA -0.072 4.587 4.660 -0.001 0.000 0.311 224 W C 1.769 178.253 176.519 -0.058 0.000 1.213 224 W CA 1.864 59.150 57.345 -0.099 0.000 1.274 224 W CB -0.243 29.172 29.460 -0.074 0.000 1.148 224 W HN 0.678 nan 8.180 nan 0.000 0.498 225 L N 1.105 122.496 121.223 0.280 0.000 2.093 225 L HA 0.110 4.449 4.340 -0.001 0.000 0.208 225 L C 2.403 179.300 176.870 0.044 0.000 1.085 225 L CA 2.577 57.514 54.840 0.163 0.000 0.755 225 L CB -1.462 40.777 42.059 0.300 0.000 0.904 225 L HN 0.091 nan 8.230 nan 0.000 0.435 226 G N -1.599 107.244 108.800 0.073 0.000 2.418 226 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.217 226 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.217 226 G C 1.582 176.415 174.900 -0.112 0.000 1.158 226 G CA 1.024 46.265 45.100 0.236 0.000 0.771 226 G HN 0.520 nan 8.290 nan 0.000 0.545 227 Y N 1.781 121.503 120.300 -0.963 0.000 2.114 227 Y HA -0.152 4.398 4.550 -0.001 0.000 0.284 227 Y C 3.144 178.765 175.900 -0.465 0.000 1.143 227 Y CA 2.399 59.870 58.100 -1.050 0.000 1.135 227 Y CB -0.535 37.286 38.460 -1.066 0.000 0.980 227 Y HN 0.187 nan 8.280 nan 0.000 0.499 228 T N -0.226 114.103 114.554 -0.374 0.000 2.684 228 T HA -0.225 4.124 4.350 -0.001 0.000 0.267 228 T C 2.078 176.628 174.700 -0.250 0.000 1.036 228 T CA 2.093 63.940 62.100 -0.421 0.000 1.148 228 T CB -0.666 67.683 68.868 -0.866 0.000 0.863 228 T HN 0.604 nan 8.240 nan 0.000 0.436 229 S N 0.498 116.132 115.700 -0.109 0.000 2.428 229 S HA -0.084 4.385 4.470 -0.001 0.000 0.230 229 S C 1.883 176.435 174.600 -0.080 0.000 1.014 229 S CA 0.519 58.746 58.200 0.046 0.000 0.957 229 S CB -0.782 62.592 63.200 0.290 0.000 0.784 229 S HN 0.586 nan 8.310 nan 0.000 0.499 230 Y N 2.028 122.052 120.300 -0.460 0.000 2.181 230 Y HA 0.011 4.560 4.550 -0.001 0.000 0.288 230 Y C 1.883 177.491 175.900 -0.486 0.000 1.146 230 Y CA 1.151 58.718 58.100 -0.888 0.000 1.164 230 Y CB -0.504 37.566 38.460 -0.650 0.000 0.982 230 Y HN 0.188 nan 8.280 nan 0.000 0.515 231 L N 0.381 121.356 121.223 -0.413 0.000 2.017 231 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 231 L C 1.100 177.800 176.870 -0.284 0.000 1.073 231 L CA 1.448 56.124 54.840 -0.273 0.000 0.745 231 L CB -1.012 40.956 42.059 -0.152 0.000 0.894 231 L HN 0.151 nan 8.230 nan 0.000 0.432 235 V N 2.247 121.675 119.914 -0.810 0.000 2.358 235 V HA -0.189 3.930 4.120 -0.001 0.000 0.246 235 V C 2.321 178.115 176.094 -0.500 0.000 1.047 235 V CA 1.992 63.730 62.300 -0.938 0.000 1.035 235 V CB -0.545 30.634 31.823 -1.074 0.000 0.658 235 V HN 0.192 nan 8.190 nan 0.000 0.452 236 L N 1.079 122.085 121.223 -0.362 0.000 2.046 236 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 236 L C 2.172 178.919 176.870 -0.205 0.000 1.077 236 L CA 1.964 56.663 54.840 -0.234 0.000 0.747 236 L CB -1.066 40.892 42.059 -0.169 0.000 0.896 236 L HN 0.294 nan 8.230 nan 0.000 0.432 237 N N -1.003 117.574 118.700 -0.204 0.000 2.166 237 N HA -0.196 4.544 4.740 -0.001 0.000 0.186 237 N C 0.557 175.969 175.510 -0.164 0.000 1.019 237 N CA 1.039 53.989 53.050 -0.166 0.000 0.856 237 N CB -0.566 37.833 38.487 -0.147 0.000 0.993 237 N HN 0.568 nan 8.380 nan 0.000 0.426 241 A N 0.998 123.554 122.820 -0.439 0.000 2.308 241 A HA 0.124 4.443 4.320 -0.001 0.000 0.217 241 A C 0.350 177.625 177.584 -0.514 0.000 1.216 241 A CA 0.293 52.087 52.037 -0.407 0.000 0.864 241 A CB 0.226 19.012 19.000 -0.357 0.000 0.902 241 A HN 0.026 nan 8.150 nan 0.000 0.499 242 Q N 0.516 119.876 119.800 -0.733 0.000 2.279 242 Q HA 0.218 4.557 4.340 -0.001 0.000 0.256 242 Q C 1.160 176.801 176.000 -0.599 0.000 0.937 242 Q CA 0.506 55.810 55.803 -0.831 0.000 0.933 242 Q CB 1.314 29.194 28.738 -1.431 0.000 1.189 242 Q HN 0.486 nan 8.270 nan 0.000 0.417 243 S N 1.874 117.361 115.700 -0.354 0.000 2.423 243 S HA -0.180 4.289 4.470 -0.001 0.000 0.231 243 S C 1.388 175.924 174.600 -0.107 0.000 1.014 243 S CA 1.208 59.310 58.200 -0.164 0.000 0.965 243 S CB -0.455 62.727 63.200 -0.029 0.000 0.785 243 S HN 0.709 nan 8.310 nan 0.000 0.495 244 Y N 0.507 120.747 120.300 -0.101 0.000 2.466 244 Y HA 0.589 5.138 4.550 -0.001 0.000 0.272 244 Y C 0.362 176.214 175.900 -0.079 0.000 1.169 244 Y CA -1.262 56.799 58.100 -0.066 0.000 1.285 244 Y CB -0.454 37.989 38.460 -0.028 0.000 1.078 244 Y HN 0.148 nan 8.280 nan 0.000 0.523 245 I N 2.586 122.907 120.570 -0.415 0.000 2.339 245 I HA 0.296 4.465 4.170 -0.001 0.000 0.290 245 I C -0.029 175.949 176.117 -0.231 0.000 0.994 245 I CA -0.943 60.177 61.300 -0.300 0.000 1.191 245 I CB 1.306 39.048 38.000 -0.429 0.000 1.343 245 I HN 0.008 nan 8.210 nan 0.000 0.458 246 R N 5.338 125.740 120.500 -0.163 0.000 2.446 246 R HA -0.004 4.335 4.340 -0.001 0.000 0.325 246 R C 1.210 177.396 176.300 -0.189 0.000 0.997 246 R CA -0.007 55.994 56.100 -0.164 0.000 1.010 246 R CB 0.446 30.648 30.300 -0.163 0.000 0.946 246 R HN 0.555 nan 8.270 nan 0.000 0.422 247 K N 2.178 122.470 120.400 -0.180 0.000 2.209 247 K HA -0.156 4.163 4.320 -0.001 0.000 0.204 247 K C 0.736 177.248 176.600 -0.146 0.000 1.048 247 K CA 1.755 57.939 56.287 -0.171 0.000 0.940 247 K CB 0.246 32.653 32.500 -0.155 0.000 0.729 247 K HN 0.579 nan 8.250 nan 0.000 0.451 248 D N -0.629 119.678 120.400 -0.155 0.000 2.328 248 D HA -0.041 4.599 4.640 -0.001 0.000 0.221 248 D C 0.180 176.314 176.300 -0.277 0.000 1.072 248 D CA 0.038 53.947 54.000 -0.151 0.000 0.850 248 D CB 0.343 41.064 40.800 -0.132 0.000 0.922 248 D HN -0.051 nan 8.370 nan 0.000 0.516 249 R N 0.722 121.042 120.500 -0.299 0.000 2.718 249 R HA 0.362 4.701 4.340 -0.001 0.000 0.307 249 R C -0.516 175.638 176.300 -0.245 0.000 1.244 249 R CA -0.405 55.444 56.100 -0.418 0.000 1.348 249 R CB 0.383 30.403 30.300 -0.466 0.000 1.304 249 R HN 0.205 nan 8.270 nan 0.000 0.663 250 I N 1.155 121.630 120.570 -0.157 0.000 2.331 250 I HA 0.285 4.455 4.170 -0.001 0.000 0.292 250 I C 0.141 176.170 176.117 -0.147 0.000 0.998 250 I CA -0.792 60.416 61.300 -0.152 0.000 1.267 250 I CB 1.751 39.661 38.000 -0.151 0.000 1.386 250 I HN -0.265 nan 8.210 nan 0.000 0.476 251 V N 7.437 127.256 119.914 -0.158 0.000 2.715 251 V HA 0.489 4.608 4.120 -0.001 0.000 0.310 251 V C -0.011 175.997 176.094 -0.144 0.000 1.054 251 V CA -0.633 61.564 62.300 -0.172 0.000 0.928 251 V CB 2.278 34.033 31.823 -0.114 0.000 1.007 251 V HN 0.452 nan 8.190 nan 0.000 0.437 252 I N 2.748 123.224 120.570 -0.156 0.000 2.378 252 I HA 0.472 4.641 4.170 -0.001 0.000 0.291 252 I C -0.132 176.031 176.117 0.077 0.000 0.992 252 I CA -0.180 61.111 61.300 -0.015 0.000 1.154 252 I CB 1.900 39.943 38.000 0.071 0.000 1.315 252 I HN 0.587 nan 8.210 nan 0.000 0.448 253 S N 4.450 120.196 115.700 0.077 0.000 2.596 253 S HA 0.734 5.203 4.470 -0.001 0.000 0.318 253 S C -0.344 174.324 174.600 0.115 0.000 1.097 253 S CA -0.486 57.795 58.200 0.135 0.000 1.080 253 S CB 1.069 64.360 63.200 0.152 0.000 0.991 253 S HN 0.818 nan 8.310 nan 0.000 0.471 254 G N 3.421 112.300 108.800 0.132 0.000 2.415 254 G HA2 0.617 4.576 3.960 -0.001 0.000 0.327 254 G HA3 0.617 4.576 3.960 -0.001 0.000 0.327 254 G C -1.448 173.573 174.900 0.202 0.000 1.182 254 G CA -0.602 44.557 45.100 0.098 0.000 0.924 254 G HN 0.618 nan 8.290 nan 0.000 0.470 255 F N 3.299 123.300 119.950 0.085 0.000 2.427 255 F HA 0.619 5.145 4.527 -0.002 0.000 0.346 255 F C 0.861 176.732 175.800 0.118 0.000 1.120 255 F CA 0.148 58.236 58.000 0.147 0.000 1.033 255 F CB 1.654 40.752 39.000 0.162 0.000 1.126 255 F HN 0.803 nan 8.300 nan 0.000 0.462 256 S N 3.672 119.010 115.700 -0.604 0.000 4.059 256 S HA -0.360 4.109 4.470 -0.001 0.000 0.624 256 S C 1.186 175.681 174.600 -0.174 0.000 2.019 256 S CA 1.397 59.325 58.200 -0.454 0.000 4.197 256 S CB -1.489 61.228 63.200 -0.805 0.000 0.215 256 S HN 1.161 nan 8.310 nan 0.000 0.609 257 L N 2.731 123.911 121.223 -0.072 0.000 2.103 257 L HA -0.027 4.312 4.340 -0.001 0.000 0.215 257 L C 2.392 179.284 176.870 0.036 0.000 1.080 257 L CA 3.204 58.059 54.840 0.024 0.000 0.764 257 L CB -1.369 40.705 42.059 0.024 0.000 0.890 257 L HN 0.770 nan 8.230 nan 0.000 0.435 258 G N -2.167 106.652 108.800 0.032 0.000 2.501 258 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.220 258 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.220 258 G C 1.441 176.320 174.900 -0.035 0.000 1.114 258 G CA 1.148 46.277 45.100 0.048 0.000 0.757 258 G HN 0.580 nan 8.290 nan 0.000 0.559 259 T N -1.540 112.918 114.554 -0.159 0.000 2.962 259 T HA 0.030 4.379 4.350 -0.001 0.000 0.270 259 T C 1.847 176.388 174.700 -0.264 0.000 1.088 259 T CA 1.326 63.215 62.100 -0.351 0.000 1.127 259 T CB -0.067 68.295 68.868 -0.844 0.000 0.883 259 T HN 0.465 nan 8.240 nan 0.000 0.493 260 E N 1.755 121.869 120.200 -0.145 0.000 2.028 260 E HA 0.056 4.405 4.350 -0.001 0.000 0.190 260 E C -1.340 175.257 176.600 -0.005 0.000 0.984 260 E CA 0.285 56.628 56.400 -0.096 0.000 0.800 260 E CB -0.962 28.764 29.700 0.043 0.000 0.758 260 E HN 0.500 nan 8.360 nan 0.000 0.448 265 L N 2.061 123.329 121.223 0.076 0.000 2.046 265 L HA 0.053 4.392 4.340 -0.001 0.000 0.208 265 L C 2.488 179.424 176.870 0.111 0.000 1.077 265 L CA 2.847 57.745 54.840 0.097 0.000 0.747 265 L CB -1.196 40.922 42.059 0.098 0.000 0.896 265 L HN 0.485 nan 8.230 nan 0.000 0.432 266 G N -1.311 107.574 108.800 0.142 0.000 2.418 266 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.217 266 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.217 266 G C 1.658 176.571 174.900 0.021 0.000 1.158 266 G CA 0.989 46.203 45.100 0.190 0.000 0.771 266 G HN 0.264 nan 8.290 nan 0.000 0.545 267 V N 0.823 120.682 119.914 -0.091 0.000 2.358 267 V HA -0.079 4.040 4.120 -0.001 0.000 0.246 267 V C 2.854 178.885 176.094 -0.105 0.000 1.047 267 V CA 1.363 63.578 62.300 -0.142 0.000 1.035 267 V CB -0.296 31.403 31.823 -0.208 0.000 0.658 267 V HN 0.339 nan 8.190 nan 0.000 0.452 268 L N -0.552 120.627 121.223 -0.072 0.000 2.240 268 L HA 0.056 4.395 4.340 -0.001 0.000 0.211 268 L C 0.792 177.647 176.870 -0.026 0.000 1.106 268 L CA 0.832 55.631 54.840 -0.068 0.000 0.793 268 L CB -0.057 41.961 42.059 -0.068 0.000 0.927 268 L HN 0.324 nan 8.230 nan 0.000 0.446 269 D N -0.644 119.764 120.400 0.012 0.000 2.454 269 D HA 0.094 4.734 4.640 -0.001 0.000 0.247 269 D C 0.669 176.996 176.300 0.045 0.000 1.129 269 D CA -0.133 53.880 54.000 0.021 0.000 0.877 269 D CB 1.386 42.200 40.800 0.023 0.000 1.082 269 D HN -0.323 nan 8.370 nan 0.000 0.537 270 K N 1.640 122.053 120.400 0.021 0.000 2.442 270 K HA -0.027 4.292 4.320 -0.001 0.000 0.198 270 K C 0.729 177.350 176.600 0.035 0.000 1.042 270 K CA 0.719 57.027 56.287 0.034 0.000 0.958 270 K CB -0.046 32.459 32.500 0.007 0.000 0.766 270 K HN 0.496 nan 8.250 nan 0.000 0.474 271 D N -0.040 120.369 120.400 0.015 0.000 2.355 271 D HA 0.128 4.767 4.640 -0.001 0.000 0.218 271 D C 0.580 176.876 176.300 -0.007 0.000 1.004 271 D CA 0.126 54.128 54.000 0.003 0.000 0.880 271 D CB -0.193 40.595 40.800 -0.019 0.000 0.911 271 D HN 0.337 nan 8.370 nan 0.000 0.528 272 I N 1.113 121.671 120.570 -0.019 0.000 2.710 272 I HA -0.198 3.972 4.170 -0.001 0.000 0.286 272 I C 1.485 177.528 176.117 -0.124 0.000 1.181 272 I CA 0.062 61.296 61.300 -0.110 0.000 1.430 272 I CB 0.620 38.514 38.000 -0.176 0.000 1.367 272 I HN -0.076 nan 8.210 nan 0.000 0.577 273 Y N 6.469 126.604 120.300 -0.275 0.000 2.269 273 Y HA 0.344 4.893 4.550 -0.002 0.000 0.294 273 Y C 0.821 176.570 175.900 -0.251 0.000 1.120 273 Y CA 0.858 58.828 58.100 -0.217 0.000 1.159 273 Y CB 0.360 38.700 38.460 -0.200 0.000 1.024 273 Y HN 0.620 nan 8.280 nan 0.000 0.532 274 A N -1.210 121.340 122.820 -0.450 0.000 2.610 274 A HA 0.608 4.927 4.320 -0.001 0.000 0.291 274 A C -2.031 175.198 177.584 -0.593 0.000 1.086 274 A CA -0.559 51.242 52.037 -0.392 0.000 0.677 274 A CB 0.409 19.311 19.000 -0.163 0.000 1.278 274 A HN 0.079 nan 8.150 nan 0.000 0.414 275 F N -0.286 119.745 119.950 0.135 0.000 2.578 275 F HA 0.607 5.133 4.527 -0.002 0.000 0.311 275 F C -0.230 175.562 175.800 -0.013 0.000 1.094 275 F CA -0.758 57.275 58.000 0.055 0.000 0.923 275 F CB 2.609 41.605 39.000 -0.008 0.000 1.230 275 F HN 0.296 nan 8.300 nan 0.000 0.450 276 V N 2.797 122.805 119.914 0.157 0.000 2.350 276 V HA 0.203 4.322 4.120 -0.001 0.000 0.285 276 V C -1.318 174.790 176.094 0.024 0.000 1.014 276 V CA -0.813 61.488 62.300 0.001 0.000 0.831 276 V CB 1.228 33.138 31.823 0.144 0.000 1.000 276 V HN 0.635 nan 8.190 nan 0.000 0.433 277 Y N 4.537 124.677 120.300 -0.268 0.000 2.804 277 Y HA 0.388 4.937 4.550 -0.002 0.000 0.330 277 Y C 0.707 176.571 175.900 -0.059 0.000 1.092 277 Y CA -0.576 57.411 58.100 -0.189 0.000 1.315 277 Y CB 0.620 38.810 38.460 -0.451 0.000 1.188 277 Y HN 0.716 nan 8.280 nan 0.000 0.512 278 N N 3.627 122.360 118.700 0.055 0.000 3.322 278 N HA 0.139 4.878 4.740 -0.001 0.000 0.290 278 N C -1.597 174.025 175.510 0.186 0.000 1.297 278 N CA -0.046 53.090 53.050 0.144 0.000 1.167 278 N CB -0.021 38.604 38.487 0.231 0.000 1.434 278 N HN 0.549 nan 8.380 nan 0.000 0.526 279 D N 0.178 120.712 120.400 0.223 0.000 2.648 279 D HA 0.125 4.765 4.640 -0.001 0.000 0.244 279 D C -0.933 175.638 176.300 0.451 0.000 1.244 279 D CA -0.692 53.471 54.000 0.272 0.000 0.772 279 D CB 0.707 41.531 40.800 0.040 0.000 1.379 279 D HN 0.082 nan 8.370 nan 0.000 0.428 280 F N 1.222 121.363 119.950 0.318 0.000 2.506 280 F HA 0.422 4.948 4.527 -0.001 0.000 0.351 280 F C -0.281 175.774 175.800 0.424 0.000 1.136 280 F CA -0.933 57.266 58.000 0.330 0.000 1.298 280 F CB 0.222 39.383 39.000 0.269 0.000 1.145 280 F HN 0.147 nan 8.300 nan 0.000 0.593 281 L N 6.170 127.540 121.223 0.246 0.000 2.325 281 L HA 0.284 4.623 4.340 -0.001 0.000 0.284 281 L C -0.638 176.244 176.870 0.021 0.000 1.089 281 L CA -0.202 54.689 54.840 0.084 0.000 0.836 281 L CB 0.056 42.086 42.059 -0.048 0.000 1.184 281 L HN 0.960 nan 8.230 nan 0.000 0.444 282 C N 5.595 124.882 119.300 -0.022 0.000 2.329 282 C HA 0.407 4.866 4.460 -0.001 0.000 0.329 282 C C 0.070 175.105 174.990 0.076 0.000 1.275 282 C CA -0.699 58.329 59.018 0.017 0.000 1.726 282 C CB 0.970 28.586 27.740 -0.205 0.000 2.291 282 C HN 0.814 nan 8.230 nan 0.000 0.514 283 Q N 3.235 123.082 119.800 0.079 0.000 2.503 283 Q HA 0.144 4.483 4.340 -0.001 0.000 0.227 283 Q C 1.280 177.249 176.000 -0.050 0.000 1.109 283 Q CA 0.278 56.094 55.803 0.021 0.000 0.922 283 Q CB 1.321 30.077 28.738 0.030 0.000 1.249 283 Q HN 1.030 nan 8.270 nan 0.000 0.530 284 T N -0.288 114.178 114.554 -0.147 0.000 2.995 284 T HA -0.160 4.189 4.350 -0.001 0.000 0.269 284 T C 1.353 175.923 174.700 -0.217 0.000 1.091 284 T CA 1.078 63.106 62.100 -0.120 0.000 1.128 284 T CB 0.190 68.969 68.868 -0.149 0.000 0.891 284 T HN 0.568 nan 8.240 nan 0.000 0.492 285 Q N 1.118 120.593 119.800 -0.541 0.000 2.016 285 Q HA -0.171 4.168 4.340 -0.001 0.000 0.200 285 Q C 2.432 178.039 176.000 -0.655 0.000 0.978 285 Q CA 1.727 56.779 55.803 -1.251 0.000 0.833 285 Q CB -0.244 27.746 28.738 -1.247 0.000 0.895 285 Q HN 0.777 nan 8.270 nan 0.000 0.427 286 E N 0.379 120.366 120.200 -0.355 0.000 2.085 286 E HA -0.284 4.065 4.350 -0.001 0.000 0.194 286 E C 2.177 178.669 176.600 -0.179 0.000 0.994 286 E CA 1.239 57.521 56.400 -0.196 0.000 0.801 286 E CB -0.130 29.532 29.700 -0.063 0.000 0.743 286 E HN 0.273 nan 8.360 nan 0.000 0.453 287 R N 0.062 120.443 120.500 -0.198 0.000 2.083 287 R HA -0.179 4.160 4.340 -0.001 0.000 0.237 287 R C 2.265 178.317 176.300 -0.413 0.000 1.137 287 R CA 1.573 57.462 56.100 -0.352 0.000 0.951 287 R CB -0.388 29.614 30.300 -0.496 0.000 0.851 287 R HN 0.231 nan 8.270 nan 0.000 0.434 288 A N 0.070 122.630 122.820 -0.433 0.000 1.972 288 A HA -0.079 4.240 4.320 -0.001 0.000 0.219 288 A C 2.227 179.665 177.584 -0.243 0.000 1.169 288 A CA 1.474 53.227 52.037 -0.475 0.000 0.635 288 A CB -0.315 18.395 19.000 -0.484 0.000 0.810 288 A HN 0.253 nan 8.150 nan 0.000 0.446 289 V N 0.004 119.774 119.914 -0.239 0.000 2.379 289 V HA -0.101 4.018 4.120 -0.001 0.000 0.245 289 V C 1.607 177.774 176.094 0.122 0.000 1.044 289 V CA 1.407 63.631 62.300 -0.128 0.000 1.036 289 V CB -0.819 30.840 31.823 -0.274 0.000 0.664 289 V HN 0.536 nan 8.190 nan 0.000 0.453 293 K N 3.416 123.783 120.400 -0.054 0.000 2.416 293 K HA 0.399 4.718 4.320 -0.001 0.000 0.283 293 K C -2.542 174.026 176.600 -0.053 0.000 1.037 293 K CA -1.407 54.851 56.287 -0.048 0.000 0.995 293 K CB 0.288 32.767 32.500 -0.035 0.000 0.938 293 K HN 0.063 nan 8.250 nan 0.000 0.475 294 P HA -0.018 nan 4.420 nan 0.000 0.269 294 P C -1.030 176.254 177.300 -0.027 0.000 1.209 294 P CA -0.206 62.864 63.100 -0.050 0.000 0.776 294 P CB 0.602 32.280 31.700 -0.036 0.000 0.876 295 D N 1.001 121.389 120.400 -0.021 0.000 2.507 295 D HA 0.252 4.891 4.640 -0.001 0.000 0.280 295 D C 1.382 177.684 176.300 0.003 0.000 1.219 295 D CA -0.391 53.606 54.000 -0.006 0.000 1.085 295 D CB -0.325 40.476 40.800 0.001 0.000 1.134 295 D HN 0.182 nan 8.370 nan 0.000 0.583 296 K N -0.694 119.713 120.400 0.011 0.000 2.209 296 K HA -0.083 4.236 4.320 -0.001 0.000 0.204 296 K C 1.615 178.225 176.600 0.017 0.000 1.048 296 K CA 1.377 57.674 56.287 0.017 0.000 0.940 296 K CB -0.825 31.687 32.500 0.020 0.000 0.729 296 K HN 0.500 nan 8.250 nan 0.000 0.451 297 E N 0.629 120.837 120.200 0.013 0.000 2.489 297 E HA 0.004 4.353 4.350 -0.001 0.000 0.193 297 E C -0.362 176.239 176.600 0.002 0.000 1.057 297 E CA -0.104 56.302 56.400 0.010 0.000 0.866 297 E CB 0.167 29.875 29.700 0.012 0.000 0.916 297 E HN 0.570 nan 8.360 nan 0.000 0.500 298 N N 1.652 120.352 118.700 -0.000 0.000 2.754 298 N HA -0.153 4.586 4.740 -0.001 0.000 0.248 298 N C -0.446 175.039 175.510 -0.041 0.000 1.093 298 N CA 0.747 53.789 53.050 -0.013 0.000 0.699 298 N CB -0.551 37.934 38.487 -0.004 0.000 1.016 298 N HN 0.138 nan 8.380 nan 0.000 0.552 299 R N 0.416 120.894 120.500 -0.037 0.000 2.828 299 R HA 0.452 4.791 4.340 -0.001 0.000 0.264 299 R C 0.641 176.900 176.300 -0.068 0.000 1.022 299 R CA -0.579 55.492 56.100 -0.049 0.000 1.021 299 R CB 0.966 31.261 30.300 -0.009 0.000 1.163 299 R HN 0.108 nan 8.270 nan 0.000 0.494 300 R N 2.061 122.502 120.500 -0.098 0.000 2.471 300 R HA 0.283 4.623 4.340 -0.001 0.000 0.292 300 R C -1.950 174.371 176.300 0.034 0.000 1.192 300 R CA -1.529 54.515 56.100 -0.093 0.000 1.257 300 R CB 0.652 30.783 30.300 -0.281 0.000 1.130 300 R HN 0.352 nan 8.270 nan 0.000 0.558 301 P HA -0.053 nan 4.420 nan 0.000 0.268 301 P C -0.400 176.970 177.300 0.117 0.000 1.205 301 P CA -0.155 62.996 63.100 0.085 0.000 0.771 301 P CB 0.565 32.293 31.700 0.045 0.000 0.858 302 F N 4.606 124.586 119.950 0.050 0.000 2.506 302 F HA 0.138 4.664 4.527 -0.002 0.000 0.351 302 F C -0.981 174.817 175.800 -0.004 0.000 1.136 302 F CA -1.498 56.531 58.000 0.049 0.000 1.298 302 F CB 0.047 39.089 39.000 0.069 0.000 1.145 302 F HN 0.324 nan 8.300 nan 0.000 0.593 303 P HA -0.106 nan 4.420 nan 0.000 0.219 303 P C -1.198 176.050 177.300 -0.087 0.000 1.146 303 P CA 1.419 64.357 63.100 -0.269 0.000 0.808 303 P CB -0.007 31.432 31.700 -0.436 0.000 0.779 304 N N -3.167 115.576 118.700 0.072 0.000 2.934 304 N HA 0.275 5.015 4.740 -0.001 0.000 0.253 304 N C -0.804 174.839 175.510 0.221 0.000 1.466 304 N CA -0.859 52.234 53.050 0.071 0.000 0.858 304 N CB 0.374 38.733 38.487 -0.214 0.000 1.459 304 N HN -0.168 nan 8.380 nan 0.000 0.532 305 S N -0.930 114.891 115.700 0.201 0.000 2.713 305 S HA 0.360 4.829 4.470 -0.001 0.000 0.277 305 S C 1.474 176.137 174.600 0.106 0.000 1.168 305 S CA -0.522 57.763 58.200 0.142 0.000 0.994 305 S CB -0.080 63.179 63.200 0.097 0.000 1.054 305 S HN 0.767 nan 8.310 nan 0.000 0.555 306 I N -1.852 118.732 120.570 0.022 0.000 3.010 306 I HA -0.002 4.167 4.170 -0.001 0.000 0.271 306 I C 2.332 178.419 176.117 -0.051 0.000 1.293 306 I CA 0.877 62.168 61.300 -0.015 0.000 1.452 306 I CB -0.414 37.573 38.000 -0.021 0.000 1.082 306 I HN 0.716 nan 8.210 nan 0.000 0.484 307 R N 0.952 121.356 120.500 -0.160 0.000 2.159 307 R HA -0.176 4.163 4.340 -0.001 0.000 0.237 307 R C 1.443 177.439 176.300 -0.507 0.000 1.131 307 R CA 1.512 57.302 56.100 -0.516 0.000 0.982 307 R CB -0.313 29.438 30.300 -0.917 0.000 0.868 307 R HN 0.594 nan 8.270 nan 0.000 0.453 308 H N -0.655 118.338 119.070 -0.129 0.000 2.520 308 H HA 0.067 4.622 4.556 -0.001 0.000 0.284 308 H C -0.436 174.857 175.328 -0.058 0.000 1.037 308 H CA -0.301 55.714 56.048 -0.054 0.000 1.168 308 H CB 0.467 30.213 29.762 -0.027 0.000 1.497 308 H HN 0.057 nan 8.280 nan 0.000 0.547 309 L N 1.954 123.189 121.223 0.021 0.000 2.283 309 L HA 0.299 4.639 4.340 -0.001 0.000 0.287 309 L C -0.766 176.115 176.870 0.018 0.000 1.073 309 L CA -0.366 54.451 54.840 -0.039 0.000 0.822 309 L CB 0.141 42.168 42.059 -0.053 0.000 1.186 309 L HN -0.069 nan 8.230 nan 0.000 0.436 310 I N 7.717 128.287 120.570 -0.002 0.000 2.437 310 I HA 0.396 4.566 4.170 -0.001 0.000 0.279 310 I C -2.074 174.100 176.117 0.095 0.000 1.028 310 I CA -1.672 59.702 61.300 0.122 0.000 1.142 310 I CB 1.125 39.279 38.000 0.257 0.000 1.266 310 I HN 0.518 nan 8.210 nan 0.000 0.461 311 P HA 0.175 nan 4.420 nan 0.000 0.262 311 P C 1.017 178.377 177.300 0.101 0.000 1.182 311 P CA 0.553 63.691 63.100 0.063 0.000 0.761 311 P CB 0.615 32.356 31.700 0.069 0.000 0.795 312 G N 1.961 110.801 108.800 0.067 0.000 2.179 312 G HA2 -0.396 3.563 3.960 -0.001 0.000 0.260 312 G HA3 -0.396 3.563 3.960 -0.001 0.000 0.260 312 G C 0.882 175.849 174.900 0.111 0.000 0.977 312 G CA 0.336 45.474 45.100 0.065 0.000 0.641 312 G HN 0.521 nan 8.290 nan 0.000 0.533 313 Y N 0.410 120.721 120.300 0.018 0.000 2.128 313 Y HA -0.083 4.466 4.550 -0.001 0.000 0.284 313 Y C 2.525 178.511 175.900 0.143 0.000 1.154 313 Y CA 2.726 60.885 58.100 0.099 0.000 1.149 313 Y CB -0.146 38.319 38.460 0.008 0.000 0.976 313 Y HN 0.367 nan 8.280 nan 0.000 0.505 314 W N 0.652 122.158 121.300 0.343 0.000 2.611 314 W HA -0.046 4.613 4.660 -0.002 0.000 0.251 314 W C 2.090 178.608 176.519 -0.001 0.000 1.265 314 W CA 0.928 58.394 57.345 0.202 0.000 1.295 314 W CB -0.757 28.790 29.460 0.146 0.000 1.129 314 W HN 0.204 nan 8.180 nan 0.000 0.630 315 R N -1.210 119.316 120.500 0.043 0.000 2.235 315 R HA -0.134 4.205 4.340 -0.001 0.000 0.213 315 R C 1.459 177.524 176.300 -0.392 0.000 1.059 315 R CA 1.140 57.100 56.100 -0.233 0.000 0.997 315 R CB -0.301 29.743 30.300 -0.426 0.000 0.884 315 R HN 0.198 nan 8.270 nan 0.000 0.462 316 Y N -1.196 118.976 120.300 -0.214 0.000 2.539 316 Y HA 0.190 4.740 4.550 -0.001 0.000 0.284 316 Y C 0.292 176.044 175.900 -0.246 0.000 1.134 316 Y CA -0.261 57.577 58.100 -0.437 0.000 1.251 316 Y CB 0.590 38.397 38.460 -1.089 0.000 1.260 316 Y HN -0.128 nan 8.280 nan 0.000 0.528 317 F N -3.070 117.083 119.950 0.338 0.000 2.900 317 F HA 0.465 4.991 4.527 -0.002 0.000 0.321 317 F C -1.299 174.783 175.800 0.470 0.000 1.160 317 F CA -2.328 55.877 58.000 0.343 0.000 0.890 317 F CB 0.463 39.628 39.000 0.273 0.000 1.334 317 F HN -0.361 nan 8.300 nan 0.000 0.459 318 N N -0.206 118.944 118.700 0.749 0.000 2.453 318 N HA 0.427 5.166 4.740 -0.001 0.000 0.290 318 N C 0.294 176.176 175.510 0.621 0.000 1.250 318 N CA -0.606 52.836 53.050 0.653 0.000 0.815 318 N CB 1.433 40.141 38.487 0.368 0.000 1.381 318 N HN 0.418 nan 8.380 nan 0.000 0.510 319 F N 1.336 121.518 119.950 0.386 0.000 2.126 319 F HA -0.017 4.509 4.527 -0.001 0.000 0.299 319 F C -0.497 175.405 175.800 0.170 0.000 1.096 319 F CA 0.780 58.937 58.000 0.261 0.000 1.255 319 F CB -2.134 37.004 39.000 0.229 0.000 0.997 319 F HN 0.468 nan 8.300 nan 0.000 0.479 320 P HA -0.112 nan 4.420 nan 0.000 0.217 320 P C 1.237 178.679 177.300 0.237 0.000 1.150 320 P CA 1.696 64.913 63.100 0.195 0.000 0.832 320 P CB -0.009 31.771 31.700 0.133 0.000 0.787 321 D N -0.838 119.760 120.400 0.329 0.000 2.117 321 D HA -0.092 4.547 4.640 -0.001 0.000 0.198 321 D C 2.019 178.512 176.300 0.322 0.000 0.982 321 D CA 1.054 55.330 54.000 0.460 0.000 0.828 321 D CB -0.694 40.458 40.800 0.587 0.000 0.967 321 D HN 0.025 nan 8.370 nan 0.000 0.464 322 V N 1.745 121.740 119.914 0.134 0.000 2.270 322 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 322 V C 2.870 178.946 176.094 -0.030 0.000 1.043 322 V CA 1.721 63.953 62.300 -0.113 0.000 1.014 322 V CB -0.652 31.043 31.823 -0.212 0.000 0.645 322 V HN 0.143 nan 8.190 nan 0.000 0.447 323 V N -0.638 119.323 119.914 0.079 0.000 2.515 323 V HA -0.123 3.997 4.120 -0.001 0.000 0.250 323 V C 2.523 178.743 176.094 0.209 0.000 1.058 323 V CA 1.733 64.093 62.300 0.100 0.000 1.064 323 V CB -1.542 30.393 31.823 0.188 0.000 0.675 323 V HN 0.388 nan 8.190 nan 0.000 0.461 324 A N 1.806 124.782 122.820 0.260 0.000 1.940 324 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 324 A C 2.553 180.340 177.584 0.338 0.000 1.176 324 A CA 2.606 54.844 52.037 0.336 0.000 0.631 324 A CB -1.079 18.062 19.000 0.235 0.000 0.814 324 A HN 1.004 nan 8.150 nan 0.000 0.446 325 S N -0.341 115.479 115.700 0.201 0.000 2.515 325 S HA 0.053 4.522 4.470 -0.001 0.000 0.231 325 S C 1.538 176.073 174.600 -0.109 0.000 0.987 325 S CA 0.948 59.079 58.200 -0.115 0.000 0.936 325 S CB -0.618 62.241 63.200 -0.568 0.000 0.766 325 S HN 0.474 nan 8.310 nan 0.000 0.528 326 L N 1.208 122.402 121.223 -0.047 0.000 2.465 326 L HA 0.226 4.565 4.340 -0.001 0.000 0.224 326 L C 1.603 178.465 176.870 -0.014 0.000 1.145 326 L CA 0.093 54.903 54.840 -0.050 0.000 0.834 326 L CB -0.958 40.998 42.059 -0.171 0.000 0.944 326 L HN 0.381 nan 8.230 nan 0.000 0.451 327 A N 1.475 124.156 122.820 -0.231 0.000 2.561 327 A HA 0.112 4.432 4.320 -0.001 0.000 0.234 327 A C -1.455 176.027 177.584 -0.170 0.000 1.055 327 A CA -0.602 51.022 52.037 -0.689 0.000 0.756 327 A CB -0.281 18.175 19.000 -0.907 0.000 0.986 327 A HN 0.045 nan 8.150 nan 0.000 0.505 328 P HA 0.129 nan 4.420 nan 0.000 0.258 328 P C -0.069 177.301 177.300 0.117 0.000 1.416 328 P CA -0.260 62.765 63.100 -0.125 0.000 0.927 328 P CB 0.074 31.761 31.700 -0.022 0.000 1.444 329 R N 1.834 122.430 120.500 0.161 0.000 2.538 329 R HA 0.142 4.481 4.340 -0.001 0.000 0.282 329 R C -2.109 174.380 176.300 0.314 0.000 1.009 329 R CA -1.375 54.839 56.100 0.190 0.000 1.063 329 R CB -1.303 29.206 30.300 0.348 0.000 0.945 329 R HN 0.131 nan 8.270 nan 0.000 0.414 330 P HA -0.053 nan 4.420 nan 0.000 0.261 330 P C -0.678 176.837 177.300 0.358 0.000 1.173 330 P CA 0.612 63.815 63.100 0.171 0.000 0.760 330 P CB 0.396 32.047 31.700 -0.082 0.000 0.783 331 I N 3.806 124.507 120.570 0.219 0.000 2.692 331 I HA 0.501 4.671 4.170 -0.001 0.000 0.293 331 I C -1.413 174.327 176.117 -0.629 0.000 1.200 331 I CA -1.100 60.130 61.300 -0.117 0.000 1.036 331 I CB 1.601 39.477 38.000 -0.207 0.000 1.258 331 I HN 0.188 nan 8.210 nan 0.000 0.421 332 I N 6.782 126.718 120.570 -1.058 0.000 2.433 332 I HA 0.487 4.656 4.170 -0.001 0.000 0.292 332 I C -1.591 173.995 176.117 -0.884 0.000 1.001 332 I CA -0.553 60.054 61.300 -1.155 0.000 1.119 332 I CB 1.339 38.303 38.000 -1.728 0.000 1.289 332 I HN 0.443 nan 8.210 nan 0.000 0.438 333 F N 4.746 124.434 119.950 -0.437 0.000 2.402 333 F HA 0.301 4.827 4.527 -0.001 0.000 0.355 333 F C 1.190 176.928 175.800 -0.104 0.000 1.123 333 F CA -0.506 57.380 58.000 -0.189 0.000 1.021 333 F CB 1.911 40.774 39.000 -0.228 0.000 1.160 333 F HN 0.497 nan 8.300 nan 0.000 0.451 334 T N -2.256 112.337 114.554 0.065 0.000 3.054 334 T HA 0.238 4.587 4.350 -0.001 0.000 0.255 334 T C 0.444 175.089 174.700 -0.091 0.000 1.035 334 T CA 0.061 62.120 62.100 -0.067 0.000 0.941 334 T CB -0.105 68.613 68.868 -0.250 0.000 1.026 334 T HN 0.614 nan 8.240 nan 0.000 0.533 335 E N 0.969 121.182 120.200 0.023 0.000 3.843 335 E HA 0.446 4.796 4.350 -0.001 0.000 0.189 335 E C 0.781 177.460 176.600 0.132 0.000 1.013 335 E CA -0.427 55.839 56.400 -0.224 0.000 1.395 335 E CB 0.680 30.198 29.700 -0.303 0.000 1.136 335 E HN 0.573 nan 8.360 nan 0.000 0.444 336 G N 0.585 109.540 108.800 0.258 0.000 2.601 336 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.261 336 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.261 336 G C 0.406 175.339 174.900 0.055 0.000 1.289 336 G CA -0.281 44.933 45.100 0.190 0.000 0.920 336 G HN 0.897 nan 8.290 nan 0.000 0.571 337 G N -2.898 105.844 108.800 -0.097 0.000 2.315 337 G HA2 0.446 4.405 3.960 -0.001 0.000 0.296 337 G HA3 0.446 4.405 3.960 -0.001 0.000 0.296 337 G C -0.570 174.110 174.900 -0.366 0.000 1.289 337 G CA -0.216 44.792 45.100 -0.153 0.000 0.996 337 G HN 1.421 nan 8.290 nan 0.000 0.487 338 L N 1.111 122.128 121.223 -0.343 0.000 2.397 338 L HA 0.236 4.575 4.340 -0.001 0.000 0.271 338 L C 1.496 178.127 176.870 -0.398 0.000 1.148 338 L CA -0.615 54.044 54.840 -0.301 0.000 0.825 338 L CB 0.736 42.669 42.059 -0.210 0.000 1.117 338 L HN 0.684 nan 8.230 nan 0.000 0.456 339 D N 1.664 121.925 120.400 -0.232 0.000 2.158 339 D HA -0.218 4.421 4.640 -0.001 0.000 0.197 339 D C 1.963 178.165 176.300 -0.164 0.000 0.995 339 D CA 1.330 55.240 54.000 -0.150 0.000 0.846 339 D CB 0.117 40.874 40.800 -0.071 0.000 0.941 339 D HN 0.514 nan 8.370 nan 0.000 0.456 340 R N 0.900 121.303 120.500 -0.163 0.000 2.103 340 R HA -0.167 4.172 4.340 -0.001 0.000 0.242 340 R C 1.355 177.573 176.300 -0.136 0.000 1.142 340 R CA 1.664 57.682 56.100 -0.137 0.000 0.960 340 R CB 0.062 30.278 30.300 -0.141 0.000 0.858 340 R HN 0.070 nan 8.270 nan 0.000 0.439 341 D N -0.452 119.840 120.400 -0.179 0.000 2.194 341 D HA -0.097 4.543 4.640 -0.001 0.000 0.204 341 D C 1.772 177.989 176.300 -0.139 0.000 0.964 341 D CA 0.752 54.664 54.000 -0.147 0.000 0.846 341 D CB -0.192 40.519 40.800 -0.149 0.000 0.962 341 D HN 0.170 nan 8.370 nan 0.000 0.490 342 F N 1.625 121.310 119.950 -0.441 0.000 2.171 342 F HA -0.021 4.506 4.527 -0.001 0.000 0.300 342 F C 2.409 177.763 175.800 -0.744 0.000 1.090 342 F CA 0.626 58.120 58.000 -0.842 0.000 1.293 342 F CB -0.723 37.692 39.000 -0.974 0.000 1.013 342 F HN -0.089 nan 8.300 nan 0.000 0.486 343 R N 0.045 120.401 120.500 -0.241 0.000 2.096 343 R HA -0.160 4.180 4.340 -0.001 0.000 0.235 343 R C 2.332 178.561 176.300 -0.118 0.000 1.127 343 R CA 1.162 57.157 56.100 -0.175 0.000 0.968 343 R CB -0.798 29.442 30.300 -0.100 0.000 0.861 343 R HN 0.321 nan 8.270 nan 0.000 0.440 344 L N 0.703 121.867 121.223 -0.098 0.000 1.994 344 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 344 L C 2.120 178.889 176.870 -0.168 0.000 1.071 344 L CA 1.359 56.153 54.840 -0.077 0.000 0.745 344 L CB -0.197 41.854 42.059 -0.013 0.000 0.892 344 L HN -0.025 nan 8.230 nan 0.000 0.431 345 V N -0.173 119.688 119.914 -0.088 0.000 2.343 345 V HA -0.307 3.812 4.120 -0.001 0.000 0.247 345 V C 2.482 178.688 176.094 0.188 0.000 1.051 345 V CA 1.969 64.312 62.300 0.071 0.000 1.036 345 V CB -0.660 31.250 31.823 0.145 0.000 0.654 345 V HN 0.549 nan 8.190 nan 0.000 0.451 346 Q N 0.415 120.270 119.800 0.092 0.000 2.084 346 Q HA -0.194 4.146 4.340 -0.001 0.000 0.202 346 Q C 2.457 178.526 176.000 0.116 0.000 0.978 346 Q CA 2.270 58.168 55.803 0.158 0.000 0.844 346 Q CB -0.668 28.074 28.738 0.006 0.000 0.898 346 Q HN 0.585 nan 8.270 nan 0.000 0.426 347 S N -0.903 114.811 115.700 0.024 0.000 2.368 347 S HA -0.140 4.329 4.470 -0.001 0.000 0.225 347 S C 1.899 176.515 174.600 0.026 0.000 1.030 347 S CA 1.361 59.589 58.200 0.047 0.000 0.999 347 S CB -0.545 62.730 63.200 0.125 0.000 0.844 347 S HN 0.551 nan 8.310 nan 0.000 0.459 348 A N -0.042 122.671 122.820 -0.177 0.000 1.902 348 A HA 0.002 4.321 4.320 -0.001 0.000 0.217 348 A C 1.958 179.559 177.584 0.029 0.000 1.181 348 A CA 1.539 53.539 52.037 -0.061 0.000 0.623 348 A CB -1.175 17.732 19.000 -0.154 0.000 0.818 348 A HN 0.662 nan 8.150 nan 0.000 0.443 349 Y N 0.026 120.345 120.300 0.032 0.000 2.224 349 Y HA -0.136 4.414 4.550 -0.001 0.000 0.289 349 Y C 2.887 178.768 175.900 -0.031 0.000 1.146 349 Y CA 1.011 59.136 58.100 0.042 0.000 1.182 349 Y CB -0.447 38.063 38.460 0.083 0.000 0.983 349 Y HN 0.344 nan 8.280 nan 0.000 0.524 350 A N -0.202 122.668 122.820 0.083 0.000 1.898 350 A HA -0.115 4.204 4.320 -0.001 0.000 0.216 350 A C 2.429 179.949 177.584 -0.107 0.000 1.181 350 A CA 1.695 53.739 52.037 0.010 0.000 0.620 350 A CB -1.224 17.793 19.000 0.028 0.000 0.819 350 A HN 0.387 nan 8.150 nan 0.000 0.442 351 A N 0.253 122.945 122.820 -0.214 0.000 1.972 351 A HA -0.068 4.251 4.320 -0.001 0.000 0.219 351 A C 2.406 179.578 177.584 -0.688 0.000 1.169 351 A CA 2.155 53.927 52.037 -0.441 0.000 0.635 351 A CB -0.812 17.858 19.000 -0.550 0.000 0.810 351 A HN 1.026 nan 8.150 nan 0.000 0.446 352 S N -2.080 113.215 115.700 -0.674 0.000 2.522 352 S HA 0.339 4.809 4.470 -0.001 0.000 0.227 352 S C 1.469 175.963 174.600 -0.177 0.000 0.986 352 S CA 1.207 59.149 58.200 -0.430 0.000 0.929 352 S CB -0.218 62.841 63.200 -0.236 0.000 0.769 352 S HN 1.907 nan 8.310 nan 0.000 0.529 353 G N 0.811 109.530 108.800 -0.134 0.000 2.176 353 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.232 353 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.232 353 G C 0.039 174.936 174.900 -0.004 0.000 0.986 353 G CA 0.133 45.201 45.100 -0.054 0.000 0.643 353 G HN 0.447 nan 8.290 nan 0.000 0.522 354 K N 0.528 120.944 120.400 0.026 0.000 2.954 354 K HA 0.298 4.617 4.320 -0.001 0.000 0.171 354 K C -1.849 174.857 176.600 0.176 0.000 1.079 354 K CA -1.164 55.177 56.287 0.090 0.000 0.908 354 K CB 2.154 34.716 32.500 0.103 0.000 1.142 354 K HN 0.165 nan 8.250 nan 0.000 0.613 355 P HA -0.215 nan 4.420 nan 0.000 0.218 355 P C 1.013 178.389 177.300 0.127 0.000 1.148 355 P CA 1.311 64.505 63.100 0.157 0.000 0.822 355 P CB 0.349 32.105 31.700 0.094 0.000 0.784 356 E N -0.384 119.870 120.200 0.091 0.000 2.418 356 E HA -0.118 4.232 4.350 -0.001 0.000 0.197 356 E C 1.086 177.710 176.600 0.040 0.000 1.026 356 E CA 0.661 57.094 56.400 0.055 0.000 0.862 356 E CB -1.038 28.689 29.700 0.047 0.000 0.799 356 E HN 0.159 nan 8.360 nan 0.000 0.518 357 N N 1.378 120.129 118.700 0.083 0.000 2.457 357 N HA 0.037 4.776 4.740 -0.001 0.000 0.180 357 N C 0.106 175.547 175.510 -0.114 0.000 1.050 357 N CA 0.934 54.032 53.050 0.080 0.000 0.906 357 N CB 0.188 38.810 38.487 0.226 0.000 0.968 357 N HN 0.291 nan 8.380 nan 0.000 0.445 358 A N 0.484 123.047 122.820 -0.429 0.000 2.274 358 A HA 0.396 4.715 4.320 -0.001 0.000 0.309 358 A C -0.163 176.948 177.584 -0.789 0.000 1.226 358 A CA -0.458 51.091 52.037 -0.815 0.000 0.853 358 A CB 0.548 18.854 19.000 -1.157 0.000 1.146 358 A HN 0.166 nan 8.150 nan 0.000 0.518 359 E N 2.204 121.894 120.200 -0.851 0.000 2.187 359 E HA 0.626 4.975 4.350 -0.001 0.000 0.268 359 E C -1.776 174.207 176.600 -1.028 0.000 0.896 359 E CA -0.440 55.507 56.400 -0.755 0.000 0.766 359 E CB 0.930 30.428 29.700 -0.338 0.000 1.142 359 E HN 0.498 nan 8.360 nan 0.000 0.408 360 F N 3.043 122.661 119.950 -0.552 0.000 2.482 360 F HA 0.459 4.985 4.527 -0.001 0.000 0.331 360 F C 0.168 175.490 175.800 -0.797 0.000 1.115 360 F CA -0.689 56.836 58.000 -0.791 0.000 0.955 360 F CB 1.471 39.767 39.000 -1.173 0.000 1.136 360 F HN 0.371 nan 8.300 nan 0.000 0.452 361 H N 1.435 120.425 119.070 -0.132 0.000 2.768 361 H HA 0.378 4.933 4.556 -0.002 0.000 0.371 361 H C -0.784 174.565 175.328 0.035 0.000 1.151 361 H CA -0.744 55.300 56.048 -0.007 0.000 1.165 361 H CB 2.188 31.923 29.762 -0.044 0.000 1.722 361 H HN 0.575 nan 8.280 nan 0.000 0.543 362 H N 0.784 120.067 119.070 0.355 0.000 2.544 362 H HA 0.133 4.688 4.556 -0.001 0.000 0.342 362 H C -0.305 175.179 175.328 0.261 0.000 1.185 362 H CA -0.355 55.893 56.048 0.332 0.000 1.264 362 H CB 1.134 31.086 29.762 0.317 0.000 1.607 362 H HN 0.492 nan 8.280 nan 0.000 0.550 363 Y N 1.373 121.904 120.300 0.386 0.000 2.597 363 Y HA -0.048 4.501 4.550 -0.001 0.000 0.336 363 Y C -1.101 174.939 175.900 0.233 0.000 1.216 363 Y CA -1.011 57.252 58.100 0.271 0.000 1.463 363 Y CB 0.046 38.693 38.460 0.311 0.000 1.303 363 Y HN 0.533 nan 8.280 nan 0.000 0.576 364 P HA -0.278 nan 4.420 nan 0.000 0.216 364 P C 1.368 178.723 177.300 0.091 0.000 1.154 364 P CA 2.165 65.369 63.100 0.173 0.000 0.865 364 P CB 0.166 31.945 31.700 0.131 0.000 0.789 365 K N -1.261 119.149 120.400 0.017 0.000 2.160 365 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 365 K C 0.696 177.010 176.600 -0.477 0.000 1.047 365 K CA 1.405 57.513 56.287 -0.299 0.000 0.930 365 K CB -0.342 31.842 32.500 -0.526 0.000 0.720 365 K HN 0.117 nan 8.250 nan 0.000 0.450 366 F N -0.875 119.117 119.950 0.070 0.000 2.698 366 F HA 0.357 4.883 4.527 -0.001 0.000 0.304 366 F C 1.420 177.197 175.800 -0.039 0.000 1.108 366 F CA -0.173 57.823 58.000 -0.008 0.000 1.263 366 F CB 0.533 39.519 39.000 -0.022 0.000 1.013 366 F HN -0.017 nan 8.300 nan 0.000 0.532 367 A N -0.748 122.177 122.820 0.176 0.000 2.019 367 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 367 A C 0.870 178.503 177.584 0.082 0.000 1.164 367 A CA 1.176 53.317 52.037 0.175 0.000 0.644 367 A CB -0.463 18.649 19.000 0.187 0.000 0.805 367 A HN 0.254 nan 8.150 nan 0.000 0.449 368 D N -0.546 119.879 120.400 0.041 0.000 2.339 368 D HA 0.182 4.821 4.640 -0.001 0.000 0.241 368 D C 0.884 177.181 176.300 -0.005 0.000 1.183 368 D CA -0.179 53.832 54.000 0.019 0.000 0.859 368 D CB 0.857 41.662 40.800 0.008 0.000 1.067 368 D HN 0.223 nan 8.370 nan 0.000 0.484 369 K N 3.088 123.480 120.400 -0.013 0.000 2.281 369 K HA -0.169 4.150 4.320 -0.001 0.000 0.203 369 K C 1.612 178.199 176.600 -0.021 0.000 1.046 369 K CA 1.101 57.367 56.287 -0.035 0.000 0.938 369 K CB 0.013 32.499 32.500 -0.023 0.000 0.737 369 K HN 0.507 nan 8.250 nan 0.000 0.458 370 A N 0.639 123.453 122.820 -0.009 0.000 2.076 370 A HA -0.116 4.204 4.320 -0.001 0.000 0.220 370 A C 1.959 179.541 177.584 -0.004 0.000 1.160 370 A CA 1.692 53.724 52.037 -0.008 0.000 0.653 370 A CB -0.485 18.511 19.000 -0.006 0.000 0.801 370 A HN 0.302 nan 8.150 nan 0.000 0.455 371 V N -3.375 116.541 119.914 0.004 0.000 3.649 371 V HA 0.259 4.378 4.120 -0.001 0.000 0.275 371 V C 0.663 176.799 176.094 0.070 0.000 1.281 371 V CA -0.233 62.083 62.300 0.026 0.000 1.143 371 V CB -0.718 31.108 31.823 0.005 0.000 0.892 371 V HN 0.419 nan 8.190 nan 0.000 0.441 372 R N 0.929 121.443 120.500 0.022 0.000 2.643 372 R HA 0.620 4.959 4.340 -0.001 0.000 0.272 372 R C -0.646 175.626 176.300 -0.046 0.000 0.995 372 R CA -0.684 55.404 56.100 -0.020 0.000 1.032 372 R CB 1.335 31.568 30.300 -0.111 0.000 1.126 372 R HN 0.263 nan 8.270 nan 0.000 0.505 373 K N 1.542 121.897 120.400 -0.075 0.000 2.389 373 K HA 0.094 4.413 4.320 -0.001 0.000 0.261 373 K C -1.076 175.470 176.600 -0.089 0.000 1.014 373 K CA -0.526 55.719 56.287 -0.070 0.000 0.920 373 K CB 1.152 33.613 32.500 -0.065 0.000 1.149 373 K HN 0.379 nan 8.250 nan 0.000 0.444 374 D N 3.924 124.279 120.400 -0.074 0.000 2.441 374 D HA 0.121 4.760 4.640 -0.001 0.000 0.221 374 D C -0.599 175.659 176.300 -0.070 0.000 1.156 374 D CA -0.464 53.489 54.000 -0.080 0.000 0.896 374 D CB 0.501 41.262 40.800 -0.065 0.000 1.028 374 D HN 0.238 nan 8.370 nan 0.000 0.509 375 V N 1.168 121.033 119.914 -0.083 0.000 2.864 375 V HA 0.520 4.640 4.120 -0.001 0.000 0.314 375 V C 0.926 176.956 176.094 -0.106 0.000 1.073 375 V CA -0.680 61.578 62.300 -0.069 0.000 0.956 375 V CB 2.154 33.949 31.823 -0.047 0.000 1.023 375 V HN 0.168 nan 8.190 nan 0.000 0.435 376 E N 0.739 120.868 120.200 -0.119 0.000 2.285 376 E HA 0.077 4.426 4.350 -0.001 0.000 0.194 376 E C -0.223 176.050 176.600 -0.545 0.000 0.997 376 E CA 1.119 57.350 56.400 -0.282 0.000 0.845 376 E CB -0.059 29.492 29.700 -0.249 0.000 0.782 376 E HN 0.938 nan 8.360 nan 0.000 0.491 377 H N -1.160 117.890 119.070 -0.032 0.000 2.856 377 H HA 0.359 4.914 4.556 -0.001 0.000 0.355 377 H C -0.409 174.899 175.328 -0.034 0.000 1.079 377 H CA -0.552 55.478 56.048 -0.030 0.000 1.240 377 H CB 1.554 31.302 29.762 -0.024 0.000 1.701 377 H HN -0.156 nan 8.280 nan 0.000 0.527 378 L N 2.090 123.356 121.223 0.073 0.000 2.436 378 L HA 0.164 4.503 4.340 -0.001 0.000 0.265 378 L C 0.086 176.983 176.870 0.045 0.000 1.168 378 L CA -0.326 54.532 54.840 0.030 0.000 0.815 378 L CB 0.467 42.540 42.059 0.023 0.000 1.109 378 L HN 0.614 nan 8.230 nan 0.000 0.462 379 D N 1.340 121.753 120.400 0.021 0.000 2.341 379 D HA 0.163 4.802 4.640 -0.001 0.000 0.245 379 D C 0.072 176.389 176.300 0.027 0.000 1.106 379 D CA -0.154 53.857 54.000 0.018 0.000 0.905 379 D CB 0.801 41.603 40.800 0.003 0.000 1.202 379 D HN 0.393 nan 8.370 nan 0.000 0.426 380 E N -0.307 119.909 120.200 0.028 0.000 2.351 380 E HA 0.446 4.796 4.350 -0.001 0.000 0.255 380 E C 0.781 177.391 176.600 0.017 0.000 1.188 380 E CA -0.523 55.899 56.400 0.038 0.000 0.940 380 E CB 0.586 30.322 29.700 0.060 0.000 1.094 380 E HN 0.595 nan 8.360 nan 0.000 0.474 381 G N 0.485 109.291 108.800 0.010 0.000 2.132 381 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.228 381 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.228 381 G C -0.035 174.859 174.900 -0.009 0.000 1.000 381 G CA -0.150 44.945 45.100 -0.009 0.000 0.693 381 G HN 0.223 nan 8.290 nan 0.000 0.515 382 L N 0.575 121.800 121.223 0.002 0.000 2.399 382 L HA 0.663 5.002 4.340 -0.001 0.000 0.265 382 L C 0.624 177.483 176.870 -0.018 0.000 1.089 382 L CA -0.714 54.130 54.840 0.007 0.000 0.802 382 L CB 0.794 42.888 42.059 0.058 0.000 1.180 382 L HN 0.394 nan 8.230 nan 0.000 0.454 383 D N -1.297 119.092 120.400 -0.018 0.000 2.621 383 D HA 0.161 4.800 4.640 -0.001 0.000 0.255 383 D C 0.701 176.964 176.300 -0.061 0.000 1.122 383 D CA -0.657 53.317 54.000 -0.043 0.000 1.096 383 D CB 1.068 41.852 40.800 -0.027 0.000 1.282 383 D HN 0.317 nan 8.370 nan 0.000 0.619 384 S N -0.946 114.696 115.700 -0.096 0.000 2.370 384 S HA -0.255 4.214 4.470 -0.001 0.000 0.226 384 S C 1.614 176.153 174.600 -0.102 0.000 1.033 384 S CA 1.992 60.080 58.200 -0.187 0.000 1.011 384 S CB -0.432 62.694 63.200 -0.122 0.000 0.852 384 S HN 0.523 nan 8.310 nan 0.000 0.457 385 K N -0.072 120.345 120.400 0.028 0.000 2.026 385 K HA -0.112 4.207 4.320 -0.001 0.000 0.208 385 K C 2.259 178.902 176.600 0.073 0.000 1.048 385 K CA 1.908 58.257 56.287 0.104 0.000 0.929 385 K CB -0.599 31.945 32.500 0.073 0.000 0.713 385 K HN 0.642 nan 8.250 nan 0.000 0.439 386 T N -1.763 112.807 114.554 0.027 0.000 2.951 386 T HA -0.169 4.180 4.350 -0.001 0.000 0.268 386 T C 1.886 176.570 174.700 -0.026 0.000 1.073 386 T CA 0.893 62.996 62.100 0.005 0.000 1.134 386 T CB -0.513 68.354 68.868 -0.001 0.000 0.884 386 T HN 0.383 nan 8.240 nan 0.000 0.479 387 Y N 1.210 121.423 120.300 -0.146 0.000 2.133 387 Y HA 0.022 4.571 4.550 -0.002 0.000 0.287 387 Y C 1.848 177.632 175.900 -0.194 0.000 1.134 387 Y CA 0.961 58.939 58.100 -0.203 0.000 1.133 387 Y CB -0.568 37.709 38.460 -0.304 0.000 0.987 387 Y HN 0.144 nan 8.280 nan 0.000 0.502 388 F N 1.235 121.086 119.950 -0.164 0.000 2.161 388 F HA -0.201 4.325 4.527 -0.002 0.000 0.300 388 F C 2.315 177.865 175.800 -0.416 0.000 1.089 388 F CA 1.852 59.645 58.000 -0.345 0.000 1.282 388 F CB -0.932 37.943 39.000 -0.208 0.000 1.010 388 F HN 0.191 nan 8.300 nan 0.000 0.485 389 E N -0.184 119.973 120.200 -0.071 0.000 2.051 389 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 389 E C 2.426 178.860 176.600 -0.277 0.000 0.991 389 E CA 1.175 57.507 56.400 -0.112 0.000 0.799 389 E CB -0.389 29.308 29.700 -0.006 0.000 0.748 389 E HN 0.347 nan 8.360 nan 0.000 0.449 390 A N 0.996 123.638 122.820 -0.296 0.000 1.972 390 A HA -0.126 4.193 4.320 -0.001 0.000 0.219 390 A C 2.309 179.638 177.584 -0.425 0.000 1.169 390 A CA 1.541 53.386 52.037 -0.321 0.000 0.635 390 A CB -0.413 18.412 19.000 -0.292 0.000 0.810 390 A HN 0.241 nan 8.150 nan 0.000 0.446 391 V N -4.151 115.419 119.914 -0.573 0.000 3.514 391 V HA 0.209 4.328 4.120 -0.001 0.000 0.301 391 V C 0.031 175.817 176.094 -0.512 0.000 1.346 391 V CA 0.124 62.117 62.300 -0.513 0.000 1.156 391 V CB -1.193 30.293 31.823 -0.562 0.000 1.029 391 V HN 0.558 nan 8.190 nan 0.000 0.428 392 N N -0.597 117.626 118.700 -0.795 0.000 2.816 392 N HA -0.126 4.614 4.740 -0.001 0.000 0.247 392 N C -0.253 174.747 175.510 -0.849 0.000 1.100 392 N CA 0.912 53.149 53.050 -1.355 0.000 0.687 392 N CB -1.626 36.456 38.487 -0.675 0.000 1.003 392 N HN 0.530 nan 8.380 nan 0.000 0.554 393 V N 0.557 120.052 119.914 -0.698 0.000 2.483 393 V HA 0.346 4.465 4.120 -0.001 0.000 0.295 393 V C 0.258 176.008 176.094 -0.573 0.000 1.035 393 V CA -0.461 61.503 62.300 -0.560 0.000 0.896 393 V CB 2.272 33.690 31.823 -0.676 0.000 0.986 393 V HN 0.108 nan 8.190 nan 0.000 0.447 394 D N 5.615 125.372 120.400 -1.072 0.000 2.434 394 D HA 0.412 5.051 4.640 -0.001 0.000 0.275 394 D C -1.786 174.120 176.300 -0.656 0.000 1.172 394 D CA -2.011 51.585 54.000 -0.674 0.000 0.916 394 D CB 1.884 42.382 40.800 -0.502 0.000 1.041 394 D HN 0.157 nan 8.370 nan 0.000 0.501 395 P HA -0.110 nan 4.420 nan 0.000 0.217 395 P C -1.495 175.776 177.300 -0.049 0.000 1.151 395 P CA 1.030 63.926 63.100 -0.340 0.000 0.849 395 P CB -0.494 30.947 31.700 -0.432 0.000 0.787 396 P HA -0.020 nan 4.420 nan 0.000 0.228 396 P C 0.746 178.149 177.300 0.172 0.000 1.151 396 P CA 1.445 64.582 63.100 0.062 0.000 0.770 396 P CB -0.345 31.370 31.700 0.025 0.000 0.786 397 S N -2.281 113.543 115.700 0.207 0.000 2.582 397 S HA 0.047 4.517 4.470 -0.001 0.000 0.234 397 S C 0.356 175.259 174.600 0.505 0.000 0.961 397 S CA -0.274 58.165 58.200 0.397 0.000 0.953 397 S CB -0.895 62.523 63.200 0.363 0.000 0.800 397 S HN 0.250 nan 8.310 nan 0.000 0.471 398 H N 2.252 121.553 119.070 0.385 0.000 2.878 398 H HA 0.447 5.002 4.556 -0.001 0.000 0.290 398 H C -0.538 175.066 175.328 0.460 0.000 1.065 398 H CA -0.269 56.014 56.048 0.391 0.000 1.477 398 H CB -0.324 29.646 29.762 0.347 0.000 1.484 398 H HN 0.366 nan 8.280 nan 0.000 0.504 399 Y N 2.550 122.951 120.300 0.168 0.000 2.732 399 Y HA 0.208 4.757 4.550 -0.001 0.000 0.342 399 Y C -1.858 173.961 175.900 -0.135 0.000 1.203 399 Y CA -1.905 56.127 58.100 -0.113 0.000 1.092 399 Y CB -0.017 38.396 38.460 -0.078 0.000 1.345 399 Y HN 0.422 nan 8.280 nan 0.000 0.458 400 F N 4.051 123.790 119.950 -0.351 0.000 2.533 400 F HA 0.325 4.851 4.527 -0.002 0.000 0.378 400 F C 0.374 176.191 175.800 0.027 0.000 1.070 400 F CA -0.387 57.494 58.000 -0.199 0.000 1.172 400 F CB 0.693 39.522 39.000 -0.284 0.000 1.085 400 F HN 0.362 nan 8.300 nan 0.000 0.552 401 K N 6.898 126.888 120.400 -0.684 0.000 2.278 401 K HA 0.025 4.344 4.320 -0.001 0.000 0.237 401 K C 0.895 177.257 176.600 -0.397 0.000 1.229 401 K CA 0.047 56.071 56.287 -0.437 0.000 1.155 401 K CB -0.462 31.759 32.500 -0.465 0.000 1.590 401 K HN 0.709 nan 8.250 nan 0.000 0.290 402 N N 2.042 120.669 118.700 -0.120 0.000 2.104 402 N HA -0.206 4.533 4.740 -0.001 0.000 0.190 402 N C 1.418 176.927 175.510 -0.002 0.000 1.024 402 N CA 1.234 54.300 53.050 0.027 0.000 0.853 402 N CB 0.228 38.806 38.487 0.151 0.000 1.008 402 N HN 0.566 nan 8.380 nan 0.000 0.424 403 E N 1.217 121.415 120.200 -0.004 0.000 2.209 403 E HA -0.168 4.182 4.350 -0.001 0.000 0.196 403 E C 1.819 178.385 176.600 -0.056 0.000 0.993 403 E CA 0.915 57.310 56.400 -0.008 0.000 0.819 403 E CB -0.437 29.271 29.700 0.014 0.000 0.745 403 E HN 0.433 nan 8.360 nan 0.000 0.477 404 L N 0.153 121.290 121.223 -0.143 0.000 2.388 404 L HA 0.053 4.392 4.340 -0.001 0.000 0.209 404 L C 2.545 179.348 176.870 -0.112 0.000 1.061 404 L CA 0.153 54.863 54.840 -0.217 0.000 0.834 404 L CB 0.063 41.843 42.059 -0.465 0.000 1.029 404 L HN -0.077 nan 8.230 nan 0.000 0.473 405 V N 0.126 119.969 119.914 -0.119 0.000 2.407 405 V HA -0.189 3.930 4.120 -0.001 0.000 0.245 405 V C 2.468 178.691 176.094 0.216 0.000 1.041 405 V CA 1.087 63.403 62.300 0.026 0.000 1.040 405 V CB -0.168 31.615 31.823 -0.067 0.000 0.671 405 V HN 0.204 nan 8.190 nan 0.000 0.455 406 I N 0.436 121.107 120.570 0.168 0.000 2.127 406 I HA -0.124 4.045 4.170 -0.001 0.000 0.241 406 I C 0.150 176.374 176.117 0.177 0.000 1.075 406 I CA 1.783 63.198 61.300 0.191 0.000 1.334 406 I CB -2.738 35.343 38.000 0.135 0.000 1.040 406 I HN 0.327 nan 8.210 nan 0.000 0.405 407 P HA -0.188 nan 4.420 nan 0.000 0.217 407 P C 1.728 179.128 177.300 0.167 0.000 1.150 407 P CA 1.278 64.454 63.100 0.126 0.000 0.832 407 P CB -0.191 31.570 31.700 0.102 0.000 0.787 408 W N 0.379 121.689 121.300 0.017 0.000 2.355 408 W HA -0.132 4.528 4.660 -0.000 0.000 0.309 408 W C 1.947 178.484 176.519 0.030 0.000 1.206 408 W CA 1.385 58.738 57.345 0.013 0.000 1.284 408 W CB -0.955 28.496 29.460 -0.014 0.000 1.145 408 W HN -0.227 nan 8.180 nan 0.000 0.502 409 L N 0.370 121.693 121.223 0.167 0.000 2.046 409 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 409 L C 2.688 179.546 176.870 -0.021 0.000 1.077 409 L CA 1.654 56.482 54.840 -0.019 0.000 0.747 409 L CB -0.871 41.296 42.059 0.180 0.000 0.896 409 L HN -0.041 nan 8.230 nan 0.000 0.432 410 R N -0.059 120.493 120.500 0.087 0.000 2.117 410 R HA -0.235 4.104 4.340 -0.001 0.000 0.243 410 R C 2.337 178.627 176.300 -0.016 0.000 1.143 410 R CA 1.717 57.864 56.100 0.077 0.000 0.968 410 R CB -0.220 30.122 30.300 0.071 0.000 0.863 410 R HN 0.303 nan 8.270 nan 0.000 0.444 411 K N 0.335 120.684 120.400 -0.085 0.000 2.044 411 K HA -0.044 4.276 4.320 -0.001 0.000 0.204 411 K C 1.925 178.406 176.600 -0.198 0.000 1.049 411 K CA 0.874 57.087 56.287 -0.123 0.000 0.945 411 K CB 0.208 32.638 32.500 -0.117 0.000 0.724 411 K HN -0.034 nan 8.250 nan 0.000 0.440 412 V N 1.832 121.514 119.914 -0.386 0.000 2.407 412 V HA -0.207 3.912 4.120 -0.001 0.000 0.248 412 V C 2.093 178.108 176.094 -0.133 0.000 1.055 412 V CA 1.436 63.496 62.300 -0.401 0.000 1.049 412 V CB -0.281 31.003 31.823 -0.898 0.000 0.662 412 V HN 0.327 nan 8.190 nan 0.000 0.455 413 L N -0.629 120.498 121.223 -0.159 0.000 2.554 413 L HA -0.005 4.334 4.340 -0.001 0.000 0.226 413 L C 1.500 178.293 176.870 -0.128 0.000 1.137 413 L CA 0.063 54.807 54.840 -0.161 0.000 0.863 413 L CB -0.433 41.492 42.059 -0.222 0.000 0.985 413 L HN 0.156 nan 8.230 nan 0.000 0.451 414 K N 0.000 120.353 120.400 -0.078 0.000 2.780 414 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 414 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 414 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 414 K HN 0.000 nan 8.250 nan 0.000 0.543