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 2hg3_1_H DATA FIRST_RESID 11 DATA SEQUENCE DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA ANQGPFPLPK DATA SEQUENCE PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP TGDPMKDGVG DATA SEQUENCE PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG LPVRGCDLEI DATA SEQUENCE AGKVVDIWVD IPEQMARFLE VELKDGSTRL LPMQMVKVQS NRVHVNALSS DATA SEQUENCE DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAPKRKS 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.309 176.300 0.016 0.000 2.045 11 D CA 0.000 54.005 54.000 0.008 0.000 0.868 11 D CB 0.000 40.806 40.800 0.011 0.000 0.688 12 L N 4.014 125.246 121.223 0.015 0.000 2.127 12 L HA 0.080 4.420 4.340 0.000 0.000 0.211 12 L C 2.109 178.998 176.870 0.032 0.000 1.089 12 L CA 2.699 57.552 54.840 0.021 0.000 0.757 12 L CB -0.461 41.606 42.059 0.013 0.000 0.899 12 L HN 0.669 nan 8.230 nan 0.000 0.434 13 A N -2.005 120.832 122.820 0.030 0.000 1.929 13 A HA -0.117 4.203 4.320 0.000 0.000 0.216 13 A C 2.347 179.971 177.584 0.066 0.000 1.176 13 A CA 1.566 53.625 52.037 0.037 0.000 0.628 13 A CB -0.676 18.340 19.000 0.027 0.000 0.816 13 A HN 0.487 nan 8.150 nan 0.000 0.444 14 S N -0.193 115.547 115.700 0.067 0.000 2.382 14 S HA -0.134 4.336 4.470 0.000 0.000 0.228 14 S C 1.824 176.503 174.600 0.132 0.000 1.027 14 S CA 1.374 59.631 58.200 0.095 0.000 0.991 14 S CB -0.401 62.831 63.200 0.052 0.000 0.823 14 S HN 0.481 nan 8.310 nan 0.000 0.469 15 L N 2.131 123.412 121.223 0.097 0.000 2.017 15 L HA 0.050 4.390 4.340 0.000 0.000 0.208 15 L C 2.376 179.356 176.870 0.183 0.000 1.073 15 L CA 1.860 56.779 54.840 0.132 0.000 0.745 15 L CB -1.189 40.917 42.059 0.078 0.000 0.894 15 L HN 0.236 nan 8.230 nan 0.000 0.432 16 A N -0.624 122.269 122.820 0.122 0.000 1.902 16 A HA -0.209 4.111 4.320 0.000 0.000 0.217 16 A C 2.284 179.954 177.584 0.143 0.000 1.181 16 A CA 2.082 54.179 52.037 0.100 0.000 0.623 16 A CB -0.893 18.133 19.000 0.044 0.000 0.818 16 A HN 0.481 nan 8.150 nan 0.000 0.443 17 I N -2.026 118.643 120.570 0.165 0.000 2.406 17 I HA -0.102 4.068 4.170 0.000 0.000 0.249 17 I C 2.163 178.484 176.117 0.341 0.000 1.122 17 I CA 1.121 62.535 61.300 0.190 0.000 1.431 17 I CB -0.434 37.678 38.000 0.186 0.000 1.087 17 I HN 0.487 nan 8.210 nan 0.000 0.424 18 Y N 0.746 121.193 120.300 0.245 0.000 2.145 18 Y HA -0.262 4.288 4.550 0.000 0.000 0.286 18 Y C 2.565 178.611 175.900 0.243 0.000 1.145 18 Y CA 2.090 60.356 58.100 0.277 0.000 1.148 18 Y CB -0.646 37.913 38.460 0.165 0.000 0.981 18 Y HN 0.152 nan 8.280 nan 0.000 0.507 19 S N 0.290 116.099 115.700 0.181 0.000 2.383 19 S HA -0.204 4.266 4.470 0.000 0.000 0.229 19 S C 1.737 176.365 174.600 0.046 0.000 1.030 19 S CA 1.406 59.643 58.200 0.061 0.000 1.002 19 S CB -0.840 62.435 63.200 0.125 0.000 0.829 19 S HN 0.606 nan 8.310 nan 0.000 0.467 20 F N 0.762 120.692 119.950 -0.033 0.000 2.146 20 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 20 F C 1.712 177.462 175.800 -0.083 0.000 1.096 20 F CA 0.999 58.942 58.000 -0.095 0.000 1.275 20 F CB -0.418 38.422 39.000 -0.268 0.000 1.008 20 F HN 0.210 nan 8.300 nan 0.000 0.480 21 W N 0.408 121.716 121.300 0.013 0.000 2.388 21 W HA -0.121 4.539 4.660 -0.000 0.000 0.294 21 W C 2.346 178.741 176.519 -0.206 0.000 1.212 21 W CA 1.118 58.410 57.345 -0.089 0.000 1.271 21 W CB -0.456 28.993 29.460 -0.020 0.000 1.126 21 W HN -0.011 nan 8.180 nan 0.000 0.535 22 I N -0.838 119.714 120.570 -0.030 0.000 2.202 22 I HA -0.321 3.849 4.170 0.000 0.000 0.242 22 I C 2.328 178.383 176.117 -0.105 0.000 1.091 22 I CA 1.337 62.574 61.300 -0.104 0.000 1.368 22 I CB -0.714 37.173 38.000 -0.188 0.000 1.058 22 I HN -0.056 nan 8.210 nan 0.000 0.410 23 F N 1.350 121.142 119.950 -0.264 0.000 2.091 23 F HA -0.291 4.236 4.527 -0.000 0.000 0.299 23 F C 2.167 177.770 175.800 -0.328 0.000 1.103 23 F CA 1.755 59.577 58.000 -0.297 0.000 1.228 23 F CB -0.399 38.383 39.000 -0.363 0.000 0.984 23 F HN -0.035 nan 8.300 nan 0.000 0.477 24 L N 0.878 121.702 121.223 -0.664 0.000 2.093 24 L HA 0.012 4.352 4.340 0.000 0.000 0.208 24 L C 2.510 179.205 176.870 -0.292 0.000 1.085 24 L CA 1.927 56.401 54.840 -0.611 0.000 0.755 24 L CB -1.454 40.322 42.059 -0.471 0.000 0.904 24 L HN 0.217 nan 8.230 nan 0.000 0.435 25 A N -0.424 122.312 122.820 -0.139 0.000 1.892 25 A HA -0.170 4.150 4.320 0.000 0.000 0.218 25 A C 2.345 179.886 177.584 -0.072 0.000 1.188 25 A CA 1.853 53.860 52.037 -0.049 0.000 0.631 25 A CB -1.647 17.338 19.000 -0.024 0.000 0.822 25 A HN 0.525 nan 8.150 nan 0.000 0.447 26 G N -0.720 107.978 108.800 -0.170 0.000 2.422 26 G HA2 -0.069 3.891 3.960 0.000 0.000 0.218 26 G HA3 -0.069 3.891 3.960 0.000 0.000 0.218 26 G C 1.460 176.305 174.900 -0.092 0.000 1.140 26 G CA 1.114 46.144 45.100 -0.117 0.000 0.775 26 G HN 0.458 nan 8.290 nan 0.000 0.545 27 L N 0.816 121.828 121.223 -0.351 0.000 2.017 27 L HA 0.097 4.437 4.340 0.000 0.000 0.208 27 L C 2.681 179.544 176.870 -0.012 0.000 1.073 27 L CA 1.360 56.030 54.840 -0.283 0.000 0.745 27 L CB -0.409 41.277 42.059 -0.622 0.000 0.894 27 L HN 0.244 nan 8.230 nan 0.000 0.432 28 I N -1.766 118.789 120.570 -0.025 0.000 2.226 28 I HA -0.336 3.834 4.170 0.000 0.000 0.245 28 I C 2.387 178.556 176.117 0.087 0.000 1.100 28 I CA 1.524 62.841 61.300 0.030 0.000 1.374 28 I CB -0.488 37.546 38.000 0.056 0.000 1.057 28 I HN 0.340 nan 8.210 nan 0.000 0.413 29 Y N 1.136 121.478 120.300 0.070 0.000 2.097 29 Y HA -0.407 4.143 4.550 0.000 0.000 0.282 29 Y C 2.697 178.634 175.900 0.061 0.000 1.152 29 Y CA 2.124 60.330 58.100 0.177 0.000 1.136 29 Y CB -0.830 37.739 38.460 0.181 0.000 0.975 29 Y HN 0.227 nan 8.280 nan 0.000 0.498 30 Y N 0.250 120.593 120.300 0.071 0.000 2.081 30 Y HA -0.323 4.227 4.550 0.000 0.000 0.280 30 Y C 2.137 177.946 175.900 -0.152 0.000 1.163 30 Y CA 2.210 60.279 58.100 -0.051 0.000 1.135 30 Y CB -0.827 37.627 38.460 -0.009 0.000 0.970 30 Y HN 0.205 nan 8.280 nan 0.000 0.498 31 L N -0.070 121.018 121.223 -0.224 0.000 2.042 31 L HA -0.246 4.094 4.340 0.000 0.000 0.210 31 L C 2.644 179.268 176.870 -0.410 0.000 1.076 31 L CA 1.832 56.466 54.840 -0.343 0.000 0.749 31 L CB -0.648 41.341 42.059 -0.117 0.000 0.893 31 L HN 0.290 nan 8.230 nan 0.000 0.432 32 Q N 0.090 119.622 119.800 -0.447 0.000 2.079 32 Q HA -0.176 4.164 4.340 0.000 0.000 0.200 32 Q C 2.198 177.814 176.000 -0.639 0.000 0.974 32 Q CA 2.581 58.011 55.803 -0.622 0.000 0.840 32 Q CB -0.480 27.613 28.738 -1.074 0.000 0.898 32 Q HN 0.584 nan 8.270 nan 0.000 0.430 33 T N -1.763 112.412 114.554 -0.631 0.000 2.833 33 T HA -0.092 4.258 4.350 0.000 0.000 0.269 33 T C 1.515 175.958 174.700 -0.427 0.000 1.054 33 T CA 1.175 62.965 62.100 -0.516 0.000 1.135 33 T CB -0.254 68.331 68.868 -0.472 0.000 0.869 33 T HN 0.172 nan 8.240 nan 0.000 0.466 34 E N 1.793 121.706 120.200 -0.478 0.000 2.153 34 E HA -0.031 4.319 4.350 0.000 0.000 0.194 34 E C 1.896 178.326 176.600 -0.282 0.000 0.988 34 E CA 0.661 56.822 56.400 -0.399 0.000 0.811 34 E CB -0.402 28.974 29.700 -0.540 0.000 0.746 34 E HN 0.637 nan 8.360 nan 0.000 0.466 35 N N 0.090 118.607 118.700 -0.305 0.000 2.461 35 N HA 0.016 4.756 4.740 0.000 0.000 0.188 35 N C 0.824 176.194 175.510 -0.233 0.000 1.134 35 N CA 0.231 53.148 53.050 -0.221 0.000 0.878 35 N CB 0.121 38.487 38.487 -0.201 0.000 0.972 35 N HN 0.212 nan 8.380 nan 0.000 0.456 36 M N -0.291 119.096 119.600 -0.355 0.000 2.475 36 M HA 0.180 4.660 4.480 0.000 0.000 0.261 36 M C 1.217 177.410 176.300 -0.178 0.000 1.177 36 M CA 0.021 55.032 55.300 -0.481 0.000 0.979 36 M CB 0.359 32.406 32.600 -0.920 0.000 1.482 36 M HN -0.098 nan 8.290 nan 0.000 0.484 37 R N 0.670 121.114 120.500 -0.093 0.000 2.276 37 R HA 0.076 4.416 4.340 0.000 0.000 0.203 37 R C 0.026 176.352 176.300 0.044 0.000 1.017 37 R CA 0.714 56.804 56.100 -0.017 0.000 1.010 37 R CB 0.256 30.556 30.300 -0.000 0.000 0.900 37 R HN 0.377 nan 8.270 nan 0.000 0.469 38 E N -0.757 119.485 120.200 0.071 0.000 2.266 38 E HA 0.291 4.641 4.350 0.000 0.000 0.268 38 E C 0.139 176.835 176.600 0.161 0.000 0.879 38 E CA -0.218 56.234 56.400 0.087 0.000 0.762 38 E CB 2.020 31.748 29.700 0.047 0.000 1.199 38 E HN 0.167 nan 8.360 nan 0.000 0.422 39 G N 1.604 110.461 108.800 0.095 0.000 2.199 39 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 39 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 39 G C -0.405 174.448 174.900 -0.079 0.000 0.982 39 G CA 0.189 45.294 45.100 0.007 0.000 0.632 39 G HN 0.405 nan 8.290 nan 0.000 0.529 40 Y N 0.994 121.279 120.300 -0.025 0.000 2.487 40 Y HA 0.608 5.158 4.550 0.000 0.000 0.337 40 Y C -1.878 174.013 175.900 -0.015 0.000 1.076 40 Y CA -2.369 55.719 58.100 -0.020 0.000 1.115 40 Y CB 1.460 39.906 38.460 -0.024 0.000 1.235 40 Y HN -0.037 nan 8.280 nan 0.000 0.468 41 P HA 0.142 nan 4.420 nan 0.000 0.272 41 P C -0.594 176.686 177.300 -0.034 0.000 1.223 41 P CA -0.304 62.867 63.100 0.117 0.000 0.784 41 P CB 0.605 32.349 31.700 0.073 0.000 0.923 42 L N 1.331 122.495 121.223 -0.098 0.000 2.483 42 L HA 0.122 4.462 4.340 0.000 0.000 0.275 42 L C 1.049 177.863 176.870 -0.093 0.000 1.220 42 L CA 0.484 55.213 54.840 -0.184 0.000 0.833 42 L CB -0.184 41.774 42.059 -0.168 0.000 1.102 42 L HN 0.395 nan 8.230 nan 0.000 0.490 43 E N 1.100 121.239 120.200 -0.102 0.000 2.277 43 E HA 0.331 4.681 4.350 0.000 0.000 0.266 43 E C -1.036 175.530 176.600 -0.057 0.000 0.901 43 E CA -1.038 55.321 56.400 -0.068 0.000 0.782 43 E CB 1.482 31.138 29.700 -0.073 0.000 1.228 43 E HN 0.470 nan 8.360 nan 0.000 0.424 44 N N 1.288 119.966 118.700 -0.038 0.000 2.371 44 N HA -0.029 4.711 4.740 0.000 0.000 0.243 44 N C 0.641 176.127 175.510 -0.040 0.000 1.287 44 N CA 0.225 53.259 53.050 -0.026 0.000 0.911 44 N CB 0.505 38.985 38.487 -0.012 0.000 1.142 44 N HN 0.545 nan 8.380 nan 0.000 0.451 45 E N -0.113 120.073 120.200 -0.024 0.000 2.333 45 E HA -0.174 4.176 4.350 0.000 0.000 0.198 45 E C 0.193 176.749 176.600 -0.074 0.000 1.007 45 E CA 0.890 57.257 56.400 -0.056 0.000 0.845 45 E CB -0.013 29.708 29.700 0.035 0.000 0.766 45 E HN 0.553 nan 8.360 nan 0.000 0.507 46 D N -0.897 119.481 120.400 -0.036 0.000 2.340 46 D HA 0.034 4.674 4.640 0.000 0.000 0.220 46 D C 1.267 177.540 176.300 -0.044 0.000 1.039 46 D CA 0.657 54.635 54.000 -0.036 0.000 0.866 46 D CB 0.256 41.047 40.800 -0.014 0.000 0.913 46 D HN 0.167 nan 8.370 nan 0.000 0.523 47 G N 0.121 108.889 108.800 -0.053 0.000 2.175 47 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 47 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 47 G C 0.510 175.387 174.900 -0.038 0.000 0.982 47 G CA 0.479 45.547 45.100 -0.054 0.000 0.641 47 G HN 0.808 nan 8.290 nan 0.000 0.527 48 T N -0.181 114.356 114.554 -0.029 0.000 2.882 48 T HA 0.620 4.970 4.350 0.000 0.000 0.287 48 T C -2.221 172.467 174.700 -0.020 0.000 1.014 48 T CA -1.270 60.818 62.100 -0.020 0.000 1.049 48 T CB 2.060 70.921 68.868 -0.012 0.000 1.001 48 T HN 0.129 nan 8.240 nan 0.000 0.525 49 P HA 0.266 nan 4.420 nan 0.000 0.267 49 P C -0.156 177.140 177.300 -0.007 0.000 1.209 49 P CA -0.226 62.868 63.100 -0.010 0.000 0.763 49 P CB 0.039 31.740 31.700 0.001 0.000 0.816 50 A N 3.859 126.672 122.820 -0.011 0.000 2.406 50 A HA 0.395 4.715 4.320 0.000 0.000 0.243 50 A C 1.642 179.229 177.584 0.006 0.000 1.082 50 A CA 0.338 52.371 52.037 -0.006 0.000 0.786 50 A CB -0.098 18.894 19.000 -0.013 0.000 1.029 50 A HN 0.559 nan 8.150 nan 0.000 0.495 51 A N 0.929 123.754 122.820 0.007 0.000 1.930 51 A HA 0.047 4.367 4.320 0.000 0.000 0.215 51 A C 1.073 178.667 177.584 0.017 0.000 1.176 51 A CA 1.454 53.498 52.037 0.011 0.000 0.632 51 A CB -0.399 18.607 19.000 0.009 0.000 0.819 51 A HN 0.877 nan 8.150 nan 0.000 0.445 52 N N 0.192 118.903 118.700 0.018 0.000 2.546 52 N HA 0.218 4.958 4.740 0.000 0.000 0.238 52 N C 0.279 175.814 175.510 0.041 0.000 0.984 52 N CA -0.313 52.753 53.050 0.026 0.000 0.935 52 N CB 0.838 39.338 38.487 0.022 0.000 1.122 52 N HN 0.085 nan 8.380 nan 0.000 0.510 53 Q N 2.264 122.099 119.800 0.058 0.000 2.425 53 Q HA 0.242 4.582 4.340 0.000 0.000 0.204 53 Q C 0.542 176.624 176.000 0.138 0.000 0.933 53 Q CA 0.523 56.386 55.803 0.100 0.000 0.939 53 Q CB 0.121 28.920 28.738 0.103 0.000 1.044 53 Q HN 0.861 nan 8.270 nan 0.000 0.513 54 G N 1.863 110.723 108.800 0.100 0.000 2.661 54 G HA2 -0.154 3.806 3.960 0.000 0.000 0.685 54 G HA3 -0.154 3.806 3.960 0.000 0.000 0.685 54 G C -2.118 172.816 174.900 0.058 0.000 1.298 54 G CA -0.281 44.886 45.100 0.112 0.000 0.855 54 G HN 0.091 nan 8.290 nan 0.000 0.560 55 P HA 0.263 nan 4.420 nan 0.000 0.251 55 P C 0.193 177.361 177.300 -0.220 0.000 1.223 55 P CA 0.416 63.428 63.100 -0.147 0.000 0.796 55 P CB 0.165 31.702 31.700 -0.273 0.000 1.068 56 F N 3.514 123.466 119.950 0.003 0.000 2.411 56 F HA 0.366 4.893 4.527 0.000 0.000 0.350 56 F C -1.524 174.219 175.800 -0.096 0.000 1.114 56 F CA -2.467 55.488 58.000 -0.075 0.000 1.135 56 F CB 0.384 39.264 39.000 -0.199 0.000 1.120 56 F HN -0.101 nan 8.300 nan 0.000 0.495 57 P HA 0.230 nan 4.420 nan 0.000 0.276 57 P C -0.617 176.661 177.300 -0.037 0.000 1.252 57 P CA -0.482 62.638 63.100 0.034 0.000 0.802 57 P CB 1.217 32.952 31.700 0.059 0.000 1.035 58 L N 2.175 123.377 121.223 -0.034 0.000 2.426 58 L HA 0.242 4.582 4.340 0.000 0.000 0.271 58 L C -1.439 175.392 176.870 -0.065 0.000 1.169 58 L CA -1.650 53.145 54.840 -0.075 0.000 0.836 58 L CB 0.042 42.085 42.059 -0.027 0.000 1.112 58 L HN 0.336 nan 8.230 nan 0.000 0.465 59 P HA 0.051 nan 4.420 nan 0.000 0.274 59 P C -0.928 176.351 177.300 -0.035 0.000 1.237 59 P CA -0.647 62.411 63.100 -0.071 0.000 0.793 59 P CB 0.688 32.322 31.700 -0.110 0.000 0.977 60 K N 2.694 123.085 120.400 -0.015 0.000 2.484 60 K HA 0.090 4.410 4.320 0.000 0.000 0.280 60 K C -1.852 174.735 176.600 -0.021 0.000 1.013 60 K CA -1.067 55.215 56.287 -0.008 0.000 1.029 60 K CB -0.291 32.212 32.500 0.005 0.000 0.902 60 K HN 0.331 nan 8.250 nan 0.000 0.481 61 P HA 0.028 nan 4.420 nan 0.000 0.272 61 P C -1.408 175.862 177.300 -0.050 0.000 1.223 61 P CA -0.032 63.053 63.100 -0.025 0.000 0.784 61 P CB 0.697 32.391 31.700 -0.010 0.000 0.923 62 K N -0.067 120.285 120.400 -0.080 0.000 2.328 62 K HA 0.640 4.960 4.320 0.000 0.000 0.246 62 K C -1.134 175.360 176.600 -0.176 0.000 0.955 62 K CA -0.697 55.493 56.287 -0.160 0.000 0.817 62 K CB 1.391 33.738 32.500 -0.256 0.000 1.208 62 K HN 0.227 nan 8.250 nan 0.000 0.432 63 T N 2.477 116.906 114.554 -0.208 0.000 2.792 63 T HA 0.410 4.760 4.350 0.000 0.000 0.280 63 T C -0.976 173.587 174.700 -0.227 0.000 0.990 63 T CA -0.496 61.523 62.100 -0.136 0.000 0.960 63 T CB 0.135 68.976 68.868 -0.045 0.000 0.939 63 T HN 0.356 nan 8.240 nan 0.000 0.439 64 F N 2.684 122.632 119.950 -0.002 0.000 2.411 64 F HA 0.472 4.999 4.527 0.000 0.000 0.350 64 F C 0.712 176.508 175.800 -0.007 0.000 1.114 64 F CA -1.091 56.906 58.000 -0.004 0.000 1.135 64 F CB 0.535 39.533 39.000 -0.003 0.000 1.120 64 F HN 0.355 nan 8.300 nan 0.000 0.495 65 I N 5.168 125.829 120.570 0.152 0.000 2.352 65 I HA 0.200 4.370 4.170 0.000 0.000 0.290 65 I C -0.369 175.792 176.117 0.074 0.000 1.036 65 I CA -0.314 61.035 61.300 0.081 0.000 1.336 65 I CB 0.504 38.522 38.000 0.031 0.000 1.407 65 I HN 0.374 nan 8.210 nan 0.000 0.497 66 L N 8.009 129.262 121.223 0.050 0.000 2.334 66 L HA 0.469 4.809 4.340 0.000 0.000 0.277 66 L C -2.063 174.786 176.870 -0.035 0.000 1.075 66 L CA -1.870 52.981 54.840 0.018 0.000 0.804 66 L CB 0.422 42.498 42.059 0.028 0.000 1.174 66 L HN 0.325 nan 8.230 nan 0.000 0.438 67 P HA 0.094 nan 4.420 nan 0.000 0.273 67 P C -0.474 176.698 177.300 -0.213 0.000 1.250 67 P CA -0.126 62.785 63.100 -0.314 0.000 0.793 67 P CB 0.228 31.564 31.700 -0.607 0.000 1.011 68 H N -0.683 118.383 119.070 -0.006 0.000 2.861 68 H HA -0.181 4.375 4.556 0.000 0.000 0.289 68 H C 1.150 176.475 175.328 -0.005 0.000 1.176 68 H CA 1.282 57.324 56.048 -0.011 0.000 1.146 68 H CB -2.134 27.619 29.762 -0.014 0.000 1.330 68 H HN 0.907 nan 8.280 nan 0.000 0.379 69 G N -0.051 108.781 108.800 0.054 0.000 2.148 69 G HA2 -0.389 3.571 3.960 0.000 0.000 0.254 69 G HA3 -0.389 3.571 3.960 0.000 0.000 0.254 69 G C 1.198 176.123 174.900 0.042 0.000 0.981 69 G CA 0.448 45.572 45.100 0.040 0.000 0.670 69 G HN 0.496 nan 8.290 nan 0.000 0.528 70 R N 0.427 120.957 120.500 0.049 0.000 2.313 70 R HA 0.340 4.680 4.340 0.000 0.000 0.199 70 R C 1.754 178.075 176.300 0.035 0.000 0.958 70 R CA 1.221 57.349 56.100 0.047 0.000 1.047 70 R CB -0.203 30.134 30.300 0.060 0.000 0.955 70 R HN 1.548 nan 8.270 nan 0.000 0.481 71 G N 0.585 109.403 108.800 0.030 0.000 2.466 71 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 71 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 71 G C -0.280 174.644 174.900 0.040 0.000 1.237 71 G CA -0.211 44.908 45.100 0.031 0.000 0.954 71 G HN 0.312 nan 8.290 nan 0.000 0.580 72 T N -2.374 112.209 114.554 0.049 0.000 2.901 72 T HA 0.744 5.094 4.350 0.000 0.000 0.293 72 T C -1.001 173.752 174.700 0.089 0.000 1.084 72 T CA -0.079 62.066 62.100 0.074 0.000 1.008 72 T CB 2.191 71.095 68.868 0.060 0.000 1.170 72 T HN 1.959 nan 8.240 nan 0.000 0.509 73 L N 1.046 122.358 121.223 0.148 0.000 2.381 73 L HA 0.715 5.055 4.340 0.000 0.000 0.274 73 L C -0.811 176.182 176.870 0.204 0.000 0.988 73 L CA -0.087 54.847 54.840 0.157 0.000 0.824 73 L CB 2.109 44.258 42.059 0.150 0.000 1.263 73 L HN 0.942 nan 8.230 nan 0.000 0.410 74 T N 5.160 119.787 114.554 0.123 0.000 2.770 74 T HA 0.704 5.054 4.350 0.000 0.000 0.283 74 T C -0.738 174.015 174.700 0.089 0.000 0.988 74 T CA -0.398 61.756 62.100 0.089 0.000 0.957 74 T CB 1.131 70.026 68.868 0.044 0.000 0.930 74 T HN 0.590 nan 8.240 nan 0.000 0.443 75 V N 1.856 121.827 119.914 0.095 0.000 2.841 75 V HA 0.787 4.907 4.120 0.000 0.000 0.310 75 V C -2.974 173.144 176.094 0.039 0.000 1.090 75 V CA -3.153 59.196 62.300 0.082 0.000 0.930 75 V CB 1.946 33.847 31.823 0.130 0.000 1.014 75 V HN 0.487 nan 8.190 nan 0.000 0.425 76 P HA 0.601 nan 4.420 nan 0.000 0.274 76 P C 0.045 177.365 177.300 0.034 0.000 1.231 76 P CA 0.434 63.553 63.100 0.033 0.000 0.790 76 P CB 1.496 33.209 31.700 0.022 0.000 0.951 77 G N 0.823 109.646 108.800 0.039 0.000 2.788 77 G HA2 0.567 4.527 3.960 0.000 0.000 0.293 77 G HA3 0.567 4.527 3.960 0.000 0.000 0.293 77 G C -3.073 171.845 174.900 0.030 0.000 1.392 77 G CA -1.402 43.717 45.100 0.032 0.000 0.810 77 G HN 0.219 nan 8.290 nan 0.000 0.508 78 P HA 0.174 nan 4.420 nan 0.000 0.258 78 P C -0.422 176.887 177.300 0.015 0.000 1.187 78 P CA 0.378 63.488 63.100 0.018 0.000 0.767 78 P CB 0.553 32.262 31.700 0.015 0.000 0.770 79 E N 1.544 121.751 120.200 0.011 0.000 2.283 79 E HA 0.515 4.865 4.350 0.000 0.000 0.271 79 E C -0.189 176.406 176.600 -0.009 0.000 1.031 79 E CA -0.228 56.174 56.400 0.002 0.000 0.868 79 E CB 1.701 31.399 29.700 -0.002 0.000 1.094 79 E HN 0.328 nan 8.360 nan 0.000 0.401 80 S N 1.661 117.352 115.700 -0.015 0.000 2.639 80 S HA 0.045 4.515 4.470 0.000 0.000 0.319 80 S C 0.272 174.855 174.600 -0.029 0.000 0.991 80 S CA -0.561 57.626 58.200 -0.022 0.000 0.858 80 S CB 0.633 63.826 63.200 -0.011 0.000 1.068 80 S HN 0.346 nan 8.310 nan 0.000 0.458 81 E N 2.079 122.249 120.200 -0.050 0.000 2.160 81 E HA -0.096 4.254 4.350 0.000 0.000 0.195 81 E C 0.023 176.588 176.600 -0.058 0.000 0.991 81 E CA 1.344 57.699 56.400 -0.076 0.000 0.810 81 E CB -0.344 29.289 29.700 -0.112 0.000 0.742 81 E HN 0.838 nan 8.360 nan 0.000 0.466 82 D N 0.309 120.691 120.400 -0.031 0.000 2.792 82 D HA -0.226 4.414 4.640 0.000 0.000 0.231 82 D C 0.031 176.334 176.300 0.005 0.000 1.160 82 D CA 1.349 55.349 54.000 -0.000 0.000 0.697 82 D CB -1.319 39.497 40.800 0.027 0.000 1.070 82 D HN 0.460 nan 8.370 nan 0.000 0.426 83 R N -2.499 117.972 120.500 -0.049 0.000 2.690 83 R HA 0.665 5.005 4.340 0.000 0.000 0.269 83 R C -3.243 173.002 176.300 -0.091 0.000 1.037 83 R CA -1.510 54.554 56.100 -0.060 0.000 0.877 83 R CB 0.596 30.774 30.300 -0.203 0.000 1.255 83 R HN -0.259 nan 8.270 nan 0.000 0.467 84 P HA 0.296 nan 4.420 nan 0.000 0.275 84 P C -0.681 176.557 177.300 -0.104 0.000 1.228 84 P CA -0.567 62.499 63.100 -0.056 0.000 0.786 84 P CB 0.516 32.209 31.700 -0.011 0.000 0.927 85 I N 1.366 121.879 120.570 -0.095 0.000 2.464 85 I HA 0.224 4.394 4.170 0.000 0.000 0.277 85 I C 0.492 176.568 176.117 -0.069 0.000 1.040 85 I CA -1.490 59.744 61.300 -0.111 0.000 1.153 85 I CB 0.397 38.318 38.000 -0.132 0.000 1.274 85 I HN 0.373 nan 8.210 nan 0.000 0.469 86 A N 8.281 131.070 122.820 -0.052 0.000 3.076 86 A HA 0.419 4.739 4.320 0.000 0.000 0.269 86 A C 0.145 177.716 177.584 -0.021 0.000 1.916 86 A CA 0.421 52.441 52.037 -0.029 0.000 1.492 86 A CB -0.641 18.347 19.000 -0.019 0.000 1.000 86 A HN 0.651 nan 8.150 nan 0.000 0.615 87 L N -0.010 121.204 121.223 -0.015 0.000 2.393 87 L HA 0.820 5.160 4.340 0.000 0.000 0.260 87 L C -0.006 176.887 176.870 0.039 0.000 1.002 87 L CA -0.732 54.120 54.840 0.021 0.000 0.818 87 L CB 2.328 44.408 42.059 0.035 0.000 1.369 87 L HN 0.383 nan 8.230 nan 0.000 0.412 88 A N 1.374 124.240 122.820 0.077 0.000 2.435 88 A HA 0.698 5.018 4.320 0.000 0.000 0.304 88 A C -0.734 176.935 177.584 0.142 0.000 1.064 88 A CA -0.691 51.397 52.037 0.085 0.000 0.727 88 A CB 1.638 20.663 19.000 0.041 0.000 1.284 88 A HN 0.742 nan 8.150 nan 0.000 0.415 89 R N 0.222 120.822 120.500 0.167 0.000 2.756 89 R HA 0.201 4.541 4.340 0.000 0.000 0.264 89 R C 0.805 177.098 176.300 -0.012 0.000 1.026 89 R CA 1.122 57.284 56.100 0.103 0.000 1.121 89 R CB 0.301 30.656 30.300 0.092 0.000 0.999 89 R HN 0.857 nan 8.270 nan 0.000 0.449 90 T N -2.134 112.366 114.554 -0.089 0.000 3.084 90 T HA 0.465 4.815 4.350 0.000 0.000 0.270 90 T C 0.029 174.629 174.700 -0.166 0.000 1.008 90 T CA -0.151 61.888 62.100 -0.101 0.000 0.900 90 T CB 0.698 69.510 68.868 -0.092 0.000 1.084 90 T HN 0.582 nan 8.240 nan 0.000 0.538 91 A N 0.775 123.494 122.820 -0.168 0.000 2.593 91 A HA 0.697 5.017 4.320 0.000 0.000 0.290 91 A C 0.541 178.057 177.584 -0.114 0.000 1.126 91 A CA -0.271 51.609 52.037 -0.261 0.000 0.695 91 A CB 1.043 19.714 19.000 -0.549 0.000 1.290 91 A HN 0.677 nan 8.150 nan 0.000 0.414 92 V N -1.039 118.811 119.914 -0.108 0.000 3.649 92 V HA 0.391 4.511 4.120 0.000 0.000 0.275 92 V C 0.468 176.571 176.094 0.015 0.000 1.281 92 V CA 1.074 63.353 62.300 -0.036 0.000 1.143 92 V CB -1.276 30.523 31.823 -0.041 0.000 0.892 92 V HN 1.346 nan 8.190 nan 0.000 0.441 93 S N -1.372 114.364 115.700 0.059 0.000 2.661 93 S HA 0.556 5.026 4.470 0.000 0.000 0.285 93 S C -0.558 174.168 174.600 0.209 0.000 1.138 93 S CA -0.782 57.495 58.200 0.128 0.000 0.855 93 S CB 1.793 65.079 63.200 0.144 0.000 1.136 93 S HN 0.279 nan 8.310 nan 0.000 0.484 94 E N -0.001 120.286 120.200 0.145 0.000 2.437 94 E HA 0.360 4.710 4.350 0.000 0.000 0.263 94 E C 1.145 177.784 176.600 0.065 0.000 1.030 94 E CA 1.533 57.999 56.400 0.109 0.000 0.934 94 E CB 0.613 30.344 29.700 0.052 0.000 0.943 94 E HN 1.302 nan 8.360 nan 0.000 0.444 95 G N 2.249 111.050 108.800 0.003 0.000 2.179 95 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 95 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 95 G C -0.094 174.554 174.900 -0.420 0.000 0.990 95 G CA -0.345 44.633 45.100 -0.205 0.000 0.646 95 G HN 0.355 nan 8.290 nan 0.000 0.517 96 F N 1.433 121.330 119.950 -0.088 0.000 2.408 96 F HA 0.647 5.174 4.527 -0.000 0.000 0.325 96 F C -1.387 174.231 175.800 -0.304 0.000 1.082 96 F CA -2.255 55.653 58.000 -0.154 0.000 1.032 96 F CB 0.831 39.743 39.000 -0.147 0.000 1.259 96 F HN -0.149 nan 8.300 nan 0.000 0.503 97 P HA 0.128 nan 4.420 nan 0.000 0.273 97 P C -1.249 175.829 177.300 -0.371 0.000 1.250 97 P CA -0.144 62.884 63.100 -0.120 0.000 0.793 97 P CB 0.438 32.140 31.700 0.004 0.000 1.011 98 H N -0.488 118.613 119.070 0.051 0.000 2.646 98 H HA 0.503 5.059 4.556 -0.000 0.000 0.328 98 H C -0.330 175.015 175.328 0.028 0.000 0.998 98 H CA -0.728 55.340 56.048 0.033 0.000 1.225 98 H CB 1.483 31.255 29.762 0.016 0.000 1.457 98 H HN 0.446 nan 8.280 nan 0.000 0.505 99 A N 5.512 128.377 122.820 0.076 0.000 2.363 99 A HA 0.367 4.687 4.320 0.000 0.000 0.270 99 A C -2.301 175.311 177.584 0.046 0.000 1.121 99 A CA -1.465 50.603 52.037 0.052 0.000 0.800 99 A CB 0.018 19.032 19.000 0.022 0.000 1.052 99 A HN 0.372 nan 8.150 nan 0.000 0.493 100 P HA 0.059 nan 4.420 nan 0.000 0.265 100 P C 0.981 178.271 177.300 -0.015 0.000 1.193 100 P CA 0.444 63.538 63.100 -0.010 0.000 0.765 100 P CB 0.631 32.291 31.700 -0.066 0.000 0.823 101 T N -0.425 114.119 114.554 -0.016 0.000 3.057 101 T HA 0.273 4.623 4.350 0.000 0.000 0.254 101 T C 0.981 175.669 174.700 -0.021 0.000 1.094 101 T CA 0.646 62.738 62.100 -0.012 0.000 1.088 101 T CB -0.128 68.737 68.868 -0.006 0.000 0.934 101 T HN 0.437 nan 8.240 nan 0.000 0.497 102 G N 0.541 109.321 108.800 -0.033 0.000 3.291 102 G HA2 0.449 4.409 3.960 0.000 0.000 0.173 102 G HA3 0.449 4.409 3.960 0.000 0.000 0.173 102 G C -1.592 173.265 174.900 -0.070 0.000 1.099 102 G CA -0.415 44.662 45.100 -0.038 0.000 0.794 102 G HN 0.204 nan 8.290 nan 0.000 0.651 103 D N 1.090 121.447 120.400 -0.072 0.000 2.316 103 D HA 0.320 4.960 4.640 0.000 0.000 0.245 103 D C -1.170 175.026 176.300 -0.174 0.000 1.171 103 D CA -2.108 51.819 54.000 -0.120 0.000 0.856 103 D CB 1.899 42.659 40.800 -0.067 0.000 1.090 103 D HN -0.072 nan 8.370 nan 0.000 0.476 104 P HA -0.122 nan 4.420 nan 0.000 0.219 104 P C 1.775 178.915 177.300 -0.266 0.000 1.150 104 P CA 0.953 63.819 63.100 -0.390 0.000 0.814 104 P CB 0.245 31.457 31.700 -0.812 0.000 0.787 105 M N -0.239 119.176 119.600 -0.310 0.000 2.067 105 M HA -0.155 4.325 4.480 0.000 0.000 0.260 105 M C 2.191 178.541 176.300 0.083 0.000 1.069 105 M CA 2.091 57.297 55.300 -0.157 0.000 1.117 105 M CB -0.807 31.622 32.600 -0.285 0.000 1.334 105 M HN -0.096 nan 8.290 nan 0.000 0.407 106 K N 0.051 120.505 120.400 0.090 0.000 2.097 106 K HA -0.146 4.174 4.320 0.000 0.000 0.206 106 K C 1.280 177.964 176.600 0.139 0.000 1.049 106 K CA 1.131 57.502 56.287 0.140 0.000 0.933 106 K CB -0.087 32.460 32.500 0.078 0.000 0.717 106 K HN 0.244 nan 8.250 nan 0.000 0.442 107 D N -0.548 119.902 120.400 0.083 0.000 2.347 107 D HA 0.024 4.664 4.640 0.000 0.000 0.213 107 D C 0.593 176.978 176.300 0.142 0.000 0.985 107 D CA 0.670 54.724 54.000 0.090 0.000 0.879 107 D CB 0.322 41.128 40.800 0.010 0.000 0.919 107 D HN 0.331 nan 8.370 nan 0.000 0.526 108 G N 1.072 109.989 108.800 0.194 0.000 2.314 108 G HA2 -0.188 3.772 3.960 0.000 0.000 0.292 108 G HA3 -0.188 3.772 3.960 0.000 0.000 0.292 108 G C 0.400 175.291 174.900 -0.015 0.000 1.059 108 G CA 0.635 45.874 45.100 0.231 0.000 0.982 108 G HN 0.406 nan 8.290 nan 0.000 0.505 109 V N -2.973 116.945 119.914 0.006 0.000 3.103 109 V HA 1.034 5.154 4.120 0.000 0.000 0.318 109 V C 1.384 177.529 176.094 0.085 0.000 1.114 109 V CA 0.165 62.458 62.300 -0.012 0.000 1.020 109 V CB 1.424 33.231 31.823 -0.026 0.000 1.085 109 V HN 2.340 nan 8.190 nan 0.000 0.446 110 G N 1.775 110.623 108.800 0.080 0.000 2.562 110 G HA2 -0.164 3.796 3.960 0.000 0.000 0.250 110 G HA3 -0.164 3.796 3.960 0.000 0.000 0.250 110 G C -1.361 173.592 174.900 0.089 0.000 1.269 110 G CA 0.135 45.315 45.100 0.132 0.000 0.919 110 G HN 0.978 nan 8.290 nan 0.000 0.574 111 P HA 0.194 nan 4.420 nan 0.000 0.239 111 P C 1.009 178.345 177.300 0.059 0.000 1.184 111 P CA 1.701 64.802 63.100 0.003 0.000 0.760 111 P CB -0.136 31.499 31.700 -0.108 0.000 0.884 112 A N -0.713 122.200 122.820 0.155 0.000 2.370 112 A HA 0.239 4.559 4.320 0.000 0.000 0.238 112 A C 0.997 178.680 177.584 0.165 0.000 1.289 112 A CA -0.054 52.070 52.037 0.145 0.000 0.885 112 A CB -0.519 18.566 19.000 0.141 0.000 0.961 112 A HN 0.084 nan 8.150 nan 0.000 0.499 113 S N 1.361 117.121 115.700 0.100 0.000 2.576 113 S HA 0.417 4.887 4.470 0.000 0.000 0.276 113 S C -0.221 174.459 174.600 0.134 0.000 1.339 113 S CA -0.192 58.022 58.200 0.023 0.000 1.039 113 S CB 0.236 63.405 63.200 -0.053 0.000 0.902 113 S HN 0.644 nan 8.310 nan 0.000 0.516 114 W N 0.505 121.820 121.300 0.024 0.000 2.962 114 W HA 0.729 5.389 4.660 0.000 0.000 0.341 114 W C -1.780 174.745 176.519 0.009 0.000 1.155 114 W CA -1.073 56.284 57.345 0.020 0.000 1.165 114 W CB 0.158 29.632 29.460 0.024 0.000 1.435 114 W HN 0.228 nan 8.180 nan 0.000 0.546 115 V N 2.202 122.302 119.914 0.309 0.000 2.612 115 V HA 0.468 4.588 4.120 0.000 0.000 0.301 115 V C 0.706 177.033 176.094 0.389 0.000 1.046 115 V CA -0.731 61.669 62.300 0.166 0.000 0.946 115 V CB 1.343 33.219 31.823 0.089 0.000 1.003 115 V HN 0.717 nan 8.190 nan 0.000 0.459 116 A N 5.113 128.091 122.820 0.263 0.000 3.052 116 A HA 0.238 4.559 4.320 0.000 0.000 0.266 116 A C 0.804 178.492 177.584 0.174 0.000 1.855 116 A CA -0.119 52.113 52.037 0.326 0.000 1.473 116 A CB -0.819 18.321 19.000 0.232 0.000 1.038 116 A HN 0.811 nan 8.150 nan 0.000 0.619 117 R N 0.391 120.986 120.500 0.159 0.000 2.726 117 R HA 0.211 4.551 4.340 0.000 0.000 0.272 117 R C 0.283 176.622 176.300 0.066 0.000 1.097 117 R CA -0.637 55.517 56.100 0.089 0.000 1.198 117 R CB 0.535 30.880 30.300 0.076 0.000 1.114 117 R HN 0.536 nan 8.270 nan 0.000 0.550 118 R N 1.364 121.891 120.500 0.045 0.000 2.523 118 R HA -0.134 4.206 4.340 0.000 0.000 0.281 118 R C -0.074 176.239 176.300 0.021 0.000 0.969 118 R CA 0.453 56.573 56.100 0.032 0.000 1.093 118 R CB 0.160 30.477 30.300 0.028 0.000 0.917 118 R HN 0.506 nan 8.270 nan 0.000 0.408 119 D N 4.569 124.975 120.400 0.011 0.000 3.032 119 D HA 0.142 4.782 4.640 0.000 0.000 0.241 119 D C -0.597 175.701 176.300 -0.003 0.000 1.196 119 D CA 0.216 54.211 54.000 -0.008 0.000 0.927 119 D CB -0.269 40.521 40.800 -0.016 0.000 1.129 119 D HN 0.283 nan 8.370 nan 0.000 0.458 120 L N 0.387 121.615 121.223 0.007 0.000 2.327 120 L HA 0.584 4.924 4.340 0.000 0.000 0.258 120 L C -2.338 174.543 176.870 0.018 0.000 1.024 120 L CA -2.337 52.510 54.840 0.011 0.000 0.825 120 L CB 2.472 44.542 42.059 0.017 0.000 1.386 120 L HN -0.128 nan 8.230 nan 0.000 0.417 121 P HA 0.133 nan 4.420 nan 0.000 0.281 121 P C -1.148 176.176 177.300 0.040 0.000 1.249 121 P CA -0.505 62.617 63.100 0.037 0.000 0.810 121 P CB 0.668 32.394 31.700 0.043 0.000 1.008 122 E N 1.748 121.980 120.200 0.053 0.000 2.376 122 E HA 0.133 4.483 4.350 0.000 0.000 0.266 122 E C -0.592 176.036 176.600 0.047 0.000 1.009 122 E CA -0.200 56.233 56.400 0.054 0.000 0.902 122 E CB 0.091 29.828 29.700 0.061 0.000 0.972 122 E HN 0.337 nan 8.360 nan 0.000 0.439 123 L N 3.629 124.878 121.223 0.042 0.000 2.375 123 L HA 0.297 4.637 4.340 0.000 0.000 0.268 123 L C 0.404 177.304 176.870 0.050 0.000 1.058 123 L CA -1.043 53.797 54.840 0.001 0.000 0.803 123 L CB 1.014 43.006 42.059 -0.110 0.000 1.212 123 L HN 0.694 nan 8.230 nan 0.000 0.451 124 D N 0.334 120.762 120.400 0.048 0.000 2.511 124 D HA 0.136 4.776 4.640 0.000 0.000 0.276 124 D C 1.150 177.556 176.300 0.177 0.000 1.220 124 D CA -0.245 53.826 54.000 0.119 0.000 1.077 124 D CB 0.433 41.319 40.800 0.144 0.000 1.126 124 D HN 0.530 nan 8.370 nan 0.000 0.583 125 G N -1.709 107.217 108.800 0.210 0.000 2.448 125 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 125 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 125 G C 0.934 175.887 174.900 0.088 0.000 1.127 125 G CA 0.774 45.974 45.100 0.165 0.000 0.766 125 G HN 0.561 nan 8.290 nan 0.000 0.552 126 H N -0.764 118.369 119.070 0.106 0.000 2.539 126 H HA 0.356 4.912 4.556 0.000 0.000 0.269 126 H C 1.977 177.197 175.328 -0.180 0.000 0.980 126 H CA 0.239 56.316 56.048 0.047 0.000 1.152 126 H CB 0.464 30.290 29.762 0.107 0.000 1.407 126 H HN 0.369 nan 8.280 nan 0.000 0.564 127 G N 0.224 108.828 108.800 -0.327 0.000 2.132 127 G HA2 -0.267 3.693 3.960 0.000 0.000 0.234 127 G HA3 -0.267 3.693 3.960 0.000 0.000 0.234 127 G C -0.193 174.427 174.900 -0.466 0.000 0.989 127 G CA -0.235 44.383 45.100 -0.802 0.000 0.676 127 G HN 0.424 nan 8.290 nan 0.000 0.522 128 H N 0.408 119.409 119.070 -0.115 0.000 2.488 128 H HA 0.324 4.880 4.556 0.000 0.000 0.347 128 H C 0.689 175.978 175.328 -0.066 0.000 1.174 128 H CA -0.621 55.384 56.048 -0.071 0.000 1.307 128 H CB 0.669 30.408 29.762 -0.039 0.000 1.517 128 H HN 0.149 nan 8.280 nan 0.000 0.554 129 N N 1.656 120.409 118.700 0.090 0.000 2.412 129 N HA -0.080 4.660 4.740 0.000 0.000 0.258 129 N C 1.308 176.837 175.510 0.032 0.000 1.236 129 N CA 0.240 53.315 53.050 0.040 0.000 0.882 129 N CB 0.990 39.492 38.487 0.025 0.000 1.066 129 N HN 0.585 nan 8.380 nan 0.000 0.465 130 K N 2.087 122.511 120.400 0.040 0.000 2.057 130 K HA 0.082 4.402 4.320 0.000 0.000 0.206 130 K C 0.096 176.705 176.600 0.015 0.000 1.050 130 K CA 0.898 57.206 56.287 0.036 0.000 0.935 130 K CB 0.211 32.745 32.500 0.058 0.000 0.715 130 K HN 0.523 nan 8.250 nan 0.000 0.439 131 I N 1.681 122.287 120.570 0.059 0.000 2.378 131 I HA 0.241 4.411 4.170 0.000 0.000 0.291 131 I C -0.804 175.335 176.117 0.036 0.000 0.992 131 I CA -0.692 60.673 61.300 0.109 0.000 1.154 131 I CB 1.905 40.078 38.000 0.288 0.000 1.315 131 I HN -0.043 nan 8.210 nan 0.000 0.448 132 K N 6.930 127.240 120.400 -0.149 0.000 2.477 132 K HA 0.512 4.832 4.320 0.000 0.000 0.255 132 K C -2.704 173.438 176.600 -0.763 0.000 0.952 132 K CA -1.733 54.283 56.287 -0.451 0.000 0.826 132 K CB 2.681 34.959 32.500 -0.370 0.000 1.331 132 K HN 0.215 nan 8.250 nan 0.000 0.437 133 P HA 0.000 nan 4.420 nan 0.000 0.271 133 P C 0.248 177.225 177.300 -0.539 0.000 1.216 133 P CA 0.080 62.416 63.100 -1.273 0.000 0.776 133 P CB 0.724 31.669 31.700 -1.258 0.000 0.881 134 M N 3.047 122.466 119.600 -0.302 0.000 2.202 134 M HA -0.210 4.270 4.480 0.000 0.000 0.262 134 M C 2.022 178.257 176.300 -0.108 0.000 1.063 134 M CA 1.966 57.178 55.300 -0.146 0.000 1.097 134 M CB -0.316 32.271 32.600 -0.022 0.000 1.382 134 M HN 0.333 nan 8.290 nan 0.000 0.413 135 K N -0.347 119.979 120.400 -0.124 0.000 2.152 135 K HA -0.126 4.194 4.320 0.000 0.000 0.206 135 K C 1.295 177.835 176.600 -0.100 0.000 1.048 135 K CA 1.667 57.905 56.287 -0.082 0.000 0.933 135 K CB -0.492 31.967 32.500 -0.068 0.000 0.721 135 K HN 0.342 nan 8.250 nan 0.000 0.447 136 A N 0.724 123.441 122.820 -0.172 0.000 2.379 136 A HA 0.443 4.763 4.320 0.000 0.000 0.236 136 A C 0.670 178.162 177.584 -0.152 0.000 1.272 136 A CA 0.050 51.989 52.037 -0.164 0.000 0.886 136 A CB 0.141 19.012 19.000 -0.216 0.000 0.962 136 A HN 0.386 nan 8.150 nan 0.000 0.504 137 A N 0.721 123.466 122.820 -0.125 0.000 2.508 137 A HA 0.664 4.984 4.320 0.000 0.000 0.336 137 A C 0.560 178.213 177.584 0.116 0.000 1.360 137 A CA 0.068 52.045 52.037 -0.099 0.000 0.841 137 A CB -0.492 18.335 19.000 -0.288 0.000 1.136 137 A HN 1.161 nan 8.150 nan 0.000 0.489 138 A N 1.415 124.285 122.820 0.083 0.000 2.573 138 A HA 0.419 4.739 4.320 0.000 0.000 0.250 138 A C 1.667 179.353 177.584 0.171 0.000 1.049 138 A CA 1.083 53.175 52.037 0.093 0.000 0.767 138 A CB -0.609 18.407 19.000 0.027 0.000 0.965 138 A HN 2.596 nan 8.150 nan 0.000 0.514 139 G N 1.348 110.215 108.800 0.112 0.000 2.184 139 G HA2 -0.255 3.705 3.960 0.000 0.000 0.264 139 G HA3 -0.255 3.705 3.960 0.000 0.000 0.264 139 G C -0.031 174.897 174.900 0.047 0.000 0.975 139 G CA 0.440 45.572 45.100 0.055 0.000 0.642 139 G HN 0.707 nan 8.290 nan 0.000 0.536 140 F N 2.812 122.791 119.950 0.049 0.000 2.404 140 F HA 0.665 5.192 4.527 -0.000 0.000 0.345 140 F C 1.061 176.899 175.800 0.065 0.000 1.110 140 F CA 0.081 58.076 58.000 -0.007 0.000 1.130 140 F CB 0.960 39.926 39.000 -0.056 0.000 1.129 140 F HN 0.400 nan 8.300 nan 0.000 0.500 141 H N 0.320 119.461 119.070 0.119 0.000 3.037 141 H HA 0.445 5.001 4.556 0.000 0.000 0.355 141 H C -1.463 173.907 175.328 0.070 0.000 1.263 141 H CA -1.176 54.915 56.048 0.071 0.000 1.129 141 H CB 0.488 30.262 29.762 0.020 0.000 1.861 141 H HN 0.263 nan 8.280 nan 0.000 0.546 142 V N 2.429 122.428 119.914 0.141 0.000 2.529 142 V HA -0.012 4.108 4.120 0.000 0.000 0.292 142 V C 1.350 177.525 176.094 0.135 0.000 1.028 142 V CA 1.037 63.389 62.300 0.086 0.000 1.074 142 V CB 0.954 32.832 31.823 0.092 0.000 0.958 142 V HN 0.929 nan 8.190 nan 0.000 0.481 143 S N 2.575 118.302 115.700 0.045 0.000 2.520 143 S HA 0.636 5.106 4.470 0.000 0.000 0.219 143 S C 0.396 175.029 174.600 0.055 0.000 1.028 143 S CA 0.302 58.544 58.200 0.071 0.000 0.921 143 S CB 0.645 63.828 63.200 -0.028 0.000 0.844 143 S HN 1.326 nan 8.310 nan 0.000 0.495 144 A N -0.161 122.683 122.820 0.041 0.000 2.582 144 A HA 0.730 5.050 4.320 0.000 0.000 0.297 144 A C 0.213 177.816 177.584 0.032 0.000 1.059 144 A CA -0.154 51.902 52.037 0.033 0.000 0.705 144 A CB 0.467 19.481 19.000 0.023 0.000 1.279 144 A HN 1.759 nan 8.150 nan 0.000 0.404 145 G N 0.421 109.239 108.800 0.030 0.000 2.685 145 G HA2 0.337 4.297 3.960 0.000 0.000 0.387 145 G HA3 0.337 4.297 3.960 0.000 0.000 0.387 145 G C -0.382 174.538 174.900 0.034 0.000 1.324 145 G CA 0.020 45.137 45.100 0.030 0.000 0.878 145 G HN 1.917 nan 8.290 nan 0.000 0.527 146 K N 0.401 120.821 120.400 0.033 0.000 2.297 146 K HA 0.424 4.744 4.320 0.000 0.000 0.286 146 K C 0.512 177.137 176.600 0.042 0.000 1.053 146 K CA -0.427 55.881 56.287 0.035 0.000 0.940 146 K CB 0.619 33.138 32.500 0.032 0.000 1.019 146 K HN 0.642 nan 8.250 nan 0.000 0.475 147 N N 5.837 124.564 118.700 0.044 0.000 2.427 147 N HA 0.055 4.795 4.740 0.000 0.000 0.269 147 N C -1.935 173.605 175.510 0.050 0.000 1.235 147 N CA -1.811 51.270 53.050 0.051 0.000 0.934 147 N CB 0.960 39.478 38.487 0.052 0.000 1.121 147 N HN 0.475 nan 8.380 nan 0.000 0.480 148 P HA 0.008 nan 4.420 nan 0.000 0.222 148 P C 0.208 177.543 177.300 0.058 0.000 1.147 148 P CA 0.733 63.868 63.100 0.059 0.000 0.790 148 P CB 0.198 31.940 31.700 0.070 0.000 0.780 149 I N -0.078 120.528 120.570 0.060 0.000 2.587 149 I HA 0.125 4.295 4.170 0.000 0.000 0.284 149 I C 1.637 177.782 176.117 0.046 0.000 1.134 149 I CA 1.050 62.386 61.300 0.059 0.000 1.410 149 I CB -0.344 37.693 38.000 0.062 0.000 1.392 149 I HN 0.194 nan 8.210 nan 0.000 0.545 150 G N 5.252 114.077 108.800 0.041 0.000 2.254 150 G HA2 -0.217 3.743 3.960 0.000 0.000 0.225 150 G HA3 -0.217 3.743 3.960 0.000 0.000 0.225 150 G C 0.265 175.181 174.900 0.026 0.000 1.003 150 G CA -0.637 44.481 45.100 0.030 0.000 0.622 150 G HN 0.444 nan 8.290 nan 0.000 0.507 151 L N 3.347 124.589 121.223 0.031 0.000 2.485 151 L HA 0.305 4.645 4.340 0.000 0.000 0.275 151 L C -1.312 175.570 176.870 0.020 0.000 1.207 151 L CA -1.420 53.437 54.840 0.028 0.000 0.855 151 L CB 0.406 42.487 42.059 0.037 0.000 1.114 151 L HN 0.100 nan 8.230 nan 0.000 0.485 152 P HA 0.104 nan 4.420 nan 0.000 0.275 152 P C -0.806 176.491 177.300 -0.005 0.000 1.227 152 P CA -0.254 62.842 63.100 -0.007 0.000 0.781 152 P CB 1.321 33.016 31.700 -0.009 0.000 0.906 153 V N 4.677 124.564 119.914 -0.045 0.000 2.394 153 V HA 0.376 4.496 4.120 0.000 0.000 0.282 153 V C 0.826 176.853 176.094 -0.112 0.000 1.031 153 V CA -0.448 61.819 62.300 -0.055 0.000 0.881 153 V CB 0.962 32.744 31.823 -0.069 0.000 0.982 153 V HN 0.516 nan 8.190 nan 0.000 0.451 154 R N 2.556 123.040 120.500 -0.027 0.000 2.437 154 R HA 0.621 4.961 4.340 0.000 0.000 0.310 154 R C 0.285 176.548 176.300 -0.062 0.000 0.955 154 R CA -0.311 55.790 56.100 0.001 0.000 0.851 154 R CB 1.710 32.128 30.300 0.197 0.000 1.161 154 R HN 0.914 nan 8.270 nan 0.000 0.446 155 G N 0.774 109.564 108.800 -0.016 0.000 2.580 155 G HA2 0.108 4.068 3.960 0.000 0.000 0.278 155 G HA3 0.108 4.068 3.960 0.000 0.000 0.278 155 G C 1.044 175.961 174.900 0.027 0.000 1.212 155 G CA -0.527 44.621 45.100 0.079 0.000 0.939 155 G HN 0.944 nan 8.290 nan 0.000 0.513 156 C N -0.766 118.559 119.300 0.041 0.000 2.472 156 C HA 0.050 4.510 4.460 0.000 0.000 0.278 156 C C 1.595 176.658 174.990 0.122 0.000 1.447 156 C CA 0.511 59.594 59.018 0.108 0.000 1.773 156 C CB -0.949 26.837 27.740 0.078 0.000 1.793 156 C HN 0.648 nan 8.230 nan 0.000 0.544 157 D N 1.188 121.650 120.400 0.103 0.000 2.338 157 D HA -0.013 4.627 4.640 0.000 0.000 0.239 157 D C 1.113 177.465 176.300 0.087 0.000 1.095 157 D CA -0.093 53.958 54.000 0.085 0.000 0.888 157 D CB -0.891 39.953 40.800 0.073 0.000 0.899 157 D HN 0.674 nan 8.370 nan 0.000 0.525 158 L N -1.012 120.287 121.223 0.127 0.000 3.976 158 L HA -0.231 4.109 4.340 0.000 0.000 0.418 158 L C -0.261 176.653 176.870 0.072 0.000 1.177 158 L CA 0.928 55.840 54.840 0.120 0.000 0.968 158 L CB -1.455 40.651 42.059 0.079 0.000 1.933 158 L HN 0.186 nan 8.230 nan 0.000 0.976 159 E N 0.318 120.550 120.200 0.054 0.000 2.235 159 E HA 0.533 4.883 4.350 0.000 0.000 0.265 159 E C 0.101 176.683 176.600 -0.031 0.000 0.940 159 E CA -1.018 55.390 56.400 0.013 0.000 0.819 159 E CB 2.020 31.724 29.700 0.006 0.000 1.206 159 E HN -0.070 nan 8.360 nan 0.000 0.409 160 I N 1.718 122.254 120.570 -0.056 0.000 2.396 160 I HA 0.076 4.246 4.170 0.000 0.000 0.289 160 I C 1.133 177.134 176.117 -0.194 0.000 1.056 160 I CA -0.035 61.200 61.300 -0.107 0.000 1.365 160 I CB 0.260 38.218 38.000 -0.070 0.000 1.407 160 I HN 0.592 nan 8.210 nan 0.000 0.509 161 A N 4.683 127.271 122.820 -0.387 0.000 2.195 161 A HA 0.607 4.927 4.320 0.000 0.000 0.210 161 A C 1.031 178.360 177.584 -0.425 0.000 1.165 161 A CA 0.832 52.511 52.037 -0.596 0.000 0.806 161 A CB 0.035 18.040 19.000 -1.659 0.000 0.847 161 A HN 0.878 nan 8.150 nan 0.000 0.482 162 G N -0.603 108.020 108.800 -0.295 0.000 2.336 162 G HA2 0.432 4.392 3.960 0.000 0.000 0.286 162 G HA3 0.432 4.392 3.960 0.000 0.000 0.286 162 G C -1.659 173.180 174.900 -0.101 0.000 1.269 162 G CA -0.290 44.710 45.100 -0.167 0.000 0.873 162 G HN 0.566 nan 8.290 nan 0.000 0.494 163 K N -0.721 119.649 120.400 -0.049 0.000 2.469 163 K HA 0.716 5.036 4.320 0.000 0.000 0.254 163 K C -0.843 175.766 176.600 0.015 0.000 0.939 163 K CA -0.996 55.283 56.287 -0.014 0.000 0.812 163 K CB 2.817 35.314 32.500 -0.005 0.000 1.301 163 K HN 0.425 nan 8.250 nan 0.000 0.433 164 V N 2.623 122.557 119.914 0.033 0.000 2.485 164 V HA -0.020 4.100 4.120 0.000 0.000 0.287 164 V C 1.152 177.282 176.094 0.060 0.000 1.022 164 V CA -0.177 62.158 62.300 0.059 0.000 1.067 164 V CB 0.646 32.510 31.823 0.068 0.000 0.967 164 V HN 0.792 nan 8.190 nan 0.000 0.479 165 V N -0.196 119.764 119.914 0.076 0.000 3.661 165 V HA 0.496 4.616 4.120 0.000 0.000 0.271 165 V C 0.286 176.441 176.094 0.101 0.000 1.315 165 V CA 0.490 62.836 62.300 0.076 0.000 1.072 165 V CB 0.451 32.314 31.823 0.068 0.000 0.830 165 V HN 0.807 nan 8.190 nan 0.000 0.443 166 D N -1.002 119.483 120.400 0.143 0.000 2.755 166 D HA 0.457 5.097 4.640 0.000 0.000 0.277 166 D C -1.551 174.886 176.300 0.227 0.000 1.261 166 D CA -0.435 53.661 54.000 0.161 0.000 0.759 166 D CB 2.111 43.009 40.800 0.163 0.000 1.279 166 D HN 0.147 nan 8.370 nan 0.000 0.420 167 I N 0.957 121.647 120.570 0.200 0.000 2.412 167 I HA 0.385 4.555 4.170 0.000 0.000 0.296 167 I C -0.508 175.793 176.117 0.308 0.000 0.987 167 I CA -0.728 60.719 61.300 0.245 0.000 1.180 167 I CB 1.304 39.393 38.000 0.147 0.000 1.340 167 I HN 0.158 nan 8.210 nan 0.000 0.455 168 W N 6.344 127.695 121.300 0.085 0.000 2.335 168 W HA 0.529 5.189 4.660 -0.000 0.000 0.307 168 W C -0.285 176.266 176.519 0.054 0.000 1.117 168 W CA -0.746 56.646 57.345 0.079 0.000 1.228 168 W CB 1.296 30.850 29.460 0.157 0.000 1.240 168 W HN 0.156 nan 8.180 nan 0.000 0.468 169 V N 0.644 120.603 119.914 0.075 0.000 2.667 169 V HA 0.462 4.582 4.120 0.000 0.000 0.308 169 V C -0.263 175.777 176.094 -0.089 0.000 1.048 169 V CA -1.042 61.236 62.300 -0.038 0.000 0.928 169 V CB 2.030 33.740 31.823 -0.189 0.000 1.004 169 V HN 0.462 nan 8.190 nan 0.000 0.444 170 D N 3.232 123.601 120.400 -0.052 0.000 2.338 170 D HA 0.183 4.823 4.640 0.000 0.000 0.255 170 D C 1.049 177.265 176.300 -0.139 0.000 1.237 170 D CA -0.239 53.731 54.000 -0.050 0.000 0.883 170 D CB 1.233 42.036 40.800 0.005 0.000 1.087 170 D HN 0.474 nan 8.370 nan 0.000 0.485 171 I N 6.841 127.284 120.570 -0.211 0.000 2.133 171 I HA -0.158 4.012 4.170 0.000 0.000 0.238 171 I C -0.451 175.701 176.117 0.058 0.000 1.074 171 I CA 0.804 61.947 61.300 -0.262 0.000 1.342 171 I CB -2.464 35.397 38.000 -0.231 0.000 1.053 171 I HN 0.459 nan 8.210 nan 0.000 0.404 172 P HA -0.160 nan 4.420 nan 0.000 0.218 172 P C 1.033 178.394 177.300 0.102 0.000 1.149 172 P CA 1.579 64.740 63.100 0.103 0.000 0.817 172 P CB -0.082 31.675 31.700 0.095 0.000 0.785 173 E N -0.582 119.666 120.200 0.079 0.000 2.474 173 E HA 0.040 4.390 4.350 0.000 0.000 0.195 173 E C 0.049 176.704 176.600 0.092 0.000 1.039 173 E CA -0.174 56.269 56.400 0.072 0.000 0.881 173 E CB -0.117 29.611 29.700 0.047 0.000 0.970 173 E HN 0.283 nan 8.360 nan 0.000 0.486 174 Q N 0.337 120.227 119.800 0.149 0.000 2.453 174 Q HA -0.201 4.139 4.340 0.000 0.000 0.330 174 Q C -0.312 175.764 176.000 0.127 0.000 1.417 174 Q CA 0.871 56.818 55.803 0.239 0.000 0.902 174 Q CB -1.755 27.109 28.738 0.210 0.000 1.154 174 Q HN 0.444 nan 8.270 nan 0.000 0.395 175 M N -2.780 116.866 119.600 0.076 0.000 2.575 175 M HA 0.816 5.296 4.480 0.000 0.000 0.284 175 M C -1.093 175.226 176.300 0.031 0.000 1.253 175 M CA -0.762 54.565 55.300 0.045 0.000 0.861 175 M CB 1.911 34.525 32.600 0.023 0.000 1.733 175 M HN 0.043 nan 8.290 nan 0.000 0.462 176 A N 1.992 124.829 122.820 0.029 0.000 2.362 176 A HA 0.567 4.887 4.320 0.000 0.000 0.276 176 A C 0.346 177.925 177.584 -0.007 0.000 1.153 176 A CA -0.593 51.466 52.037 0.037 0.000 0.813 176 A CB 0.310 19.337 19.000 0.045 0.000 1.081 176 A HN 0.969 nan 8.150 nan 0.000 0.507 177 R N 1.062 121.565 120.500 0.005 0.000 2.225 177 R HA 0.265 4.605 4.340 0.000 0.000 0.194 177 R C -0.855 175.174 176.300 -0.452 0.000 0.949 177 R CA 0.763 56.744 56.100 -0.199 0.000 1.088 177 R CB 0.331 30.550 30.300 -0.136 0.000 1.106 177 R HN 0.692 nan 8.270 nan 0.000 0.566 178 F N 0.116 120.110 119.950 0.075 0.000 2.613 178 F HA 0.468 4.995 4.527 -0.000 0.000 0.314 178 F C -0.376 175.460 175.800 0.060 0.000 1.075 178 F CA -0.933 57.073 58.000 0.011 0.000 0.945 178 F CB 1.569 40.488 39.000 -0.135 0.000 1.310 178 F HN -0.320 nan 8.300 nan 0.000 0.467 179 L N 1.509 122.870 121.223 0.230 0.000 2.307 179 L HA 0.433 4.773 4.340 0.000 0.000 0.284 179 L C -0.350 176.588 176.870 0.113 0.000 1.023 179 L CA -0.575 54.371 54.840 0.177 0.000 0.810 179 L CB 1.796 43.934 42.059 0.133 0.000 1.231 179 L HN 0.646 nan 8.230 nan 0.000 0.423 180 E N 2.830 123.113 120.200 0.139 0.000 2.146 180 E HA 0.407 4.757 4.350 0.000 0.000 0.282 180 E C -1.483 175.166 176.600 0.082 0.000 0.989 180 E CA -0.577 55.863 56.400 0.067 0.000 0.799 180 E CB 1.548 31.381 29.700 0.222 0.000 1.088 180 E HN 0.295 nan 8.360 nan 0.000 0.397 181 V N 4.828 124.772 119.914 0.051 0.000 2.409 181 V HA 0.210 4.330 4.120 0.000 0.000 0.291 181 V C -0.076 176.040 176.094 0.036 0.000 1.020 181 V CA -0.769 61.566 62.300 0.059 0.000 0.848 181 V CB 1.476 33.358 31.823 0.100 0.000 0.990 181 V HN 0.743 nan 8.190 nan 0.000 0.430 182 E N 4.477 124.691 120.200 0.023 0.000 2.283 182 E HA 0.521 4.871 4.350 0.000 0.000 0.278 182 E C -1.058 175.535 176.600 -0.012 0.000 1.027 182 E CA -0.437 55.969 56.400 0.010 0.000 0.843 182 E CB 0.980 30.687 29.700 0.012 0.000 1.062 182 E HN 0.577 nan 8.360 nan 0.000 0.401 183 L N 4.027 125.244 121.223 -0.010 0.000 2.365 183 L HA 0.266 4.606 4.340 0.000 0.000 0.267 183 L C 1.688 178.544 176.870 -0.023 0.000 1.033 183 L CA -0.707 54.118 54.840 -0.024 0.000 0.802 183 L CB 0.953 43.011 42.059 -0.002 0.000 1.267 183 L HN 0.677 nan 8.230 nan 0.000 0.457 184 K N 0.945 121.327 120.400 -0.030 0.000 2.173 184 K HA -0.233 4.087 4.320 0.000 0.000 0.207 184 K C 1.086 177.678 176.600 -0.014 0.000 1.046 184 K CA 2.280 58.553 56.287 -0.024 0.000 0.929 184 K CB -0.029 32.456 32.500 -0.025 0.000 0.720 184 K HN 0.828 nan 8.250 nan 0.000 0.453 185 D N -1.723 118.670 120.400 -0.011 0.000 2.340 185 D HA 0.017 4.657 4.640 0.000 0.000 0.220 185 D C 1.155 177.450 176.300 -0.007 0.000 1.039 185 D CA 0.932 54.927 54.000 -0.008 0.000 0.866 185 D CB 0.223 41.019 40.800 -0.007 0.000 0.913 185 D HN 0.448 nan 8.370 nan 0.000 0.523 186 G N 0.225 109.021 108.800 -0.007 0.000 2.217 186 G HA2 -0.304 3.656 3.960 0.000 0.000 0.246 186 G HA3 -0.304 3.656 3.960 0.000 0.000 0.246 186 G C 0.520 175.419 174.900 -0.002 0.000 0.990 186 G CA 0.500 45.597 45.100 -0.004 0.000 0.627 186 G HN 0.824 nan 8.290 nan 0.000 0.522 187 S N 0.019 115.715 115.700 -0.007 0.000 2.634 187 S HA 0.744 5.214 4.470 0.000 0.000 0.261 187 S C 0.311 174.906 174.600 -0.008 0.000 1.271 187 S CA 0.879 59.072 58.200 -0.011 0.000 0.985 187 S CB 1.740 64.927 63.200 -0.021 0.000 0.968 187 S HN 1.781 nan 8.310 nan 0.000 0.568 188 T N -1.595 112.950 114.554 -0.016 0.000 2.901 188 T HA 0.794 5.144 4.350 0.000 0.000 0.293 188 T C -0.954 173.711 174.700 -0.059 0.000 1.084 188 T CA -1.142 60.948 62.100 -0.016 0.000 1.008 188 T CB 1.391 70.263 68.868 0.007 0.000 1.170 188 T HN 0.710 nan 8.240 nan 0.000 0.509 189 R N 0.483 120.945 120.500 -0.063 0.000 2.808 189 R HA 0.545 4.885 4.340 0.000 0.000 0.272 189 R C -0.996 175.194 176.300 -0.183 0.000 0.995 189 R CA -0.905 55.115 56.100 -0.134 0.000 0.917 189 R CB 1.755 32.003 30.300 -0.086 0.000 1.217 189 R HN 0.676 nan 8.270 nan 0.000 0.471 190 L N 2.009 123.041 121.223 -0.318 0.000 2.334 190 L HA 0.453 4.793 4.340 0.000 0.000 0.277 190 L C -0.356 176.452 176.870 -0.104 0.000 1.075 190 L CA -0.914 53.706 54.840 -0.366 0.000 0.804 190 L CB 0.743 42.277 42.059 -0.876 0.000 1.174 190 L HN 0.121 nan 8.230 nan 0.000 0.438 191 L N 4.097 125.365 121.223 0.076 0.000 2.356 191 L HA 0.493 4.833 4.340 0.000 0.000 0.277 191 L C -2.258 174.768 176.870 0.260 0.000 0.996 191 L CA -1.926 52.998 54.840 0.141 0.000 0.822 191 L CB 1.796 43.922 42.059 0.113 0.000 1.256 191 L HN 0.234 nan 8.230 nan 0.000 0.413 192 P HA 0.063 nan 4.420 nan 0.000 0.265 192 P C 0.693 177.945 177.300 -0.080 0.000 1.193 192 P CA -0.071 62.986 63.100 -0.072 0.000 0.765 192 P CB 0.648 32.315 31.700 -0.056 0.000 0.823 193 M N 3.432 122.931 119.600 -0.169 0.000 2.229 193 M HA -0.155 4.325 4.480 0.000 0.000 0.264 193 M C 1.380 177.648 176.300 -0.053 0.000 1.063 193 M CA 1.935 57.191 55.300 -0.073 0.000 1.114 193 M CB -0.780 31.767 32.600 -0.087 0.000 1.387 193 M HN 0.248 nan 8.290 nan 0.000 0.420 194 Q N -0.838 118.911 119.800 -0.084 0.000 2.500 194 Q HA 0.019 4.359 4.340 0.000 0.000 0.213 194 Q C 0.650 176.634 176.000 -0.027 0.000 0.974 194 Q CA 0.890 56.662 55.803 -0.052 0.000 0.918 194 Q CB -0.171 28.529 28.738 -0.064 0.000 0.980 194 Q HN 0.420 nan 8.270 nan 0.000 0.505 195 M N 0.105 119.693 119.600 -0.019 0.000 2.589 195 M HA 0.262 4.742 4.480 0.000 0.000 0.344 195 M C -0.422 175.885 176.300 0.013 0.000 1.168 195 M CA -0.112 55.186 55.300 -0.005 0.000 0.956 195 M CB 0.456 33.050 32.600 -0.010 0.000 1.370 195 M HN -0.037 nan 8.290 nan 0.000 0.518 196 V N -1.262 118.667 119.914 0.026 0.000 2.925 196 V HA 0.757 4.877 4.120 0.000 0.000 0.311 196 V C -1.030 175.099 176.094 0.059 0.000 1.104 196 V CA -1.014 61.316 62.300 0.049 0.000 0.954 196 V CB 2.879 34.739 31.823 0.062 0.000 1.022 196 V HN 0.200 nan 8.190 nan 0.000 0.427 197 K N 2.819 123.271 120.400 0.088 0.000 2.367 197 K HA 0.673 4.993 4.320 0.000 0.000 0.263 197 K C -1.046 175.608 176.600 0.090 0.000 1.000 197 K CA -0.485 55.856 56.287 0.089 0.000 0.891 197 K CB 1.485 34.055 32.500 0.116 0.000 1.117 197 K HN 0.774 nan 8.250 nan 0.000 0.443 198 V N 5.493 125.446 119.914 0.066 0.000 2.427 198 V HA 0.189 4.309 4.120 0.000 0.000 0.268 198 V C 0.225 176.350 176.094 0.053 0.000 1.046 198 V CA -0.239 62.097 62.300 0.061 0.000 0.970 198 V CB 0.716 32.569 31.823 0.052 0.000 1.001 198 V HN 0.766 nan 8.190 nan 0.000 0.476 199 Q N 2.186 122.019 119.800 0.055 0.000 2.333 199 Q HA 0.329 4.669 4.340 0.000 0.000 0.266 199 Q C 1.370 177.390 176.000 0.033 0.000 1.053 199 Q CA -0.081 55.747 55.803 0.040 0.000 0.890 199 Q CB 1.665 30.426 28.738 0.039 0.000 1.337 199 Q HN 0.803 nan 8.270 nan 0.000 0.474 200 S N 0.334 116.048 115.700 0.023 0.000 2.419 200 S HA -0.129 4.341 4.470 0.000 0.000 0.233 200 S C 0.824 175.437 174.600 0.022 0.000 1.016 200 S CA 1.807 60.019 58.200 0.021 0.000 0.974 200 S CB -0.089 63.119 63.200 0.014 0.000 0.786 200 S HN 0.783 nan 8.310 nan 0.000 0.492 201 N N 0.614 119.328 118.700 0.023 0.000 2.167 201 N HA 0.157 4.897 4.740 0.000 0.000 0.234 201 N C -0.165 175.361 175.510 0.027 0.000 1.312 201 N CA -0.403 52.660 53.050 0.021 0.000 0.861 201 N CB 0.293 38.789 38.487 0.014 0.000 1.217 201 N HN 0.776 nan 8.380 nan 0.000 0.504 202 R N -1.664 118.859 120.500 0.038 0.000 2.741 202 R HA 0.575 4.915 4.340 0.000 0.000 0.276 202 R C -2.097 174.244 176.300 0.068 0.000 1.028 202 R CA -0.831 55.299 56.100 0.050 0.000 0.865 202 R CB 0.663 31.000 30.300 0.061 0.000 1.268 202 R HN -0.195 nan 8.270 nan 0.000 0.475 203 V N 1.274 121.235 119.914 0.078 0.000 2.417 203 V HA 0.362 4.482 4.120 0.000 0.000 0.291 203 V C -0.949 175.227 176.094 0.137 0.000 1.024 203 V CA -0.672 61.687 62.300 0.098 0.000 0.861 203 V CB 1.192 33.064 31.823 0.081 0.000 0.985 203 V HN 0.728 nan 8.190 nan 0.000 0.436 204 H N 3.433 122.536 119.070 0.056 0.000 2.459 204 H HA 0.686 5.242 4.556 0.000 0.000 0.332 204 H C -0.935 174.447 175.328 0.091 0.000 1.094 204 H CA -0.407 55.681 56.048 0.066 0.000 1.224 204 H CB 1.792 31.582 29.762 0.048 0.000 1.449 204 H HN 0.381 nan 8.280 nan 0.000 0.484 205 V N 6.068 125.726 119.914 -0.426 0.000 2.305 205 V HA 0.058 4.178 4.120 0.000 0.000 0.275 205 V C 0.958 176.877 176.094 -0.292 0.000 1.020 205 V CA -0.749 61.443 62.300 -0.180 0.000 0.811 205 V CB 0.821 32.693 31.823 0.081 0.000 1.031 205 V HN 0.859 nan 8.190 nan 0.000 0.439 206 N N 4.793 123.392 118.700 -0.168 0.000 2.166 206 N HA -0.156 4.584 4.740 0.000 0.000 0.186 206 N C 1.871 177.364 175.510 -0.028 0.000 1.019 206 N CA 1.937 54.964 53.050 -0.039 0.000 0.856 206 N CB 0.157 38.685 38.487 0.069 0.000 0.993 206 N HN 0.719 nan 8.380 nan 0.000 0.426 207 A N -0.187 122.607 122.820 -0.044 0.000 2.019 207 A HA 0.079 4.399 4.320 0.000 0.000 0.219 207 A C 0.514 178.055 177.584 -0.072 0.000 1.164 207 A CA 0.873 52.876 52.037 -0.057 0.000 0.644 207 A CB -0.233 18.727 19.000 -0.067 0.000 0.805 207 A HN 0.309 nan 8.150 nan 0.000 0.449 208 L N 0.041 121.219 121.223 -0.074 0.000 2.408 208 L HA 0.352 4.692 4.340 0.000 0.000 0.268 208 L C 0.015 176.938 176.870 0.089 0.000 0.986 208 L CA -0.792 54.003 54.840 -0.075 0.000 0.820 208 L CB 2.301 44.163 42.059 -0.328 0.000 1.303 208 L HN 0.210 nan 8.230 nan 0.000 0.411 209 S N -0.208 115.558 115.700 0.111 0.000 2.593 209 S HA 0.118 4.588 4.470 0.000 0.000 0.269 209 S C 1.231 176.026 174.600 0.324 0.000 1.334 209 S CA -0.140 58.163 58.200 0.172 0.000 1.015 209 S CB 1.488 64.754 63.200 0.109 0.000 0.912 209 S HN 0.770 nan 8.310 nan 0.000 0.541 210 S N 0.989 116.843 115.700 0.256 0.000 2.370 210 S HA -0.247 4.223 4.470 0.000 0.000 0.226 210 S C 1.458 176.216 174.600 0.262 0.000 1.033 210 S CA 1.331 59.657 58.200 0.209 0.000 1.011 210 S CB -1.053 62.152 63.200 0.009 0.000 0.852 210 S HN 0.926 nan 8.310 nan 0.000 0.457 211 D N 1.689 122.194 120.400 0.176 0.000 2.351 211 D HA -0.112 4.528 4.640 0.000 0.000 0.216 211 D C 1.644 178.052 176.300 0.180 0.000 0.968 211 D CA 0.689 54.775 54.000 0.144 0.000 0.899 211 D CB -0.368 40.489 40.800 0.095 0.000 0.907 211 D HN 0.484 nan 8.370 nan 0.000 0.514 212 L N -1.077 120.287 121.223 0.235 0.000 2.607 212 L HA 0.150 4.490 4.340 0.000 0.000 0.228 212 L C 1.619 178.610 176.870 0.202 0.000 1.123 212 L CA -0.272 54.688 54.840 0.201 0.000 0.890 212 L CB -0.154 41.980 42.059 0.126 0.000 1.103 212 L HN -0.166 nan 8.230 nan 0.000 0.468 213 F N 0.638 120.632 119.950 0.074 0.000 2.206 213 F HA -0.114 4.413 4.527 0.000 0.000 0.298 213 F C 2.607 178.385 175.800 -0.037 0.000 1.090 213 F CA 1.216 59.234 58.000 0.030 0.000 1.323 213 F CB -0.449 38.556 39.000 0.009 0.000 1.028 213 F HN 0.050 nan 8.300 nan 0.000 0.492 214 A N -0.020 122.895 122.820 0.158 0.000 1.978 214 A HA -0.125 4.195 4.320 0.000 0.000 0.220 214 A C 2.444 179.993 177.584 -0.058 0.000 1.170 214 A CA 1.808 53.869 52.037 0.041 0.000 0.636 214 A CB -1.524 17.503 19.000 0.044 0.000 0.810 214 A HN 0.400 nan 8.150 nan 0.000 0.448 215 G N -0.800 107.956 108.800 -0.072 0.000 2.813 215 G HA2 0.274 4.234 3.960 0.000 0.000 0.209 215 G HA3 0.274 4.234 3.960 0.000 0.000 0.209 215 G C 0.558 175.004 174.900 -0.756 0.000 1.150 215 G CA -0.225 44.752 45.100 -0.204 0.000 0.785 215 G HN 0.471 nan 8.290 nan 0.000 0.535 216 I N 2.136 122.212 120.570 -0.824 0.000 2.752 216 I HA 0.056 4.226 4.170 0.000 0.000 0.289 216 I C -1.876 173.888 176.117 -0.589 0.000 1.197 216 I CA -1.420 59.299 61.300 -0.967 0.000 1.432 216 I CB 0.671 38.390 38.000 -0.467 0.000 1.359 216 I HN -0.060 nan 8.210 nan 0.000 0.571 217 P HA 0.018 nan 4.420 nan 0.000 0.266 217 P C -0.279 176.843 177.300 -0.296 0.000 1.195 217 P CA -0.081 62.808 63.100 -0.351 0.000 0.768 217 P CB 0.408 31.910 31.700 -0.330 0.000 0.838 218 T N 0.088 114.497 114.554 -0.242 0.000 2.936 218 T HA 0.719 5.069 4.350 0.000 0.000 0.282 218 T C 0.349 174.923 174.700 -0.210 0.000 1.003 218 T CA -0.951 61.021 62.100 -0.213 0.000 1.005 218 T CB 0.673 69.446 68.868 -0.157 0.000 1.097 218 T HN 0.353 nan 8.240 nan 0.000 0.532 219 I N -0.581 119.870 120.570 -0.198 0.000 2.525 219 I HA 0.506 4.676 4.170 0.000 0.000 0.301 219 I C 1.234 177.286 176.117 -0.110 0.000 0.992 219 I CA -1.236 59.957 61.300 -0.178 0.000 1.162 219 I CB 1.900 39.766 38.000 -0.225 0.000 1.332 219 I HN 0.906 nan 8.210 nan 0.000 0.458 220 K N 3.142 123.489 120.400 -0.088 0.000 2.167 220 K HA 0.033 4.353 4.320 0.000 0.000 0.203 220 K C 0.686 177.267 176.600 -0.031 0.000 1.052 220 K CA 0.750 57.001 56.287 -0.060 0.000 0.956 220 K CB 0.083 32.548 32.500 -0.058 0.000 0.735 220 K HN 0.668 nan 8.250 nan 0.000 0.451 221 S N 1.460 117.153 115.700 -0.012 0.000 2.473 221 S HA 0.338 4.808 4.470 0.000 0.000 0.307 221 S C -2.126 172.512 174.600 0.062 0.000 1.094 221 S CA -1.758 56.453 58.200 0.018 0.000 1.070 221 S CB 1.872 65.085 63.200 0.022 0.000 1.019 221 S HN 0.058 nan 8.310 nan 0.000 0.480 222 P HA 0.083 nan 4.420 nan 0.000 0.242 222 P C 0.697 178.137 177.300 0.233 0.000 1.197 222 P CA 0.589 63.770 63.100 0.135 0.000 0.765 222 P CB -0.266 31.483 31.700 0.082 0.000 0.936 223 T N -3.283 111.359 114.554 0.147 0.000 3.200 223 T HA 0.285 4.635 4.350 0.000 0.000 0.284 223 T C 0.093 174.798 174.700 0.007 0.000 1.009 223 T CA -0.459 61.641 62.100 0.001 0.000 0.907 223 T CB -0.195 68.615 68.868 -0.097 0.000 1.120 223 T HN 0.292 nan 8.240 nan 0.000 0.534 224 E N 0.076 120.421 120.200 0.242 0.000 2.412 224 E HA 0.638 4.988 4.350 0.000 0.000 0.279 224 E C -1.489 175.284 176.600 0.289 0.000 0.984 224 E CA -1.355 55.197 56.400 0.254 0.000 0.788 224 E CB 2.105 31.861 29.700 0.094 0.000 1.277 224 E HN 0.092 nan 8.360 nan 0.000 0.455 225 V N -0.659 119.385 119.914 0.216 0.000 2.680 225 V HA 0.683 4.803 4.120 0.000 0.000 0.309 225 V C 0.244 176.343 176.094 0.009 0.000 1.052 225 V CA -0.554 61.746 62.300 -0.001 0.000 0.908 225 V CB 1.164 32.882 31.823 -0.174 0.000 1.001 225 V HN 0.917 nan 8.190 nan 0.000 0.431 226 T N 0.475 115.008 114.554 -0.035 0.000 2.902 226 T HA 0.576 4.926 4.350 0.000 0.000 0.280 226 T C 1.019 175.710 174.700 -0.014 0.000 0.992 226 T CA -0.650 61.440 62.100 -0.016 0.000 1.015 226 T CB 1.282 70.132 68.868 -0.029 0.000 1.044 226 T HN 0.478 nan 8.240 nan 0.000 0.520 227 L N 0.766 121.996 121.223 0.011 0.000 2.083 227 L HA -0.017 4.323 4.340 0.000 0.000 0.209 227 L C 2.546 179.424 176.870 0.014 0.000 1.083 227 L CA 0.791 55.648 54.840 0.027 0.000 0.752 227 L CB -0.759 41.322 42.059 0.037 0.000 0.899 227 L HN 0.587 nan 8.230 nan 0.000 0.433 228 L N 0.132 121.350 121.223 -0.010 0.000 2.042 228 L HA -0.233 4.107 4.340 0.000 0.000 0.210 228 L C 2.424 179.215 176.870 -0.133 0.000 1.076 228 L CA 1.849 56.662 54.840 -0.045 0.000 0.749 228 L CB -0.414 41.603 42.059 -0.070 0.000 0.893 228 L HN 0.220 nan 8.230 nan 0.000 0.432 229 E N -0.815 119.301 120.200 -0.140 0.000 2.106 229 E HA -0.208 4.142 4.350 0.000 0.000 0.192 229 E C 2.034 178.534 176.600 -0.166 0.000 0.984 229 E CA 1.246 57.527 56.400 -0.197 0.000 0.806 229 E CB -0.095 29.486 29.700 -0.198 0.000 0.750 229 E HN 0.603 nan 8.360 nan 0.000 0.458 230 E N 0.690 120.839 120.200 -0.085 0.000 2.118 230 E HA -0.211 4.139 4.350 0.000 0.000 0.195 230 E C 1.507 178.139 176.600 0.054 0.000 0.992 230 E CA 1.192 57.602 56.400 0.017 0.000 0.804 230 E CB -0.029 29.752 29.700 0.133 0.000 0.741 230 E HN 0.176 nan 8.360 nan 0.000 0.458 231 D N 0.298 120.723 120.400 0.040 0.000 2.123 231 D HA -0.066 4.574 4.640 0.000 0.000 0.200 231 D C 1.703 178.070 176.300 0.111 0.000 0.976 231 D CA 0.920 54.986 54.000 0.110 0.000 0.831 231 D CB 0.187 41.089 40.800 0.171 0.000 0.974 231 D HN -0.018 nan 8.370 nan 0.000 0.469 232 K N -0.083 120.275 120.400 -0.069 0.000 2.026 232 K HA -0.086 4.234 4.320 0.000 0.000 0.208 232 K C 2.142 178.720 176.600 -0.036 0.000 1.048 232 K CA 0.851 57.020 56.287 -0.196 0.000 0.929 232 K CB -0.080 32.091 32.500 -0.547 0.000 0.713 232 K HN 0.178 nan 8.250 nan 0.000 0.439 233 I N 0.781 121.307 120.570 -0.074 0.000 2.127 233 I HA -0.385 3.785 4.170 0.000 0.000 0.241 233 I C 2.455 178.626 176.117 0.090 0.000 1.075 233 I CA 1.171 62.450 61.300 -0.035 0.000 1.334 233 I CB -0.378 37.555 38.000 -0.112 0.000 1.040 233 I HN 0.265 nan 8.210 nan 0.000 0.405 234 C N 0.828 120.199 119.300 0.118 0.000 2.425 234 C HA -0.076 4.384 4.460 0.000 0.000 0.277 234 C C 2.981 178.040 174.990 0.115 0.000 1.280 234 C CA 0.819 59.910 59.018 0.123 0.000 1.744 234 C CB -1.817 25.990 27.740 0.113 0.000 1.989 234 C HN 0.698 nan 8.230 nan 0.000 0.491 235 G N -0.892 107.998 108.800 0.149 0.000 2.459 235 G HA2 -0.324 3.636 3.960 0.000 0.000 0.217 235 G HA3 -0.324 3.636 3.960 0.000 0.000 0.217 235 G C 1.404 176.402 174.900 0.162 0.000 1.183 235 G CA 1.235 46.438 45.100 0.172 0.000 0.776 235 G HN 0.580 nan 8.290 nan 0.000 0.552 236 Y N 1.035 121.375 120.300 0.066 0.000 2.128 236 Y HA -0.174 4.376 4.550 -0.000 0.000 0.284 236 Y C 2.928 178.828 175.900 -0.000 0.000 1.154 236 Y CA 1.980 60.102 58.100 0.035 0.000 1.149 236 Y CB -0.265 38.184 38.460 -0.019 0.000 0.976 236 Y HN 0.049 nan 8.280 nan 0.000 0.505 237 V N 0.235 120.241 119.914 0.153 0.000 2.307 237 V HA -0.306 3.814 4.120 0.000 0.000 0.245 237 V C 2.655 178.725 176.094 -0.040 0.000 1.045 237 V CA 1.740 64.061 62.300 0.035 0.000 1.024 237 V CB -1.577 30.269 31.823 0.037 0.000 0.651 237 V HN 0.564 nan 8.190 nan 0.000 0.449 238 A N 0.735 123.550 122.820 -0.010 0.000 1.908 238 A HA -0.125 4.195 4.320 0.000 0.000 0.218 238 A C 2.429 179.976 177.584 -0.061 0.000 1.181 238 A CA 1.945 53.965 52.037 -0.029 0.000 0.627 238 A CB -1.303 17.693 19.000 -0.007 0.000 0.818 238 A HN 0.547 nan 8.150 nan 0.000 0.445 239 G N -0.521 108.248 108.800 -0.053 0.000 2.475 239 G HA2 -0.047 3.913 3.960 0.000 0.000 0.220 239 G HA3 -0.047 3.913 3.960 0.000 0.000 0.220 239 G C 1.472 176.323 174.900 -0.081 0.000 1.125 239 G CA 1.263 46.340 45.100 -0.038 0.000 0.755 239 G HN 0.756 nan 8.290 nan 0.000 0.565 240 G N 0.831 109.551 108.800 -0.134 0.000 2.462 240 G HA2 -0.152 3.808 3.960 0.000 0.000 0.220 240 G HA3 -0.152 3.808 3.960 0.000 0.000 0.220 240 G C 1.757 176.600 174.900 -0.094 0.000 1.121 240 G CA 0.732 45.763 45.100 -0.115 0.000 0.758 240 G HN 0.456 nan 8.290 nan 0.000 0.559 241 L N -0.489 120.669 121.223 -0.108 0.000 2.012 241 L HA -0.118 4.222 4.340 0.000 0.000 0.210 241 L C 2.882 179.668 176.870 -0.141 0.000 1.073 241 L CA 1.837 56.617 54.840 -0.100 0.000 0.748 241 L CB -0.324 41.682 42.059 -0.088 0.000 0.891 241 L HN 0.320 nan 8.230 nan 0.000 0.431 242 M N -1.498 117.948 119.600 -0.257 0.000 2.098 242 M HA -0.201 4.279 4.480 0.000 0.000 0.262 242 M C 1.979 178.100 176.300 -0.298 0.000 1.072 242 M CA 1.847 56.919 55.300 -0.381 0.000 1.133 242 M CB -0.009 32.159 32.600 -0.720 0.000 1.344 242 M HN 0.081 nan 8.290 nan 0.000 0.414 243 Y N -0.618 119.642 120.300 -0.067 0.000 2.500 243 Y HA 0.327 4.877 4.550 -0.000 0.000 0.270 243 Y C 2.191 178.054 175.900 -0.061 0.000 1.134 243 Y CA 0.489 58.550 58.100 -0.066 0.000 1.293 243 Y CB -0.617 37.788 38.460 -0.092 0.000 1.063 243 Y HN 0.326 nan 8.280 nan 0.000 0.534 244 A N -0.301 122.550 122.820 0.051 0.000 2.195 244 A HA 0.317 4.637 4.320 0.000 0.000 0.210 244 A C 2.349 179.948 177.584 0.025 0.000 1.165 244 A CA 0.760 52.815 52.037 0.030 0.000 0.806 244 A CB -0.696 18.305 19.000 0.002 0.000 0.847 244 A HN 0.280 nan 8.150 nan 0.000 0.482 245 A N 1.550 124.375 122.820 0.009 0.000 1.954 245 A HA -0.201 4.119 4.320 0.000 0.000 0.222 245 A C 0.296 177.891 177.584 0.019 0.000 1.199 245 A CA 2.347 54.387 52.037 0.005 0.000 0.657 245 A CB -1.880 17.111 19.000 -0.014 0.000 0.823 245 A HN 0.467 nan 8.150 nan 0.000 0.463 246 P HA -0.189 nan 4.420 nan 0.000 0.215 246 P C 0.885 178.204 177.300 0.031 0.000 1.163 246 P CA 1.879 64.996 63.100 0.028 0.000 0.894 246 P CB -0.179 31.540 31.700 0.033 0.000 0.791 247 K N -1.184 119.238 120.400 0.036 0.000 2.486 247 K HA 0.006 4.326 4.320 0.000 0.000 0.194 247 K C 1.206 177.833 176.600 0.046 0.000 1.033 247 K CA -0.018 56.294 56.287 0.042 0.000 1.004 247 K CB -0.100 32.430 32.500 0.049 0.000 0.798 247 K HN 0.072 nan 8.250 nan 0.000 0.495 248 R N 1.670 122.195 120.500 0.040 0.000 2.594 248 R HA 0.039 4.379 4.340 0.000 0.000 0.272 248 R C 0.090 176.416 176.300 0.044 0.000 1.074 248 R CA 0.323 56.450 56.100 0.046 0.000 1.105 248 R CB 0.485 30.806 30.300 0.035 0.000 1.008 248 R HN -0.031 nan 8.270 nan 0.000 0.472 249 K N 1.174 121.606 120.400 0.054 0.000 2.491 249 K HA 0.119 4.439 4.320 0.000 0.000 0.211 249 K C 0.435 177.058 176.600 0.039 0.000 1.210 249 K CA -0.246 56.067 56.287 0.043 0.000 1.003 249 K CB 0.776 33.303 32.500 0.045 0.000 1.009 249 K HN 0.581 nan 8.250 nan 0.000 0.577 250 S N 0.000 115.731 115.700 0.051 0.000 2.498 250 S HA 0.000 4.470 4.470 0.000 0.000 0.327 250 S CA 0.000 58.225 58.200 0.042 0.000 1.107 250 S CB 0.000 63.226 63.200 0.043 0.000 0.593 250 S HN 0.000 nan 8.310 nan 0.000 0.517