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 1pss_1_H DATA FIRST_RESID 12 DATA SEQUENCE LASLAIYSFW IFLAGLIYYL QTENMREGYP LENEDGTPAA NQGPFPLPKP DATA SEQUENCE KTFILPHGRG TLTVPGPESE DRPIALARTA VSEGFPHAPT GDPMKDGVGP DATA SEQUENCE ASWVARRDLP ELDGHGHNKI KPMKAAAGFH VSAGKNPIGL PVRGCDLEIA DATA SEQUENCE GKVVDIWVDI PEQMARFLEV ELKDGSTRLL PMQMVKVQSN RVHVNALSSD DATA SEQUENCE LFAGIPTIKS PTEVTLLEED KICGYVAGGL MYAAPKR 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.901 176.870 0.052 0.000 1.165 12 L CA 0.000 54.866 54.840 0.043 0.000 0.813 12 L CB 0.000 42.078 42.059 0.031 0.000 0.961 13 A N 0.258 123.108 122.820 0.051 0.000 2.542 13 A HA -0.374 3.946 4.320 -0.000 0.000 0.365 13 A C 1.877 179.514 177.584 0.088 0.000 1.621 13 A CA 3.009 55.080 52.037 0.056 0.000 1.021 13 A CB -2.178 16.847 19.000 0.042 0.000 1.485 13 A HN 0.725 nan 8.150 nan 0.000 0.685 14 S N -0.826 114.928 115.700 0.089 0.000 2.383 14 S HA -0.133 4.337 4.470 -0.000 0.000 0.229 14 S C 1.819 176.526 174.600 0.179 0.000 1.030 14 S CA 1.843 60.116 58.200 0.121 0.000 1.002 14 S CB -0.431 62.816 63.200 0.077 0.000 0.829 14 S HN 1.022 nan 8.310 nan 0.000 0.467 15 L N 1.603 122.917 121.223 0.150 0.000 2.046 15 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 15 L C 2.294 179.291 176.870 0.212 0.000 1.077 15 L CA 1.961 56.919 54.840 0.196 0.000 0.747 15 L CB -0.941 41.196 42.059 0.130 0.000 0.896 15 L HN 0.241 nan 8.230 nan 0.000 0.432 16 A N -0.275 122.635 122.820 0.151 0.000 1.845 16 A HA -0.223 4.097 4.320 -0.000 0.000 0.215 16 A C 2.402 180.103 177.584 0.195 0.000 1.195 16 A CA 2.030 54.147 52.037 0.134 0.000 0.616 16 A CB -1.061 17.987 19.000 0.080 0.000 0.832 16 A HN 0.539 nan 8.150 nan 0.000 0.443 17 I N -1.736 118.962 120.570 0.213 0.000 2.286 17 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 17 I C 2.344 178.735 176.117 0.456 0.000 1.115 17 I CA 1.944 63.426 61.300 0.303 0.000 1.392 17 I CB -0.253 37.915 38.000 0.280 0.000 1.065 17 I HN 0.544 nan 8.210 nan 0.000 0.418 18 Y N 1.702 122.172 120.300 0.283 0.000 2.097 18 Y HA -0.278 4.272 4.550 -0.000 0.000 0.282 18 Y C 2.702 178.766 175.900 0.273 0.000 1.152 18 Y CA 2.042 60.307 58.100 0.274 0.000 1.136 18 Y CB -0.810 37.744 38.460 0.157 0.000 0.975 18 Y HN 0.154 nan 8.280 nan 0.000 0.498 19 S N 0.201 115.879 115.700 -0.036 0.000 2.423 19 S HA -0.157 4.313 4.470 -0.000 0.000 0.231 19 S C 1.763 176.371 174.600 0.013 0.000 1.014 19 S CA 1.077 59.207 58.200 -0.117 0.000 0.965 19 S CB -0.814 62.391 63.200 0.008 0.000 0.785 19 S HN 0.561 nan 8.310 nan 0.000 0.495 20 F N 1.017 120.971 119.950 0.008 0.000 2.075 20 F HA -0.065 4.462 4.527 -0.001 0.000 0.297 20 F C 1.763 177.528 175.800 -0.059 0.000 1.113 20 F CA 1.126 59.126 58.000 0.001 0.000 1.218 20 F CB -0.551 38.395 39.000 -0.090 0.000 0.984 20 F HN 0.196 nan 8.300 nan 0.000 0.472 21 W N 0.393 121.705 121.300 0.019 0.000 2.350 21 W HA -0.240 4.419 4.660 -0.000 0.000 0.289 21 W C 2.265 178.666 176.519 -0.196 0.000 1.215 21 W CA 0.698 57.991 57.345 -0.086 0.000 1.236 21 W CB -0.297 29.183 29.460 0.033 0.000 1.130 21 W HN 0.012 nan 8.180 nan 0.000 0.541 22 I N -0.613 119.937 120.570 -0.034 0.000 2.113 22 I HA -0.312 3.858 4.170 -0.000 0.000 0.238 22 I C 2.260 178.321 176.117 -0.094 0.000 1.070 22 I CA 1.547 62.785 61.300 -0.103 0.000 1.332 22 I CB -1.968 35.904 38.000 -0.213 0.000 1.044 22 I HN 0.014 nan 8.210 nan 0.000 0.402 23 F N 1.669 121.458 119.950 -0.268 0.000 2.126 23 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 23 F C 2.333 177.927 175.800 -0.342 0.000 1.096 23 F CA 1.400 59.227 58.000 -0.289 0.000 1.255 23 F CB -0.659 38.141 39.000 -0.333 0.000 0.997 23 F HN -0.016 nan 8.300 nan 0.000 0.479 24 L N 0.806 121.497 121.223 -0.888 0.000 2.017 24 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 24 L C 2.606 179.220 176.870 -0.428 0.000 1.073 24 L CA 2.073 56.390 54.840 -0.870 0.000 0.745 24 L CB -1.347 40.238 42.059 -0.790 0.000 0.894 24 L HN 0.213 nan 8.230 nan 0.000 0.432 25 A N -0.652 122.053 122.820 -0.191 0.000 1.883 25 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 25 A C 2.237 179.799 177.584 -0.038 0.000 1.186 25 A CA 1.618 53.634 52.037 -0.036 0.000 0.624 25 A CB -1.612 17.398 19.000 0.018 0.000 0.822 25 A HN 0.513 nan 8.150 nan 0.000 0.444 26 G N -1.505 107.231 108.800 -0.107 0.000 2.708 26 G HA2 0.128 4.088 3.960 -0.000 0.000 0.210 26 G HA3 0.128 4.088 3.960 -0.000 0.000 0.210 26 G C 1.134 175.987 174.900 -0.078 0.000 1.141 26 G CA 1.063 46.136 45.100 -0.045 0.000 0.788 26 G HN 0.513 nan 8.290 nan 0.000 0.531 27 L N -0.708 120.353 121.223 -0.271 0.000 2.781 27 L HA 0.433 4.773 4.340 -0.000 0.000 0.245 27 L C 1.852 178.624 176.870 -0.165 0.000 1.118 27 L CA 0.304 54.967 54.840 -0.294 0.000 0.918 27 L CB 0.186 41.818 42.059 -0.712 0.000 1.246 27 L HN -0.049 nan 8.230 nan 0.000 0.526 28 I N -1.123 119.389 120.570 -0.097 0.000 2.364 28 I HA -0.106 4.064 4.170 -0.000 0.000 0.241 28 I C 2.144 178.266 176.117 0.008 0.000 1.082 28 I CA 1.335 62.614 61.300 -0.035 0.000 1.401 28 I CB -1.145 36.868 38.000 0.022 0.000 1.126 28 I HN 0.210 nan 8.210 nan 0.000 0.429 29 Y N 0.659 120.988 120.300 0.048 0.000 2.138 29 Y HA -0.065 4.485 4.550 -0.000 0.000 0.286 29 Y C 0.814 176.660 175.900 -0.090 0.000 1.115 29 Y CA 0.679 58.805 58.100 0.044 0.000 1.105 29 Y CB -0.422 38.172 38.460 0.224 0.000 1.004 29 Y HN -0.051 nan 8.280 nan 0.000 0.494 30 Y N 1.482 121.881 120.300 0.164 0.000 2.425 30 Y HA 0.151 4.700 4.550 -0.001 0.000 0.331 30 Y C 1.187 177.095 175.900 0.014 0.000 1.157 30 Y CA 0.484 58.648 58.100 0.106 0.000 1.372 30 Y CB 0.751 39.273 38.460 0.103 0.000 1.253 30 Y HN 0.255 nan 8.280 nan 0.000 0.536 31 L N 0.321 121.549 121.223 0.008 0.000 3.542 31 L HA -0.513 3.827 4.340 -0.000 0.000 0.060 31 L C 1.555 178.373 176.870 -0.088 0.000 4.389 31 L CA 2.604 57.439 54.840 -0.009 0.000 0.557 31 L CB -1.222 40.853 42.059 0.027 0.000 3.528 31 L HN 0.834 nan 8.230 nan 0.000 0.847 32 Q N -0.672 119.066 119.800 -0.104 0.000 1.965 32 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 32 Q C 1.658 177.531 176.000 -0.211 0.000 0.981 32 Q CA 2.736 58.459 55.803 -0.132 0.000 0.834 32 Q CB -0.200 28.474 28.738 -0.108 0.000 0.900 32 Q HN 0.807 nan 8.270 nan 0.000 0.426 33 T N 1.087 115.438 114.554 -0.337 0.000 2.881 33 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 33 T C 1.473 175.922 174.700 -0.418 0.000 1.068 33 T CA 0.972 62.812 62.100 -0.433 0.000 1.131 33 T CB -0.149 68.240 68.868 -0.798 0.000 0.871 33 T HN 0.271 nan 8.240 nan 0.000 0.479 34 E N 1.237 121.173 120.200 -0.439 0.000 2.049 34 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 34 E C 2.316 178.781 176.600 -0.226 0.000 1.007 34 E CA 0.907 57.115 56.400 -0.319 0.000 0.809 34 E CB -0.199 29.349 29.700 -0.254 0.000 0.749 34 E HN 0.449 nan 8.360 nan 0.000 0.450 35 N N -0.174 118.418 118.700 -0.180 0.000 2.309 35 N HA -0.111 4.629 4.740 -0.000 0.000 0.182 35 N C 1.606 177.011 175.510 -0.174 0.000 1.018 35 N CA 0.629 53.590 53.050 -0.149 0.000 0.876 35 N CB 0.105 38.527 38.487 -0.107 0.000 0.972 35 N HN 0.123 nan 8.380 nan 0.000 0.434 36 M N 0.534 120.028 119.600 -0.177 0.000 2.374 36 M HA -0.017 4.463 4.480 -0.000 0.000 0.264 36 M C 1.579 177.772 176.300 -0.177 0.000 1.067 36 M CA 0.790 55.980 55.300 -0.183 0.000 1.103 36 M CB -0.765 31.787 32.600 -0.081 0.000 1.402 36 M HN 0.029 nan 8.290 nan 0.000 0.444 37 R N 0.449 120.864 120.500 -0.142 0.000 2.115 37 R HA -0.015 4.324 4.340 -0.000 0.000 0.226 37 R C 1.814 178.038 176.300 -0.127 0.000 1.100 37 R CA 0.422 56.473 56.100 -0.082 0.000 0.980 37 R CB -0.531 29.694 30.300 -0.126 0.000 0.875 37 R HN 0.420 nan 8.270 nan 0.000 0.445 38 E N 0.022 120.113 120.200 -0.183 0.000 2.240 38 E HA -0.215 4.134 4.350 -0.000 0.000 0.236 38 E C 1.219 177.737 176.600 -0.136 0.000 1.085 38 E CA 2.078 58.377 56.400 -0.169 0.000 0.979 38 E CB -0.491 29.106 29.700 -0.172 0.000 0.845 38 E HN 0.446 nan 8.360 nan 0.000 0.483 39 G N -0.785 107.911 108.800 -0.173 0.000 4.222 39 G HA2 0.258 4.217 3.960 -0.000 0.000 0.301 39 G HA3 0.258 4.217 3.960 -0.000 0.000 0.301 39 G C -0.239 174.669 174.900 0.013 0.000 1.171 39 G CA -0.411 44.639 45.100 -0.083 0.000 0.937 39 G HN -0.040 nan 8.290 nan 0.000 0.557 40 Y N 0.811 121.083 120.300 -0.047 0.000 2.698 40 Y HA 0.482 5.032 4.550 -0.000 0.000 0.349 40 Y C -1.743 174.129 175.900 -0.046 0.000 1.242 40 Y CA -2.607 55.465 58.100 -0.045 0.000 1.341 40 Y CB 0.523 38.951 38.460 -0.054 0.000 1.558 40 Y HN -0.001 nan 8.280 nan 0.000 0.649 41 P HA 0.066 nan 4.420 nan 0.000 0.265 41 P C -0.923 176.394 177.300 0.028 0.000 1.222 41 P CA 0.368 63.480 63.100 0.020 0.000 0.767 41 P CB 0.056 31.734 31.700 -0.035 0.000 0.801 42 L N 4.791 126.019 121.223 0.009 0.000 2.389 42 L HA 0.207 4.546 4.340 -0.000 0.000 0.265 42 L C 0.346 177.202 176.870 -0.024 0.000 1.167 42 L CA 0.379 55.209 54.840 -0.017 0.000 1.045 42 L CB -0.710 41.328 42.059 -0.036 0.000 1.351 42 L HN 0.370 nan 8.230 nan 0.000 0.419 43 E N 0.526 120.715 120.200 -0.018 0.000 7.597 43 E HA -0.218 4.131 4.350 -0.000 0.000 0.442 43 E C -0.887 175.703 176.600 -0.016 0.000 0.437 43 E CA 0.058 56.449 56.400 -0.015 0.000 0.811 43 E CB -0.266 29.426 29.700 -0.014 0.000 0.962 43 E HN 0.527 nan 8.360 nan 0.000 0.262 44 N N 1.564 120.253 118.700 -0.019 0.000 2.422 44 N HA 0.277 5.016 4.740 -0.000 0.000 0.266 44 N C 0.136 175.633 175.510 -0.022 0.000 1.007 44 N CA -0.107 52.926 53.050 -0.027 0.000 0.941 44 N CB 1.003 39.467 38.487 -0.038 0.000 1.115 44 N HN 0.402 nan 8.380 nan 0.000 0.492 45 E N 1.600 121.787 120.200 -0.022 0.000 3.400 45 E HA 0.254 4.604 4.350 -0.000 0.000 0.416 45 E C -0.704 175.886 176.600 -0.017 0.000 0.439 45 E CA -0.136 56.255 56.400 -0.015 0.000 2.569 45 E CB 0.298 29.991 29.700 -0.012 0.000 2.190 45 E HN 0.603 nan 8.360 nan 0.000 0.497 46 D N -1.198 119.195 120.400 -0.011 0.000 2.686 46 D HA -0.155 4.485 4.640 -0.000 0.000 0.235 46 D C -0.361 175.940 176.300 0.002 0.000 1.160 46 D CA 1.712 55.711 54.000 -0.002 0.000 0.645 46 D CB -1.124 39.670 40.800 -0.011 0.000 1.039 46 D HN 0.654 nan 8.370 nan 0.000 0.423 47 G N -1.821 106.978 108.800 -0.001 0.000 2.356 47 G HA2 0.314 4.274 3.960 -0.000 0.000 0.266 47 G HA3 0.314 4.274 3.960 -0.000 0.000 0.266 47 G C -0.541 174.356 174.900 -0.005 0.000 1.312 47 G CA -0.130 44.968 45.100 -0.004 0.000 0.922 47 G HN 0.573 nan 8.290 nan 0.000 0.480 48 T N 1.473 116.023 114.554 -0.006 0.000 2.884 48 T HA 0.509 4.859 4.350 -0.000 0.000 0.298 48 T C -1.294 173.403 174.700 -0.004 0.000 0.998 48 T CA -0.632 61.465 62.100 -0.004 0.000 1.124 48 T CB 1.955 70.821 68.868 -0.004 0.000 0.931 48 T HN 0.486 nan 8.240 nan 0.000 0.531 49 P HA 0.070 nan 4.420 nan 0.000 0.242 49 P C 0.519 177.819 177.300 -0.001 0.000 1.198 49 P CA 0.518 63.616 63.100 -0.003 0.000 0.756 49 P CB -0.003 31.696 31.700 -0.001 0.000 0.911 50 A N -1.222 121.599 122.820 0.003 0.000 1.480 50 A HA 0.539 4.858 4.320 -0.000 0.000 0.207 50 A C 1.549 179.137 177.584 0.007 0.000 1.923 50 A CA 1.227 53.270 52.037 0.009 0.000 1.531 50 A CB -0.720 18.292 19.000 0.020 0.000 1.476 50 A HN 0.087 nan 8.150 nan 0.000 0.317 51 A N 0.025 122.848 122.820 0.005 0.000 3.292 51 A HA -0.435 3.885 4.320 -0.000 0.000 0.241 51 A C 0.975 178.561 177.584 0.003 0.000 0.569 51 A CA 3.169 55.206 52.037 0.001 0.000 1.149 51 A CB -2.533 16.464 19.000 -0.004 0.000 1.321 51 A HN 1.782 nan 8.150 nan 0.000 0.679 52 N N -0.909 117.795 118.700 0.008 0.000 2.636 52 N HA 0.492 5.232 4.740 -0.000 0.000 0.268 52 N C 0.245 175.763 175.510 0.014 0.000 1.372 52 N CA 0.184 53.239 53.050 0.008 0.000 0.852 52 N CB -0.286 38.206 38.487 0.009 0.000 1.335 52 N HN 0.729 nan 8.380 nan 0.000 0.386 53 Q N -0.586 119.224 119.800 0.018 0.000 2.316 53 Q HA 0.520 4.860 4.340 -0.000 0.000 0.215 53 Q C 0.000 176.021 176.000 0.034 0.000 1.020 53 Q CA -0.689 55.123 55.803 0.016 0.000 0.970 53 Q CB -0.093 28.646 28.738 0.002 0.000 1.187 53 Q HN 0.661 nan 8.270 nan 0.000 0.546 54 G N 0.849 109.667 108.800 0.030 0.000 2.335 54 G HA2 0.554 4.514 3.960 -0.000 0.000 0.316 54 G HA3 0.554 4.514 3.960 -0.000 0.000 0.316 54 G C -2.227 172.730 174.900 0.095 0.000 1.129 54 G CA -1.347 43.791 45.100 0.064 0.000 0.899 54 G HN 0.652 nan 8.290 nan 0.000 0.448 55 P HA 0.160 nan 4.420 nan 0.000 0.274 55 P C -0.300 177.210 177.300 0.350 0.000 1.260 55 P CA -0.653 62.689 63.100 0.404 0.000 0.793 55 P CB 0.702 32.559 31.700 0.262 0.000 1.048 56 F N 1.676 121.738 119.950 0.187 0.000 2.541 56 F HA 0.230 4.757 4.527 -0.001 0.000 0.378 56 F C -2.232 173.596 175.800 0.046 0.000 1.068 56 F CA -3.559 54.495 58.000 0.091 0.000 1.199 56 F CB -0.878 38.106 39.000 -0.026 0.000 1.091 56 F HN 0.086 nan 8.300 nan 0.000 0.555 57 P HA 0.029 nan 4.420 nan 0.000 0.254 57 P C -0.974 176.085 177.300 -0.401 0.000 1.467 57 P CA 0.312 63.379 63.100 -0.055 0.000 1.281 57 P CB -0.253 31.492 31.700 0.075 0.000 1.754 58 L N 1.116 122.065 121.223 -0.456 0.000 0.588 58 L HA -0.169 4.171 4.340 -0.000 0.000 0.356 58 L C -2.067 174.171 176.870 -1.052 0.000 0.998 58 L CA 0.102 54.628 54.840 -0.523 0.000 1.223 58 L CB -2.033 39.837 42.059 -0.315 0.000 0.010 58 L HN 0.268 nan 8.230 nan 0.000 0.092 59 P HA 0.214 nan 4.420 nan 0.000 0.279 59 P C -0.740 176.383 177.300 -0.296 0.000 1.282 59 P CA -0.677 62.092 63.100 -0.553 0.000 0.788 59 P CB 0.485 32.051 31.700 -0.224 0.000 1.139 60 K N -0.604 119.808 120.400 0.020 0.000 2.469 60 K HA 0.188 4.508 4.320 -0.000 0.000 0.274 60 K C -2.391 174.180 176.600 -0.049 0.000 0.983 60 K CA -1.099 55.218 56.287 0.049 0.000 0.974 60 K CB -2.024 30.532 32.500 0.094 0.000 0.913 60 K HN 0.263 nan 8.250 nan 0.000 0.493 61 P HA 0.007 nan 4.420 nan 0.000 0.267 61 P C -0.973 176.270 177.300 -0.095 0.000 1.200 61 P CA 0.047 63.099 63.100 -0.080 0.000 0.772 61 P CB 0.566 32.232 31.700 -0.058 0.000 0.855 62 K N 0.972 121.281 120.400 -0.153 0.000 2.508 62 K HA 0.586 4.905 4.320 -0.000 0.000 0.260 62 K C -1.500 174.933 176.600 -0.279 0.000 0.949 62 K CA -0.513 55.649 56.287 -0.209 0.000 0.834 62 K CB 1.647 33.985 32.500 -0.270 0.000 1.365 62 K HN 0.271 nan 8.250 nan 0.000 0.437 63 T N 2.732 117.124 114.554 -0.270 0.000 2.881 63 T HA 0.439 4.789 4.350 -0.000 0.000 0.291 63 T C -1.118 173.462 174.700 -0.200 0.000 0.990 63 T CA -0.526 61.443 62.100 -0.219 0.000 0.976 63 T CB 0.227 69.041 68.868 -0.090 0.000 0.970 63 T HN 0.247 nan 8.240 nan 0.000 0.438 64 F N 2.501 122.442 119.950 -0.015 0.000 2.410 64 F HA 0.495 5.021 4.527 -0.000 0.000 0.348 64 F C 0.688 176.481 175.800 -0.011 0.000 1.106 64 F CA -1.548 56.444 58.000 -0.014 0.000 1.163 64 F CB 0.428 39.419 39.000 -0.015 0.000 1.129 64 F HN 0.383 nan 8.300 nan 0.000 0.516 65 I N 4.862 125.547 120.570 0.193 0.000 2.342 65 I HA 0.165 4.334 4.170 -0.000 0.000 0.291 65 I C -0.546 175.617 176.117 0.076 0.000 1.010 65 I CA -0.614 60.745 61.300 0.098 0.000 1.308 65 I CB 0.781 38.814 38.000 0.055 0.000 1.400 65 I HN 0.256 nan 8.210 nan 0.000 0.488 66 L N 9.568 130.825 121.223 0.057 0.000 2.350 66 L HA 0.454 4.793 4.340 -0.000 0.000 0.275 66 L C -1.760 175.105 176.870 -0.008 0.000 1.099 66 L CA -1.181 53.673 54.840 0.024 0.000 0.808 66 L CB 0.251 42.335 42.059 0.041 0.000 1.149 66 L HN 0.415 nan 8.230 nan 0.000 0.442 67 P HA 0.265 nan 4.420 nan 0.000 0.306 67 P C 0.013 177.267 177.300 -0.077 0.000 1.309 67 P CA -0.120 62.894 63.100 -0.144 0.000 0.759 67 P CB 1.070 32.590 31.700 -0.300 0.000 1.314 68 H N -1.774 117.307 119.070 0.018 0.000 2.828 68 H HA -0.296 4.260 4.556 -0.000 0.000 0.088 68 H C 1.707 177.051 175.328 0.027 0.000 0.590 68 H CA 1.946 58.010 56.048 0.027 0.000 1.697 68 H CB -2.069 27.713 29.762 0.032 0.000 1.949 68 H HN 0.616 nan 8.280 nan 0.000 0.926 69 G N 0.296 109.197 108.800 0.169 0.000 2.607 69 G HA2 0.313 4.272 3.960 -0.000 0.000 0.215 69 G HA3 0.313 4.272 3.960 -0.000 0.000 0.215 69 G C 0.258 175.196 174.900 0.065 0.000 1.275 69 G CA 1.268 46.426 45.100 0.097 0.000 0.842 69 G HN 0.498 nan 8.290 nan 0.000 0.555 70 R N -3.967 116.566 120.500 0.056 0.000 3.663 70 R HA 0.474 4.814 4.340 -0.000 0.000 0.261 70 R C -0.652 175.673 176.300 0.042 0.000 0.902 70 R CA 0.618 56.740 56.100 0.037 0.000 0.789 70 R CB -0.371 29.947 30.300 0.030 0.000 1.414 70 R HN 1.483 nan 8.270 nan 0.000 0.512 71 G N -0.438 108.385 108.800 0.039 0.000 2.356 71 G HA2 0.416 4.375 3.960 -0.000 0.000 0.300 71 G HA3 0.416 4.375 3.960 -0.000 0.000 0.300 71 G C -1.658 173.273 174.900 0.051 0.000 1.331 71 G CA -0.109 45.018 45.100 0.044 0.000 0.905 71 G HN 1.016 nan 8.290 nan 0.000 0.587 72 T N -1.698 112.889 114.554 0.055 0.000 2.894 72 T HA 0.724 5.073 4.350 -0.000 0.000 0.309 72 T C -1.389 173.354 174.700 0.071 0.000 1.208 72 T CA -0.852 61.285 62.100 0.062 0.000 1.016 72 T CB 2.266 71.155 68.868 0.035 0.000 1.192 72 T HN 1.221 nan 8.240 nan 0.000 0.491 73 L N 2.274 123.550 121.223 0.089 0.000 2.446 73 L HA 0.492 4.832 4.340 -0.000 0.000 0.268 73 L C -0.567 176.298 176.870 -0.008 0.000 0.975 73 L CA -0.218 54.672 54.840 0.084 0.000 0.848 73 L CB 1.579 43.764 42.059 0.211 0.000 1.225 73 L HN 1.001 nan 8.230 nan 0.000 0.410 74 T N 4.447 118.981 114.554 -0.034 0.000 2.794 74 T HA 0.206 4.555 4.350 -0.000 0.000 0.304 74 T C 1.760 176.405 174.700 -0.093 0.000 0.973 74 T CA -0.342 61.706 62.100 -0.086 0.000 0.972 74 T CB 0.831 69.666 68.868 -0.055 0.000 0.952 74 T HN 0.414 nan 8.240 nan 0.000 0.509 75 V N 4.080 123.889 119.914 -0.174 0.000 2.490 75 V HA -0.038 4.082 4.120 -0.000 0.000 0.250 75 V C -1.580 174.437 176.094 -0.129 0.000 1.061 75 V CA 0.674 62.871 62.300 -0.172 0.000 1.064 75 V CB -1.588 30.015 31.823 -0.367 0.000 0.670 75 V HN 0.573 nan 8.190 nan 0.000 0.461 76 P HA 0.129 nan 4.420 nan 0.000 0.262 76 P C 0.394 177.650 177.300 -0.073 0.000 1.455 76 P CA 0.783 63.818 63.100 -0.108 0.000 1.217 76 P CB -0.230 31.399 31.700 -0.118 0.000 1.625 77 G N 4.411 113.179 108.800 -0.054 0.000 2.519 77 G HA2 0.212 4.172 3.960 -0.000 0.000 0.306 77 G HA3 0.212 4.172 3.960 -0.000 0.000 0.306 77 G C -1.823 173.066 174.900 -0.019 0.000 0.965 77 G CA -1.026 44.058 45.100 -0.027 0.000 1.291 77 G HN 0.243 nan 8.290 nan 0.000 0.450 78 P HA 0.194 nan 4.420 nan 0.000 0.226 78 P C -0.155 177.141 177.300 -0.007 0.000 1.758 78 P CA -0.091 62.999 63.100 -0.015 0.000 0.896 78 P CB 0.687 32.376 31.700 -0.018 0.000 1.784 79 E N 0.218 120.416 120.200 -0.003 0.000 2.302 79 E HA 0.650 5.000 4.350 -0.000 0.000 0.255 79 E C 0.032 176.630 176.600 -0.003 0.000 1.099 79 E CA -0.285 56.116 56.400 0.001 0.000 0.929 79 E CB 0.908 30.612 29.700 0.008 0.000 1.203 79 E HN 0.059 nan 8.360 nan 0.000 0.459 80 S N -0.453 115.244 115.700 -0.005 0.000 2.611 80 S HA 0.430 4.899 4.470 -0.000 0.000 0.268 80 S C -1.412 173.178 174.600 -0.016 0.000 1.156 80 S CA -1.037 57.156 58.200 -0.013 0.000 0.817 80 S CB 1.245 64.438 63.200 -0.011 0.000 1.122 80 S HN 0.386 nan 8.310 nan 0.000 0.466 81 E N 0.565 120.749 120.200 -0.028 0.000 2.199 81 E HA 0.551 4.900 4.350 -0.000 0.000 0.269 81 E C -1.311 175.271 176.600 -0.031 0.000 0.899 81 E CA -0.428 55.950 56.400 -0.037 0.000 0.772 81 E CB 1.696 31.355 29.700 -0.068 0.000 1.155 81 E HN 0.592 nan 8.360 nan 0.000 0.408 82 D N 1.916 122.305 120.400 -0.020 0.000 3.007 82 D HA 0.083 4.722 4.640 -0.000 0.000 0.363 82 D C -0.630 175.671 176.300 0.002 0.000 1.474 82 D CA -0.241 53.754 54.000 -0.009 0.000 0.767 82 D CB 0.352 41.152 40.800 0.001 0.000 1.227 82 D HN 0.121 nan 8.370 nan 0.000 0.471 83 R N 1.270 121.762 120.500 -0.013 0.000 3.335 83 R HA 0.367 4.707 4.340 -0.000 0.000 0.337 83 R C -2.209 174.095 176.300 0.006 0.000 1.283 83 R CA -1.345 54.764 56.100 0.016 0.000 1.246 83 R CB -0.632 29.676 30.300 0.014 0.000 1.464 83 R HN 0.282 nan 8.270 nan 0.000 0.607 84 P HA 0.076 nan 4.420 nan 0.000 0.269 84 P C 0.012 177.286 177.300 -0.044 0.000 1.217 84 P CA -0.149 62.942 63.100 -0.015 0.000 0.783 84 P CB 0.652 32.357 31.700 0.009 0.000 0.898 85 I N 1.215 121.756 120.570 -0.048 0.000 2.281 85 I HA 0.187 4.356 4.170 -0.000 0.000 0.293 85 I C 0.792 176.904 176.117 -0.007 0.000 1.085 85 I CA -1.018 60.249 61.300 -0.055 0.000 1.257 85 I CB -0.384 37.580 38.000 -0.060 0.000 1.430 85 I HN 0.356 nan 8.210 nan 0.000 0.489 86 A N 7.473 130.292 122.820 -0.002 0.000 3.046 86 A HA 0.316 4.636 4.320 -0.000 0.000 0.259 86 A C 0.083 177.684 177.584 0.029 0.000 1.843 86 A CA 0.048 52.095 52.037 0.018 0.000 1.451 86 A CB -0.736 18.276 19.000 0.020 0.000 1.025 86 A HN 0.535 nan 8.150 nan 0.000 0.625 87 L N 1.198 122.456 121.223 0.057 0.000 2.492 87 L HA 0.562 4.902 4.340 -0.000 0.000 0.258 87 L C 0.520 177.467 176.870 0.127 0.000 1.028 87 L CA 0.040 54.945 54.840 0.109 0.000 0.900 87 L CB 0.889 43.038 42.059 0.150 0.000 1.191 87 L HN 0.497 nan 8.230 nan 0.000 0.459 88 A N 3.636 126.468 122.820 0.021 0.000 2.261 88 A HA 0.729 5.049 4.320 -0.000 0.000 0.275 88 A C 0.107 177.556 177.584 -0.226 0.000 1.246 88 A CA -0.023 51.979 52.037 -0.057 0.000 0.810 88 A CB 0.316 19.288 19.000 -0.045 0.000 1.168 88 A HN 0.648 nan 8.150 nan 0.000 0.506 89 R N -2.300 118.060 120.500 -0.232 0.000 2.854 89 R HA 0.564 4.904 4.340 -0.000 0.000 0.271 89 R C -0.007 176.202 176.300 -0.152 0.000 0.996 89 R CA -0.177 55.722 56.100 -0.334 0.000 0.961 89 R CB 1.375 31.506 30.300 -0.281 0.000 1.182 89 R HN 0.563 nan 8.270 nan 0.000 0.479 90 T N 0.906 115.398 114.554 -0.104 0.000 3.163 90 T HA 0.262 4.611 4.350 -0.000 0.000 0.252 90 T C 1.120 175.894 174.700 0.122 0.000 1.056 90 T CA 0.453 62.541 62.100 -0.020 0.000 0.947 90 T CB 0.170 68.972 68.868 -0.110 0.000 1.016 90 T HN 0.726 nan 8.240 nan 0.000 0.554 91 A N 1.456 124.325 122.820 0.083 0.000 1.346 91 A HA -0.327 3.992 4.320 -0.000 0.000 0.342 91 A C 2.147 179.787 177.584 0.093 0.000 1.689 91 A CA 2.575 54.660 52.037 0.079 0.000 1.090 91 A CB -2.338 16.691 19.000 0.047 0.000 1.472 91 A HN 0.973 nan 8.150 nan 0.000 0.721 92 V N -1.919 118.067 119.914 0.120 0.000 2.233 92 V HA -0.008 4.112 4.120 -0.000 0.000 0.247 92 V C 1.376 177.375 176.094 -0.158 0.000 1.050 92 V CA 2.244 64.547 62.300 0.006 0.000 1.010 92 V CB -1.565 30.284 31.823 0.045 0.000 0.637 92 V HN 1.216 nan 8.190 nan 0.000 0.444 93 S N 1.183 116.591 115.700 -0.488 0.000 2.465 93 S HA 0.234 4.704 4.470 -0.000 0.000 0.280 93 S C 0.005 174.418 174.600 -0.313 0.000 1.232 93 S CA -0.086 57.729 58.200 -0.643 0.000 1.066 93 S CB 0.418 62.815 63.200 -1.337 0.000 0.929 93 S HN 0.602 nan 8.310 nan 0.000 0.494 94 E N 2.560 122.658 120.200 -0.169 0.000 1.833 94 E HA 0.392 4.741 4.350 -0.000 0.000 0.258 94 E C 0.619 177.177 176.600 -0.071 0.000 1.257 94 E CA 0.444 56.802 56.400 -0.070 0.000 1.003 94 E CB -0.409 29.261 29.700 -0.050 0.000 1.068 94 E HN 0.866 nan 8.360 nan 0.000 0.422 95 G N 2.919 111.707 108.800 -0.020 0.000 2.314 95 G HA2 0.036 3.996 3.960 -0.000 0.000 0.286 95 G HA3 0.036 3.996 3.960 -0.000 0.000 0.286 95 G C -1.173 173.790 174.900 0.104 0.000 1.270 95 G CA -0.976 44.141 45.100 0.028 0.000 1.277 95 G HN 0.187 nan 8.290 nan 0.000 0.635 96 F N 0.228 120.217 119.950 0.066 0.000 2.745 96 F HA 0.727 5.254 4.527 -0.000 0.000 0.316 96 F C -1.965 173.894 175.800 0.098 0.000 1.155 96 F CA -2.254 55.778 58.000 0.052 0.000 0.937 96 F CB 0.998 40.011 39.000 0.021 0.000 1.361 96 F HN 0.222 nan 8.300 nan 0.000 0.472 97 P HA 0.038 nan 4.420 nan 0.000 0.266 97 P C -1.031 176.345 177.300 0.126 0.000 1.180 97 P CA 0.644 63.794 63.100 0.083 0.000 0.765 97 P CB 0.181 31.836 31.700 -0.076 0.000 0.806 98 H N 0.753 119.831 119.070 0.013 0.000 2.587 98 H HA 0.451 5.007 4.556 -0.001 0.000 0.325 98 H C -0.332 174.998 175.328 0.003 0.000 1.012 98 H CA -0.795 55.261 56.048 0.014 0.000 1.213 98 H CB 1.570 31.340 29.762 0.014 0.000 1.431 98 H HN 0.456 nan 8.280 nan 0.000 0.492 99 A N 6.098 128.911 122.820 -0.013 0.000 2.454 99 A HA 0.236 4.556 4.320 -0.000 0.000 0.260 99 A C -2.326 175.266 177.584 0.014 0.000 1.106 99 A CA -1.257 50.776 52.037 -0.007 0.000 0.780 99 A CB -0.109 18.865 19.000 -0.044 0.000 1.044 99 A HN 0.415 nan 8.150 nan 0.000 0.498 100 P HA 0.146 nan 4.420 nan 0.000 0.269 100 P C -0.060 177.230 177.300 -0.016 0.000 1.252 100 P CA 0.403 63.502 63.100 -0.002 0.000 0.780 100 P CB 0.386 32.068 31.700 -0.030 0.000 0.829 101 T N 1.449 115.998 114.554 -0.009 0.000 3.281 101 T HA 0.639 4.989 4.350 -0.000 0.000 0.359 101 T C 0.338 175.031 174.700 -0.011 0.000 1.459 101 T CA -0.619 61.475 62.100 -0.011 0.000 1.114 101 T CB -0.363 68.502 68.868 -0.004 0.000 1.162 101 T HN 0.615 nan 8.240 nan 0.000 0.665 102 G N 1.814 110.600 108.800 -0.024 0.000 2.402 102 G HA2 0.152 4.111 3.960 -0.000 0.000 0.666 102 G HA3 0.152 4.111 3.960 -0.000 0.000 0.666 102 G C -0.946 173.922 174.900 -0.053 0.000 1.402 102 G CA -1.065 44.020 45.100 -0.024 0.000 0.920 102 G HN 0.608 nan 8.290 nan 0.000 0.651 103 D N 2.095 122.463 120.400 -0.054 0.000 2.659 103 D HA 0.073 4.712 4.640 -0.000 0.000 0.275 103 D C 0.176 176.401 176.300 -0.125 0.000 1.407 103 D CA -0.618 53.327 54.000 -0.091 0.000 1.033 103 D CB 0.902 41.678 40.800 -0.039 0.000 1.139 103 D HN 0.156 nan 8.370 nan 0.000 0.565 104 P HA -0.178 nan 4.420 nan 0.000 0.220 104 P C 1.779 178.982 177.300 -0.161 0.000 1.148 104 P CA 0.770 63.706 63.100 -0.274 0.000 0.803 104 P CB 0.174 31.551 31.700 -0.538 0.000 0.782 105 M N -0.808 118.672 119.600 -0.200 0.000 2.132 105 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 105 M C 1.964 178.409 176.300 0.242 0.000 1.065 105 M CA 1.825 57.129 55.300 0.007 0.000 1.122 105 M CB -0.554 31.981 32.600 -0.109 0.000 1.365 105 M HN -0.142 nan 8.290 nan 0.000 0.411 106 K N 0.792 121.301 120.400 0.182 0.000 2.057 106 K HA -0.116 4.203 4.320 -0.000 0.000 0.206 106 K C 1.298 178.016 176.600 0.197 0.000 1.050 106 K CA 1.387 57.785 56.287 0.184 0.000 0.935 106 K CB -0.614 31.946 32.500 0.099 0.000 0.715 106 K HN 0.244 nan 8.250 nan 0.000 0.439 107 D N -0.582 119.910 120.400 0.154 0.000 2.312 107 D HA 0.044 4.683 4.640 -0.000 0.000 0.211 107 D C 0.428 176.902 176.300 0.289 0.000 0.964 107 D CA 1.090 55.196 54.000 0.176 0.000 0.877 107 D CB -0.071 40.768 40.800 0.066 0.000 0.924 107 D HN 0.320 nan 8.370 nan 0.000 0.515 108 G N 0.518 109.527 108.800 0.349 0.000 2.359 108 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.298 108 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.298 108 G C -0.137 174.809 174.900 0.076 0.000 1.030 108 G CA 0.291 45.641 45.100 0.416 0.000 1.149 108 G HN 0.352 nan 8.290 nan 0.000 0.512 109 V N -0.101 119.866 119.914 0.088 0.000 2.914 109 V HA 0.922 5.041 4.120 -0.000 0.000 0.314 109 V C 1.308 177.475 176.094 0.122 0.000 1.084 109 V CA 1.035 63.355 62.300 0.033 0.000 0.963 109 V CB 1.618 33.450 31.823 0.015 0.000 1.025 109 V HN 2.408 nan 8.190 nan 0.000 0.432 110 G N 6.249 115.097 108.800 0.080 0.000 2.550 110 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.277 110 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.277 110 G C -1.405 173.536 174.900 0.068 0.000 1.190 110 G CA 0.233 45.391 45.100 0.097 0.000 0.971 110 G HN 0.704 nan 8.290 nan 0.000 0.559 111 P HA 0.178 nan 4.420 nan 0.000 0.236 111 P C 0.763 178.087 177.300 0.039 0.000 1.172 111 P CA 2.029 65.104 63.100 -0.042 0.000 0.759 111 P CB -0.144 31.432 31.700 -0.207 0.000 0.843 112 A N -1.129 121.782 122.820 0.152 0.000 2.538 112 A HA 0.296 4.616 4.320 -0.000 0.000 0.269 112 A C 0.821 178.538 177.584 0.222 0.000 1.231 112 A CA -0.109 52.040 52.037 0.188 0.000 0.948 112 A CB -0.158 18.989 19.000 0.245 0.000 1.110 112 A HN 0.029 nan 8.150 nan 0.000 0.529 113 S N 1.079 116.855 115.700 0.126 0.000 2.560 113 S HA 0.292 4.762 4.470 -0.000 0.000 0.284 113 S C 0.130 174.826 174.600 0.160 0.000 1.327 113 S CA 0.065 58.292 58.200 0.045 0.000 1.055 113 S CB 0.036 63.202 63.200 -0.057 0.000 0.868 113 S HN 0.662 nan 8.310 nan 0.000 0.506 114 W N 1.877 123.204 121.300 0.045 0.000 2.901 114 W HA 0.839 5.499 4.660 -0.000 0.000 0.436 114 W C -1.281 175.256 176.519 0.029 0.000 1.613 114 W CA -0.991 56.378 57.345 0.039 0.000 1.538 114 W CB 0.103 29.586 29.460 0.038 0.000 1.983 114 W HN 0.335 nan 8.180 nan 0.000 0.692 115 V N 0.952 120.985 119.914 0.198 0.000 2.971 115 V HA 0.577 4.696 4.120 -0.000 0.000 0.309 115 V C -0.253 175.994 176.094 0.256 0.000 1.130 115 V CA -1.026 61.307 62.300 0.056 0.000 0.964 115 V CB 1.593 33.450 31.823 0.057 0.000 1.029 115 V HN 0.860 nan 8.190 nan 0.000 0.427 116 A N 4.074 126.997 122.820 0.172 0.000 3.091 116 A HA 0.381 4.701 4.320 -0.000 0.000 0.264 116 A C 0.659 178.322 177.584 0.132 0.000 1.673 116 A CA -0.252 51.913 52.037 0.213 0.000 1.362 116 A CB -0.623 18.479 19.000 0.170 0.000 1.137 116 A HN 0.770 nan 8.150 nan 0.000 0.617 117 R N 0.701 121.280 120.500 0.132 0.000 2.738 117 R HA 0.200 4.540 4.340 -0.000 0.000 0.268 117 R C 0.016 176.364 176.300 0.080 0.000 1.062 117 R CA -0.449 55.706 56.100 0.091 0.000 1.158 117 R CB 0.587 30.939 30.300 0.086 0.000 1.046 117 R HN 0.597 nan 8.270 nan 0.000 0.493 118 R N 1.226 121.763 120.500 0.063 0.000 2.547 118 R HA -0.158 4.182 4.340 -0.000 0.000 0.269 118 R C 0.117 176.446 176.300 0.047 0.000 0.968 118 R CA 0.644 56.776 56.100 0.053 0.000 1.101 118 R CB 0.138 30.467 30.300 0.047 0.000 0.898 118 R HN 0.578 nan 8.270 nan 0.000 0.416 119 D N 3.617 124.040 120.400 0.038 0.000 2.494 119 D HA 0.226 4.865 4.640 -0.000 0.000 0.217 119 D C -1.061 175.253 176.300 0.023 0.000 1.153 119 D CA -0.082 53.933 54.000 0.025 0.000 0.954 119 D CB 0.198 41.008 40.800 0.016 0.000 1.034 119 D HN 0.149 nan 8.370 nan 0.000 0.518 120 L N 4.177 125.416 121.223 0.027 0.000 2.556 120 L HA 0.417 4.757 4.340 -0.000 0.000 0.257 120 L C -2.585 174.302 176.870 0.028 0.000 0.955 120 L CA -1.423 53.434 54.840 0.028 0.000 0.850 120 L CB 2.968 45.047 42.059 0.034 0.000 1.398 120 L HN 0.053 nan 8.230 nan 0.000 0.412 121 P HA 0.114 nan 4.420 nan 0.000 0.277 121 P C -1.307 176.005 177.300 0.019 0.000 1.240 121 P CA -0.286 62.829 63.100 0.025 0.000 0.798 121 P CB 0.906 32.616 31.700 0.017 0.000 0.979 122 E N 1.699 121.911 120.200 0.021 0.000 2.259 122 E HA 0.219 4.569 4.350 -0.000 0.000 0.281 122 E C -0.812 175.776 176.600 -0.020 0.000 1.037 122 E CA -0.560 55.850 56.400 0.017 0.000 0.854 122 E CB 0.101 29.819 29.700 0.030 0.000 1.051 122 E HN 0.266 nan 8.360 nan 0.000 0.409 123 L N 4.953 126.147 121.223 -0.048 0.000 2.292 123 L HA 0.215 4.555 4.340 -0.000 0.000 0.284 123 L C 0.225 177.007 176.870 -0.146 0.000 1.065 123 L CA -0.547 54.198 54.840 -0.158 0.000 0.806 123 L CB 0.994 42.838 42.059 -0.357 0.000 1.175 123 L HN 0.617 nan 8.230 nan 0.000 0.431 124 D N 1.579 121.919 120.400 -0.100 0.000 2.312 124 D HA 0.095 4.734 4.640 -0.000 0.000 0.244 124 D C 1.456 177.788 176.300 0.054 0.000 1.328 124 D CA 0.129 54.126 54.000 -0.005 0.000 0.965 124 D CB 0.267 41.085 40.800 0.030 0.000 1.140 124 D HN 0.538 nan 8.370 nan 0.000 0.523 125 G N -1.356 107.510 108.800 0.109 0.000 2.547 125 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.221 125 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.221 125 G C 1.372 176.377 174.900 0.175 0.000 1.140 125 G CA 1.203 46.372 45.100 0.114 0.000 0.760 125 G HN 0.614 nan 8.290 nan 0.000 0.583 126 H N 0.515 119.690 119.070 0.176 0.000 2.317 126 H HA 0.271 4.827 4.556 -0.000 0.000 0.304 126 H C 1.503 176.927 175.328 0.159 0.000 1.067 126 H CA 1.350 57.502 56.048 0.172 0.000 1.352 126 H CB 0.186 30.008 29.762 0.098 0.000 1.398 126 H HN 0.528 nan 8.280 nan 0.000 0.510 127 G N -0.217 108.633 108.800 0.083 0.000 2.368 127 G HA2 0.239 4.199 3.960 -0.000 0.000 0.303 127 G HA3 0.239 4.199 3.960 -0.000 0.000 0.303 127 G C -1.398 173.557 174.900 0.092 0.000 1.590 127 G CA -0.384 44.613 45.100 -0.172 0.000 0.938 127 G HN 0.803 nan 8.290 nan 0.000 0.675 128 H N 0.652 119.598 119.070 -0.207 0.000 3.488 128 H HA -0.209 4.346 4.556 -0.000 0.000 0.255 128 H C 0.196 175.473 175.328 -0.084 0.000 0.655 128 H CA 1.256 57.234 56.048 -0.117 0.000 0.763 128 H CB -1.195 28.523 29.762 -0.073 0.000 1.318 128 H HN 1.807 nan 8.280 nan 0.000 0.283 129 N N 1.812 120.347 118.700 -0.276 0.000 2.580 129 N HA -0.220 4.520 4.740 -0.000 0.000 0.301 129 N C 1.293 176.637 175.510 -0.277 0.000 1.276 129 N CA 1.297 54.161 53.050 -0.310 0.000 0.711 129 N CB -0.143 38.095 38.487 -0.415 0.000 0.978 129 N HN 0.802 nan 8.380 nan 0.000 0.538 130 K N 1.859 122.182 120.400 -0.129 0.000 2.025 130 K HA 0.008 4.328 4.320 -0.000 0.000 0.207 130 K C 0.275 176.837 176.600 -0.063 0.000 1.049 130 K CA 0.894 57.137 56.287 -0.074 0.000 0.933 130 K CB 0.221 32.713 32.500 -0.014 0.000 0.714 130 K HN 0.582 nan 8.250 nan 0.000 0.438 131 I N 2.808 123.379 120.570 0.001 0.000 2.304 131 I HA 0.165 4.335 4.170 -0.000 0.000 0.291 131 I C -0.574 175.532 176.117 -0.018 0.000 1.018 131 I CA -0.466 60.882 61.300 0.080 0.000 1.260 131 I CB 1.405 39.574 38.000 0.282 0.000 1.390 131 I HN 0.117 nan 8.210 nan 0.000 0.475 132 K N 7.728 128.019 120.400 -0.181 0.000 2.385 132 K HA 0.552 4.872 4.320 -0.000 0.000 0.248 132 K C -2.639 173.618 176.600 -0.572 0.000 0.955 132 K CA -1.781 54.262 56.287 -0.407 0.000 0.816 132 K CB 2.434 34.712 32.500 -0.370 0.000 1.250 132 K HN 0.230 nan 8.250 nan 0.000 0.434 133 P HA 0.049 nan 4.420 nan 0.000 0.274 133 P C 0.183 177.238 177.300 -0.407 0.000 1.237 133 P CA -0.190 62.371 63.100 -0.898 0.000 0.793 133 P CB 0.762 31.761 31.700 -1.169 0.000 0.977 134 M N 0.706 120.180 119.600 -0.211 0.000 2.374 134 M HA -0.147 4.333 4.480 -0.000 0.000 0.264 134 M C 1.740 177.978 176.300 -0.104 0.000 1.067 134 M CA 1.705 56.938 55.300 -0.112 0.000 1.103 134 M CB -0.308 32.300 32.600 0.014 0.000 1.402 134 M HN 0.228 nan 8.290 nan 0.000 0.444 135 K N 0.367 120.690 120.400 -0.129 0.000 2.044 135 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 135 K C 1.635 178.167 176.600 -0.113 0.000 1.049 135 K CA 1.958 58.180 56.287 -0.107 0.000 0.927 135 K CB -0.328 32.104 32.500 -0.114 0.000 0.713 135 K HN 0.441 nan 8.250 nan 0.000 0.443 136 A N -0.176 122.541 122.820 -0.172 0.000 2.251 136 A HA 0.345 4.665 4.320 -0.000 0.000 0.209 136 A C 0.638 178.139 177.584 -0.138 0.000 1.187 136 A CA 0.354 52.296 52.037 -0.157 0.000 0.823 136 A CB -0.093 18.776 19.000 -0.218 0.000 0.846 136 A HN 0.250 nan 8.150 nan 0.000 0.486 137 A N 0.328 123.061 122.820 -0.146 0.000 2.354 137 A HA 0.557 4.876 4.320 -0.000 0.000 0.281 137 A C 0.999 178.622 177.584 0.065 0.000 1.174 137 A CA 0.166 52.110 52.037 -0.155 0.000 0.828 137 A CB -0.164 18.642 19.000 -0.323 0.000 1.099 137 A HN 1.259 nan 8.150 nan 0.000 0.516 138 A N 2.728 125.616 122.820 0.113 0.000 2.916 138 A HA 0.386 4.706 4.320 -0.000 0.000 0.246 138 A C 1.474 179.183 177.584 0.209 0.000 1.971 138 A CA 0.969 53.103 52.037 0.162 0.000 1.681 138 A CB -1.613 17.477 19.000 0.150 0.000 0.745 138 A HN 2.666 nan 8.150 nan 0.000 0.627 139 G N -1.626 107.287 108.800 0.188 0.000 2.270 139 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.224 139 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.224 139 G C -0.410 174.580 174.900 0.150 0.000 1.079 139 G CA -0.281 44.895 45.100 0.128 0.000 0.807 139 G HN 0.450 nan 8.290 nan 0.000 0.492 140 F N 0.665 120.636 119.950 0.035 0.000 2.444 140 F HA 0.782 5.308 4.527 -0.000 0.000 0.342 140 F C 0.343 176.219 175.800 0.127 0.000 1.121 140 F CA -0.690 57.345 58.000 0.058 0.000 0.997 140 F CB 2.114 41.137 39.000 0.038 0.000 1.130 140 F HN 0.391 nan 8.300 nan 0.000 0.454 141 H N 1.291 120.437 119.070 0.127 0.000 3.136 141 H HA 0.286 4.841 4.556 -0.000 0.000 0.313 141 H C -1.188 174.172 175.328 0.053 0.000 1.103 141 H CA -0.892 55.215 56.048 0.098 0.000 1.437 141 H CB 0.919 30.721 29.762 0.066 0.000 2.063 141 H HN 0.344 nan 8.280 nan 0.000 0.495 142 V N 4.309 124.138 119.914 -0.141 0.000 3.260 142 V HA -0.219 3.901 4.120 -0.000 0.000 0.271 142 V C 0.784 176.741 176.094 -0.227 0.000 1.548 142 V CA 2.121 64.278 62.300 -0.238 0.000 1.514 142 V CB -0.546 31.055 31.823 -0.371 0.000 0.806 142 V HN 0.904 nan 8.190 nan 0.000 0.400 143 S N 1.890 117.526 115.700 -0.107 0.000 2.526 143 S HA 0.631 5.101 4.470 -0.000 0.000 0.220 143 S C 0.364 174.928 174.600 -0.059 0.000 1.017 143 S CA 0.440 58.591 58.200 -0.081 0.000 0.930 143 S CB 1.007 64.173 63.200 -0.057 0.000 0.856 143 S HN 1.495 nan 8.310 nan 0.000 0.497 144 A N 0.308 123.098 122.820 -0.049 0.000 2.590 144 A HA 0.672 4.992 4.320 -0.000 0.000 0.296 144 A C -0.043 177.528 177.584 -0.021 0.000 1.050 144 A CA -0.138 51.880 52.037 -0.032 0.000 0.697 144 A CB 0.328 19.316 19.000 -0.020 0.000 1.277 144 A HN 1.303 nan 8.150 nan 0.000 0.411 145 G N 1.112 109.903 108.800 -0.014 0.000 2.730 145 G HA2 0.255 4.215 3.960 -0.000 0.000 0.686 145 G HA3 0.255 4.215 3.960 -0.000 0.000 0.686 145 G C -0.359 174.541 174.900 -0.001 0.000 1.343 145 G CA -0.215 44.884 45.100 -0.003 0.000 0.826 145 G HN 1.873 nan 8.290 nan 0.000 0.582 146 K N 0.149 120.556 120.400 0.012 0.000 2.350 146 K HA 0.351 4.671 4.320 -0.000 0.000 0.279 146 K C 0.135 176.755 176.600 0.032 0.000 1.027 146 K CA -0.484 55.816 56.287 0.021 0.000 0.969 146 K CB 0.798 33.313 32.500 0.027 0.000 0.954 146 K HN 0.472 nan 8.250 nan 0.000 0.474 147 N N 3.260 121.985 118.700 0.042 0.000 2.420 147 N HA 0.092 4.832 4.740 -0.000 0.000 0.262 147 N C -1.976 173.581 175.510 0.077 0.000 1.144 147 N CA -2.020 51.072 53.050 0.070 0.000 0.952 147 N CB 1.035 39.585 38.487 0.106 0.000 1.081 147 N HN 0.393 nan 8.380 nan 0.000 0.480 148 P HA -0.010 nan 4.420 nan 0.000 0.225 148 P C -0.271 177.081 177.300 0.088 0.000 1.148 148 P CA 0.802 63.953 63.100 0.084 0.000 0.779 148 P CB 0.152 31.907 31.700 0.091 0.000 0.780 149 I N -0.244 120.383 120.570 0.095 0.000 2.452 149 I HA 0.215 4.385 4.170 -0.000 0.000 0.287 149 I C 1.474 177.632 176.117 0.069 0.000 1.079 149 I CA 0.520 61.872 61.300 0.087 0.000 1.387 149 I CB -0.244 37.811 38.000 0.091 0.000 1.404 149 I HN 0.136 nan 8.210 nan 0.000 0.522 150 G N 5.347 114.184 108.800 0.061 0.000 2.175 150 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.244 150 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.244 150 G C 0.048 174.974 174.900 0.044 0.000 0.982 150 G CA -0.563 44.565 45.100 0.047 0.000 0.641 150 G HN 0.478 nan 8.290 nan 0.000 0.527 151 L N 1.143 122.398 121.223 0.055 0.000 2.326 151 L HA 0.408 4.748 4.340 -0.000 0.000 0.278 151 L C -2.064 174.837 176.870 0.051 0.000 1.092 151 L CA -2.088 52.783 54.840 0.052 0.000 0.810 151 L CB 1.203 43.300 42.059 0.062 0.000 1.153 151 L HN -0.125 nan 8.230 nan 0.000 0.439 152 P HA 0.062 nan 4.420 nan 0.000 0.276 152 P C -0.348 176.968 177.300 0.027 0.000 1.264 152 P CA -0.140 62.968 63.100 0.013 0.000 0.769 152 P CB 0.905 32.598 31.700 -0.010 0.000 0.840 153 V N 5.919 125.863 119.914 0.050 0.000 2.508 153 V HA 0.061 4.180 4.120 -0.000 0.000 0.281 153 V C 1.289 177.319 176.094 -0.108 0.000 1.041 153 V CA 0.125 62.520 62.300 0.159 0.000 1.016 153 V CB 0.165 32.146 31.823 0.263 0.000 0.984 153 V HN 0.507 nan 8.190 nan 0.000 0.478 154 R N 3.489 123.744 120.500 -0.408 0.000 1.006 154 R HA 0.574 4.914 4.340 -0.000 0.000 0.064 154 R C 0.492 176.050 176.300 -1.238 0.000 0.561 154 R CA 0.502 56.139 56.100 -0.771 0.000 2.109 154 R CB -0.150 29.891 30.300 -0.432 0.000 0.629 154 R HN 0.804 nan 8.270 nan 0.000 0.779 155 G N -1.232 107.110 108.800 -0.765 0.000 2.815 155 G HA2 0.217 4.177 3.960 -0.000 0.000 0.305 155 G HA3 0.217 4.177 3.960 -0.000 0.000 0.305 155 G C -1.055 173.953 174.900 0.181 0.000 1.277 155 G CA -0.449 44.582 45.100 -0.114 0.000 0.795 155 G HN 0.493 nan 8.290 nan 0.000 0.528 156 C N 1.647 121.056 119.300 0.182 0.000 2.306 156 C HA 0.604 5.064 4.460 -0.000 0.000 0.341 156 C C -0.545 174.490 174.990 0.074 0.000 1.381 156 C CA -0.394 58.706 59.018 0.136 0.000 1.784 156 C CB -2.433 25.375 27.740 0.114 0.000 2.555 156 C HN 0.702 nan 8.230 nan 0.000 0.565 157 D N -2.547 117.882 120.400 0.048 0.000 2.808 157 D HA 0.058 4.697 4.640 -0.000 0.000 0.294 157 D C 0.447 176.738 176.300 -0.015 0.000 1.278 157 D CA -0.912 53.098 54.000 0.017 0.000 0.756 157 D CB 0.091 40.900 40.800 0.015 0.000 1.271 157 D HN -0.164 nan 8.370 nan 0.000 0.425 158 L N -0.648 120.562 121.223 -0.021 0.000 2.051 158 L HA -0.138 4.202 4.340 -0.000 0.000 0.214 158 L C 0.538 177.361 176.870 -0.077 0.000 1.076 158 L CA 1.460 56.276 54.840 -0.040 0.000 0.758 158 L CB -0.224 41.818 42.059 -0.028 0.000 0.890 158 L HN 0.431 nan 8.230 nan 0.000 0.433 159 E N 1.486 121.641 120.200 -0.076 0.000 2.463 159 E HA -0.006 4.344 4.350 -0.000 0.000 0.248 159 E C -0.215 176.281 176.600 -0.173 0.000 1.106 159 E CA 0.176 56.516 56.400 -0.100 0.000 0.946 159 E CB -0.042 29.618 29.700 -0.066 0.000 0.971 159 E HN 0.161 nan 8.360 nan 0.000 0.478 160 I N 2.345 122.816 120.570 -0.166 0.000 2.664 160 I HA -0.113 4.057 4.170 -0.000 0.000 0.284 160 I C 1.426 177.403 176.117 -0.233 0.000 1.154 160 I CA 0.514 61.694 61.300 -0.200 0.000 1.402 160 I CB 0.637 38.562 38.000 -0.126 0.000 1.395 160 I HN 0.459 nan 8.210 nan 0.000 0.545 161 A N 4.548 127.155 122.820 -0.356 0.000 2.147 161 A HA 0.634 4.954 4.320 -0.000 0.000 0.211 161 A C 1.156 178.511 177.584 -0.382 0.000 1.160 161 A CA 0.946 52.681 52.037 -0.505 0.000 0.781 161 A CB -0.226 18.082 19.000 -1.153 0.000 0.842 161 A HN 0.881 nan 8.150 nan 0.000 0.475 162 G N -1.368 107.299 108.800 -0.223 0.000 2.360 162 G HA2 0.435 4.394 3.960 -0.000 0.000 0.276 162 G HA3 0.435 4.394 3.960 -0.000 0.000 0.276 162 G C -1.823 173.055 174.900 -0.037 0.000 1.256 162 G CA -0.361 44.672 45.100 -0.113 0.000 0.890 162 G HN 0.247 nan 8.290 nan 0.000 0.486 163 K N -0.499 119.906 120.400 0.008 0.000 2.464 163 K HA 0.667 4.987 4.320 -0.000 0.000 0.253 163 K C -0.644 175.994 176.600 0.063 0.000 0.933 163 K CA -0.551 55.755 56.287 0.032 0.000 0.801 163 K CB 2.260 34.773 32.500 0.021 0.000 1.271 163 K HN 0.524 nan 8.250 nan 0.000 0.430 164 V N 4.684 124.645 119.914 0.077 0.000 2.427 164 V HA 0.097 4.217 4.120 -0.000 0.000 0.268 164 V C 0.743 176.888 176.094 0.085 0.000 1.046 164 V CA -0.224 62.135 62.300 0.097 0.000 0.970 164 V CB 1.062 32.948 31.823 0.105 0.000 1.001 164 V HN 0.673 nan 8.190 nan 0.000 0.476 165 V N 3.215 123.185 119.914 0.093 0.000 3.263 165 V HA 0.198 4.318 4.120 -0.000 0.000 0.248 165 V C 0.379 176.531 176.094 0.097 0.000 1.145 165 V CA 1.038 63.387 62.300 0.081 0.000 1.107 165 V CB 0.440 32.308 31.823 0.074 0.000 0.797 165 V HN 0.997 nan 8.190 nan 0.000 0.467 166 D N -2.160 118.324 120.400 0.140 0.000 2.639 166 D HA 0.442 5.082 4.640 -0.000 0.000 0.271 166 D C -1.389 175.044 176.300 0.222 0.000 1.254 166 D CA -0.425 53.667 54.000 0.154 0.000 0.810 166 D CB 1.789 42.673 40.800 0.139 0.000 1.351 166 D HN -0.038 nan 8.370 nan 0.000 0.427 167 I N 1.341 122.038 120.570 0.212 0.000 2.404 167 I HA 0.371 4.541 4.170 -0.000 0.000 0.293 167 I C -0.720 175.590 176.117 0.322 0.000 0.992 167 I CA -0.774 60.677 61.300 0.252 0.000 1.149 167 I CB 1.344 39.453 38.000 0.180 0.000 1.315 167 I HN 0.250 nan 8.210 nan 0.000 0.446 168 W N 5.927 127.279 121.300 0.086 0.000 2.335 168 W HA 0.484 5.144 4.660 -0.000 0.000 0.307 168 W C -0.466 176.088 176.519 0.059 0.000 1.117 168 W CA -0.542 56.837 57.345 0.056 0.000 1.228 168 W CB 1.169 30.677 29.460 0.080 0.000 1.240 168 W HN 0.012 nan 8.180 nan 0.000 0.468 169 V N 4.302 124.269 119.914 0.089 0.000 2.427 169 V HA 0.105 4.225 4.120 -0.000 0.000 0.286 169 V C 0.001 176.066 176.094 -0.048 0.000 1.034 169 V CA -0.890 61.406 62.300 -0.007 0.000 0.893 169 V CB 1.624 33.338 31.823 -0.181 0.000 0.982 169 V HN 0.325 nan 8.190 nan 0.000 0.452 170 D N 3.828 124.238 120.400 0.016 0.000 2.344 170 D HA 0.135 4.775 4.640 -0.000 0.000 0.253 170 D C 0.783 177.069 176.300 -0.023 0.000 1.255 170 D CA -0.102 53.905 54.000 0.011 0.000 0.894 170 D CB 1.184 42.012 40.800 0.045 0.000 1.067 170 D HN 0.309 nan 8.370 nan 0.000 0.492 171 I N 7.211 127.717 120.570 -0.106 0.000 2.090 171 I HA -0.156 4.013 4.170 -0.000 0.000 0.236 171 I C -0.492 175.717 176.117 0.153 0.000 1.064 171 I CA 0.989 62.252 61.300 -0.061 0.000 1.324 171 I CB -1.209 36.709 38.000 -0.137 0.000 1.044 171 I HN 0.486 nan 8.210 nan 0.000 0.399 172 P HA -0.182 nan 4.420 nan 0.000 0.217 172 P C 1.325 178.689 177.300 0.108 0.000 1.150 172 P CA 1.523 64.692 63.100 0.116 0.000 0.832 172 P CB 0.006 31.754 31.700 0.081 0.000 0.787 173 E N -0.525 119.730 120.200 0.091 0.000 2.442 173 E HA -0.010 4.339 4.350 -0.000 0.000 0.195 173 E C 0.203 176.867 176.600 0.107 0.000 1.030 173 E CA 0.110 56.556 56.400 0.078 0.000 0.869 173 E CB -0.148 29.583 29.700 0.052 0.000 0.857 173 E HN 0.314 nan 8.360 nan 0.000 0.505 174 Q N -0.019 119.890 119.800 0.180 0.000 2.455 174 Q HA -0.203 4.137 4.340 -0.000 0.000 0.343 174 Q C -0.149 175.968 176.000 0.196 0.000 1.458 174 Q CA 0.736 56.709 55.803 0.284 0.000 0.923 174 Q CB -1.728 27.127 28.738 0.195 0.000 1.149 174 Q HN 0.300 nan 8.270 nan 0.000 0.357 175 M N -2.167 117.524 119.600 0.152 0.000 2.470 175 M HA 0.748 5.228 4.480 -0.000 0.000 0.285 175 M C -1.095 175.258 176.300 0.090 0.000 1.213 175 M CA -0.508 54.853 55.300 0.102 0.000 0.901 175 M CB 1.888 34.522 32.600 0.057 0.000 1.718 175 M HN 0.108 nan 8.290 nan 0.000 0.469 176 A N 3.698 126.567 122.820 0.082 0.000 2.545 176 A HA 0.332 4.652 4.320 -0.000 0.000 0.297 176 A C 0.749 178.358 177.584 0.042 0.000 1.340 176 A CA -0.435 51.653 52.037 0.085 0.000 1.016 176 A CB -0.203 18.845 19.000 0.080 0.000 1.122 176 A HN 0.922 nan 8.150 nan 0.000 0.537 177 R N 1.611 122.145 120.500 0.057 0.000 2.052 177 R HA 0.110 4.449 4.340 -0.000 0.000 0.226 177 R C -0.333 175.850 176.300 -0.196 0.000 1.145 177 R CA 1.263 57.312 56.100 -0.085 0.000 0.952 177 R CB -0.243 30.051 30.300 -0.010 0.000 0.847 177 R HN 0.656 nan 8.270 nan 0.000 0.431 178 F N -0.531 119.451 119.950 0.054 0.000 2.631 178 F HA 0.502 5.029 4.527 -0.000 0.000 0.328 178 F C -0.131 175.694 175.800 0.042 0.000 1.067 178 F CA -0.970 57.024 58.000 -0.009 0.000 0.969 178 F CB 1.268 40.179 39.000 -0.149 0.000 1.332 178 F HN -0.260 nan 8.300 nan 0.000 0.490 179 L N 1.203 122.569 121.223 0.238 0.000 2.376 179 L HA 0.413 4.753 4.340 -0.000 0.000 0.275 179 L C -0.658 176.278 176.870 0.111 0.000 0.987 179 L CA -0.634 54.312 54.840 0.178 0.000 0.828 179 L CB 1.949 44.091 42.059 0.138 0.000 1.249 179 L HN 0.617 nan 8.230 nan 0.000 0.409 180 E N 2.542 122.828 120.200 0.143 0.000 2.289 180 E HA 0.406 4.756 4.350 -0.000 0.000 0.278 180 E C -1.401 175.265 176.600 0.109 0.000 1.032 180 E CA -0.442 56.012 56.400 0.089 0.000 0.854 180 E CB 1.526 31.400 29.700 0.290 0.000 1.046 180 E HN 0.303 nan 8.360 nan 0.000 0.409 181 V N 5.434 125.400 119.914 0.087 0.000 2.409 181 V HA 0.107 4.227 4.120 -0.000 0.000 0.290 181 V C -0.415 175.730 176.094 0.085 0.000 1.017 181 V CA -0.672 61.695 62.300 0.113 0.000 0.841 181 V CB 1.556 33.493 31.823 0.189 0.000 1.003 181 V HN 0.747 nan 8.190 nan 0.000 0.426 182 E N 5.085 125.324 120.200 0.065 0.000 1.996 182 E HA 0.224 4.573 4.350 -0.000 0.000 0.280 182 E C -0.530 176.083 176.600 0.022 0.000 1.092 182 E CA -0.685 55.740 56.400 0.041 0.000 0.862 182 E CB 1.033 30.754 29.700 0.034 0.000 1.066 182 E HN 0.572 nan 8.360 nan 0.000 0.396 183 L N 4.404 125.640 121.223 0.022 0.000 2.439 183 L HA 0.170 4.510 4.340 -0.000 0.000 0.269 183 L C -0.113 176.743 176.870 -0.022 0.000 1.179 183 L CA -0.059 54.774 54.840 -0.011 0.000 0.828 183 L CB 0.751 42.827 42.059 0.028 0.000 1.106 183 L HN 0.289 nan 8.230 nan 0.000 0.467 184 K N 3.262 123.635 120.400 -0.045 0.000 2.294 184 K HA 0.195 4.515 4.320 -0.000 0.000 0.288 184 K C -0.204 176.382 176.600 -0.023 0.000 1.072 184 K CA 0.984 57.251 56.287 -0.034 0.000 0.960 184 K CB -0.229 32.244 32.500 -0.045 0.000 1.043 184 K HN 0.785 nan 8.250 nan 0.000 0.455 185 D N 2.175 122.567 120.400 -0.013 0.000 2.775 185 D HA -0.050 4.590 4.640 -0.000 0.000 0.693 185 D C 0.791 177.088 176.300 -0.004 0.000 0.434 185 D CA 1.186 55.181 54.000 -0.008 0.000 1.178 185 D CB -0.702 40.095 40.800 -0.004 0.000 1.270 185 D HN 0.518 nan 8.370 nan 0.000 0.310 186 G N 0.314 109.113 108.800 -0.002 0.000 2.217 186 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.246 186 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.246 186 G C 0.304 175.207 174.900 0.006 0.000 0.990 186 G CA 0.581 45.682 45.100 0.002 0.000 0.627 186 G HN 0.582 nan 8.290 nan 0.000 0.522 187 S N 0.386 116.089 115.700 0.005 0.000 2.565 187 S HA 0.620 5.089 4.470 -0.000 0.000 0.274 187 S C 0.210 174.819 174.600 0.015 0.000 1.309 187 S CA 0.476 58.679 58.200 0.005 0.000 1.043 187 S CB 1.850 65.049 63.200 -0.002 0.000 0.939 187 S HN 0.465 nan 8.310 nan 0.000 0.504 188 T N 2.729 117.290 114.554 0.011 0.000 2.888 188 T HA 0.670 5.019 4.350 -0.000 0.000 0.284 188 T C -0.626 174.062 174.700 -0.020 0.000 1.017 188 T CA -0.860 61.251 62.100 0.018 0.000 1.022 188 T CB 0.459 69.352 68.868 0.041 0.000 1.013 188 T HN 0.757 nan 8.240 nan 0.000 0.465 189 R N 2.505 122.988 120.500 -0.028 0.000 2.752 189 R HA 0.553 4.893 4.340 -0.000 0.000 0.271 189 R C -1.593 174.618 176.300 -0.148 0.000 1.026 189 R CA -1.117 54.918 56.100 -0.109 0.000 0.901 189 R CB 1.072 31.332 30.300 -0.066 0.000 1.243 189 R HN 0.392 nan 8.270 nan 0.000 0.463 190 L N 2.216 123.275 121.223 -0.275 0.000 2.272 190 L HA 0.342 4.681 4.340 -0.000 0.000 0.284 190 L C -0.730 176.145 176.870 0.008 0.000 1.045 190 L CA -1.073 53.587 54.840 -0.299 0.000 0.842 190 L CB 0.956 42.490 42.059 -0.874 0.000 1.224 190 L HN 0.288 nan 8.230 nan 0.000 0.430 191 L N 6.683 127.952 121.223 0.076 0.000 2.360 191 L HA 0.301 4.641 4.340 -0.000 0.000 0.276 191 L C -1.806 175.147 176.870 0.139 0.000 1.121 191 L CA -1.628 53.256 54.840 0.073 0.000 0.845 191 L CB 0.245 42.326 42.059 0.036 0.000 1.143 191 L HN 0.308 nan 8.230 nan 0.000 0.452 192 P HA 0.032 nan 4.420 nan 0.000 0.271 192 P C 0.928 178.135 177.300 -0.155 0.000 1.233 192 P CA -0.307 62.663 63.100 -0.217 0.000 0.764 192 P CB 0.799 32.343 31.700 -0.260 0.000 0.825 193 M N 2.701 122.206 119.600 -0.159 0.000 2.103 193 M HA -0.218 4.262 4.480 -0.000 0.000 0.255 193 M C 1.813 178.067 176.300 -0.078 0.000 1.074 193 M CA 2.136 57.388 55.300 -0.080 0.000 1.090 193 M CB -0.970 31.589 32.600 -0.068 0.000 1.325 193 M HN 0.487 nan 8.290 nan 0.000 0.403 194 Q N -1.022 118.714 119.800 -0.107 0.000 2.594 194 Q HA -0.114 4.225 4.340 -0.000 0.000 0.219 194 Q C 0.626 176.577 176.000 -0.081 0.000 0.980 194 Q CA 0.867 56.619 55.803 -0.086 0.000 0.962 194 Q CB -0.517 28.163 28.738 -0.097 0.000 0.987 194 Q HN 0.427 nan 8.270 nan 0.000 0.553 195 M N 0.234 119.783 119.600 -0.084 0.000 2.687 195 M HA 0.199 4.679 4.480 -0.000 0.000 0.413 195 M C -1.310 174.934 176.300 -0.094 0.000 1.216 195 M CA -0.258 54.989 55.300 -0.087 0.000 0.871 195 M CB 1.756 34.297 32.600 -0.097 0.000 1.481 195 M HN -0.030 nan 8.290 nan 0.000 0.521 196 V N -0.506 119.367 119.914 -0.070 0.000 2.760 196 V HA 0.654 4.774 4.120 -0.000 0.000 0.309 196 V C -0.657 175.423 176.094 -0.024 0.000 1.077 196 V CA -1.051 61.211 62.300 -0.063 0.000 0.910 196 V CB 2.076 33.882 31.823 -0.028 0.000 1.008 196 V HN 0.050 nan 8.190 nan 0.000 0.424 197 K N 2.984 123.383 120.400 -0.003 0.000 2.316 197 K HA 0.561 4.881 4.320 -0.000 0.000 0.267 197 K C -0.900 175.725 176.600 0.042 0.000 1.025 197 K CA -0.461 55.837 56.287 0.019 0.000 0.896 197 K CB 1.205 33.718 32.500 0.023 0.000 1.124 197 K HN 0.566 nan 8.250 nan 0.000 0.451 198 V N 5.457 125.394 119.914 0.038 0.000 2.446 198 V HA 0.144 4.264 4.120 -0.000 0.000 0.276 198 V C 0.315 176.436 176.094 0.044 0.000 1.030 198 V CA -0.026 62.303 62.300 0.048 0.000 1.033 198 V CB 0.769 32.618 31.823 0.042 0.000 0.993 198 V HN 0.687 nan 8.190 nan 0.000 0.477 199 Q N 2.710 122.540 119.800 0.050 0.000 2.416 199 Q HA 0.335 4.675 4.340 -0.000 0.000 0.279 199 Q C 1.023 177.045 176.000 0.037 0.000 1.101 199 Q CA -0.259 55.569 55.803 0.041 0.000 0.830 199 Q CB 2.267 31.033 28.738 0.046 0.000 1.402 199 Q HN 0.773 nan 8.270 nan 0.000 0.445 200 S N 0.788 116.506 115.700 0.030 0.000 2.571 200 S HA -0.100 4.370 4.470 -0.000 0.000 0.245 200 S C 0.729 175.345 174.600 0.027 0.000 0.976 200 S CA 1.449 59.665 58.200 0.026 0.000 0.954 200 S CB -0.384 62.828 63.200 0.021 0.000 0.756 200 S HN 0.729 nan 8.310 nan 0.000 0.535 201 N N -0.644 118.073 118.700 0.030 0.000 2.056 201 N HA 0.045 4.784 4.740 -0.000 0.000 0.291 201 N C 0.379 175.906 175.510 0.028 0.000 1.096 201 N CA -0.377 52.688 53.050 0.025 0.000 0.725 201 N CB 0.389 38.887 38.487 0.018 0.000 1.802 201 N HN 0.190 nan 8.380 nan 0.000 0.682 202 R N 0.613 121.133 120.500 0.035 0.000 2.596 202 R HA 0.720 5.060 4.340 -0.000 0.000 0.216 202 R C -0.718 175.623 176.300 0.069 0.000 1.348 202 R CA -0.668 55.458 56.100 0.042 0.000 1.009 202 R CB 0.958 31.283 30.300 0.042 0.000 1.947 202 R HN -0.023 nan 8.270 nan 0.000 0.526 203 V N 0.574 120.554 119.914 0.110 0.000 2.859 203 V HA 0.293 4.412 4.120 -0.000 0.000 0.276 203 V C -2.209 174.034 176.094 0.247 0.000 1.496 203 V CA -0.498 61.882 62.300 0.135 0.000 0.929 203 V CB 1.566 33.458 31.823 0.115 0.000 1.147 203 V HN 0.803 nan 8.190 nan 0.000 0.449 204 H N 3.098 122.208 119.070 0.066 0.000 3.085 204 H HA 0.495 5.051 4.556 -0.000 0.000 0.356 204 H C -0.898 174.480 175.328 0.084 0.000 1.178 204 H CA 0.293 56.395 56.048 0.091 0.000 1.214 204 H CB 2.252 32.067 29.762 0.088 0.000 1.881 204 H HN 0.758 nan 8.280 nan 0.000 0.538 205 V N 4.282 123.625 119.914 -0.951 0.000 2.054 205 V HA 0.153 4.273 4.120 -0.000 0.000 0.243 205 V C -0.624 175.186 176.094 -0.474 0.000 1.480 205 V CA -0.167 61.775 62.300 -0.597 0.000 1.440 205 V CB -1.362 30.193 31.823 -0.446 0.000 1.489 205 V HN 0.644 nan 8.190 nan 0.000 0.502 206 N N 5.166 123.800 118.700 -0.110 0.000 2.605 206 N HA 0.591 5.331 4.740 -0.000 0.000 0.258 206 N C 0.534 176.052 175.510 0.012 0.000 1.156 206 N CA 0.592 53.713 53.050 0.119 0.000 1.008 206 N CB 1.229 39.803 38.487 0.146 0.000 1.354 206 N HN 0.734 nan 8.380 nan 0.000 0.509 207 A N 0.690 123.506 122.820 -0.007 0.000 2.509 207 A HA 0.124 4.444 4.320 -0.000 0.000 0.157 207 A C -0.825 176.725 177.584 -0.058 0.000 1.886 207 A CA -0.134 51.874 52.037 -0.048 0.000 1.223 207 A CB 0.246 19.192 19.000 -0.091 0.000 1.330 207 A HN 0.321 nan 8.150 nan 0.000 0.381 208 L N 1.105 122.310 121.223 -0.030 0.000 2.439 208 L HA 0.535 4.875 4.340 -0.000 0.000 0.270 208 L C 1.542 178.528 176.870 0.193 0.000 0.972 208 L CA 0.539 55.364 54.840 -0.026 0.000 0.836 208 L CB 1.364 43.277 42.059 -0.244 0.000 1.255 208 L HN 0.481 nan 8.230 nan 0.000 0.404 209 S N 2.990 118.790 115.700 0.167 0.000 2.433 209 S HA -0.319 4.151 4.470 -0.000 0.000 0.276 209 S C 1.147 175.907 174.600 0.265 0.000 1.122 209 S CA 2.731 61.048 58.200 0.195 0.000 1.277 209 S CB -0.616 62.670 63.200 0.143 0.000 1.198 209 S HN 1.574 nan 8.310 nan 0.000 0.440 210 S N 0.445 116.377 115.700 0.386 0.000 2.451 210 S HA -0.268 4.202 4.470 -0.000 0.000 0.243 210 S C 1.027 175.761 174.600 0.224 0.000 0.688 210 S CA 1.202 59.556 58.200 0.256 0.000 0.907 210 S CB -1.991 61.231 63.200 0.036 0.000 0.707 210 S HN 0.705 nan 8.310 nan 0.000 0.492 211 D N 2.023 122.515 120.400 0.153 0.000 2.242 211 D HA -0.165 4.475 4.640 -0.000 0.000 0.190 211 D C 0.723 177.116 176.300 0.156 0.000 1.012 211 D CA 2.209 56.279 54.000 0.118 0.000 0.875 211 D CB -0.189 40.666 40.800 0.092 0.000 0.922 211 D HN 0.431 nan 8.370 nan 0.000 0.448 212 L N 0.008 121.360 121.223 0.216 0.000 2.594 212 L HA 0.320 4.660 4.340 -0.000 0.000 0.245 212 L C -0.305 176.772 176.870 0.345 0.000 1.460 212 L CA -0.352 54.634 54.840 0.242 0.000 0.865 212 L CB 0.692 42.862 42.059 0.186 0.000 1.131 212 L HN 0.068 nan 8.230 nan 0.000 0.506 213 F N 0.675 120.714 119.950 0.149 0.000 2.188 213 F HA 0.082 4.608 4.527 -0.000 0.000 0.289 213 F C 2.342 178.202 175.800 0.099 0.000 1.082 213 F CA 1.416 59.508 58.000 0.153 0.000 1.282 213 F CB 0.089 39.153 39.000 0.106 0.000 1.060 213 F HN 0.418 nan 8.300 nan 0.000 0.493 214 A N 0.275 123.261 122.820 0.277 0.000 1.954 214 A HA -0.287 4.033 4.320 -0.000 0.000 0.222 214 A C 2.338 179.921 177.584 -0.002 0.000 1.199 214 A CA 2.047 54.153 52.037 0.114 0.000 0.657 214 A CB -1.846 17.203 19.000 0.082 0.000 0.823 214 A HN 0.450 nan 8.150 nan 0.000 0.463 215 G N -0.987 107.806 108.800 -0.011 0.000 2.708 215 G HA2 0.212 4.171 3.960 -0.000 0.000 0.210 215 G HA3 0.212 4.171 3.960 -0.000 0.000 0.210 215 G C 0.533 174.982 174.900 -0.750 0.000 1.141 215 G CA -0.046 44.912 45.100 -0.237 0.000 0.788 215 G HN 0.531 nan 8.290 nan 0.000 0.531 216 I N 1.453 121.674 120.570 -0.581 0.000 2.668 216 I HA 0.064 4.233 4.170 -0.000 0.000 0.285 216 I C -1.834 174.004 176.117 -0.466 0.000 1.168 216 I CA -1.565 59.356 61.300 -0.631 0.000 1.424 216 I CB 0.883 38.746 38.000 -0.229 0.000 1.377 216 I HN -0.093 nan 8.210 nan 0.000 0.560 217 P HA -0.044 nan 4.420 nan 0.000 0.258 217 P C -0.527 176.616 177.300 -0.262 0.000 1.172 217 P CA 0.256 63.155 63.100 -0.335 0.000 0.762 217 P CB 0.128 31.621 31.700 -0.345 0.000 0.764 218 T N 3.296 117.719 114.554 -0.218 0.000 2.898 218 T HA 0.334 4.684 4.350 -0.000 0.000 0.301 218 T C 0.677 175.278 174.700 -0.166 0.000 1.049 218 T CA -0.525 61.472 62.100 -0.172 0.000 1.095 218 T CB 0.372 69.163 68.868 -0.128 0.000 0.976 218 T HN 0.144 nan 8.240 nan 0.000 0.539 219 I N 1.639 122.120 120.570 -0.148 0.000 2.396 219 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 219 I C 1.568 177.643 176.117 -0.071 0.000 0.999 219 I CA -0.702 60.522 61.300 -0.127 0.000 1.310 219 I CB 1.187 39.108 38.000 -0.131 0.000 1.404 219 I HN 0.705 nan 8.210 nan 0.000 0.496 220 K N 2.526 122.890 120.400 -0.059 0.000 2.007 220 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 220 K C 0.794 177.387 176.600 -0.011 0.000 1.047 220 K CA 0.936 57.201 56.287 -0.037 0.000 0.937 220 K CB 0.182 32.660 32.500 -0.037 0.000 0.718 220 K HN 0.589 nan 8.250 nan 0.000 0.438 221 S N 0.795 116.502 115.700 0.010 0.000 2.474 221 S HA 0.275 4.745 4.470 -0.000 0.000 0.321 221 S C -2.084 172.560 174.600 0.073 0.000 1.080 221 S CA -1.851 56.365 58.200 0.027 0.000 1.106 221 S CB 1.518 64.732 63.200 0.023 0.000 0.984 221 S HN 0.100 nan 8.310 nan 0.000 0.464 222 P HA -0.057 nan 4.420 nan 0.000 0.234 222 P C 0.741 178.159 177.300 0.196 0.000 1.162 222 P CA 0.937 64.124 63.100 0.145 0.000 0.759 222 P CB -0.285 31.463 31.700 0.081 0.000 0.813 223 T N -4.435 110.148 114.554 0.048 0.000 3.040 223 T HA 0.190 4.539 4.350 -0.000 0.000 0.266 223 T C 0.338 174.888 174.700 -0.250 0.000 1.005 223 T CA -0.360 61.605 62.100 -0.225 0.000 0.906 223 T CB 0.280 69.033 68.868 -0.193 0.000 1.082 223 T HN 0.153 nan 8.240 nan 0.000 0.531 224 E N 1.787 122.040 120.200 0.088 0.000 2.265 224 E HA 0.477 4.827 4.350 -0.000 0.000 0.262 224 E C -1.153 175.591 176.600 0.240 0.000 0.889 224 E CA -0.841 55.625 56.400 0.111 0.000 0.789 224 E CB 2.251 31.969 29.700 0.030 0.000 1.221 224 E HN 0.201 nan 8.360 nan 0.000 0.414 225 V N 1.840 121.930 119.914 0.295 0.000 2.539 225 V HA 0.522 4.641 4.120 -0.000 0.000 0.292 225 V C 0.334 176.455 176.094 0.046 0.000 1.045 225 V CA -0.672 61.676 62.300 0.080 0.000 0.945 225 V CB 1.407 33.179 31.823 -0.085 0.000 0.993 225 V HN 0.637 nan 8.190 nan 0.000 0.464 226 T N 4.264 118.818 114.554 0.001 0.000 2.859 226 T HA 0.413 4.763 4.350 -0.000 0.000 0.281 226 T C 1.006 175.716 174.700 0.016 0.000 1.005 226 T CA -0.456 61.650 62.100 0.011 0.000 1.025 226 T CB 1.317 70.184 68.868 -0.003 0.000 0.977 226 T HN 0.516 nan 8.240 nan 0.000 0.458 227 L N 3.382 124.627 121.223 0.038 0.000 1.997 227 L HA -0.161 4.179 4.340 -0.000 0.000 0.227 227 L C 2.429 179.329 176.870 0.050 0.000 1.087 227 L CA 1.781 56.653 54.840 0.053 0.000 0.797 227 L CB -1.467 40.624 42.059 0.054 0.000 0.902 227 L HN 0.684 nan 8.230 nan 0.000 0.441 228 L N -0.537 120.710 121.223 0.040 0.000 2.013 228 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 228 L C 2.589 179.442 176.870 -0.029 0.000 1.073 228 L CA 1.593 56.455 54.840 0.037 0.000 0.753 228 L CB -0.244 41.831 42.059 0.027 0.000 0.890 228 L HN 0.394 nan 8.230 nan 0.000 0.432 229 E N -0.618 119.545 120.200 -0.062 0.000 2.058 229 E HA -0.298 4.052 4.350 -0.000 0.000 0.194 229 E C 2.085 178.625 176.600 -0.101 0.000 0.997 229 E CA 1.578 57.905 56.400 -0.123 0.000 0.801 229 E CB -0.198 29.421 29.700 -0.135 0.000 0.746 229 E HN 0.596 nan 8.360 nan 0.000 0.450 230 E N 0.599 120.780 120.200 -0.032 0.000 2.051 230 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 230 E C 1.770 178.437 176.600 0.112 0.000 0.991 230 E CA 1.286 57.728 56.400 0.071 0.000 0.799 230 E CB 0.022 29.810 29.700 0.146 0.000 0.748 230 E HN 0.095 nan 8.360 nan 0.000 0.449 231 D N 0.038 120.494 120.400 0.093 0.000 2.178 231 D HA -0.100 4.540 4.640 -0.000 0.000 0.202 231 D C 1.712 178.100 176.300 0.147 0.000 0.974 231 D CA 0.989 55.067 54.000 0.130 0.000 0.841 231 D CB 0.169 41.062 40.800 0.156 0.000 0.953 231 D HN -0.018 nan 8.370 nan 0.000 0.478 232 K N -0.396 120.028 120.400 0.040 0.000 2.097 232 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 232 K C 2.095 178.699 176.600 0.006 0.000 1.050 232 K CA 0.700 56.952 56.287 -0.058 0.000 0.938 232 K CB 0.068 32.355 32.500 -0.355 0.000 0.718 232 K HN 0.241 nan 8.250 nan 0.000 0.442 233 I N 0.436 121.004 120.570 -0.002 0.000 2.162 233 I HA -0.331 3.839 4.170 -0.000 0.000 0.238 233 I C 2.399 178.590 176.117 0.123 0.000 1.076 233 I CA 0.872 62.190 61.300 0.030 0.000 1.353 233 I CB -0.427 37.564 38.000 -0.014 0.000 1.063 233 I HN 0.232 nan 8.210 nan 0.000 0.408 234 C N 1.162 120.543 119.300 0.135 0.000 2.398 234 C HA -0.168 4.292 4.460 -0.000 0.000 0.276 234 C C 2.978 178.026 174.990 0.095 0.000 1.222 234 C CA 1.076 60.150 59.018 0.094 0.000 1.746 234 C CB -1.922 25.858 27.740 0.067 0.000 2.039 234 C HN 0.706 nan 8.230 nan 0.000 0.470 235 G N -1.157 107.727 108.800 0.141 0.000 2.480 235 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.216 235 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.216 235 G C 1.417 176.424 174.900 0.179 0.000 1.200 235 G CA 1.189 46.389 45.100 0.167 0.000 0.782 235 G HN 0.603 nan 8.290 nan 0.000 0.554 236 Y N 1.226 121.576 120.300 0.083 0.000 2.165 236 Y HA -0.166 4.383 4.550 -0.000 0.000 0.286 236 Y C 2.835 178.746 175.900 0.018 0.000 1.155 236 Y CA 1.814 59.950 58.100 0.060 0.000 1.164 236 Y CB -0.235 38.230 38.460 0.008 0.000 0.978 236 Y HN 0.045 nan 8.280 nan 0.000 0.513 237 V N 0.489 120.462 119.914 0.099 0.000 2.343 237 V HA -0.331 3.788 4.120 -0.000 0.000 0.247 237 V C 2.717 178.744 176.094 -0.112 0.000 1.051 237 V CA 1.745 64.018 62.300 -0.044 0.000 1.036 237 V CB -1.660 30.155 31.823 -0.014 0.000 0.654 237 V HN 0.579 nan 8.190 nan 0.000 0.451 238 A N 0.824 123.609 122.820 -0.058 0.000 1.908 238 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 238 A C 2.375 179.898 177.584 -0.101 0.000 1.181 238 A CA 1.997 53.993 52.037 -0.068 0.000 0.627 238 A CB -1.269 17.711 19.000 -0.033 0.000 0.818 238 A HN 0.570 nan 8.150 nan 0.000 0.445 239 G N -0.910 107.835 108.800 -0.092 0.000 2.535 239 G HA2 0.084 4.044 3.960 -0.000 0.000 0.218 239 G HA3 0.084 4.044 3.960 -0.000 0.000 0.218 239 G C 1.326 176.173 174.900 -0.088 0.000 1.122 239 G CA 1.102 46.158 45.100 -0.072 0.000 0.769 239 G HN 0.719 nan 8.290 nan 0.000 0.549 240 G N 0.514 109.226 108.800 -0.147 0.000 2.432 240 G HA2 -0.000 3.959 3.960 -0.000 0.000 0.219 240 G HA3 -0.000 3.959 3.960 -0.000 0.000 0.219 240 G C 0.788 175.640 174.900 -0.081 0.000 1.135 240 G CA -0.091 44.941 45.100 -0.112 0.000 0.767 240 G HN 0.419 nan 8.290 nan 0.000 0.550 241 L N 0.522 121.679 121.223 -0.110 0.000 2.410 241 L HA 0.292 4.631 4.340 -0.000 0.000 0.273 241 L C 1.103 177.872 176.870 -0.169 0.000 1.152 241 L CA 0.068 54.842 54.840 -0.110 0.000 0.855 241 L CB 1.214 43.208 42.059 -0.108 0.000 1.129 241 L HN 0.370 nan 8.230 nan 0.000 0.463 242 M N 1.904 121.419 119.600 -0.142 0.000 7.318 242 M HA -0.400 4.080 4.480 -0.000 0.000 0.145 242 M C 0.784 177.020 176.300 -0.107 0.000 0.480 242 M CA 1.871 57.058 55.300 -0.188 0.000 1.311 242 M CB -0.947 31.419 32.600 -0.390 0.000 0.422 242 M HN 0.557 nan 8.290 nan 0.000 0.257 243 Y N 0.811 121.081 120.300 -0.050 0.000 2.333 243 Y HA 0.281 4.830 4.550 -0.001 0.000 0.290 243 Y C 1.717 177.591 175.900 -0.044 0.000 1.144 243 Y CA 1.245 59.316 58.100 -0.048 0.000 1.228 243 Y CB -0.730 37.690 38.460 -0.066 0.000 0.985 243 Y HN 0.485 nan 8.280 nan 0.000 0.542 244 A N 0.604 123.476 122.820 0.087 0.000 2.666 244 A HA 0.512 4.832 4.320 -0.000 0.000 0.301 244 A C 1.749 179.360 177.584 0.045 0.000 1.470 244 A CA 0.337 52.408 52.037 0.056 0.000 1.159 244 A CB -0.575 18.445 19.000 0.033 0.000 1.116 244 A HN 0.389 nan 8.150 nan 0.000 0.548 245 A N 4.297 127.149 122.820 0.054 0.000 2.159 245 A HA -0.132 4.188 4.320 -0.000 0.000 0.222 245 A C 0.163 177.763 177.584 0.027 0.000 1.163 245 A CA 1.961 54.021 52.037 0.040 0.000 0.664 245 A CB -1.327 17.697 19.000 0.040 0.000 0.803 245 A HN 0.631 nan 8.150 nan 0.000 0.470 246 P HA -0.165 nan 4.420 nan 0.000 0.214 246 P C 0.643 177.952 177.300 0.016 0.000 1.169 246 P CA 1.220 64.335 63.100 0.025 0.000 0.908 246 P CB -0.053 31.667 31.700 0.034 0.000 0.791 247 K N 1.162 121.570 120.400 0.013 0.000 1.981 247 K HA 0.017 4.337 4.320 -0.000 0.000 0.220 247 K C 0.344 176.936 176.600 -0.013 0.000 1.176 247 K CA 0.512 56.798 56.287 -0.002 0.000 1.181 247 K CB -0.748 31.745 32.500 -0.012 0.000 1.218 247 K HN 0.132 nan 8.250 nan 0.000 0.260 248 R N 0.000 120.495 120.500 -0.008 0.000 2.786 248 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 248 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 248 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 248 R HN 0.000 nan 8.270 nan 0.000 0.535