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 1ax0_1_A DATA FIRST_RESID 1 DATA SEQUENCE VETISFSFSE FEPGNDNLTL QGAALITQSG VLQLTKINQN GMPAWDSTGR DATA SEQUENCE TLYAKPVHIW DMTTGTVASF ETRFSFSIEQ PYTRPLPADG LVFFMGPTKS DATA SEQUENCE KPAQGYGYLG IFNNSKQDNS YQTLGVEFDT FSNPWDPPQV PHIGIDVNSI DATA SEQUENCE RSIKTQPFQL DNGQVANVVI KYDASSKILH AVLVYPSSGA IYTIAEIVDV DATA SEQUENCE KQVLPEWVDV GLSGATGAQR DAAETHDVYS WSFQASLPE 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.107 176.094 0.021 0.000 1.182 1 V CA 0.000 62.306 62.300 0.010 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 E N 3.893 124.104 120.200 0.017 0.000 2.081 2 E HA 0.663 4.989 4.350 -0.040 0.000 0.276 2 E C -0.278 176.345 176.600 0.037 0.000 0.950 2 E CA -0.141 56.285 56.400 0.044 0.000 0.776 2 E CB 1.239 30.974 29.700 0.058 0.000 1.094 2 E HN 0.925 nan 8.360 nan 0.000 0.402 3 T N 2.061 116.645 114.554 0.049 0.000 2.912 3 T HA 0.677 5.003 4.350 -0.040 0.000 0.288 3 T C -0.193 174.552 174.700 0.076 0.000 1.030 3 T CA -0.877 61.247 62.100 0.040 0.000 1.020 3 T CB 1.315 70.190 68.868 0.012 0.000 1.056 3 T HN 0.471 nan 8.240 nan 0.000 0.480 4 I N 1.594 122.209 120.570 0.076 0.000 2.692 4 I HA 0.628 4.773 4.170 -0.040 0.000 0.293 4 I C -1.319 174.833 176.117 0.059 0.000 1.200 4 I CA -0.330 61.049 61.300 0.131 0.000 1.036 4 I CB 2.006 40.153 38.000 0.245 0.000 1.258 4 I HN 1.160 nan 8.210 nan 0.000 0.421 5 S N 5.835 121.558 115.700 0.037 0.000 2.547 5 S HA 0.814 5.259 4.470 -0.040 0.000 0.270 5 S C -1.158 173.387 174.600 -0.092 0.000 1.150 5 S CA -0.691 57.440 58.200 -0.116 0.000 0.850 5 S CB 1.855 64.962 63.200 -0.155 0.000 1.118 5 S HN 0.800 nan 8.310 nan 0.000 0.461 6 F N -1.489 118.273 119.950 -0.313 0.000 2.654 6 F HA 0.899 5.405 4.527 -0.035 0.000 0.308 6 F C -0.805 174.673 175.800 -0.537 0.000 1.108 6 F CA -0.803 56.892 58.000 -0.509 0.000 0.957 6 F CB 1.517 40.045 39.000 -0.787 0.000 1.309 6 F HN 0.767 nan 8.300 nan 0.000 0.446 7 S N 1.945 117.408 115.700 -0.395 0.000 2.689 7 S HA 0.696 5.142 4.470 -0.040 0.000 0.274 7 S C -2.086 172.256 174.600 -0.430 0.000 1.176 7 S CA -0.378 57.630 58.200 -0.319 0.000 1.014 7 S CB 0.275 63.358 63.200 -0.196 0.000 1.071 7 S HN 0.541 nan 8.310 nan 0.000 0.478 8 F N 3.618 123.599 119.950 0.051 0.000 2.325 8 F HA 0.306 4.802 4.527 -0.051 0.000 0.369 8 F C 1.616 177.309 175.800 -0.178 0.000 1.095 8 F CA -0.780 57.150 58.000 -0.117 0.000 1.082 8 F CB 1.567 40.395 39.000 -0.287 0.000 1.289 8 F HN 0.649 nan 8.300 nan 0.000 0.462 9 S N 0.789 116.501 115.700 0.020 0.000 2.481 9 S HA 0.003 4.449 4.470 -0.040 0.000 0.231 9 S C 0.279 174.871 174.600 -0.012 0.000 0.996 9 S CA 0.632 58.842 58.200 0.016 0.000 0.942 9 S CB -0.502 62.710 63.200 0.020 0.000 0.768 9 S HN 0.752 nan 8.310 nan 0.000 0.520 10 E N -1.076 119.068 120.200 -0.094 0.000 2.416 10 E HA 0.549 4.875 4.350 -0.040 0.000 0.280 10 E C -1.829 174.618 176.600 -0.256 0.000 1.055 10 E CA -1.155 55.182 56.400 -0.104 0.000 0.825 10 E CB 0.311 30.043 29.700 0.054 0.000 1.312 10 E HN 0.110 nan 8.360 nan 0.000 0.452 11 F N 0.995 121.029 119.950 0.141 0.000 2.436 11 F HA 0.304 4.804 4.527 -0.045 0.000 0.340 11 F C 0.071 175.901 175.800 0.049 0.000 1.113 11 F CA -0.672 57.362 58.000 0.057 0.000 1.022 11 F CB 1.803 40.795 39.000 -0.012 0.000 1.128 11 F HN 0.428 nan 8.300 nan 0.000 0.466 12 E N 3.155 123.475 120.200 0.201 0.000 2.151 12 E HA 0.493 4.819 4.350 -0.040 0.000 0.275 12 E C -3.002 173.656 176.600 0.097 0.000 0.936 12 E CA -2.487 53.992 56.400 0.132 0.000 0.777 12 E CB 1.374 31.141 29.700 0.112 0.000 1.108 12 E HN 0.201 nan 8.360 nan 0.000 0.401 13 P HA 0.055 nan 4.420 nan 0.000 0.268 13 P C 0.736 178.054 177.300 0.030 0.000 1.205 13 P CA 1.096 64.219 63.100 0.039 0.000 0.771 13 P CB 0.791 32.510 31.700 0.033 0.000 0.858 14 G N 1.869 110.676 108.800 0.012 0.000 2.199 14 G HA2 -0.264 3.672 3.960 -0.040 0.000 0.254 14 G HA3 -0.264 3.672 3.960 -0.040 0.000 0.254 14 G C 0.480 175.387 174.900 0.012 0.000 0.982 14 G CA -0.295 44.810 45.100 0.008 0.000 0.632 14 G HN 0.714 nan 8.290 nan 0.000 0.529 15 N N 1.441 120.154 118.700 0.022 0.000 2.411 15 N HA 0.148 4.864 4.740 -0.040 0.000 0.261 15 N C 0.784 176.298 175.510 0.007 0.000 1.248 15 N CA 0.963 54.034 53.050 0.034 0.000 0.885 15 N CB 0.601 39.119 38.487 0.052 0.000 1.062 15 N HN 0.433 nan 8.380 nan 0.000 0.471 16 D N 2.172 122.579 120.400 0.011 0.000 2.336 16 D HA 0.021 4.637 4.640 -0.040 0.000 0.228 16 D C 0.068 176.344 176.300 -0.040 0.000 1.120 16 D CA 0.054 54.042 54.000 -0.020 0.000 0.839 16 D CB -0.174 40.613 40.800 -0.022 0.000 0.932 16 D HN 0.324 nan 8.370 nan 0.000 0.509 17 N N -0.105 118.593 118.700 -0.003 0.000 2.280 17 N HA 0.168 4.883 4.740 -0.040 0.000 0.192 17 N C -0.186 175.275 175.510 -0.081 0.000 1.109 17 N CA 0.109 53.150 53.050 -0.017 0.000 0.855 17 N CB 1.176 39.801 38.487 0.230 0.000 0.974 17 N HN 0.298 nan 8.380 nan 0.000 0.482 18 L N 0.303 121.475 121.223 -0.086 0.000 2.386 18 L HA 0.385 4.701 4.340 -0.040 0.000 0.271 18 L C -0.388 176.427 176.870 -0.092 0.000 0.993 18 L CA -0.514 54.270 54.840 -0.093 0.000 0.819 18 L CB 2.358 44.339 42.059 -0.130 0.000 1.294 18 L HN -0.253 nan 8.230 nan 0.000 0.414 19 T N 4.126 118.631 114.554 -0.081 0.000 2.753 19 T HA 0.500 4.826 4.350 -0.040 0.000 0.297 19 T C -0.085 174.571 174.700 -0.073 0.000 0.981 19 T CA -0.360 61.693 62.100 -0.077 0.000 0.956 19 T CB 0.360 69.183 68.868 -0.075 0.000 0.936 19 T HN 0.246 nan 8.240 nan 0.000 0.463 20 L N 4.042 125.216 121.223 -0.081 0.000 2.292 20 L HA 0.467 4.783 4.340 -0.040 0.000 0.284 20 L C 0.486 177.310 176.870 -0.078 0.000 1.065 20 L CA -0.545 54.240 54.840 -0.091 0.000 0.806 20 L CB 0.806 42.806 42.059 -0.098 0.000 1.175 20 L HN 0.481 nan 8.230 nan 0.000 0.431 21 Q N 1.503 121.255 119.800 -0.080 0.000 2.413 21 Q HA 0.604 4.920 4.340 -0.040 0.000 0.276 21 Q C 0.441 176.389 176.000 -0.086 0.000 1.099 21 Q CA -0.248 55.510 55.803 -0.075 0.000 0.814 21 Q CB 2.516 31.215 28.738 -0.064 0.000 1.379 21 Q HN 0.804 nan 8.270 nan 0.000 0.436 22 G N 1.266 110.016 108.800 -0.084 0.000 2.583 22 G HA2 -0.402 3.534 3.960 -0.040 0.000 0.292 22 G HA3 -0.402 3.534 3.960 -0.040 0.000 0.292 22 G C 0.597 175.446 174.900 -0.086 0.000 1.203 22 G CA 0.332 45.377 45.100 -0.091 0.000 0.987 22 G HN 0.856 nan 8.290 nan 0.000 0.554 23 A N 0.545 123.312 122.820 -0.090 0.000 2.169 23 A HA 0.665 4.961 4.320 -0.040 0.000 0.212 23 A C 1.828 179.363 177.584 -0.081 0.000 1.153 23 A CA 1.634 53.623 52.037 -0.080 0.000 0.756 23 A CB -0.756 18.200 19.000 -0.074 0.000 0.813 23 A HN 2.478 nan 8.150 nan 0.000 0.471 24 A N -0.041 122.721 122.820 -0.098 0.000 2.567 24 A HA 0.426 4.721 4.320 -0.040 0.000 0.240 24 A C -0.174 177.343 177.584 -0.111 0.000 1.053 24 A CA 0.595 52.562 52.037 -0.118 0.000 0.755 24 A CB -0.234 18.681 19.000 -0.141 0.000 0.978 24 A HN 1.096 nan 8.150 nan 0.000 0.507 25 L N 2.821 123.972 121.223 -0.119 0.000 2.472 25 L HA 0.683 4.999 4.340 -0.040 0.000 0.260 25 L C -1.244 175.556 176.870 -0.117 0.000 0.963 25 L CA -0.770 54.011 54.840 -0.100 0.000 0.829 25 L CB 1.672 43.691 42.059 -0.067 0.000 1.348 25 L HN 0.641 nan 8.230 nan 0.000 0.408 26 I N 3.257 123.771 120.570 -0.094 0.000 2.321 26 I HA 0.306 4.452 4.170 -0.040 0.000 0.291 26 I C 0.545 176.654 176.117 -0.014 0.000 0.998 26 I CA -0.411 60.847 61.300 -0.070 0.000 1.227 26 I CB 1.919 39.891 38.000 -0.046 0.000 1.368 26 I HN 0.694 nan 8.210 nan 0.000 0.466 27 T N 2.105 116.664 114.554 0.008 0.000 2.816 27 T HA 0.137 4.463 4.350 -0.040 0.000 0.282 27 T C 0.895 175.626 174.700 0.052 0.000 0.993 27 T CA -0.593 61.524 62.100 0.029 0.000 0.994 27 T CB 1.216 70.106 68.868 0.038 0.000 1.025 27 T HN 0.483 nan 8.240 nan 0.000 0.529 28 Q N 0.536 120.364 119.800 0.047 0.000 2.291 28 Q HA -0.053 4.263 4.340 -0.040 0.000 0.205 28 Q C 2.430 178.471 176.000 0.069 0.000 0.970 28 Q CA 1.536 57.370 55.803 0.052 0.000 0.876 28 Q CB -0.434 28.328 28.738 0.041 0.000 0.935 28 Q HN 0.937 nan 8.270 nan 0.000 0.455 29 S N -1.236 114.512 115.700 0.080 0.000 2.603 29 S HA 0.204 4.650 4.470 -0.040 0.000 0.220 29 S C 1.339 176.020 174.600 0.135 0.000 0.967 29 S CA 0.508 58.767 58.200 0.099 0.000 0.920 29 S CB 0.208 63.470 63.200 0.103 0.000 0.773 29 S HN 0.440 nan 8.310 nan 0.000 0.529 30 G N 0.177 109.064 108.800 0.144 0.000 2.132 30 G HA2 -0.213 3.723 3.960 -0.040 0.000 0.234 30 G HA3 -0.213 3.723 3.960 -0.040 0.000 0.234 30 G C -0.079 175.000 174.900 0.297 0.000 0.989 30 G CA -0.008 45.215 45.100 0.205 0.000 0.676 30 G HN 0.645 nan 8.290 nan 0.000 0.522 31 V N 1.284 121.325 119.914 0.211 0.000 2.472 31 V HA 0.577 4.673 4.120 -0.040 0.000 0.290 31 V C 0.853 176.941 176.094 -0.010 0.000 1.037 31 V CA -0.826 61.566 62.300 0.153 0.000 0.908 31 V CB 1.996 33.869 31.823 0.083 0.000 0.985 31 V HN 0.330 nan 8.190 nan 0.000 0.454 32 L N 5.032 126.148 121.223 -0.179 0.000 2.268 32 L HA 0.403 4.718 4.340 -0.040 0.000 0.289 32 L C -0.042 176.661 176.870 -0.278 0.000 1.064 32 L CA -0.216 54.373 54.840 -0.420 0.000 0.824 32 L CB 0.826 42.319 42.059 -0.945 0.000 1.202 32 L HN 0.749 nan 8.230 nan 0.000 0.433 33 Q N 5.295 124.984 119.800 -0.186 0.000 2.406 33 Q HA 0.179 4.495 4.340 -0.040 0.000 0.242 33 Q C 0.879 176.809 176.000 -0.116 0.000 1.036 33 Q CA -0.308 55.423 55.803 -0.120 0.000 0.904 33 Q CB 1.813 30.509 28.738 -0.069 0.000 1.244 33 Q HN 0.791 nan 8.270 nan 0.000 0.478 34 L N 1.038 122.197 121.223 -0.106 0.000 2.046 34 L HA -0.097 4.219 4.340 -0.040 0.000 0.208 34 L C 1.220 178.055 176.870 -0.058 0.000 1.077 34 L CA 1.123 55.898 54.840 -0.109 0.000 0.747 34 L CB -0.201 41.785 42.059 -0.122 0.000 0.896 34 L HN 0.591 nan 8.230 nan 0.000 0.432 35 T N -2.921 111.647 114.554 0.023 0.000 2.918 35 T HA 0.285 4.611 4.350 -0.040 0.000 0.286 35 T C -0.309 174.406 174.700 0.025 0.000 1.026 35 T CA -0.937 61.190 62.100 0.046 0.000 1.031 35 T CB 2.283 71.257 68.868 0.176 0.000 1.046 35 T HN -0.059 nan 8.240 nan 0.000 0.479 36 K N 1.397 121.800 120.400 0.005 0.000 2.489 36 K HA 0.181 4.477 4.320 -0.040 0.000 0.278 36 K C -0.651 175.958 176.600 0.015 0.000 1.000 36 K CA -0.284 56.001 56.287 -0.004 0.000 1.012 36 K CB 0.161 32.646 32.500 -0.025 0.000 0.903 36 K HN 0.468 nan 8.250 nan 0.000 0.485 37 I N 4.180 124.755 120.570 0.008 0.000 2.389 37 I HA 0.158 4.304 4.170 -0.040 0.000 0.288 37 I C 0.105 176.233 176.117 0.017 0.000 0.999 37 I CA -0.713 60.598 61.300 0.017 0.000 1.129 37 I CB 1.123 39.130 38.000 0.011 0.000 1.288 37 I HN 0.746 nan 8.210 nan 0.000 0.444 38 N N 4.181 122.899 118.700 0.030 0.000 2.288 38 N HA 0.019 4.735 4.740 -0.040 0.000 0.237 38 N C 1.260 176.786 175.510 0.026 0.000 1.311 38 N CA -0.305 52.764 53.050 0.031 0.000 0.909 38 N CB 0.588 39.107 38.487 0.052 0.000 1.167 38 N HN 0.563 nan 8.380 nan 0.000 0.476 39 Q N 0.451 120.266 119.800 0.024 0.000 2.226 39 Q HA -0.193 4.123 4.340 -0.040 0.000 0.204 39 Q C 0.511 176.525 176.000 0.025 0.000 0.975 39 Q CA 1.323 57.139 55.803 0.021 0.000 0.866 39 Q CB -0.419 28.330 28.738 0.019 0.000 0.915 39 Q HN 0.598 nan 8.270 nan 0.000 0.440 40 N N 0.424 119.143 118.700 0.032 0.000 2.461 40 N HA 0.054 4.769 4.740 -0.040 0.000 0.188 40 N C 1.043 176.568 175.510 0.025 0.000 1.134 40 N CA 0.899 53.968 53.050 0.032 0.000 0.878 40 N CB 0.269 38.783 38.487 0.044 0.000 0.972 40 N HN 0.472 nan 8.380 nan 0.000 0.456 41 G N -0.706 108.108 108.800 0.023 0.000 2.179 41 G HA2 -0.256 3.680 3.960 -0.040 0.000 0.260 41 G HA3 -0.256 3.680 3.960 -0.040 0.000 0.260 41 G C -0.132 174.773 174.900 0.008 0.000 0.977 41 G CA 0.411 45.520 45.100 0.015 0.000 0.641 41 G HN 0.260 nan 8.290 nan 0.000 0.533 42 M N 1.435 121.046 119.600 0.017 0.000 2.367 42 M HA 0.381 4.836 4.480 -0.040 0.000 0.339 42 M C -2.191 174.134 176.300 0.041 0.000 1.177 42 M CA -2.597 52.709 55.300 0.010 0.000 1.068 42 M CB 0.864 33.485 32.600 0.035 0.000 1.602 42 M HN -0.016 nan 8.290 nan 0.000 0.457 43 P HA 0.236 nan 4.420 nan 0.000 0.271 43 P C -1.069 176.309 177.300 0.130 0.000 1.216 43 P CA -0.255 62.882 63.100 0.063 0.000 0.771 43 P CB 0.516 32.237 31.700 0.036 0.000 0.864 44 A N 5.101 127.991 122.820 0.117 0.000 2.310 44 A HA 0.539 4.835 4.320 -0.040 0.000 0.299 44 A C 0.263 177.960 177.584 0.187 0.000 1.147 44 A CA -0.819 51.305 52.037 0.145 0.000 0.818 44 A CB 0.257 19.275 19.000 0.029 0.000 1.096 44 A HN 0.654 nan 8.150 nan 0.000 0.495 45 W N 0.890 122.231 121.300 0.069 0.000 2.141 45 W HA 0.460 5.097 4.660 -0.039 0.000 0.354 45 W C -0.339 176.232 176.519 0.088 0.000 1.297 45 W CA -0.116 57.273 57.345 0.074 0.000 1.380 45 W CB -0.317 29.172 29.460 0.049 0.000 1.168 45 W HN 0.808 nan 8.180 nan 0.000 0.639 46 D N 0.423 120.918 120.400 0.159 0.000 2.699 46 D HA -0.217 4.399 4.640 -0.040 0.000 0.239 46 D C -1.003 175.231 176.300 -0.110 0.000 1.136 46 D CA 1.400 55.397 54.000 -0.006 0.000 0.668 46 D CB -1.109 39.369 40.800 -0.537 0.000 1.060 46 D HN 0.526 nan 8.370 nan 0.000 0.429 47 S N -0.424 115.259 115.700 -0.028 0.000 2.521 47 S HA 0.787 5.233 4.470 -0.040 0.000 0.295 47 S C -0.675 173.880 174.600 -0.075 0.000 1.098 47 S CA -0.171 57.989 58.200 -0.066 0.000 0.999 47 S CB 1.696 64.877 63.200 -0.031 0.000 1.034 47 S HN 0.150 nan 8.310 nan 0.000 0.483 48 T N 2.930 117.414 114.554 -0.116 0.000 2.921 48 T HA 0.747 5.072 4.350 -0.040 0.000 0.297 48 T C -0.287 174.335 174.700 -0.129 0.000 1.013 48 T CA -0.695 61.320 62.100 -0.142 0.000 0.990 48 T CB 1.556 70.312 68.868 -0.186 0.000 1.023 48 T HN 0.853 nan 8.240 nan 0.000 0.447 49 G N 2.172 110.892 108.800 -0.135 0.000 2.706 49 G HA2 0.753 4.689 3.960 -0.040 0.000 0.297 49 G HA3 0.753 4.689 3.960 -0.040 0.000 0.297 49 G C -1.475 173.343 174.900 -0.136 0.000 1.403 49 G CA -0.968 44.057 45.100 -0.125 0.000 0.954 49 G HN 0.651 nan 8.290 nan 0.000 0.500 50 R N 0.002 120.433 120.500 -0.116 0.000 2.808 50 R HA 0.823 5.139 4.340 -0.040 0.000 0.272 50 R C -1.304 174.938 176.300 -0.097 0.000 0.995 50 R CA -0.946 55.102 56.100 -0.087 0.000 0.917 50 R CB 2.439 32.728 30.300 -0.019 0.000 1.217 50 R HN 0.430 nan 8.270 nan 0.000 0.471 51 T N 1.900 116.391 114.554 -0.105 0.000 3.011 51 T HA 0.439 4.765 4.350 -0.040 0.000 0.303 51 T C -0.873 173.804 174.700 -0.038 0.000 0.997 51 T CA -0.691 61.345 62.100 -0.107 0.000 1.007 51 T CB 0.872 69.622 68.868 -0.196 0.000 1.017 51 T HN 0.226 nan 8.240 nan 0.000 0.443 52 L N 2.621 123.849 121.223 0.007 0.000 2.346 52 L HA 0.574 4.890 4.340 -0.040 0.000 0.274 52 L C -0.513 176.411 176.870 0.091 0.000 1.007 52 L CA -1.374 53.489 54.840 0.038 0.000 0.818 52 L CB 1.271 43.311 42.059 -0.031 0.000 1.284 52 L HN 0.584 nan 8.230 nan 0.000 0.424 53 Y N 1.384 121.664 120.300 -0.034 0.000 2.497 53 Y HA 0.134 4.676 4.550 -0.013 0.000 0.334 53 Y C 1.049 176.872 175.900 -0.129 0.000 1.199 53 Y CA -0.101 57.871 58.100 -0.213 0.000 1.425 53 Y CB 1.509 39.721 38.460 -0.414 0.000 1.291 53 Y HN 0.695 nan 8.280 nan 0.000 0.562 54 A N 5.491 127.892 122.820 -0.698 0.000 2.172 54 A HA 0.003 4.299 4.320 -0.040 0.000 0.216 54 A C 0.609 177.904 177.584 -0.482 0.000 1.154 54 A CA 0.778 52.511 52.037 -0.507 0.000 0.701 54 A CB -0.453 18.310 19.000 -0.395 0.000 0.789 54 A HN 0.659 nan 8.150 nan 0.000 0.465 55 K N 0.593 120.587 120.400 -0.676 0.000 2.259 55 K HA 0.420 4.716 4.320 -0.040 0.000 0.252 55 K C -2.977 173.647 176.600 0.040 0.000 0.936 55 K CA -2.258 53.889 56.287 -0.233 0.000 0.810 55 K CB 1.993 34.430 32.500 -0.105 0.000 1.143 55 K HN 0.027 nan 8.250 nan 0.000 0.427 56 P HA 0.056 nan 4.420 nan 0.000 0.274 56 P C -0.563 176.987 177.300 0.417 0.000 1.231 56 P CA -0.514 62.725 63.100 0.232 0.000 0.790 56 P CB 0.987 32.807 31.700 0.200 0.000 0.951 57 V N -0.278 119.843 119.914 0.346 0.000 2.459 57 V HA 0.367 4.462 4.120 -0.040 0.000 0.295 57 V C -0.086 176.046 176.094 0.063 0.000 1.029 57 V CA -0.784 61.675 62.300 0.264 0.000 0.874 57 V CB 0.950 32.899 31.823 0.210 0.000 0.985 57 V HN 0.605 nan 8.190 nan 0.000 0.438 58 H N 3.598 122.406 119.070 -0.435 0.000 3.004 58 H HA 0.346 4.879 4.556 -0.038 0.000 0.267 58 H C 0.576 175.678 175.328 -0.376 0.000 1.165 58 H CA -0.515 54.929 56.048 -1.005 0.000 1.450 58 H CB 1.432 30.427 29.762 -1.279 0.000 1.488 58 H HN 0.805 nan 8.280 nan 0.000 0.478 59 I N 6.488 127.021 120.570 -0.062 0.000 2.703 59 I HA 0.017 4.163 4.170 -0.040 0.000 0.259 59 I C -0.232 176.006 176.117 0.202 0.000 1.151 59 I CA 0.384 61.748 61.300 0.107 0.000 1.470 59 I CB 0.241 38.356 38.000 0.192 0.000 1.112 59 I HN 0.568 nan 8.210 nan 0.000 0.437 60 W N -0.504 120.712 121.300 -0.139 0.000 3.146 60 W HA 0.444 5.081 4.660 -0.038 0.000 0.319 60 W C -1.968 174.472 176.519 -0.132 0.000 1.258 60 W CA -1.286 55.981 57.345 -0.130 0.000 1.189 60 W CB 0.404 29.860 29.460 -0.007 0.000 1.412 60 W HN -0.092 nan 8.180 nan 0.000 0.567 61 D N 2.152 122.543 120.400 -0.015 0.000 2.492 61 D HA 0.305 4.921 4.640 -0.040 0.000 0.248 61 D C 0.854 177.140 176.300 -0.022 0.000 1.101 61 D CA -0.487 53.440 54.000 -0.122 0.000 0.840 61 D CB 1.961 42.718 40.800 -0.072 0.000 1.209 61 D HN 0.402 nan 8.370 nan 0.000 0.524 62 M N 2.514 121.952 119.600 -0.269 0.000 2.229 62 M HA -0.112 4.344 4.480 -0.040 0.000 0.264 62 M C 1.082 177.431 176.300 0.082 0.000 1.063 62 M CA 1.477 56.744 55.300 -0.056 0.000 1.114 62 M CB 0.141 32.628 32.600 -0.188 0.000 1.387 62 M HN 0.456 nan 8.290 nan 0.000 0.420 63 T N -0.173 114.404 114.554 0.040 0.000 2.708 63 T HA -0.123 4.203 4.350 -0.040 0.000 0.266 63 T C 1.698 176.441 174.700 0.072 0.000 1.037 63 T CA 2.150 64.284 62.100 0.056 0.000 1.146 63 T CB -0.553 68.342 68.868 0.045 0.000 0.865 63 T HN 0.641 nan 8.240 nan 0.000 0.435 64 T N -1.578 113.021 114.554 0.074 0.000 3.051 64 T HA 0.389 4.715 4.350 -0.040 0.000 0.255 64 T C 1.856 176.618 174.700 0.102 0.000 1.085 64 T CA 0.873 63.016 62.100 0.073 0.000 1.109 64 T CB -0.084 68.815 68.868 0.052 0.000 0.921 64 T HN 0.555 nan 8.240 nan 0.000 0.488 65 G N 1.986 110.884 108.800 0.164 0.000 2.159 65 G HA2 -0.259 3.677 3.960 -0.040 0.000 0.256 65 G HA3 -0.259 3.677 3.960 -0.040 0.000 0.256 65 G C 0.258 175.270 174.900 0.185 0.000 0.977 65 G CA 0.430 45.660 45.100 0.217 0.000 0.652 65 G HN 1.168 nan 8.290 nan 0.000 0.531 66 T N -2.078 112.566 114.554 0.149 0.000 2.910 66 T HA 0.647 4.973 4.350 -0.040 0.000 0.293 66 T C 0.214 175.007 174.700 0.155 0.000 1.015 66 T CA -0.048 62.114 62.100 0.104 0.000 1.094 66 T CB 2.554 71.448 68.868 0.043 0.000 0.968 66 T HN 1.661 nan 8.240 nan 0.000 0.521 67 V N 1.008 120.999 119.914 0.128 0.000 2.735 67 V HA 0.823 4.918 4.120 -0.040 0.000 0.310 67 V C -0.108 176.078 176.094 0.154 0.000 1.061 67 V CA -0.889 61.520 62.300 0.181 0.000 0.913 67 V CB 1.298 33.225 31.823 0.174 0.000 1.005 67 V HN 1.439 nan 8.190 nan 0.000 0.428 68 A N 4.381 127.315 122.820 0.190 0.000 2.371 68 A HA 0.759 5.055 4.320 -0.040 0.000 0.257 68 A C 0.376 178.145 177.584 0.310 0.000 1.089 68 A CA -0.130 52.021 52.037 0.190 0.000 0.794 68 A CB 0.531 19.632 19.000 0.168 0.000 1.029 68 A HN 1.108 nan 8.150 nan 0.000 0.488 69 S N 0.167 115.979 115.700 0.186 0.000 2.565 69 S HA 0.791 5.237 4.470 -0.040 0.000 0.290 69 S C -0.663 174.039 174.600 0.170 0.000 1.150 69 S CA -0.234 58.034 58.200 0.113 0.000 1.058 69 S CB 0.633 63.811 63.200 -0.036 0.000 1.032 69 S HN 0.799 nan 8.310 nan 0.000 0.510 70 F N -0.274 119.707 119.950 0.053 0.000 2.662 70 F HA 0.828 5.334 4.527 -0.036 0.000 0.312 70 F C -0.890 174.812 175.800 -0.164 0.000 1.113 70 F CA -1.012 56.904 58.000 -0.140 0.000 0.951 70 F CB 1.390 40.316 39.000 -0.123 0.000 1.344 70 F HN 0.530 nan 8.300 nan 0.000 0.462 71 E N 0.583 120.731 120.200 -0.086 0.000 2.335 71 E HA 0.493 4.819 4.350 -0.040 0.000 0.280 71 E C -1.996 174.527 176.600 -0.129 0.000 0.918 71 E CA -0.603 55.730 56.400 -0.111 0.000 0.765 71 E CB 2.472 32.065 29.700 -0.178 0.000 1.218 71 E HN 0.935 nan 8.360 nan 0.000 0.425 72 T N 2.975 117.540 114.554 0.018 0.000 2.900 72 T HA 0.627 4.952 4.350 -0.040 0.000 0.295 72 T C -1.369 173.401 174.700 0.115 0.000 1.044 72 T CA -0.561 61.609 62.100 0.116 0.000 0.995 72 T CB 0.947 69.954 68.868 0.233 0.000 1.072 72 T HN 0.450 nan 8.240 nan 0.000 0.473 73 R N 2.642 123.278 120.500 0.227 0.000 2.621 73 R HA 0.721 5.037 4.340 -0.040 0.000 0.284 73 R C -1.407 175.158 176.300 0.441 0.000 0.998 73 R CA -0.753 55.441 56.100 0.158 0.000 0.895 73 R CB 1.720 32.050 30.300 0.049 0.000 1.195 73 R HN 0.645 nan 8.270 nan 0.000 0.450 74 F N -1.245 118.833 119.950 0.213 0.000 2.668 74 F HA 0.652 5.156 4.527 -0.039 0.000 0.309 74 F C -0.927 174.989 175.800 0.193 0.000 1.117 74 F CA -1.116 57.046 58.000 0.270 0.000 0.951 74 F CB 1.616 40.766 39.000 0.251 0.000 1.323 74 F HN 0.393 nan 8.300 nan 0.000 0.451 75 S N 1.606 117.572 115.700 0.443 0.000 2.500 75 S HA 0.901 5.347 4.470 -0.040 0.000 0.301 75 S C -1.165 173.739 174.600 0.508 0.000 1.092 75 S CA -0.553 57.819 58.200 0.287 0.000 1.030 75 S CB 1.661 65.001 63.200 0.232 0.000 1.031 75 S HN 1.260 nan 8.310 nan 0.000 0.483 76 F N -0.541 119.563 119.950 0.257 0.000 2.685 76 F HA 0.910 5.413 4.527 -0.041 0.000 0.315 76 F C -0.885 175.081 175.800 0.276 0.000 1.126 76 F CA -0.807 57.332 58.000 0.232 0.000 0.950 76 F CB 1.283 40.363 39.000 0.134 0.000 1.360 76 F HN 0.791 nan 8.300 nan 0.000 0.469 77 S N 1.117 117.099 115.700 0.471 0.000 2.540 77 S HA 0.822 5.268 4.470 -0.040 0.000 0.275 77 S C -1.504 173.324 174.600 0.379 0.000 1.123 77 S CA -0.671 57.745 58.200 0.361 0.000 0.907 77 S CB 1.585 65.026 63.200 0.401 0.000 1.081 77 S HN 0.815 nan 8.310 nan 0.000 0.476 78 I N 1.788 122.558 120.570 0.334 0.000 2.466 78 I HA 0.433 4.579 4.170 -0.040 0.000 0.289 78 I C -0.505 175.688 176.117 0.126 0.000 1.026 78 I CA -0.422 61.001 61.300 0.205 0.000 1.078 78 I CB 2.043 40.211 38.000 0.279 0.000 1.249 78 I HN 0.712 nan 8.210 nan 0.000 0.429 79 E N 6.304 126.529 120.200 0.042 0.000 2.176 79 E HA 0.382 4.708 4.350 -0.040 0.000 0.267 79 E C -1.192 175.400 176.600 -0.014 0.000 0.893 79 E CA -0.714 55.699 56.400 0.022 0.000 0.761 79 E CB 2.007 31.715 29.700 0.013 0.000 1.133 79 E HN 0.477 nan 8.360 nan 0.000 0.409 80 Q N 3.639 123.436 119.800 -0.005 0.000 2.456 80 Q HA 0.196 4.512 4.340 -0.040 0.000 0.252 80 Q C -1.742 174.231 176.000 -0.044 0.000 1.042 80 Q CA -1.658 54.141 55.803 -0.007 0.000 0.766 80 Q CB 1.542 30.297 28.738 0.028 0.000 1.196 80 Q HN 0.411 nan 8.270 nan 0.000 0.504 81 P HA -0.111 nan 4.420 nan 0.000 0.225 81 P C -0.512 176.601 177.300 -0.313 0.000 1.156 81 P CA 0.970 63.903 63.100 -0.278 0.000 0.787 81 P CB 0.411 31.835 31.700 -0.461 0.000 0.802 82 Y N -1.157 119.150 120.300 0.013 0.000 2.509 82 Y HA 0.302 4.827 4.550 -0.040 0.000 0.341 82 Y C 1.970 177.872 175.900 0.004 0.000 1.038 82 Y CA -0.583 57.521 58.100 0.005 0.000 1.089 82 Y CB 1.137 39.597 38.460 -0.001 0.000 1.241 82 Y HN -0.374 nan 8.280 nan 0.000 0.468 83 T N 1.264 115.934 114.554 0.193 0.000 2.978 83 T HA 0.149 4.475 4.350 -0.040 0.000 0.262 83 T C 0.261 175.002 174.700 0.068 0.000 1.063 83 T CA 0.804 62.961 62.100 0.094 0.000 1.140 83 T CB -0.033 68.872 68.868 0.062 0.000 0.886 83 T HN 0.394 nan 8.240 nan 0.000 0.470 84 R N 1.289 121.820 120.500 0.051 0.000 2.621 84 R HA 0.418 4.733 4.340 -0.040 0.000 0.284 84 R C -2.764 173.488 176.300 -0.079 0.000 0.998 84 R CA -1.796 54.297 56.100 -0.011 0.000 0.895 84 R CB 1.824 32.100 30.300 -0.041 0.000 1.195 84 R HN 0.103 nan 8.270 nan 0.000 0.450 85 P HA 0.178 nan 4.420 nan 0.000 0.279 85 P C -0.404 176.919 177.300 0.039 0.000 1.282 85 P CA -0.596 62.484 63.100 -0.033 0.000 0.788 85 P CB 0.756 32.410 31.700 -0.078 0.000 1.139 86 L N 1.287 122.559 121.223 0.081 0.000 2.490 86 L HA 0.150 4.466 4.340 -0.040 0.000 0.274 86 L C -1.501 175.474 176.870 0.175 0.000 1.201 86 L CA -1.565 53.359 54.840 0.141 0.000 0.869 86 L CB -0.489 41.691 42.059 0.201 0.000 1.123 86 L HN 0.320 nan 8.230 nan 0.000 0.484 87 P HA 0.305 nan 4.420 nan 0.000 0.272 87 P C -0.941 176.484 177.300 0.209 0.000 1.240 87 P CA -0.267 62.926 63.100 0.155 0.000 0.791 87 P CB 1.371 33.145 31.700 0.123 0.000 0.978 88 A N 0.624 123.542 122.820 0.164 0.000 2.586 88 A HA 0.407 4.703 4.320 -0.040 0.000 0.291 88 A C -0.205 177.505 177.584 0.210 0.000 1.062 88 A CA -0.445 51.687 52.037 0.158 0.000 0.666 88 A CB 0.656 19.594 19.000 -0.102 0.000 1.281 88 A HN 0.468 nan 8.150 nan 0.000 0.421 89 D N -0.554 119.977 120.400 0.218 0.000 2.469 89 D HA 0.418 5.034 4.640 -0.040 0.000 0.240 89 D C 0.783 177.188 176.300 0.174 0.000 1.087 89 D CA 1.589 55.686 54.000 0.162 0.000 0.876 89 D CB 1.503 42.362 40.800 0.099 0.000 1.160 89 D HN 1.423 nan 8.370 nan 0.000 0.497 90 G N 0.751 109.650 108.800 0.165 0.000 2.346 90 G HA2 0.253 4.189 3.960 -0.040 0.000 0.294 90 G HA3 0.253 4.189 3.960 -0.040 0.000 0.294 90 G C -1.856 172.932 174.900 -0.187 0.000 1.294 90 G CA -0.468 44.708 45.100 0.127 0.000 0.962 90 G HN 0.160 nan 8.290 nan 0.000 0.508 91 L N -2.571 118.628 121.223 -0.039 0.000 2.359 91 L HA 1.024 5.340 4.340 -0.040 0.000 0.256 91 L C -0.473 176.437 176.870 0.066 0.000 1.026 91 L CA -1.444 53.325 54.840 -0.119 0.000 0.828 91 L CB 1.887 43.833 42.059 -0.189 0.000 1.406 91 L HN 1.676 nan 8.230 nan 0.000 0.413 92 V N 0.918 120.854 119.914 0.037 0.000 3.000 92 V HA 0.578 4.674 4.120 -0.040 0.000 0.300 92 V C -1.728 174.477 176.094 0.184 0.000 1.251 92 V CA -0.446 61.951 62.300 0.163 0.000 0.972 92 V CB 2.053 33.917 31.823 0.069 0.000 1.065 92 V HN 0.886 nan 8.190 nan 0.000 0.431 93 F N 8.632 128.684 119.950 0.170 0.000 2.408 93 F HA 0.872 5.373 4.527 -0.042 0.000 0.344 93 F C -0.839 175.106 175.800 0.240 0.000 1.112 93 F CA -0.780 57.274 58.000 0.091 0.000 1.096 93 F CB 1.160 40.287 39.000 0.211 0.000 1.129 93 F HN 0.562 nan 8.300 nan 0.000 0.486 94 F N 4.411 123.818 119.950 -0.906 0.000 2.643 94 F HA 0.816 5.320 4.527 -0.037 0.000 0.314 94 F C -1.885 173.492 175.800 -0.704 0.000 1.096 94 F CA -1.807 55.797 58.000 -0.660 0.000 0.953 94 F CB 1.614 40.384 39.000 -0.383 0.000 1.345 94 F HN 0.350 nan 8.300 nan 0.000 0.468 95 M N 1.762 121.164 119.600 -0.330 0.000 2.326 95 M HA 0.732 5.188 4.480 -0.040 0.000 0.292 95 M C -0.401 175.895 176.300 -0.007 0.000 1.081 95 M CA -0.477 54.653 55.300 -0.284 0.000 0.919 95 M CB 2.253 34.722 32.600 -0.219 0.000 1.634 95 M HN 1.123 nan 8.290 nan 0.000 0.451 96 G N 2.118 110.931 108.800 0.021 0.000 2.619 96 G HA2 0.698 4.634 3.960 -0.040 0.000 0.305 96 G HA3 0.698 4.634 3.960 -0.040 0.000 0.305 96 G C -3.457 171.495 174.900 0.087 0.000 1.330 96 G CA -1.064 44.096 45.100 0.101 0.000 0.789 96 G HN 0.303 nan 8.290 nan 0.000 0.487 97 P HA 0.193 nan 4.420 nan 0.000 0.267 97 P C 0.652 177.990 177.300 0.064 0.000 1.200 97 P CA 0.140 63.291 63.100 0.085 0.000 0.772 97 P CB 0.411 32.156 31.700 0.075 0.000 0.855 98 T N -0.009 114.580 114.554 0.057 0.000 2.856 98 T HA 0.130 4.456 4.350 -0.040 0.000 0.306 98 T C 0.402 175.105 174.700 0.005 0.000 1.062 98 T CA -0.570 61.547 62.100 0.028 0.000 1.083 98 T CB 0.012 68.892 68.868 0.019 0.000 0.984 98 T HN 0.398 nan 8.240 nan 0.000 0.542 99 K N -0.938 119.454 120.400 -0.012 0.000 3.160 99 K HA -0.153 4.143 4.320 -0.040 0.000 0.280 99 K C 0.443 177.036 176.600 -0.012 0.000 1.154 99 K CA 1.064 57.337 56.287 -0.023 0.000 0.822 99 K CB -2.629 29.851 32.500 -0.034 0.000 1.239 99 K HN 1.103 nan 8.250 nan 0.000 0.489 100 S N -0.042 115.662 115.700 0.006 0.000 2.601 100 S HA 0.604 5.050 4.470 -0.040 0.000 0.271 100 S C 0.205 174.801 174.600 -0.007 0.000 1.305 100 S CA -0.519 57.685 58.200 0.007 0.000 1.022 100 S CB 2.159 65.380 63.200 0.035 0.000 0.940 100 S HN 0.139 nan 8.310 nan 0.000 0.525 101 K N 1.190 121.573 120.400 -0.029 0.000 2.258 101 K HA 0.665 4.961 4.320 -0.040 0.000 0.236 101 K C -2.862 173.692 176.600 -0.077 0.000 1.008 101 K CA -2.214 54.045 56.287 -0.047 0.000 0.869 101 K CB 0.402 32.873 32.500 -0.050 0.000 1.171 101 K HN 0.400 nan 8.250 nan 0.000 0.447 102 P HA 0.061 nan 4.420 nan 0.000 0.265 102 P C -1.028 176.188 177.300 -0.141 0.000 1.193 102 P CA 0.126 63.142 63.100 -0.140 0.000 0.765 102 P CB 0.884 32.505 31.700 -0.131 0.000 0.823 103 A N 3.241 125.952 122.820 -0.182 0.000 3.369 103 A HA 0.316 4.611 4.320 -0.040 0.000 0.186 103 A C 0.060 177.560 177.584 -0.140 0.000 1.849 103 A CA -0.129 51.818 52.037 -0.149 0.000 0.881 103 A CB -0.068 18.825 19.000 -0.178 0.000 1.850 103 A HN 0.452 nan 8.150 nan 0.000 0.656 104 Q N -0.072 119.659 119.800 -0.114 0.000 2.352 104 Q HA 0.367 4.683 4.340 -0.040 0.000 0.260 104 Q C 0.613 176.578 176.000 -0.058 0.000 0.976 104 Q CA 0.582 56.340 55.803 -0.076 0.000 0.881 104 Q CB 0.909 29.620 28.738 -0.045 0.000 1.235 104 Q HN 0.795 nan 8.270 nan 0.000 0.419 105 G N 0.774 109.436 108.800 -0.229 0.000 2.666 105 G HA2 0.269 4.205 3.960 -0.040 0.000 0.207 105 G HA3 0.269 4.205 3.960 -0.040 0.000 0.207 105 G C -0.582 174.205 174.900 -0.188 0.000 1.481 105 G CA -0.108 44.796 45.100 -0.326 0.000 1.071 105 G HN 0.627 nan 8.290 nan 0.000 0.572 106 Y N -1.351 118.974 120.300 0.043 0.000 2.885 106 Y HA -0.311 4.216 4.550 -0.039 0.000 0.466 106 Y C 2.410 178.299 175.900 -0.018 0.000 1.189 106 Y CA 0.772 58.871 58.100 -0.000 0.000 2.539 106 Y CB -1.694 36.767 38.460 0.002 0.000 1.224 106 Y HN 0.761 nan 8.280 nan 0.000 0.631 107 G N -1.317 107.558 108.800 0.125 0.000 2.535 107 G HA2 -0.166 3.770 3.960 -0.040 0.000 0.218 107 G HA3 -0.166 3.770 3.960 -0.040 0.000 0.218 107 G C 0.875 175.837 174.900 0.105 0.000 1.122 107 G CA 1.208 46.374 45.100 0.110 0.000 0.769 107 G HN 0.561 nan 8.290 nan 0.000 0.549 108 Y N -0.387 120.084 120.300 0.286 0.000 2.546 108 Y HA 0.326 4.851 4.550 -0.041 0.000 0.287 108 Y C 1.704 177.631 175.900 0.045 0.000 1.158 108 Y CA -0.617 57.574 58.100 0.151 0.000 1.307 108 Y CB -0.049 38.457 38.460 0.077 0.000 1.036 108 Y HN 0.021 nan 8.280 nan 0.000 0.532 109 L N -0.504 120.777 121.223 0.095 0.000 4.367 109 L HA -0.359 3.957 4.340 -0.040 0.000 0.424 109 L C 1.438 178.198 176.870 -0.183 0.000 1.152 109 L CA 0.807 55.618 54.840 -0.047 0.000 0.974 109 L CB -2.059 39.983 42.059 -0.029 0.000 2.012 109 L HN 0.494 nan 8.230 nan 0.000 0.922 110 G N 0.112 108.808 108.800 -0.173 0.000 2.159 110 G HA2 -0.339 3.597 3.960 -0.040 0.000 0.256 110 G HA3 -0.339 3.597 3.960 -0.040 0.000 0.256 110 G C 0.542 175.182 174.900 -0.433 0.000 0.977 110 G CA 0.622 45.560 45.100 -0.271 0.000 0.652 110 G HN 0.871 nan 8.290 nan 0.000 0.531 111 I N -4.433 115.810 120.570 -0.544 0.000 4.439 111 I HA 0.646 4.792 4.170 -0.040 0.000 0.331 111 I C 0.116 175.627 176.117 -1.010 0.000 1.345 111 I CA -0.541 60.223 61.300 -0.893 0.000 1.193 111 I CB 0.307 37.527 38.000 -1.300 0.000 1.221 111 I HN -0.067 nan 8.210 nan 0.000 0.429 112 F N 1.095 120.844 119.950 -0.334 0.000 2.611 112 F HA 0.536 5.040 4.527 -0.038 0.000 0.324 112 F C 0.889 176.498 175.800 -0.320 0.000 1.061 112 F CA -0.956 56.763 58.000 -0.468 0.000 0.954 112 F CB 0.975 39.655 39.000 -0.533 0.000 1.301 112 F HN -0.241 nan 8.300 nan 0.000 0.482 113 N N 0.258 118.947 118.700 -0.018 0.000 2.294 113 N HA 0.083 4.799 4.740 -0.040 0.000 0.186 113 N C -0.609 174.572 175.510 -0.548 0.000 1.107 113 N CA 0.277 53.197 53.050 -0.216 0.000 0.884 113 N CB 0.111 38.594 38.487 -0.007 0.000 1.030 113 N HN 0.763 nan 8.380 nan 0.000 0.482 114 N N -1.542 116.868 118.700 -0.484 0.000 3.449 114 N HA 0.111 4.827 4.740 -0.040 0.000 0.312 114 N C -0.412 174.949 175.510 -0.249 0.000 1.582 114 N CA -0.542 52.243 53.050 -0.441 0.000 0.850 114 N CB 0.252 38.660 38.487 -0.133 0.000 1.822 114 N HN -0.188 nan 8.380 nan 0.000 0.577 115 S N -2.115 113.503 115.700 -0.135 0.000 2.583 115 S HA 0.299 4.745 4.470 -0.040 0.000 0.239 115 S C -0.180 174.300 174.600 -0.201 0.000 0.966 115 S CA -0.520 57.489 58.200 -0.319 0.000 0.973 115 S CB -0.398 62.620 63.200 -0.304 0.000 0.794 115 S HN 0.367 nan 8.310 nan 0.000 0.463 116 K N 1.886 122.229 120.400 -0.096 0.000 2.098 116 K HA 0.323 4.619 4.320 -0.040 0.000 0.257 116 K C -0.125 176.459 176.600 -0.026 0.000 0.999 116 K CA -0.228 56.033 56.287 -0.042 0.000 0.924 116 K CB 0.570 33.062 32.500 -0.014 0.000 1.028 116 K HN 0.407 nan 8.250 nan 0.000 0.466 117 Q N 1.543 121.328 119.800 -0.026 0.000 2.441 117 Q HA 0.118 4.434 4.340 -0.040 0.000 0.234 117 Q C -0.821 175.196 176.000 0.029 0.000 1.078 117 Q CA -0.152 55.647 55.803 -0.006 0.000 0.907 117 Q CB 0.656 29.384 28.738 -0.017 0.000 1.269 117 Q HN 0.266 nan 8.270 nan 0.000 0.502 118 D N 1.850 122.305 120.400 0.092 0.000 2.425 118 D HA 0.047 4.663 4.640 -0.040 0.000 0.240 118 D C 0.675 176.991 176.300 0.026 0.000 1.080 118 D CA -0.504 53.479 54.000 -0.028 0.000 0.836 118 D CB 1.004 41.629 40.800 -0.293 0.000 1.125 118 D HN 0.412 nan 8.370 nan 0.000 0.525 119 N N 1.697 120.404 118.700 0.013 0.000 2.348 119 N HA -0.218 4.498 4.740 -0.040 0.000 0.185 119 N C 1.298 176.832 175.510 0.040 0.000 1.019 119 N CA 1.274 54.352 53.050 0.047 0.000 0.880 119 N CB -0.486 38.022 38.487 0.035 0.000 0.965 119 N HN 0.270 nan 8.380 nan 0.000 0.437 120 S N -1.190 114.481 115.700 -0.049 0.000 2.481 120 S HA -0.074 4.372 4.470 -0.040 0.000 0.231 120 S C 1.555 176.144 174.600 -0.018 0.000 0.996 120 S CA -0.027 58.135 58.200 -0.065 0.000 0.942 120 S CB -0.633 62.482 63.200 -0.141 0.000 0.768 120 S HN 0.244 nan 8.310 nan 0.000 0.520 121 Y N 1.710 122.051 120.300 0.069 0.000 2.242 121 Y HA 0.051 4.576 4.550 -0.041 0.000 0.291 121 Y C 1.519 177.469 175.900 0.083 0.000 1.137 121 Y CA 0.902 59.058 58.100 0.094 0.000 1.181 121 Y CB -0.906 37.681 38.460 0.212 0.000 0.989 121 Y HN 0.363 nan 8.280 nan 0.000 0.527 122 Q N 0.252 120.206 119.800 0.257 0.000 2.451 122 Q HA -0.193 4.123 4.340 -0.040 0.000 0.305 122 Q C -0.698 175.409 176.000 0.178 0.000 1.345 122 Q CA 0.827 56.743 55.803 0.189 0.000 0.854 122 Q CB -2.087 26.745 28.738 0.156 0.000 1.162 122 Q HN 0.248 nan 8.270 nan 0.000 0.440 123 T N 0.561 115.237 114.554 0.203 0.000 2.861 123 T HA 0.663 4.989 4.350 -0.040 0.000 0.287 123 T C -0.997 173.801 174.700 0.163 0.000 1.003 123 T CA -0.709 61.475 62.100 0.140 0.000 0.977 123 T CB 1.678 70.547 68.868 0.002 0.000 0.996 123 T HN 0.243 nan 8.240 nan 0.000 0.448 124 L N 2.486 123.786 121.223 0.127 0.000 2.362 124 L HA 0.913 5.229 4.340 -0.040 0.000 0.275 124 L C -0.199 176.760 176.870 0.149 0.000 0.998 124 L CA 0.079 55.007 54.840 0.146 0.000 0.820 124 L CB 1.412 43.547 42.059 0.127 0.000 1.270 124 L HN 0.816 nan 8.230 nan 0.000 0.415 125 G N 3.288 112.204 108.800 0.193 0.000 2.696 125 G HA2 0.604 4.540 3.960 -0.040 0.000 0.295 125 G HA3 0.604 4.540 3.960 -0.040 0.000 0.295 125 G C -2.074 172.971 174.900 0.241 0.000 1.398 125 G CA -0.551 44.672 45.100 0.205 0.000 0.920 125 G HN 0.458 nan 8.290 nan 0.000 0.492 126 V N 1.757 121.855 119.914 0.307 0.000 2.349 126 V HA 0.376 4.472 4.120 -0.040 0.000 0.284 126 V C 0.045 176.181 176.094 0.070 0.000 1.014 126 V CA -0.718 61.706 62.300 0.206 0.000 0.826 126 V CB 0.771 32.790 31.823 0.327 0.000 1.009 126 V HN 0.940 nan 8.190 nan 0.000 0.431 127 E N 4.016 124.167 120.200 -0.081 0.000 2.250 127 E HA 0.675 5.001 4.350 -0.040 0.000 0.269 127 E C -1.487 174.827 176.600 -0.477 0.000 1.018 127 E CA -0.728 55.611 56.400 -0.101 0.000 0.873 127 E CB 1.640 31.374 29.700 0.057 0.000 1.134 127 E HN 0.402 nan 8.360 nan 0.000 0.403 128 F N 1.144 121.175 119.950 0.135 0.000 2.691 128 F HA 0.218 4.721 4.527 -0.041 0.000 0.371 128 F C -0.452 175.424 175.800 0.127 0.000 1.159 128 F CA -0.961 57.160 58.000 0.202 0.000 1.174 128 F CB 1.241 40.318 39.000 0.129 0.000 1.419 128 F HN 0.419 nan 8.300 nan 0.000 0.514 129 D N 1.376 121.806 120.400 0.051 0.000 2.277 129 D HA 0.170 4.786 4.640 -0.040 0.000 0.249 129 D C 1.028 177.233 176.300 -0.159 0.000 1.134 129 D CA 0.118 54.052 54.000 -0.109 0.000 0.863 129 D CB 1.592 42.178 40.800 -0.357 0.000 1.143 129 D HN 0.543 nan 8.370 nan 0.000 0.458 130 T N 0.740 115.308 114.554 0.024 0.000 3.023 130 T HA 0.202 4.527 4.350 -0.040 0.000 0.253 130 T C 0.362 175.122 174.700 0.100 0.000 1.038 130 T CA -0.406 61.722 62.100 0.046 0.000 0.962 130 T CB -0.084 68.872 68.868 0.146 0.000 1.018 130 T HN 0.239 nan 8.240 nan 0.000 0.521 131 F N 1.642 121.562 119.950 -0.049 0.000 2.547 131 F HA 0.641 5.144 4.527 -0.040 0.000 0.316 131 F C -0.394 175.361 175.800 -0.076 0.000 1.121 131 F CA -1.147 56.822 58.000 -0.051 0.000 0.911 131 F CB 2.297 41.275 39.000 -0.036 0.000 1.179 131 F HN -0.072 nan 8.300 nan 0.000 0.443 132 S N 5.053 120.297 115.700 -0.761 0.000 2.411 132 S HA 0.333 4.779 4.470 -0.040 0.000 0.304 132 S C -0.309 173.919 174.600 -0.620 0.000 1.098 132 S CA -0.407 57.483 58.200 -0.517 0.000 1.068 132 S CB -0.668 62.291 63.200 -0.401 0.000 1.032 132 S HN 0.773 nan 8.310 nan 0.000 0.511 133 N N 5.001 123.410 118.700 -0.484 0.000 2.413 133 N HA 0.341 5.057 4.740 -0.040 0.000 0.266 133 N C -1.491 173.601 175.510 -0.695 0.000 1.238 133 N CA -1.539 51.081 53.050 -0.716 0.000 0.972 133 N CB 0.324 37.831 38.487 -1.633 0.000 1.210 133 N HN 0.323 nan 8.380 nan 0.000 0.547 134 P HA -0.115 nan 4.420 nan 0.000 0.222 134 P C 0.246 177.482 177.300 -0.107 0.000 1.147 134 P CA 1.312 64.265 63.100 -0.245 0.000 0.790 134 P CB -0.055 31.597 31.700 -0.080 0.000 0.780 135 W N -0.590 120.721 121.300 0.018 0.000 3.290 135 W HA 0.366 5.002 4.660 -0.040 0.000 0.287 135 W C -0.265 176.252 176.519 -0.004 0.000 1.288 135 W CA -0.605 56.746 57.345 0.008 0.000 1.725 135 W CB -0.893 28.576 29.460 0.016 0.000 1.103 135 W HN -0.276 nan 8.180 nan 0.000 0.670 136 D N 2.473 122.800 120.400 -0.122 0.000 2.277 136 D HA 0.247 4.863 4.640 -0.040 0.000 0.250 136 D C -1.927 174.315 176.300 -0.097 0.000 1.032 136 D CA -1.661 52.310 54.000 -0.048 0.000 0.947 136 D CB 1.071 41.827 40.800 -0.074 0.000 1.159 136 D HN -0.171 nan 8.370 nan 0.000 0.460 137 P HA 0.163 nan 4.420 nan 0.000 0.274 137 P C -2.023 175.203 177.300 -0.123 0.000 1.237 137 P CA -1.093 61.917 63.100 -0.150 0.000 0.793 137 P CB 0.592 32.157 31.700 -0.224 0.000 0.977 138 P HA -0.102 nan 4.420 nan 0.000 0.222 138 P C 0.052 177.310 177.300 -0.069 0.000 1.147 138 P CA 1.240 64.284 63.100 -0.093 0.000 0.790 138 P CB 0.286 31.940 31.700 -0.077 0.000 0.780 139 Q N 0.878 120.655 119.800 -0.039 0.000 2.288 139 Q HA 0.377 4.693 4.340 -0.040 0.000 0.258 139 Q C -0.038 176.027 176.000 0.109 0.000 0.957 139 Q CA -0.237 55.568 55.803 0.003 0.000 0.919 139 Q CB 1.154 29.896 28.738 0.007 0.000 1.185 139 Q HN 0.026 nan 8.270 nan 0.000 0.408 140 V N -0.080 119.844 119.914 0.018 0.000 2.925 140 V HA 0.781 4.877 4.120 -0.040 0.000 0.311 140 V C -2.498 173.495 176.094 -0.167 0.000 1.104 140 V CA -2.350 59.927 62.300 -0.038 0.000 0.954 140 V CB 1.653 33.426 31.823 -0.084 0.000 1.022 140 V HN 0.670 nan 8.190 nan 0.000 0.427 141 P HA 0.487 nan 4.420 nan 0.000 0.276 141 P C -1.220 175.844 177.300 -0.393 0.000 1.261 141 P CA 0.105 62.920 63.100 -0.475 0.000 0.800 141 P CB 0.685 31.931 31.700 -0.757 0.000 1.066 142 H N -1.506 117.544 119.070 -0.033 0.000 3.012 142 H HA 0.510 5.042 4.556 -0.040 0.000 0.367 142 H C -0.936 174.594 175.328 0.336 0.000 1.211 142 H CA -1.003 55.163 56.048 0.197 0.000 1.139 142 H CB 0.735 30.548 29.762 0.086 0.000 1.838 142 H HN 0.184 nan 8.280 nan 0.000 0.550 143 I N 1.312 122.138 120.570 0.426 0.000 2.440 143 I HA 0.498 4.644 4.170 -0.040 0.000 0.294 143 I C 0.633 176.831 176.117 0.134 0.000 0.995 143 I CA -0.227 61.110 61.300 0.061 0.000 1.306 143 I CB 1.691 39.669 38.000 -0.038 0.000 1.407 143 I HN 0.774 nan 8.210 nan 0.000 0.501 144 G N 5.894 114.712 108.800 0.030 0.000 2.706 144 G HA2 0.673 4.609 3.960 -0.040 0.000 0.297 144 G HA3 0.673 4.609 3.960 -0.040 0.000 0.297 144 G C -1.159 173.782 174.900 0.067 0.000 1.403 144 G CA -0.522 44.645 45.100 0.110 0.000 0.954 144 G HN 0.453 nan 8.290 nan 0.000 0.500 145 I N 1.960 122.584 120.570 0.090 0.000 2.312 145 I HA 0.235 4.381 4.170 -0.040 0.000 0.290 145 I C -0.939 175.244 176.117 0.110 0.000 1.008 145 I CA -0.708 60.659 61.300 0.110 0.000 1.226 145 I CB 1.591 39.660 38.000 0.115 0.000 1.371 145 I HN 0.221 nan 8.210 nan 0.000 0.468 146 D N 6.785 127.267 120.400 0.137 0.000 2.280 146 D HA 0.337 4.953 4.640 -0.040 0.000 0.236 146 D C -0.477 175.914 176.300 0.151 0.000 1.082 146 D CA -0.148 53.931 54.000 0.132 0.000 0.834 146 D CB 2.421 43.350 40.800 0.214 0.000 1.100 146 D HN 0.045 nan 8.370 nan 0.000 0.486 147 V N 3.952 123.922 119.914 0.094 0.000 2.325 147 V HA 0.189 4.285 4.120 -0.040 0.000 0.280 147 V C 0.289 176.436 176.094 0.089 0.000 1.016 147 V CA -0.825 61.539 62.300 0.106 0.000 0.818 147 V CB 0.674 32.545 31.823 0.080 0.000 1.019 147 V HN 0.530 nan 8.190 nan 0.000 0.434 148 N N 1.896 120.702 118.700 0.176 0.000 2.708 148 N HA -0.185 4.530 4.740 -0.040 0.000 0.251 148 N C -0.021 175.496 175.510 0.012 0.000 1.123 148 N CA 1.612 54.800 53.050 0.230 0.000 0.739 148 N CB -0.650 37.956 38.487 0.198 0.000 1.113 148 N HN 0.835 nan 8.380 nan 0.000 0.561 149 S N -1.316 114.140 115.700 -0.406 0.000 2.565 149 S HA 0.433 4.879 4.470 -0.040 0.000 0.274 149 S C 0.320 174.232 174.600 -1.147 0.000 1.144 149 S CA -0.652 57.018 58.200 -0.883 0.000 0.849 149 S CB 0.764 63.743 63.200 -0.368 0.000 1.103 149 S HN 0.014 nan 8.310 nan 0.000 0.455 150 I N 2.785 122.571 120.570 -1.307 0.000 2.928 150 I HA 0.253 4.399 4.170 -0.040 0.000 0.266 150 I C 0.902 176.782 176.117 -0.395 0.000 1.234 150 I CA 0.806 61.658 61.300 -0.746 0.000 1.483 150 I CB -0.140 37.431 38.000 -0.715 0.000 1.097 150 I HN 0.521 nan 8.210 nan 0.000 0.455 151 R N 1.266 121.534 120.500 -0.386 0.000 2.325 151 R HA 0.243 4.558 4.340 -0.040 0.000 0.323 151 R C 0.287 176.560 176.300 -0.046 0.000 1.177 151 R CA -0.162 55.871 56.100 -0.112 0.000 1.018 151 R CB -0.043 30.203 30.300 -0.089 0.000 1.070 151 R HN 0.196 nan 8.270 nan 0.000 0.495 152 S N 2.908 118.630 115.700 0.035 0.000 2.558 152 S HA -0.025 4.421 4.470 -0.040 0.000 0.288 152 S C 1.849 176.469 174.600 0.034 0.000 1.318 152 S CA -0.324 57.904 58.200 0.047 0.000 1.056 152 S CB 0.447 63.699 63.200 0.087 0.000 0.853 152 S HN 0.655 nan 8.310 nan 0.000 0.505 153 I N -1.618 118.976 120.570 0.039 0.000 3.251 153 I HA 0.342 4.487 4.170 -0.040 0.000 0.277 153 I C 0.449 176.590 176.117 0.040 0.000 1.268 153 I CA 0.529 61.851 61.300 0.036 0.000 1.449 153 I CB 0.028 38.054 38.000 0.043 0.000 1.083 153 I HN 0.302 nan 8.210 nan 0.000 0.464 154 K N 0.404 120.833 120.400 0.048 0.000 2.557 154 K HA 0.484 4.780 4.320 -0.040 0.000 0.257 154 K C -1.061 175.570 176.600 0.052 0.000 0.933 154 K CA -0.378 55.938 56.287 0.047 0.000 0.820 154 K CB 2.076 34.612 32.500 0.060 0.000 1.330 154 K HN 0.068 nan 8.250 nan 0.000 0.432 155 T N 1.849 116.424 114.554 0.035 0.000 2.906 155 T HA 0.625 4.951 4.350 -0.040 0.000 0.295 155 T C -1.891 172.851 174.700 0.070 0.000 1.061 155 T CA -0.410 61.714 62.100 0.039 0.000 1.000 155 T CB 1.401 70.211 68.868 -0.096 0.000 1.103 155 T HN 0.498 nan 8.240 nan 0.000 0.486 156 Q N 3.444 123.325 119.800 0.135 0.000 2.295 156 Q HA 0.510 4.826 4.340 -0.040 0.000 0.259 156 Q C -2.932 173.212 176.000 0.240 0.000 0.966 156 Q CA -1.786 54.118 55.803 0.168 0.000 0.763 156 Q CB 1.998 30.843 28.738 0.178 0.000 1.283 156 Q HN 0.335 nan 8.270 nan 0.000 0.445 157 P HA 0.293 nan 4.420 nan 0.000 0.271 157 P C -1.180 176.219 177.300 0.166 0.000 1.218 157 P CA 0.033 63.239 63.100 0.178 0.000 0.780 157 P CB 0.253 32.017 31.700 0.107 0.000 0.901 158 F N -0.868 118.997 119.950 -0.141 0.000 2.631 158 F HA 0.535 5.038 4.527 -0.040 0.000 0.308 158 F C -1.029 174.675 175.800 -0.160 0.000 1.097 158 F CA -1.422 56.270 58.000 -0.513 0.000 0.952 158 F CB 1.504 39.856 39.000 -1.080 0.000 1.307 158 F HN 0.159 nan 8.300 nan 0.000 0.450 159 Q N 2.873 122.719 119.800 0.077 0.000 2.274 159 Q HA 0.470 4.786 4.340 -0.040 0.000 0.256 159 Q C -1.332 174.763 176.000 0.158 0.000 0.927 159 Q CA -1.028 54.820 55.803 0.075 0.000 0.939 159 Q CB 1.544 30.387 28.738 0.174 0.000 1.201 159 Q HN 0.889 nan 8.270 nan 0.000 0.426 160 L N 4.170 125.389 121.223 -0.006 0.000 2.367 160 L HA 0.173 4.489 4.340 -0.040 0.000 0.275 160 L C -0.600 176.223 176.870 -0.079 0.000 1.129 160 L CA 0.445 55.344 54.840 0.099 0.000 0.839 160 L CB 0.927 43.019 42.059 0.055 0.000 1.133 160 L HN 0.576 nan 8.230 nan 0.000 0.453 161 D N 3.985 124.164 120.400 -0.369 0.000 2.485 161 D HA 0.077 4.693 4.640 -0.040 0.000 0.221 161 D C -0.359 175.831 176.300 -0.184 0.000 1.112 161 D CA -0.364 53.369 54.000 -0.445 0.000 0.911 161 D CB 0.125 40.368 40.800 -0.929 0.000 1.019 161 D HN 0.442 nan 8.370 nan 0.000 0.516 162 N N 1.839 120.499 118.700 -0.067 0.000 2.236 162 N HA -0.017 4.699 4.740 -0.040 0.000 0.274 162 N C 1.405 176.925 175.510 0.017 0.000 1.339 162 N CA 1.564 54.615 53.050 0.001 0.000 0.845 162 N CB 0.282 38.765 38.487 -0.006 0.000 1.091 162 N HN 0.695 nan 8.380 nan 0.000 0.489 163 G N 2.024 110.864 108.800 0.067 0.000 2.184 163 G HA2 -0.263 3.673 3.960 -0.040 0.000 0.264 163 G HA3 -0.263 3.673 3.960 -0.040 0.000 0.264 163 G C 0.049 175.005 174.900 0.093 0.000 0.975 163 G CA 0.204 45.352 45.100 0.080 0.000 0.642 163 G HN 0.614 nan 8.290 nan 0.000 0.536 164 Q N -0.059 119.795 119.800 0.090 0.000 2.260 164 Q HA 0.561 4.877 4.340 -0.040 0.000 0.242 164 Q C 0.580 176.695 176.000 0.191 0.000 0.932 164 Q CA -0.556 55.308 55.803 0.102 0.000 0.891 164 Q CB 1.778 30.538 28.738 0.037 0.000 1.222 164 Q HN 0.241 nan 8.270 nan 0.000 0.453 165 V N 1.269 121.240 119.914 0.096 0.000 2.555 165 V HA 0.407 4.503 4.120 -0.040 0.000 0.286 165 V C 0.081 176.117 176.094 -0.096 0.000 1.044 165 V CA -0.378 61.923 62.300 0.001 0.000 1.026 165 V CB 0.804 32.563 31.823 -0.108 0.000 0.981 165 V HN 0.797 nan 8.190 nan 0.000 0.480 166 A N 5.136 127.673 122.820 -0.471 0.000 2.337 166 A HA 0.739 5.034 4.320 -0.040 0.000 0.329 166 A C -0.296 176.909 177.584 -0.632 0.000 1.146 166 A CA -0.811 50.699 52.037 -0.879 0.000 0.800 166 A CB 0.715 18.745 19.000 -1.616 0.000 1.220 166 A HN 0.750 nan 8.150 nan 0.000 0.472 167 N N 0.775 119.200 118.700 -0.458 0.000 2.400 167 N HA 0.541 5.257 4.740 -0.040 0.000 0.288 167 N C -1.090 174.206 175.510 -0.356 0.000 1.024 167 N CA -0.205 52.661 53.050 -0.307 0.000 0.894 167 N CB 1.911 40.290 38.487 -0.181 0.000 1.173 167 N HN 0.314 nan 8.380 nan 0.000 0.487 168 V N 1.744 121.398 119.914 -0.434 0.000 2.604 168 V HA 0.533 4.629 4.120 -0.040 0.000 0.305 168 V C -0.215 175.657 176.094 -0.370 0.000 1.043 168 V CA -0.770 61.238 62.300 -0.487 0.000 0.888 168 V CB 2.231 33.466 31.823 -0.980 0.000 0.995 168 V HN 0.296 nan 8.190 nan 0.000 0.429 169 V N 5.725 125.516 119.914 -0.204 0.000 2.577 169 V HA 0.568 4.664 4.120 -0.040 0.000 0.303 169 V C -0.603 175.433 176.094 -0.096 0.000 1.042 169 V CA -0.343 61.876 62.300 -0.136 0.000 0.872 169 V CB 1.870 33.630 31.823 -0.105 0.000 0.998 169 V HN 0.706 nan 8.190 nan 0.000 0.423 170 I N 4.512 125.033 120.570 -0.081 0.000 2.447 170 I HA 0.564 4.710 4.170 -0.040 0.000 0.287 170 I C -0.417 175.621 176.117 -0.131 0.000 1.023 170 I CA -0.515 60.758 61.300 -0.046 0.000 1.083 170 I CB 1.990 40.028 38.000 0.064 0.000 1.245 170 I HN 0.518 nan 8.210 nan 0.000 0.434 171 K N 5.431 125.638 120.400 -0.322 0.000 2.371 171 K HA 0.469 4.765 4.320 -0.040 0.000 0.251 171 K C -1.978 174.359 176.600 -0.439 0.000 0.934 171 K CA -0.710 55.294 56.287 -0.473 0.000 0.798 171 K CB 2.307 34.377 32.500 -0.717 0.000 1.204 171 K HN 0.484 nan 8.250 nan 0.000 0.427 172 Y N 2.932 122.830 120.300 -0.670 0.000 2.326 172 Y HA 0.323 4.849 4.550 -0.040 0.000 0.329 172 Y C -1.344 174.346 175.900 -0.350 0.000 0.973 172 Y CA -0.890 56.853 58.100 -0.596 0.000 1.162 172 Y CB 1.367 39.093 38.460 -1.224 0.000 1.147 172 Y HN 0.560 nan 8.280 nan 0.000 0.456 173 D N 5.435 125.441 120.400 -0.657 0.000 2.373 173 D HA 0.320 4.936 4.640 -0.040 0.000 0.227 173 D C 0.713 176.583 176.300 -0.718 0.000 1.091 173 D CA 0.137 53.850 54.000 -0.479 0.000 0.840 173 D CB 1.953 42.615 40.800 -0.231 0.000 1.060 173 D HN 0.814 nan 8.370 nan 0.000 0.502 174 A N 2.222 124.742 122.820 -0.499 0.000 1.940 174 A HA -0.171 4.125 4.320 -0.040 0.000 0.219 174 A C 2.160 179.629 177.584 -0.192 0.000 1.176 174 A CA 1.353 53.211 52.037 -0.298 0.000 0.631 174 A CB -0.074 18.913 19.000 -0.021 0.000 0.814 174 A HN 0.466 nan 8.150 nan 0.000 0.446 175 S N 0.262 115.865 115.700 -0.162 0.000 2.356 175 S HA -0.142 4.304 4.470 -0.040 0.000 0.223 175 S C 2.232 176.764 174.600 -0.115 0.000 1.032 175 S CA 1.803 59.939 58.200 -0.108 0.000 1.005 175 S CB -0.333 62.814 63.200 -0.088 0.000 0.867 175 S HN 0.904 nan 8.310 nan 0.000 0.449 176 S N 0.218 115.823 115.700 -0.158 0.000 2.524 176 S HA 0.232 4.678 4.470 -0.040 0.000 0.216 176 S C 0.534 175.049 174.600 -0.141 0.000 0.987 176 S CA 0.001 58.120 58.200 -0.134 0.000 0.909 176 S CB -0.265 62.852 63.200 -0.138 0.000 0.781 176 S HN 0.435 nan 8.310 nan 0.000 0.521 177 K N 0.245 120.505 120.400 -0.233 0.000 3.281 177 K HA -0.120 4.176 4.320 -0.040 0.000 0.295 177 K C -0.780 175.764 176.600 -0.095 0.000 1.233 177 K CA 0.745 56.928 56.287 -0.173 0.000 0.866 177 K CB -2.108 30.397 32.500 0.008 0.000 1.265 177 K HN 0.533 nan 8.250 nan 0.000 0.482 178 I N 1.524 121.972 120.570 -0.203 0.000 2.342 178 I HA 0.219 4.364 4.170 -0.040 0.000 0.291 178 I C 0.339 176.513 176.117 0.095 0.000 1.010 178 I CA -0.670 60.608 61.300 -0.038 0.000 1.308 178 I CB 1.023 38.964 38.000 -0.097 0.000 1.400 178 I HN 0.083 nan 8.210 nan 0.000 0.488 179 L N 8.181 129.559 121.223 0.258 0.000 2.276 179 L HA 0.447 4.763 4.340 -0.040 0.000 0.286 179 L C -0.752 176.288 176.870 0.284 0.000 1.024 179 L CA -0.418 54.618 54.840 0.326 0.000 0.826 179 L CB 0.269 42.526 42.059 0.329 0.000 1.211 179 L HN 0.686 nan 8.230 nan 0.000 0.422 180 H N 3.339 122.438 119.070 0.049 0.000 2.529 180 H HA 0.865 5.397 4.556 -0.039 0.000 0.348 180 H C -0.977 174.382 175.328 0.051 0.000 1.079 180 H CA -0.936 55.135 56.048 0.038 0.000 1.198 180 H CB 1.551 31.315 29.762 0.002 0.000 1.521 180 H HN 0.607 nan 8.280 nan 0.000 0.514 181 A N 3.064 125.968 122.820 0.140 0.000 2.401 181 A HA 0.685 4.981 4.320 -0.040 0.000 0.310 181 A C -1.126 176.516 177.584 0.096 0.000 1.075 181 A CA -0.791 51.301 52.037 0.090 0.000 0.746 181 A CB 1.646 20.722 19.000 0.127 0.000 1.277 181 A HN 0.530 nan 8.150 nan 0.000 0.425 182 V N 2.650 122.600 119.914 0.060 0.000 2.760 182 V HA 0.555 4.651 4.120 -0.040 0.000 0.309 182 V C -1.002 175.105 176.094 0.021 0.000 1.077 182 V CA -0.642 61.690 62.300 0.053 0.000 0.910 182 V CB 1.834 33.669 31.823 0.018 0.000 1.008 182 V HN 0.838 nan 8.190 nan 0.000 0.424 183 L N 5.449 126.699 121.223 0.045 0.000 2.381 183 L HA 0.814 5.129 4.340 -0.040 0.000 0.274 183 L C -1.327 175.525 176.870 -0.030 0.000 0.988 183 L CA -0.344 54.467 54.840 -0.050 0.000 0.824 183 L CB 1.941 43.958 42.059 -0.070 0.000 1.263 183 L HN 0.517 nan 8.230 nan 0.000 0.410 184 V N 5.414 125.232 119.914 -0.159 0.000 2.709 184 V HA 0.395 4.491 4.120 -0.040 0.000 0.308 184 V C -1.307 174.679 176.094 -0.180 0.000 1.062 184 V CA -0.592 61.647 62.300 -0.102 0.000 0.901 184 V CB 2.131 33.906 31.823 -0.081 0.000 1.003 184 V HN 0.594 nan 8.190 nan 0.000 0.425 185 Y N 5.532 125.829 120.300 -0.005 0.000 2.478 185 Y HA 0.383 4.909 4.550 -0.039 0.000 0.329 185 Y C -1.773 174.114 175.900 -0.023 0.000 0.967 185 Y CA -2.232 55.860 58.100 -0.013 0.000 1.255 185 Y CB 1.894 40.387 38.460 0.056 0.000 1.103 185 Y HN 0.489 nan 8.280 nan 0.000 0.497 186 P HA -0.197 nan 4.420 nan 0.000 0.218 186 P C 1.599 178.932 177.300 0.055 0.000 1.148 186 P CA 2.014 65.144 63.100 0.049 0.000 0.822 186 P CB 0.328 32.036 31.700 0.012 0.000 0.784 187 S N -0.840 114.907 115.700 0.079 0.000 2.382 187 S HA -0.145 4.300 4.470 -0.040 0.000 0.228 187 S C 1.928 176.541 174.600 0.021 0.000 1.027 187 S CA 1.786 60.007 58.200 0.036 0.000 0.991 187 S CB -1.311 61.900 63.200 0.019 0.000 0.823 187 S HN 0.291 nan 8.310 nan 0.000 0.469 188 S N -0.840 114.884 115.700 0.041 0.000 2.526 188 S HA 0.550 4.996 4.470 -0.040 0.000 0.220 188 S C 1.552 176.173 174.600 0.034 0.000 1.017 188 S CA 0.470 58.685 58.200 0.025 0.000 0.930 188 S CB 0.076 63.281 63.200 0.009 0.000 0.856 188 S HN 1.495 nan 8.310 nan 0.000 0.497 189 G N 1.427 110.258 108.800 0.052 0.000 2.179 189 G HA2 -0.122 3.814 3.960 -0.040 0.000 0.260 189 G HA3 -0.122 3.814 3.960 -0.040 0.000 0.260 189 G C 0.323 175.227 174.900 0.006 0.000 0.977 189 G CA -0.040 45.074 45.100 0.024 0.000 0.641 189 G HN 1.352 nan 8.290 nan 0.000 0.533 190 A N -0.128 122.717 122.820 0.041 0.000 2.477 190 A HA 0.643 4.938 4.320 -0.040 0.000 0.246 190 A C 0.348 177.842 177.584 -0.150 0.000 1.078 190 A CA 0.517 52.520 52.037 -0.056 0.000 0.770 190 A CB 0.215 19.273 19.000 0.096 0.000 1.011 190 A HN 0.917 nan 8.150 nan 0.000 0.494 191 I N 1.946 122.292 120.570 -0.374 0.000 2.466 191 I HA 0.388 4.534 4.170 -0.040 0.000 0.289 191 I C -1.395 174.435 176.117 -0.479 0.000 1.026 191 I CA -0.325 60.804 61.300 -0.285 0.000 1.078 191 I CB 1.759 39.675 38.000 -0.139 0.000 1.249 191 I HN 0.642 nan 8.210 nan 0.000 0.429 192 Y N 3.093 123.420 120.300 0.045 0.000 2.409 192 Y HA 0.640 5.165 4.550 -0.040 0.000 0.343 192 Y C 0.333 176.262 175.900 0.048 0.000 0.973 192 Y CA -0.856 57.284 58.100 0.066 0.000 1.064 192 Y CB 2.409 40.920 38.460 0.085 0.000 1.207 192 Y HN 0.510 nan 8.280 nan 0.000 0.452 193 T N 1.541 116.216 114.554 0.201 0.000 2.900 193 T HA 0.822 5.148 4.350 -0.040 0.000 0.295 193 T C -1.182 173.603 174.700 0.141 0.000 1.044 193 T CA -0.682 61.502 62.100 0.140 0.000 0.995 193 T CB 1.880 70.803 68.868 0.091 0.000 1.072 193 T HN 0.731 nan 8.240 nan 0.000 0.473 194 I N 1.167 121.814 120.570 0.128 0.000 2.775 194 I HA 0.722 4.868 4.170 -0.040 0.000 0.295 194 I C -1.721 174.469 176.117 0.121 0.000 1.287 194 I CA -0.873 60.497 61.300 0.117 0.000 1.029 194 I CB 1.736 39.804 38.000 0.114 0.000 1.282 194 I HN 1.207 nan 8.210 nan 0.000 0.426 195 A N 5.019 127.900 122.820 0.102 0.000 2.594 195 A HA 0.879 5.175 4.320 -0.040 0.000 0.295 195 A C -1.522 176.113 177.584 0.085 0.000 1.071 195 A CA -0.386 51.715 52.037 0.106 0.000 0.685 195 A CB 2.122 21.165 19.000 0.071 0.000 1.285 195 A HN 0.646 nan 8.150 nan 0.000 0.405 196 E N 0.395 120.653 120.200 0.097 0.000 2.401 196 E HA 0.546 4.872 4.350 -0.040 0.000 0.280 196 E C -1.730 174.928 176.600 0.097 0.000 1.039 196 E CA -0.508 55.941 56.400 0.083 0.000 0.814 196 E CB 1.193 30.945 29.700 0.087 0.000 1.275 196 E HN 0.588 nan 8.360 nan 0.000 0.448 197 I N 2.214 122.829 120.570 0.075 0.000 2.416 197 I HA 0.365 4.511 4.170 -0.040 0.000 0.288 197 I C -0.514 175.671 176.117 0.113 0.000 1.051 197 I CA -0.611 60.738 61.300 0.081 0.000 1.375 197 I CB 0.821 38.848 38.000 0.045 0.000 1.407 197 I HN 0.160 nan 8.210 nan 0.000 0.516 198 V N 5.249 125.271 119.914 0.179 0.000 2.567 198 V HA 0.181 4.276 4.120 -0.040 0.000 0.298 198 V C -0.584 175.632 176.094 0.203 0.000 1.047 198 V CA -0.680 61.722 62.300 0.170 0.000 0.880 198 V CB 1.933 33.857 31.823 0.169 0.000 1.009 198 V HN 0.611 nan 8.190 nan 0.000 0.429 199 D N 3.660 124.119 120.400 0.099 0.000 2.441 199 D HA 0.192 4.808 4.640 -0.040 0.000 0.221 199 D C 1.227 177.510 176.300 -0.029 0.000 1.156 199 D CA -0.160 53.876 54.000 0.059 0.000 0.896 199 D CB 1.833 42.630 40.800 -0.004 0.000 1.028 199 D HN 0.435 nan 8.370 nan 0.000 0.509 200 V N 2.627 122.513 119.914 -0.047 0.000 2.568 200 V HA -0.211 3.885 4.120 -0.040 0.000 0.253 200 V C 1.831 177.732 176.094 -0.321 0.000 1.072 200 V CA 1.190 63.400 62.300 -0.149 0.000 1.084 200 V CB -0.651 31.073 31.823 -0.165 0.000 0.676 200 V HN 0.357 nan 8.190 nan 0.000 0.469 201 K N 0.262 120.331 120.400 -0.551 0.000 2.283 201 K HA -0.078 4.218 4.320 -0.040 0.000 0.202 201 K C 2.078 178.345 176.600 -0.554 0.000 1.048 201 K CA 1.490 57.107 56.287 -1.117 0.000 0.948 201 K CB -0.161 31.639 32.500 -1.168 0.000 0.742 201 K HN 0.641 nan 8.250 nan 0.000 0.458 202 Q N -0.137 119.509 119.800 -0.258 0.000 2.360 202 Q HA 0.041 4.357 4.340 -0.040 0.000 0.202 202 Q C 1.335 177.325 176.000 -0.017 0.000 0.915 202 Q CA 0.218 55.962 55.803 -0.098 0.000 0.943 202 Q CB 0.796 29.499 28.738 -0.059 0.000 1.064 202 Q HN 0.078 nan 8.270 nan 0.000 0.511 203 V N -0.436 119.470 119.914 -0.014 0.000 3.054 203 V HA 0.120 4.216 4.120 -0.040 0.000 0.227 203 V C 0.696 176.861 176.094 0.119 0.000 1.252 203 V CA 0.299 62.635 62.300 0.060 0.000 1.279 203 V CB 0.401 32.258 31.823 0.056 0.000 1.118 203 V HN 0.121 nan 8.190 nan 0.000 0.504 204 L N 2.598 123.901 121.223 0.133 0.000 2.379 204 L HA 0.438 4.754 4.340 -0.040 0.000 0.269 204 L C -2.260 174.880 176.870 0.449 0.000 1.084 204 L CA -1.683 53.298 54.840 0.235 0.000 0.802 204 L CB 0.997 43.180 42.059 0.206 0.000 1.175 204 L HN 0.137 nan 8.230 nan 0.000 0.448 205 P HA 0.137 nan 4.420 nan 0.000 0.277 205 P C -0.182 177.269 177.300 0.251 0.000 1.271 205 P CA -0.434 62.857 63.100 0.318 0.000 0.795 205 P CB 0.887 32.700 31.700 0.189 0.000 1.101 206 E N -0.524 119.599 120.200 -0.129 0.000 2.118 206 E HA -0.142 4.184 4.350 -0.040 0.000 0.195 206 E C -0.140 176.353 176.600 -0.178 0.000 0.992 206 E CA 1.500 57.628 56.400 -0.453 0.000 0.804 206 E CB -0.097 29.305 29.700 -0.496 0.000 0.741 206 E HN 0.459 nan 8.360 nan 0.000 0.458 207 W N 0.445 121.732 121.300 -0.021 0.000 2.587 207 W HA 0.402 5.041 4.660 -0.035 0.000 0.324 207 W C -0.504 176.032 176.519 0.027 0.000 1.040 207 W CA -0.797 56.550 57.345 0.004 0.000 1.222 207 W CB 1.424 30.833 29.460 -0.085 0.000 1.381 207 W HN -0.258 nan 8.180 nan 0.000 0.483 208 V N -0.662 119.394 119.914 0.236 0.000 3.130 208 V HA 0.640 4.735 4.120 -0.040 0.000 0.310 208 V C -1.068 175.072 176.094 0.077 0.000 1.158 208 V CA -1.026 61.350 62.300 0.127 0.000 1.029 208 V CB 2.165 34.023 31.823 0.058 0.000 1.057 208 V HN 0.337 nan 8.190 nan 0.000 0.436 209 D N 1.428 121.828 120.400 -0.000 0.000 2.163 209 D HA 0.652 5.267 4.640 -0.040 0.000 0.248 209 D C -0.281 175.884 176.300 -0.225 0.000 1.035 209 D CA 0.042 54.005 54.000 -0.062 0.000 0.872 209 D CB 1.962 42.728 40.800 -0.057 0.000 1.183 209 D HN 1.018 nan 8.370 nan 0.000 0.445 210 V N -0.748 119.019 119.914 -0.245 0.000 2.555 210 V HA 1.036 5.132 4.120 -0.040 0.000 0.302 210 V C 0.233 176.135 176.094 -0.320 0.000 1.038 210 V CA -0.416 61.637 62.300 -0.412 0.000 0.887 210 V CB 1.367 32.946 31.823 -0.406 0.000 0.991 210 V HN 0.591 nan 8.190 nan 0.000 0.434 211 G N 2.942 111.279 108.800 -0.772 0.000 2.606 211 G HA2 0.657 4.593 3.960 -0.040 0.000 0.300 211 G HA3 0.657 4.593 3.960 -0.040 0.000 0.300 211 G C -1.942 172.552 174.900 -0.676 0.000 1.360 211 G CA -0.998 43.748 45.100 -0.590 0.000 0.783 211 G HN 0.882 nan 8.290 nan 0.000 0.484 212 L N 0.351 121.315 121.223 -0.432 0.000 2.381 212 L HA 0.794 5.110 4.340 -0.040 0.000 0.268 212 L C -0.116 176.714 176.870 -0.066 0.000 0.997 212 L CA -0.873 53.771 54.840 -0.326 0.000 0.818 212 L CB 2.318 43.968 42.059 -0.680 0.000 1.310 212 L HN 0.580 nan 8.230 nan 0.000 0.416 213 S N 0.654 116.326 115.700 -0.046 0.000 2.549 213 S HA 0.913 5.359 4.470 -0.040 0.000 0.280 213 S C -0.772 173.703 174.600 -0.209 0.000 1.109 213 S CA -0.338 57.787 58.200 -0.125 0.000 0.905 213 S CB 1.984 65.048 63.200 -0.227 0.000 1.081 213 S HN 0.813 nan 8.310 nan 0.000 0.477 214 G N 1.007 109.656 108.800 -0.252 0.000 2.660 214 G HA2 0.846 4.782 3.960 -0.040 0.000 0.294 214 G HA3 0.846 4.782 3.960 -0.040 0.000 0.294 214 G C -1.346 173.344 174.900 -0.349 0.000 1.369 214 G CA -0.250 44.609 45.100 -0.402 0.000 0.912 214 G HN 1.183 nan 8.290 nan 0.000 0.479 215 A N 0.265 122.831 122.820 -0.424 0.000 2.547 215 A HA 0.898 5.194 4.320 -0.040 0.000 0.297 215 A C -0.028 177.554 177.584 -0.004 0.000 1.056 215 A CA -0.059 51.877 52.037 -0.168 0.000 0.688 215 A CB 1.399 20.329 19.000 -0.116 0.000 1.282 215 A HN 1.642 nan 8.150 nan 0.000 0.400 216 T N -0.388 114.241 114.554 0.125 0.000 2.948 216 T HA 0.753 5.078 4.350 -0.040 0.000 0.285 216 T C 0.802 175.658 174.700 0.260 0.000 1.019 216 T CA -0.042 62.197 62.100 0.233 0.000 1.013 216 T CB 1.274 70.290 68.868 0.246 0.000 1.117 216 T HN 1.626 nan 8.240 nan 0.000 0.533 217 G N -0.748 108.184 108.800 0.219 0.000 2.699 217 G HA2 0.434 4.370 3.960 -0.040 0.000 0.246 217 G HA3 0.434 4.370 3.960 -0.040 0.000 0.246 217 G C 0.981 176.002 174.900 0.201 0.000 1.219 217 G CA -0.379 44.796 45.100 0.125 0.000 0.866 217 G HN 1.119 nan 8.290 nan 0.000 0.572 218 A N -0.372 122.309 122.820 -0.232 0.000 2.208 218 A HA 0.266 4.561 4.320 -0.040 0.000 0.209 218 A C 1.160 178.717 177.584 -0.045 0.000 1.161 218 A CA 1.041 52.795 52.037 -0.471 0.000 0.782 218 A CB -0.282 18.100 19.000 -1.031 0.000 0.816 218 A HN 0.779 nan 8.150 nan 0.000 0.477 219 Q N -1.088 118.625 119.800 -0.146 0.000 2.433 219 Q HA 0.551 4.866 4.340 -0.040 0.000 0.279 219 Q C -0.329 175.079 176.000 -0.988 0.000 1.105 219 Q CA -1.104 54.409 55.803 -0.483 0.000 0.815 219 Q CB 1.183 29.708 28.738 -0.356 0.000 1.403 219 Q HN 0.223 nan 8.270 nan 0.000 0.435 220 R N 1.043 120.594 120.500 -1.582 0.000 2.485 220 R HA -0.134 4.182 4.340 -0.040 0.000 0.304 220 R C -0.689 175.118 176.300 -0.822 0.000 0.934 220 R CA 1.261 56.322 56.100 -1.731 0.000 1.102 220 R CB -0.148 29.563 30.300 -0.981 0.000 0.906 220 R HN 0.858 nan 8.270 nan 0.000 0.407 221 D N 1.009 121.061 120.400 -0.580 0.000 3.046 221 D HA -0.204 4.412 4.640 -0.040 0.000 0.210 221 D C -0.641 175.667 176.300 0.013 0.000 1.124 221 D CA 1.636 55.575 54.000 -0.102 0.000 0.986 221 D CB -1.073 39.596 40.800 -0.219 0.000 1.118 221 D HN 0.667 nan 8.370 nan 0.000 0.416 222 A N 0.039 122.834 122.820 -0.043 0.000 2.922 222 A HA 0.622 4.918 4.320 -0.040 0.000 0.298 222 A C 0.627 178.288 177.584 0.127 0.000 1.588 222 A CA 0.841 52.886 52.037 0.014 0.000 1.288 222 A CB 0.005 18.950 19.000 -0.091 0.000 1.130 222 A HN 0.478 nan 8.150 nan 0.000 0.557 223 A N 1.948 124.869 122.820 0.168 0.000 2.588 223 A HA 0.917 5.213 4.320 -0.040 0.000 0.290 223 A C -0.686 176.970 177.584 0.119 0.000 1.136 223 A CA -0.239 51.909 52.037 0.185 0.000 0.681 223 A CB 1.229 20.373 19.000 0.239 0.000 1.282 223 A HN 0.978 nan 8.150 nan 0.000 0.421 224 E N -0.984 119.249 120.200 0.055 0.000 2.422 224 E HA 0.549 4.875 4.350 -0.040 0.000 0.280 224 E C -0.773 175.690 176.600 -0.229 0.000 1.091 224 E CA -0.473 55.884 56.400 -0.073 0.000 0.849 224 E CB 0.912 30.558 29.700 -0.091 0.000 1.353 224 E HN 0.884 nan 8.360 nan 0.000 0.449 225 T N -1.291 113.120 114.554 -0.238 0.000 2.874 225 T HA 0.469 4.795 4.350 -0.040 0.000 0.281 225 T C -0.407 173.993 174.700 -0.499 0.000 0.994 225 T CA -0.421 61.543 62.100 -0.227 0.000 1.015 225 T CB 0.525 69.352 68.868 -0.069 0.000 1.028 225 T HN 0.589 nan 8.240 nan 0.000 0.523 226 H N -0.054 119.036 119.070 0.035 0.000 2.538 226 H HA 0.351 4.882 4.556 -0.040 0.000 0.239 226 H C -1.229 174.074 175.328 -0.042 0.000 1.401 226 H CA -0.806 55.252 56.048 0.015 0.000 1.499 226 H CB 0.243 29.985 29.762 -0.033 0.000 1.624 226 H HN 0.552 nan 8.280 nan 0.000 0.524 227 D N 1.727 122.144 120.400 0.030 0.000 2.198 227 D HA 0.292 4.907 4.640 -0.040 0.000 0.245 227 D C -0.047 176.109 176.300 -0.240 0.000 1.079 227 D CA -0.422 53.486 54.000 -0.154 0.000 0.854 227 D CB 2.557 43.219 40.800 -0.229 0.000 1.148 227 D HN 0.127 nan 8.370 nan 0.000 0.456 228 V N 2.976 122.709 119.914 -0.301 0.000 2.495 228 V HA 0.164 4.260 4.120 -0.040 0.000 0.298 228 V C -0.085 175.965 176.094 -0.074 0.000 1.031 228 V CA -0.561 61.673 62.300 -0.109 0.000 0.871 228 V CB 1.309 33.095 31.823 -0.061 0.000 0.988 228 V HN 0.524 nan 8.190 nan 0.000 0.432 229 Y N 1.767 122.317 120.300 0.417 0.000 2.524 229 Y HA 0.275 4.801 4.550 -0.040 0.000 0.270 229 Y C 1.249 177.366 175.900 0.362 0.000 1.094 229 Y CA 0.337 58.668 58.100 0.386 0.000 1.276 229 Y CB 0.605 39.199 38.460 0.222 0.000 1.130 229 Y HN 0.715 nan 8.280 nan 0.000 0.536 230 S N -2.115 113.909 115.700 0.541 0.000 2.565 230 S HA 0.534 4.980 4.470 -0.040 0.000 0.269 230 S C -2.004 172.973 174.600 0.628 0.000 1.153 230 S CA -0.747 57.656 58.200 0.339 0.000 0.835 230 S CB 2.227 65.577 63.200 0.250 0.000 1.122 230 S HN 0.190 nan 8.310 nan 0.000 0.462 231 W N 2.201 123.719 121.300 0.364 0.000 3.775 231 W HA 0.638 5.276 4.660 -0.036 0.000 0.315 231 W C -1.362 175.433 176.519 0.460 0.000 1.169 231 W CA -0.283 57.375 57.345 0.523 0.000 1.266 231 W CB 1.425 31.312 29.460 0.713 0.000 1.269 231 W HN 1.262 nan 8.180 nan 0.000 0.471 232 S N 4.546 120.406 115.700 0.268 0.000 2.568 232 S HA 0.913 5.359 4.470 -0.040 0.000 0.293 232 S C -1.521 172.813 174.600 -0.443 0.000 1.089 232 S CA -0.641 57.440 58.200 -0.199 0.000 0.945 232 S CB 2.820 65.959 63.200 -0.102 0.000 1.077 232 S HN 0.688 nan 8.310 nan 0.000 0.485 233 F N 1.177 120.446 119.950 -1.134 0.000 2.628 233 F HA 0.586 5.089 4.527 -0.041 0.000 0.309 233 F C -1.825 173.544 175.800 -0.719 0.000 1.108 233 F CA -0.399 57.024 58.000 -0.962 0.000 0.971 233 F CB 1.811 39.939 39.000 -1.453 0.000 1.279 233 F HN 0.952 nan 8.300 nan 0.000 0.441 234 Q N 4.611 123.749 119.800 -1.104 0.000 2.309 234 Q HA 0.887 5.202 4.340 -0.040 0.000 0.273 234 Q C -2.218 173.324 176.000 -0.763 0.000 1.040 234 Q CA -1.179 54.206 55.803 -0.696 0.000 0.834 234 Q CB 2.375 30.884 28.738 -0.381 0.000 1.345 234 Q HN 0.965 nan 8.270 nan 0.000 0.414 235 A N 1.601 124.194 122.820 -0.377 0.000 2.486 235 A HA 0.826 5.122 4.320 -0.040 0.000 0.300 235 A C -1.131 176.438 177.584 -0.026 0.000 1.048 235 A CA -0.700 51.257 52.037 -0.132 0.000 0.696 235 A CB 2.360 21.389 19.000 0.048 0.000 1.278 235 A HN 0.594 nan 8.150 nan 0.000 0.405 236 S N 1.472 117.176 115.700 0.008 0.000 2.707 236 S HA 0.503 4.949 4.470 -0.040 0.000 0.303 236 S C -1.035 173.572 174.600 0.013 0.000 1.132 236 S CA -0.347 57.854 58.200 0.002 0.000 1.046 236 S CB 1.077 64.266 63.200 -0.019 0.000 1.004 236 S HN 0.657 nan 8.310 nan 0.000 0.483 237 L N 5.194 126.410 121.223 -0.012 0.000 2.262 237 L HA 0.464 4.779 4.340 -0.040 0.000 0.288 237 L C -2.659 174.187 176.870 -0.040 0.000 1.035 237 L CA -2.363 52.449 54.840 -0.047 0.000 0.820 237 L CB 1.543 43.504 42.059 -0.163 0.000 1.204 237 L HN 0.319 nan 8.230 nan 0.000 0.424 238 P HA 0.176 nan 4.420 nan 0.000 0.271 238 P C -0.918 176.373 177.300 -0.015 0.000 1.220 238 P CA -0.057 63.036 63.100 -0.012 0.000 0.768 238 P CB 0.927 32.624 31.700 -0.004 0.000 0.848 239 E N 0.000 120.196 120.200 -0.007 0.000 2.725 239 E HA 0.000 4.326 4.350 -0.040 0.000 0.291 239 E CA 0.000 56.400 56.400 0.001 0.000 0.976 239 E CB 0.000 29.704 29.700 0.006 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440