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 2a1f_1_A DATA FIRST_RESID 1 DATA SEQUENCE LSQPIYKRIL LKLSGEALQG EDGLGIDPAI LDRMAVEIKE LVEMGVEVSV DATA SEQUENCE VLGGGNLFRG AKLAKAGMNR VVGDHMGMLA TVMNGLAMRD SLFRADVNAK DATA SEQUENCE LMSAFQLNGI CDTYNWSEAI KMLREKRVVI FSAGTGNPFF TTDSTACLRG DATA SEQUENCE IEIEADVVLK ATKVDGVYDC XXXXXXXAKL YKNLSYAEVI DKELKVMDLS DATA SEQUENCE AFTLARDHGM PIRVFNMGKP GALRQVVTGT EEGTTICEG 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.863 176.870 -0.012 0.000 1.165 1 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 1 L CB 0.000 42.054 42.059 -0.007 0.000 0.961 2 S N 1.887 117.579 115.700 -0.015 0.000 2.558 2 S HA 0.198 4.668 4.470 -0.000 0.000 0.293 2 S C -0.043 174.542 174.600 -0.025 0.000 1.292 2 S CA -0.253 57.933 58.200 -0.022 0.000 1.063 2 S CB 0.765 63.950 63.200 -0.025 0.000 0.831 2 S HN 0.189 nan 8.310 nan 0.000 0.499 3 Q N 1.781 121.562 119.800 -0.032 0.000 2.193 3 Q HA 0.514 4.854 4.340 -0.000 0.000 0.246 3 Q C -2.601 173.370 176.000 -0.048 0.000 0.959 3 Q CA -2.413 53.370 55.803 -0.032 0.000 0.904 3 Q CB 0.219 28.939 28.738 -0.029 0.000 1.238 3 Q HN 0.475 nan 8.270 nan 0.000 0.469 4 P HA 0.127 nan 4.420 nan 0.000 0.271 4 P C 0.299 177.533 177.300 -0.110 0.000 1.216 4 P CA 0.134 63.203 63.100 -0.052 0.000 0.776 4 P CB 0.254 31.951 31.700 -0.005 0.000 0.881 5 I N -1.492 118.935 120.570 -0.238 0.000 3.956 5 I HA 0.299 4.469 4.170 -0.000 0.000 0.333 5 I C -0.375 175.461 176.117 -0.468 0.000 1.302 5 I CA -0.062 61.010 61.300 -0.380 0.000 1.122 5 I CB -0.297 37.394 38.000 -0.515 0.000 1.013 5 I HN 0.121 nan 8.210 nan 0.000 0.405 6 Y N 0.632 120.926 120.300 -0.011 0.000 2.499 6 Y HA 0.483 5.033 4.550 -0.000 0.000 0.347 6 Y C 0.755 176.656 175.900 0.001 0.000 0.987 6 Y CA -1.046 57.052 58.100 -0.003 0.000 1.044 6 Y CB 2.012 40.468 38.460 -0.007 0.000 1.245 6 Y HN -0.260 nan 8.280 nan 0.000 0.461 7 K N 0.752 121.260 120.400 0.180 0.000 2.276 7 K HA 0.182 4.502 4.320 -0.000 0.000 0.198 7 K C 0.245 176.901 176.600 0.094 0.000 1.052 7 K CA 0.387 56.736 56.287 0.105 0.000 0.984 7 K CB 0.776 33.322 32.500 0.076 0.000 0.836 7 K HN 0.426 nan 8.250 nan 0.000 0.490 8 R N 1.424 121.983 120.500 0.099 0.000 2.510 8 R HA 0.325 4.665 4.340 -0.000 0.000 0.287 8 R C -1.545 174.765 176.300 0.017 0.000 1.084 8 R CA -0.466 55.671 56.100 0.061 0.000 0.934 8 R CB 1.021 31.359 30.300 0.064 0.000 1.201 8 R HN 0.108 nan 8.270 nan 0.000 0.431 9 I N 1.312 121.880 120.570 -0.004 0.000 2.846 9 I HA 0.599 4.769 4.170 -0.000 0.000 0.307 9 I C -1.571 174.541 176.117 -0.007 0.000 1.053 9 I CA -1.297 59.960 61.300 -0.072 0.000 1.050 9 I CB 2.280 40.218 38.000 -0.104 0.000 1.239 9 I HN 0.578 nan 8.210 nan 0.000 0.439 10 L N 5.078 126.294 121.223 -0.012 0.000 2.343 10 L HA 0.512 4.852 4.340 -0.000 0.000 0.278 10 L C -1.353 175.544 176.870 0.047 0.000 0.996 10 L CA -0.801 54.070 54.840 0.053 0.000 0.831 10 L CB 1.579 43.690 42.059 0.086 0.000 1.232 10 L HN 0.691 nan 8.230 nan 0.000 0.413 11 L N 5.947 127.211 121.223 0.068 0.000 2.259 11 L HA 0.411 4.751 4.340 -0.000 0.000 0.288 11 L C -0.351 176.583 176.870 0.107 0.000 1.051 11 L CA 0.045 54.947 54.840 0.103 0.000 0.824 11 L CB 0.594 42.716 42.059 0.106 0.000 1.206 11 L HN 0.486 nan 8.230 nan 0.000 0.429 12 K N 6.377 126.846 120.400 0.114 0.000 2.276 12 K HA 0.376 4.695 4.320 -0.000 0.000 0.285 12 K C -1.474 175.171 176.600 0.074 0.000 1.062 12 K CA -0.340 56.001 56.287 0.091 0.000 0.918 12 K CB 0.409 32.959 32.500 0.083 0.000 1.055 12 K HN 0.709 nan 8.250 nan 0.000 0.477 13 L N 3.094 124.350 121.223 0.055 0.000 2.329 13 L HA 0.271 4.611 4.340 -0.000 0.000 0.279 13 L C 0.529 177.414 176.870 0.024 0.000 1.014 13 L CA -0.818 54.039 54.840 0.028 0.000 0.814 13 L CB 1.786 43.863 42.059 0.029 0.000 1.257 13 L HN 0.677 nan 8.230 nan 0.000 0.424 14 S N 1.065 116.771 115.700 0.009 0.000 2.579 14 S HA 0.175 4.645 4.470 -0.000 0.000 0.275 14 S C 1.310 175.920 174.600 0.017 0.000 1.345 14 S CA -0.109 58.099 58.200 0.015 0.000 1.031 14 S CB 1.416 64.618 63.200 0.004 0.000 0.892 14 S HN 0.806 nan 8.310 nan 0.000 0.529 15 G N 1.142 109.958 108.800 0.026 0.000 2.450 15 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.220 15 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.220 15 G C 1.035 175.946 174.900 0.018 0.000 1.130 15 G CA 0.756 45.873 45.100 0.028 0.000 0.760 15 G HN 0.810 nan 8.290 nan 0.000 0.557 16 E N 0.584 120.791 120.200 0.010 0.000 2.331 16 E HA 0.051 4.401 4.350 -0.000 0.000 0.199 16 E C 2.611 179.209 176.600 -0.004 0.000 1.008 16 E CA 0.834 57.235 56.400 0.001 0.000 0.843 16 E CB -0.229 29.467 29.700 -0.006 0.000 0.761 16 E HN 0.428 nan 8.360 nan 0.000 0.507 17 A N 0.221 123.038 122.820 -0.006 0.000 2.066 17 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 17 A C 1.794 179.378 177.584 -0.000 0.000 1.157 17 A CA 0.707 52.737 52.037 -0.012 0.000 0.670 17 A CB -0.258 18.729 19.000 -0.022 0.000 0.804 17 A HN 0.224 nan 8.150 nan 0.000 0.453 18 L N -0.702 120.526 121.223 0.008 0.000 2.592 18 L HA 0.071 4.411 4.340 -0.000 0.000 0.227 18 L C 0.775 177.652 176.870 0.012 0.000 1.127 18 L CA -0.166 54.682 54.840 0.013 0.000 0.884 18 L CB -0.419 41.651 42.059 0.019 0.000 1.065 18 L HN 0.410 nan 8.230 nan 0.000 0.457 19 Q N 0.629 120.434 119.800 0.009 0.000 2.421 19 Q HA 0.255 4.595 4.340 -0.000 0.000 0.255 19 Q C 0.606 176.610 176.000 0.006 0.000 1.013 19 Q CA 0.024 55.832 55.803 0.008 0.000 0.895 19 Q CB 1.201 29.942 28.738 0.004 0.000 1.271 19 Q HN 0.274 nan 8.270 nan 0.000 0.460 20 G N 0.627 109.431 108.800 0.007 0.000 2.543 20 G HA2 0.073 4.033 3.960 -0.000 0.000 0.290 20 G HA3 0.073 4.033 3.960 -0.000 0.000 0.290 20 G C 0.406 175.308 174.900 0.003 0.000 1.310 20 G CA -0.324 44.780 45.100 0.006 0.000 1.025 20 G HN 0.804 nan 8.290 nan 0.000 0.502 21 E N -0.587 119.615 120.200 0.003 0.000 2.160 21 E HA -0.155 4.194 4.350 -0.000 0.000 0.195 21 E C 1.176 177.777 176.600 0.001 0.000 0.991 21 E CA 1.832 58.232 56.400 0.001 0.000 0.810 21 E CB -0.376 29.325 29.700 0.002 0.000 0.742 21 E HN 0.558 nan 8.360 nan 0.000 0.466 22 D N 0.347 120.749 120.400 0.002 0.000 2.390 22 D HA 0.109 4.749 4.640 -0.000 0.000 0.235 22 D C 1.093 177.394 176.300 0.001 0.000 1.040 22 D CA 0.754 54.755 54.000 0.002 0.000 0.923 22 D CB -0.117 40.686 40.800 0.004 0.000 0.886 22 D HN 0.389 nan 8.370 nan 0.000 0.532 23 G N -0.133 108.667 108.800 0.000 0.000 2.179 23 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 23 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 23 G C -0.071 174.829 174.900 -0.001 0.000 1.010 23 G CA 0.449 45.548 45.100 -0.002 0.000 0.736 23 G HN 0.421 nan 8.290 nan 0.000 0.513 24 L N -2.355 118.871 121.223 0.004 0.000 2.838 24 L HA 0.678 5.018 4.340 -0.000 0.000 0.266 24 L C 1.076 177.954 176.870 0.014 0.000 1.040 24 L CA 0.462 55.307 54.840 0.009 0.000 0.906 24 L CB 1.425 43.489 42.059 0.008 0.000 1.501 24 L HN 1.734 nan 8.230 nan 0.000 0.407 25 G N 1.181 109.993 108.800 0.021 0.000 2.552 25 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.265 25 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.265 25 G C -0.690 174.224 174.900 0.024 0.000 1.234 25 G CA 0.110 45.225 45.100 0.025 0.000 0.944 25 G HN 0.708 nan 8.290 nan 0.000 0.568 26 I N 1.068 121.652 120.570 0.023 0.000 2.410 26 I HA 0.276 4.446 4.170 -0.000 0.000 0.286 26 I C -0.776 175.352 176.117 0.019 0.000 1.009 26 I CA -0.570 60.743 61.300 0.022 0.000 1.111 26 I CB 1.850 39.864 38.000 0.024 0.000 1.262 26 I HN 0.471 nan 8.210 nan 0.000 0.443 27 D N 9.040 129.450 120.400 0.017 0.000 2.336 27 D HA 0.180 4.820 4.640 -0.000 0.000 0.249 27 D C -1.693 174.617 176.300 0.018 0.000 1.213 27 D CA -1.892 52.117 54.000 0.016 0.000 0.870 27 D CB 1.875 42.683 40.800 0.013 0.000 1.076 27 D HN 0.203 nan 8.370 nan 0.000 0.483 28 P HA -0.113 nan 4.420 nan 0.000 0.216 28 P C 0.900 178.212 177.300 0.020 0.000 1.150 28 P CA 1.093 64.205 63.100 0.020 0.000 0.837 28 P CB 0.265 31.977 31.700 0.020 0.000 0.786 29 A N -0.971 121.860 122.820 0.017 0.000 1.968 29 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 29 A C 2.186 179.781 177.584 0.017 0.000 1.169 29 A CA 1.027 53.074 52.037 0.016 0.000 0.638 29 A CB -1.377 17.632 19.000 0.014 0.000 0.812 29 A HN 0.111 nan 8.150 nan 0.000 0.446 30 I N -1.012 119.568 120.570 0.017 0.000 2.286 30 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 30 I C 2.388 178.518 176.117 0.022 0.000 1.104 30 I CA 0.955 62.266 61.300 0.018 0.000 1.397 30 I CB -0.224 37.785 38.000 0.015 0.000 1.072 30 I HN 0.341 nan 8.210 nan 0.000 0.417 31 L N 0.936 122.172 121.223 0.022 0.000 2.093 31 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 31 L C 1.773 178.659 176.870 0.026 0.000 1.085 31 L CA 1.999 56.854 54.840 0.025 0.000 0.755 31 L CB -0.651 41.423 42.059 0.025 0.000 0.904 31 L HN 0.155 nan 8.230 nan 0.000 0.435 32 D N -1.188 119.227 120.400 0.024 0.000 2.224 32 D HA -0.123 4.517 4.640 -0.000 0.000 0.205 32 D C 2.199 178.512 176.300 0.021 0.000 0.965 32 D CA 0.435 54.448 54.000 0.022 0.000 0.852 32 D CB -0.181 40.630 40.800 0.020 0.000 0.947 32 D HN 0.211 nan 8.370 nan 0.000 0.494 33 R N 0.426 120.940 120.500 0.022 0.000 2.066 33 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 33 R C 2.066 178.385 176.300 0.031 0.000 1.131 33 R CA 0.849 56.964 56.100 0.025 0.000 0.955 33 R CB -0.316 30.000 30.300 0.026 0.000 0.851 33 R HN 0.228 nan 8.270 nan 0.000 0.432 34 M N -0.159 119.462 119.600 0.034 0.000 2.159 34 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 34 M C 2.428 178.749 176.300 0.035 0.000 1.063 34 M CA 1.701 57.026 55.300 0.042 0.000 1.110 34 M CB -0.313 32.312 32.600 0.042 0.000 1.374 34 M HN 0.201 nan 8.290 nan 0.000 0.411 35 A N -0.010 122.826 122.820 0.028 0.000 1.902 35 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 35 A C 2.233 179.827 177.584 0.016 0.000 1.181 35 A CA 1.616 53.666 52.037 0.022 0.000 0.623 35 A CB -0.945 18.067 19.000 0.021 0.000 0.818 35 A HN 0.302 nan 8.150 nan 0.000 0.443 36 V N 0.146 120.070 119.914 0.016 0.000 2.343 36 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 36 V C 2.388 178.493 176.094 0.018 0.000 1.051 36 V CA 2.268 64.575 62.300 0.012 0.000 1.036 36 V CB -0.870 30.960 31.823 0.012 0.000 0.654 36 V HN 0.638 nan 8.190 nan 0.000 0.451 37 E N -0.195 120.022 120.200 0.028 0.000 2.110 37 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 37 E C 2.174 178.793 176.600 0.031 0.000 0.988 37 E CA 1.365 57.786 56.400 0.035 0.000 0.804 37 E CB -0.161 29.572 29.700 0.055 0.000 0.745 37 E HN 0.565 nan 8.360 nan 0.000 0.458 38 I N 1.075 121.663 120.570 0.030 0.000 2.286 38 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 38 I C 2.578 178.703 176.117 0.014 0.000 1.104 38 I CA 0.910 62.225 61.300 0.024 0.000 1.397 38 I CB -0.131 37.882 38.000 0.022 0.000 1.072 38 I HN 0.008 nan 8.210 nan 0.000 0.417 39 K N 1.444 121.850 120.400 0.009 0.000 2.063 39 K HA -0.269 4.051 4.320 -0.000 0.000 0.208 39 K C 2.103 178.704 176.600 0.003 0.000 1.048 39 K CA 1.981 58.269 56.287 0.002 0.000 0.928 39 K CB -0.149 32.349 32.500 -0.005 0.000 0.713 39 K HN 0.444 nan 8.250 nan 0.000 0.442 40 E N 0.960 121.164 120.200 0.007 0.000 2.118 40 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 40 E C 1.983 178.588 176.600 0.008 0.000 0.992 40 E CA 1.320 57.724 56.400 0.007 0.000 0.804 40 E CB -0.346 29.360 29.700 0.010 0.000 0.741 40 E HN 0.394 nan 8.360 nan 0.000 0.458 41 L N 0.880 122.110 121.223 0.012 0.000 2.056 41 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 41 L C 2.741 179.619 176.870 0.014 0.000 1.078 41 L CA 0.719 55.568 54.840 0.015 0.000 0.749 41 L CB -0.453 41.618 42.059 0.020 0.000 0.901 41 L HN 0.065 nan 8.230 nan 0.000 0.433 42 V N 1.086 121.006 119.914 0.010 0.000 2.287 42 V HA -0.286 3.833 4.120 -0.000 0.000 0.248 42 V C 2.465 178.561 176.094 0.005 0.000 1.053 42 V CA 2.261 64.566 62.300 0.007 0.000 1.027 42 V CB -0.696 31.128 31.823 0.002 0.000 0.646 42 V HN 0.664 nan 8.190 nan 0.000 0.447 43 E N -0.191 120.010 120.200 0.002 0.000 2.478 43 E HA -0.133 4.217 4.350 -0.000 0.000 0.198 43 E C 1.668 178.269 176.600 0.001 0.000 1.046 43 E CA 0.844 57.243 56.400 -0.000 0.000 0.870 43 E CB -0.204 29.494 29.700 -0.004 0.000 0.818 43 E HN 0.585 nan 8.360 nan 0.000 0.527 44 M N 0.208 119.811 119.600 0.004 0.000 2.419 44 M HA 0.259 4.739 4.480 -0.000 0.000 0.252 44 M C 0.929 177.234 176.300 0.009 0.000 1.143 44 M CA 0.528 55.831 55.300 0.005 0.000 0.985 44 M CB 1.119 33.722 32.600 0.005 0.000 1.489 44 M HN 0.357 nan 8.290 nan 0.000 0.484 45 G N 0.821 109.627 108.800 0.010 0.000 2.159 45 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.256 45 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.256 45 G C 0.044 174.958 174.900 0.023 0.000 0.977 45 G CA -0.162 44.947 45.100 0.014 0.000 0.652 45 G HN 0.332 nan 8.290 nan 0.000 0.531 46 V N 1.088 121.018 119.914 0.027 0.000 2.555 46 V HA 0.325 4.445 4.120 -0.000 0.000 0.286 46 V C 0.714 176.827 176.094 0.032 0.000 1.044 46 V CA -0.179 62.145 62.300 0.040 0.000 1.026 46 V CB 1.313 33.166 31.823 0.050 0.000 0.981 46 V HN 0.410 nan 8.190 nan 0.000 0.480 47 E N 3.439 123.661 120.200 0.038 0.000 2.223 47 E HA 0.400 4.750 4.350 -0.000 0.000 0.282 47 E C -0.997 175.620 176.600 0.029 0.000 1.046 47 E CA -0.317 56.102 56.400 0.031 0.000 0.857 47 E CB 1.579 31.302 29.700 0.039 0.000 1.055 47 E HN 0.473 nan 8.360 nan 0.000 0.409 48 V N 3.340 123.262 119.914 0.014 0.000 2.409 48 V HA 0.262 4.381 4.120 -0.000 0.000 0.291 48 V C -0.104 175.979 176.094 -0.019 0.000 1.020 48 V CA -0.603 61.700 62.300 0.006 0.000 0.848 48 V CB 1.481 33.306 31.823 0.003 0.000 0.990 48 V HN 0.738 nan 8.190 nan 0.000 0.430 49 S N 4.289 119.986 115.700 -0.005 0.000 2.568 49 S HA 0.893 5.363 4.470 -0.000 0.000 0.302 49 S C -0.935 173.648 174.600 -0.029 0.000 1.082 49 S CA -0.764 57.395 58.200 -0.068 0.000 1.009 49 S CB 2.173 65.411 63.200 0.063 0.000 1.069 49 S HN 0.407 nan 8.310 nan 0.000 0.500 50 V N 1.979 121.827 119.914 -0.110 0.000 2.577 50 V HA 0.478 4.598 4.120 -0.000 0.000 0.303 50 V C -0.774 175.337 176.094 0.028 0.000 1.042 50 V CA -0.717 61.570 62.300 -0.021 0.000 0.872 50 V CB 1.769 33.567 31.823 -0.042 0.000 0.998 50 V HN 0.854 nan 8.190 nan 0.000 0.423 51 V N 6.466 126.445 119.914 0.109 0.000 2.394 51 V HA 0.515 4.635 4.120 -0.000 0.000 0.282 51 V C -0.245 175.891 176.094 0.069 0.000 1.031 51 V CA -0.375 61.998 62.300 0.121 0.000 0.881 51 V CB 1.545 33.445 31.823 0.129 0.000 0.982 51 V HN 0.650 nan 8.190 nan 0.000 0.451 52 L N 4.197 125.451 121.223 0.053 0.000 2.329 52 L HA 0.762 5.102 4.340 -0.000 0.000 0.279 52 L C 0.909 177.804 176.870 0.042 0.000 1.014 52 L CA -0.151 54.713 54.840 0.041 0.000 0.814 52 L CB 1.704 43.781 42.059 0.030 0.000 1.257 52 L HN 0.728 nan 8.230 nan 0.000 0.424 53 G N 0.442 109.267 108.800 0.043 0.000 2.557 53 G HA2 0.448 4.408 3.960 -0.000 0.000 0.292 53 G HA3 0.448 4.408 3.960 -0.000 0.000 0.292 53 G C 0.566 175.500 174.900 0.056 0.000 1.237 53 G CA 0.054 45.184 45.100 0.050 0.000 0.978 53 G HN 0.770 nan 8.290 nan 0.000 0.498 54 G N -1.630 107.215 108.800 0.074 0.000 3.441 54 G HA2 0.340 4.300 3.960 -0.000 0.000 0.263 54 G HA3 0.340 4.300 3.960 -0.000 0.000 0.263 54 G C 1.202 176.164 174.900 0.104 0.000 1.014 54 G CA 0.967 46.123 45.100 0.095 0.000 0.833 54 G HN 0.941 nan 8.290 nan 0.000 0.514 55 G N 1.873 110.715 108.800 0.070 0.000 2.559 55 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 55 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 55 G C 1.553 176.468 174.900 0.026 0.000 1.126 55 G CA 1.037 46.161 45.100 0.041 0.000 0.778 55 G HN 0.501 nan 8.290 nan 0.000 0.543 56 N N 0.634 119.356 118.700 0.036 0.000 2.396 56 N HA -0.010 4.730 4.740 -0.000 0.000 0.180 56 N C 1.807 177.344 175.510 0.045 0.000 1.028 56 N CA 0.717 53.785 53.050 0.030 0.000 0.893 56 N CB -0.248 38.256 38.487 0.028 0.000 0.967 56 N HN 0.401 nan 8.380 nan 0.000 0.440 57 L N -2.261 119.009 121.223 0.078 0.000 2.537 57 L HA 0.365 4.705 4.340 -0.000 0.000 0.224 57 L C -0.374 176.615 176.870 0.199 0.000 1.065 57 L CA -0.040 54.867 54.840 0.112 0.000 0.860 57 L CB 0.375 42.500 42.059 0.110 0.000 1.086 57 L HN -0.015 nan 8.230 nan 0.000 0.482 58 F N 0.824 120.786 119.950 0.021 0.000 2.585 58 F HA 0.545 5.072 4.527 -0.000 0.000 0.319 58 F C -0.883 174.929 175.800 0.019 0.000 1.165 58 F CA -0.786 57.227 58.000 0.022 0.000 0.949 58 F CB 1.150 40.167 39.000 0.028 0.000 1.218 58 F HN -0.286 nan 8.300 nan 0.000 0.453 59 R N 3.148 123.213 120.500 -0.725 0.000 2.437 59 R HA 0.450 4.790 4.340 -0.000 0.000 0.310 59 R C 0.744 176.418 176.300 -1.045 0.000 0.955 59 R CA -0.403 55.301 56.100 -0.659 0.000 0.851 59 R CB 1.457 31.576 30.300 -0.302 0.000 1.161 59 R HN 0.910 nan 8.270 nan 0.000 0.446 60 G N 1.157 109.488 108.800 -0.782 0.000 2.813 60 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.209 60 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.209 60 G C 1.154 175.945 174.900 -0.181 0.000 1.150 60 G CA 0.634 45.450 45.100 -0.472 0.000 0.785 60 G HN 0.607 nan 8.290 nan 0.000 0.535 61 A N 1.551 124.264 122.820 -0.179 0.000 1.865 61 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 61 A C 2.294 179.843 177.584 -0.058 0.000 1.191 61 A CA 1.836 53.820 52.037 -0.088 0.000 0.623 61 A CB -0.334 18.616 19.000 -0.084 0.000 0.826 61 A HN 0.346 nan 8.150 nan 0.000 0.444 62 K N -0.544 119.814 120.400 -0.070 0.000 2.002 62 K HA -0.062 4.258 4.320 -0.000 0.000 0.209 62 K C 1.953 178.551 176.600 -0.003 0.000 1.048 62 K CA 1.488 57.755 56.287 -0.033 0.000 0.930 62 K CB -0.452 32.028 32.500 -0.033 0.000 0.714 62 K HN 0.453 nan 8.250 nan 0.000 0.438 63 L N 0.633 121.865 121.223 0.015 0.000 2.083 63 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 63 L C 2.601 179.502 176.870 0.050 0.000 1.083 63 L CA 1.121 55.997 54.840 0.059 0.000 0.752 63 L CB -0.553 41.590 42.059 0.139 0.000 0.899 63 L HN 0.231 nan 8.230 nan 0.000 0.433 64 A N -0.006 122.838 122.820 0.040 0.000 1.902 64 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 64 A C 2.388 179.983 177.584 0.019 0.000 1.181 64 A CA 1.952 54.010 52.037 0.035 0.000 0.623 64 A CB -0.458 18.559 19.000 0.028 0.000 0.818 64 A HN 0.335 nan 8.150 nan 0.000 0.443 65 K N -0.307 120.098 120.400 0.007 0.000 2.147 65 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 65 K C 1.817 178.421 176.600 0.007 0.000 1.049 65 K CA 1.112 57.401 56.287 0.003 0.000 0.936 65 K CB -0.257 32.240 32.500 -0.005 0.000 0.722 65 K HN 0.383 nan 8.250 nan 0.000 0.446 66 A N -0.135 122.692 122.820 0.013 0.000 2.167 66 A HA 0.167 4.487 4.320 -0.000 0.000 0.214 66 A C 1.293 178.888 177.584 0.018 0.000 1.151 66 A CA 0.956 53.002 52.037 0.015 0.000 0.735 66 A CB -0.154 18.858 19.000 0.020 0.000 0.802 66 A HN 0.543 nan 8.150 nan 0.000 0.467 67 G N -1.625 107.187 108.800 0.021 0.000 2.159 67 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.170 67 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.170 67 G C 0.194 175.110 174.900 0.027 0.000 1.007 67 G CA 0.024 45.136 45.100 0.021 0.000 0.672 67 G HN 0.632 nan 8.290 nan 0.000 0.507 68 M N 1.301 120.923 119.600 0.037 0.000 2.248 68 M HA 0.245 4.725 4.480 -0.000 0.000 0.345 68 M C 0.683 177.007 176.300 0.041 0.000 1.243 68 M CA -0.053 55.273 55.300 0.043 0.000 1.090 68 M CB 0.127 32.768 32.600 0.068 0.000 1.683 68 M HN 0.321 nan 8.290 nan 0.000 0.450 69 N N 2.615 121.333 118.700 0.029 0.000 2.411 69 N HA -0.078 4.662 4.740 -0.000 0.000 0.261 69 N C 0.829 176.355 175.510 0.026 0.000 1.248 69 N CA -0.108 52.958 53.050 0.026 0.000 0.885 69 N CB 0.690 39.181 38.487 0.007 0.000 1.062 69 N HN 0.662 nan 8.380 nan 0.000 0.471 70 R N 3.242 123.782 120.500 0.067 0.000 2.127 70 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 70 R C 1.240 177.512 176.300 -0.047 0.000 1.134 70 R CA 1.504 57.659 56.100 0.091 0.000 0.975 70 R CB -0.524 29.915 30.300 0.232 0.000 0.865 70 R HN 0.580 nan 8.270 nan 0.000 0.447 71 V N -0.365 119.463 119.914 -0.145 0.000 2.255 71 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 71 V C 2.313 178.112 176.094 -0.491 0.000 1.051 71 V CA 2.002 64.036 62.300 -0.444 0.000 1.018 71 V CB -0.563 31.034 31.823 -0.377 0.000 0.641 71 V HN 0.213 nan 8.190 nan 0.000 0.445 72 V N 1.004 120.761 119.914 -0.263 0.000 2.332 72 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 72 V C 2.660 178.688 176.094 -0.109 0.000 1.055 72 V CA 2.288 64.490 62.300 -0.163 0.000 1.038 72 V CB -1.550 30.238 31.823 -0.059 0.000 0.651 72 V HN 0.628 nan 8.190 nan 0.000 0.450 73 G N -0.389 108.388 108.800 -0.038 0.000 2.418 73 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 73 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 73 G C 1.230 176.170 174.900 0.067 0.000 1.158 73 G CA 1.055 46.206 45.100 0.086 0.000 0.771 73 G HN 0.511 nan 8.290 nan 0.000 0.545 74 D N -0.138 120.241 120.400 -0.035 0.000 2.178 74 D HA -0.026 4.614 4.640 -0.000 0.000 0.202 74 D C 2.048 178.377 176.300 0.048 0.000 0.974 74 D CA 0.699 54.686 54.000 -0.022 0.000 0.841 74 D CB -0.394 40.321 40.800 -0.143 0.000 0.953 74 D HN 0.550 nan 8.370 nan 0.000 0.478 75 H N -0.395 118.646 119.070 -0.048 0.000 2.357 75 H HA 0.018 4.574 4.556 -0.000 0.000 0.301 75 H C 2.153 177.443 175.328 -0.063 0.000 1.082 75 H CA 0.658 56.680 56.048 -0.043 0.000 1.342 75 H CB 0.124 29.825 29.762 -0.101 0.000 1.389 75 H HN 0.068 nan 8.280 nan 0.000 0.511 76 M N -0.158 119.410 119.600 -0.052 0.000 2.117 76 M HA -0.100 4.380 4.480 -0.000 0.000 0.262 76 M C 2.727 178.917 176.300 -0.182 0.000 1.065 76 M CA 1.467 56.598 55.300 -0.281 0.000 1.114 76 M CB -0.170 31.965 32.600 -0.774 0.000 1.361 76 M HN 0.364 nan 8.290 nan 0.000 0.408 77 G N 0.086 108.874 108.800 -0.020 0.000 2.422 77 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 77 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 77 G C 1.544 176.518 174.900 0.123 0.000 1.146 77 G CA 0.682 45.873 45.100 0.151 0.000 0.769 77 G HN 0.339 nan 8.290 nan 0.000 0.547 78 M N -0.144 119.543 119.600 0.145 0.000 2.117 78 M HA 0.036 4.516 4.480 -0.000 0.000 0.262 78 M C 2.570 178.967 176.300 0.162 0.000 1.065 78 M CA 1.135 56.538 55.300 0.171 0.000 1.114 78 M CB -0.368 32.433 32.600 0.336 0.000 1.361 78 M HN 0.165 nan 8.290 nan 0.000 0.408 79 L N -0.425 120.910 121.223 0.186 0.000 2.093 79 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 79 L C 2.815 179.734 176.870 0.083 0.000 1.085 79 L CA 1.055 55.987 54.840 0.154 0.000 0.755 79 L CB -0.946 41.164 42.059 0.085 0.000 0.904 79 L HN 0.288 nan 8.230 nan 0.000 0.435 80 A N 0.369 123.228 122.820 0.066 0.000 1.940 80 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 80 A C 2.464 180.087 177.584 0.066 0.000 1.176 80 A CA 2.322 54.402 52.037 0.072 0.000 0.631 80 A CB -1.045 18.023 19.000 0.113 0.000 0.814 80 A HN 0.544 nan 8.150 nan 0.000 0.446 81 T N -2.608 111.983 114.554 0.062 0.000 2.881 81 T HA -0.083 4.267 4.350 -0.000 0.000 0.270 81 T C 1.618 176.330 174.700 0.021 0.000 1.068 81 T CA 1.500 63.623 62.100 0.039 0.000 1.131 81 T CB -0.658 68.225 68.868 0.025 0.000 0.871 81 T HN 0.107 nan 8.240 nan 0.000 0.479 82 V N 1.380 121.306 119.914 0.021 0.000 2.453 82 V HA -0.055 4.065 4.120 -0.000 0.000 0.247 82 V C 2.763 178.871 176.094 0.023 0.000 1.048 82 V CA 1.785 64.093 62.300 0.014 0.000 1.049 82 V CB -0.744 31.097 31.823 0.030 0.000 0.672 82 V HN 0.445 nan 8.190 nan 0.000 0.457 83 M N 0.208 119.828 119.600 0.033 0.000 2.117 83 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 83 M C 2.197 178.513 176.300 0.026 0.000 1.065 83 M CA 1.700 57.019 55.300 0.030 0.000 1.114 83 M CB -0.629 31.992 32.600 0.036 0.000 1.361 83 M HN 0.328 nan 8.290 nan 0.000 0.408 84 N N 0.586 119.304 118.700 0.030 0.000 2.120 84 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 84 N C 1.818 177.339 175.510 0.018 0.000 1.024 84 N CA 1.708 54.774 53.050 0.026 0.000 0.852 84 N CB -0.747 37.759 38.487 0.031 0.000 1.003 84 N HN 0.461 nan 8.380 nan 0.000 0.424 85 G N 1.211 110.018 108.800 0.012 0.000 2.418 85 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 85 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 85 G C 1.732 176.633 174.900 0.001 0.000 1.158 85 G CA 0.400 45.501 45.100 0.001 0.000 0.771 85 G HN 0.236 nan 8.290 nan 0.000 0.545 86 L N 0.570 121.796 121.223 0.005 0.000 2.056 86 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 86 L C 3.397 180.271 176.870 0.007 0.000 1.078 86 L CA 0.950 55.791 54.840 0.002 0.000 0.749 86 L CB -0.344 41.716 42.059 0.003 0.000 0.901 86 L HN 0.294 nan 8.230 nan 0.000 0.433 87 A N -0.449 122.379 122.820 0.013 0.000 1.877 87 A HA -0.275 4.045 4.320 -0.000 0.000 0.216 87 A C 2.241 179.840 177.584 0.025 0.000 1.186 87 A CA 2.024 54.073 52.037 0.020 0.000 0.620 87 A CB -0.505 18.509 19.000 0.022 0.000 0.822 87 A HN 0.351 nan 8.150 nan 0.000 0.443 88 M N -0.171 119.441 119.600 0.020 0.000 2.117 88 M HA -0.107 4.373 4.480 -0.000 0.000 0.262 88 M C 2.090 178.405 176.300 0.025 0.000 1.065 88 M CA 1.973 57.285 55.300 0.020 0.000 1.114 88 M CB -0.584 32.023 32.600 0.011 0.000 1.361 88 M HN 0.458 nan 8.290 nan 0.000 0.408 89 R N -0.459 120.051 120.500 0.017 0.000 2.083 89 R HA -0.219 4.121 4.340 -0.000 0.000 0.237 89 R C 1.920 178.257 176.300 0.063 0.000 1.137 89 R CA 2.311 58.426 56.100 0.025 0.000 0.951 89 R CB -0.680 29.621 30.300 0.002 0.000 0.851 89 R HN 0.594 nan 8.270 nan 0.000 0.434 90 D N -0.700 119.730 120.400 0.049 0.000 2.144 90 D HA -0.143 4.496 4.640 -0.000 0.000 0.199 90 D C 1.883 178.269 176.300 0.143 0.000 0.984 90 D CA 1.514 55.563 54.000 0.081 0.000 0.834 90 D CB -0.065 40.756 40.800 0.035 0.000 0.955 90 D HN 0.143 nan 8.370 nan 0.000 0.465 91 S N -1.076 114.678 115.700 0.090 0.000 2.368 91 S HA -0.090 4.380 4.470 -0.000 0.000 0.225 91 S C 1.997 176.643 174.600 0.076 0.000 1.030 91 S CA 0.848 59.094 58.200 0.075 0.000 0.999 91 S CB -0.344 62.885 63.200 0.048 0.000 0.844 91 S HN 0.328 nan 8.310 nan 0.000 0.459 92 L N -0.061 121.209 121.223 0.079 0.000 2.056 92 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 92 L C 2.256 179.174 176.870 0.079 0.000 1.078 92 L CA 1.505 56.382 54.840 0.060 0.000 0.749 92 L CB -0.567 41.521 42.059 0.048 0.000 0.901 92 L HN 0.414 nan 8.230 nan 0.000 0.433 93 F N 0.844 120.790 119.950 -0.007 0.000 2.102 93 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 93 F C 2.662 178.460 175.800 -0.003 0.000 1.105 93 F CA 1.469 59.466 58.000 -0.006 0.000 1.239 93 F CB -0.158 38.839 39.000 -0.006 0.000 0.991 93 F HN -0.158 nan 8.300 nan 0.000 0.474 94 R N 0.154 120.693 120.500 0.064 0.000 2.152 94 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 94 R C 1.942 178.167 176.300 -0.124 0.000 1.117 94 R CA 0.904 56.969 56.100 -0.058 0.000 0.981 94 R CB -0.592 29.757 30.300 0.081 0.000 0.870 94 R HN 0.376 nan 8.270 nan 0.000 0.451 95 A N 1.056 123.826 122.820 -0.084 0.000 2.302 95 A HA 0.029 4.349 4.320 -0.000 0.000 0.219 95 A C -0.432 177.085 177.584 -0.112 0.000 1.243 95 A CA 0.054 52.045 52.037 -0.076 0.000 0.856 95 A CB 0.114 19.096 19.000 -0.030 0.000 0.893 95 A HN 0.288 nan 8.150 nan 0.000 0.491 96 D N -1.057 119.220 120.400 -0.205 0.000 2.723 96 D HA -0.124 4.516 4.640 -0.000 0.000 0.236 96 D C -0.384 175.851 176.300 -0.108 0.000 1.138 96 D CA 1.147 55.024 54.000 -0.205 0.000 0.676 96 D CB -2.097 38.610 40.800 -0.154 0.000 1.069 96 D HN 0.244 nan 8.370 nan 0.000 0.430 97 V N 0.770 120.642 119.914 -0.070 0.000 2.398 97 V HA 0.205 4.325 4.120 -0.000 0.000 0.286 97 V C 0.881 176.983 176.094 0.013 0.000 1.026 97 V CA -0.974 61.313 62.300 -0.022 0.000 0.868 97 V CB 1.915 33.733 31.823 -0.007 0.000 0.982 97 V HN 0.123 nan 8.190 nan 0.000 0.443 98 N N 3.440 122.149 118.700 0.014 0.000 2.429 98 N HA 0.324 5.064 4.740 -0.000 0.000 0.271 98 N C -0.261 175.264 175.510 0.026 0.000 1.272 98 N CA 0.301 53.370 53.050 0.033 0.000 0.921 98 N CB 1.013 39.510 38.487 0.017 0.000 1.128 98 N HN 0.916 nan 8.380 nan 0.000 0.481 99 A N 3.451 126.295 122.820 0.040 0.000 2.515 99 A HA 0.630 4.950 4.320 -0.000 0.000 0.298 99 A C -0.979 176.607 177.584 0.003 0.000 1.059 99 A CA -0.792 51.253 52.037 0.012 0.000 0.698 99 A CB 1.717 20.729 19.000 0.021 0.000 1.289 99 A HN 0.423 nan 8.150 nan 0.000 0.404 100 K N 0.888 121.270 120.400 -0.030 0.000 2.422 100 K HA 0.613 4.933 4.320 -0.000 0.000 0.251 100 K C -1.744 174.820 176.600 -0.059 0.000 0.933 100 K CA -0.652 55.615 56.287 -0.034 0.000 0.798 100 K CB 2.362 34.844 32.500 -0.030 0.000 1.238 100 K HN 0.582 nan 8.250 nan 0.000 0.428 101 L N 2.522 123.724 121.223 -0.035 0.000 2.313 101 L HA 0.528 4.868 4.340 -0.000 0.000 0.283 101 L C -0.901 175.976 176.870 0.011 0.000 1.013 101 L CA -0.194 54.626 54.840 -0.032 0.000 0.816 101 L CB 1.157 43.204 42.059 -0.020 0.000 1.236 101 L HN 0.626 nan 8.230 nan 0.000 0.419 102 M N 3.509 123.140 119.600 0.051 0.000 2.456 102 M HA 0.474 4.953 4.480 -0.000 0.000 0.324 102 M C -0.467 175.919 176.300 0.143 0.000 1.124 102 M CA -0.340 55.057 55.300 0.161 0.000 0.959 102 M CB 2.166 34.989 32.600 0.371 0.000 1.692 102 M HN 0.694 nan 8.290 nan 0.000 0.444 103 S N 0.903 116.659 115.700 0.094 0.000 2.513 103 S HA 0.658 5.128 4.470 -0.000 0.000 0.299 103 S C 0.653 175.227 174.600 -0.045 0.000 1.087 103 S CA -0.300 57.876 58.200 -0.041 0.000 1.012 103 S CB 1.749 64.904 63.200 -0.075 0.000 1.044 103 S HN 0.785 nan 8.310 nan 0.000 0.485 104 A N 3.879 126.563 122.820 -0.228 0.000 1.978 104 A HA 0.161 4.481 4.320 -0.000 0.000 0.220 104 A C 0.379 177.928 177.584 -0.057 0.000 1.170 104 A CA 0.939 52.872 52.037 -0.173 0.000 0.636 104 A CB -0.665 18.167 19.000 -0.280 0.000 0.810 104 A HN 0.761 nan 8.150 nan 0.000 0.448 105 F N -0.171 119.798 119.950 0.031 0.000 2.408 105 F HA 0.364 4.891 4.527 -0.000 0.000 0.344 105 F C 0.648 176.462 175.800 0.023 0.000 1.112 105 F CA -1.030 56.977 58.000 0.011 0.000 1.096 105 F CB 0.766 39.754 39.000 -0.020 0.000 1.129 105 F HN 0.136 nan 8.300 nan 0.000 0.486 106 Q N 4.295 124.215 119.800 0.199 0.000 2.247 106 Q HA 0.111 4.451 4.340 -0.000 0.000 0.288 106 Q C -1.236 174.839 176.000 0.124 0.000 1.079 106 Q CA 0.268 56.144 55.803 0.121 0.000 0.932 106 Q CB 0.402 29.189 28.738 0.082 0.000 1.133 106 Q HN 0.779 nan 8.270 nan 0.000 0.377 107 L N 5.504 126.786 121.223 0.097 0.000 2.457 107 L HA 0.346 4.686 4.340 -0.000 0.000 0.252 107 L C -0.405 176.493 176.870 0.045 0.000 1.132 107 L CA -0.409 54.480 54.840 0.081 0.000 0.938 107 L CB 0.841 42.958 42.059 0.097 0.000 1.246 107 L HN 0.686 nan 8.230 nan 0.000 0.476 108 N N 1.634 120.354 118.700 0.033 0.000 2.440 108 N HA 0.163 4.903 4.740 -0.000 0.000 0.265 108 N C 1.115 176.632 175.510 0.011 0.000 1.239 108 N CA 0.977 54.038 53.050 0.018 0.000 0.909 108 N CB 0.683 39.177 38.487 0.012 0.000 1.066 108 N HN 0.827 nan 8.380 nan 0.000 0.474 109 G N 2.068 110.871 108.800 0.006 0.000 2.217 109 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.246 109 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.246 109 G C 0.686 175.584 174.900 -0.003 0.000 0.990 109 G CA 0.077 45.176 45.100 -0.001 0.000 0.627 109 G HN 0.560 nan 8.290 nan 0.000 0.522 110 I N 0.114 120.687 120.570 0.005 0.000 3.136 110 I HA 0.278 4.448 4.170 -0.000 0.000 0.262 110 I C 1.557 177.675 176.117 0.002 0.000 1.132 110 I CA 1.108 62.410 61.300 0.004 0.000 1.450 110 I CB 0.523 38.534 38.000 0.018 0.000 1.315 110 I HN 0.687 nan 8.210 nan 0.000 0.460 111 C N -1.857 117.450 119.300 0.011 0.000 3.293 111 C HA 0.487 4.947 4.460 -0.000 0.000 0.362 111 C C -1.233 173.769 174.990 0.020 0.000 1.539 111 C CA -1.222 57.803 59.018 0.010 0.000 1.201 111 C CB 0.764 28.512 27.740 0.012 0.000 1.770 111 C HN 0.120 nan 8.230 nan 0.000 0.440 112 D N 1.465 121.879 120.400 0.024 0.000 2.339 112 D HA 0.494 5.134 4.640 -0.000 0.000 0.245 112 D C 0.121 176.456 176.300 0.058 0.000 1.115 112 D CA 0.614 54.633 54.000 0.032 0.000 0.917 112 D CB 0.998 41.816 40.800 0.030 0.000 1.192 112 D HN 0.711 nan 8.370 nan 0.000 0.428 113 T N 1.366 115.952 114.554 0.054 0.000 2.897 113 T HA 0.081 4.431 4.350 -0.000 0.000 0.294 113 T C -0.218 174.545 174.700 0.106 0.000 1.004 113 T CA -0.337 61.812 62.100 0.081 0.000 1.106 113 T CB 0.210 69.114 68.868 0.061 0.000 0.949 113 T HN 0.199 nan 8.240 nan 0.000 0.520 114 Y N 3.670 123.997 120.300 0.044 0.000 2.511 114 Y HA 0.248 4.798 4.550 -0.000 0.000 0.332 114 Y C 0.409 176.342 175.900 0.054 0.000 1.177 114 Y CA -0.094 58.047 58.100 0.069 0.000 1.422 114 Y CB 0.325 38.813 38.460 0.046 0.000 1.271 114 Y HN 0.586 nan 8.280 nan 0.000 0.550 115 N N 7.234 125.441 118.700 -0.821 0.000 2.503 115 N HA 0.009 4.749 4.740 -0.000 0.000 0.287 115 N C 0.454 175.467 175.510 -0.828 0.000 1.096 115 N CA -0.621 52.031 53.050 -0.664 0.000 0.936 115 N CB 0.486 38.778 38.487 -0.325 0.000 1.570 115 N HN 0.953 nan 8.380 nan 0.000 0.504 116 W N 3.761 124.616 121.300 -0.743 0.000 2.358 116 W HA -0.142 4.518 4.660 -0.000 0.000 0.303 116 W C 1.127 177.544 176.519 -0.169 0.000 1.208 116 W CA 1.647 58.761 57.345 -0.386 0.000 1.274 116 W CB -1.412 27.967 29.460 -0.135 0.000 1.138 116 W HN 0.508 nan 8.180 nan 0.000 0.515 117 S N 0.484 115.352 115.700 -1.387 0.000 2.395 117 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 117 S C 1.618 175.891 174.600 -0.546 0.000 1.027 117 S CA 1.045 58.523 58.200 -1.204 0.000 0.965 117 S CB -0.571 61.713 63.200 -1.527 0.000 0.812 117 S HN 0.087 nan 8.310 nan 0.000 0.482 118 E N 2.262 122.197 120.200 -0.442 0.000 2.118 118 E HA -0.047 4.302 4.350 -0.000 0.000 0.195 118 E C 2.386 178.902 176.600 -0.139 0.000 0.992 118 E CA 1.326 57.581 56.400 -0.242 0.000 0.804 118 E CB -0.774 28.806 29.700 -0.201 0.000 0.741 118 E HN 0.690 nan 8.360 nan 0.000 0.458 119 A N 1.155 123.912 122.820 -0.105 0.000 1.898 119 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 119 A C 2.352 179.980 177.584 0.073 0.000 1.181 119 A CA 1.037 53.125 52.037 0.085 0.000 0.620 119 A CB -0.625 18.583 19.000 0.348 0.000 0.819 119 A HN 0.169 nan 8.150 nan 0.000 0.442 120 I N -0.491 120.092 120.570 0.022 0.000 2.208 120 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 120 I C 2.469 178.577 176.117 -0.014 0.000 1.097 120 I CA 1.740 63.056 61.300 0.027 0.000 1.363 120 I CB -0.295 37.709 38.000 0.008 0.000 1.051 120 I HN 0.302 nan 8.210 nan 0.000 0.413 121 K N 0.450 120.809 120.400 -0.068 0.000 2.032 121 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 121 K C 2.142 178.722 176.600 -0.032 0.000 1.048 121 K CA 1.564 57.815 56.287 -0.061 0.000 0.927 121 K CB -0.191 32.254 32.500 -0.092 0.000 0.712 121 K HN 0.256 nan 8.250 nan 0.000 0.441 122 M N 0.589 120.173 119.600 -0.026 0.000 2.159 122 M HA -0.177 4.303 4.480 -0.000 0.000 0.263 122 M C 2.139 178.438 176.300 -0.001 0.000 1.063 122 M CA 1.523 56.815 55.300 -0.013 0.000 1.110 122 M CB -0.388 32.205 32.600 -0.012 0.000 1.374 122 M HN 0.134 nan 8.290 nan 0.000 0.411 123 L N -0.464 120.768 121.223 0.015 0.000 2.046 123 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 123 L C 2.594 179.475 176.870 0.019 0.000 1.077 123 L CA 1.400 56.255 54.840 0.025 0.000 0.747 123 L CB -0.517 41.575 42.059 0.056 0.000 0.896 123 L HN 0.268 nan 8.230 nan 0.000 0.432 124 R N 0.064 120.573 120.500 0.014 0.000 2.115 124 R HA -0.138 4.202 4.340 -0.000 0.000 0.230 124 R C 1.789 178.091 176.300 0.004 0.000 1.111 124 R CA 1.017 57.123 56.100 0.010 0.000 0.976 124 R CB -0.146 30.157 30.300 0.004 0.000 0.870 124 R HN 0.402 nan 8.270 nan 0.000 0.445 125 E N 0.770 120.969 120.200 -0.002 0.000 2.516 125 E HA -0.067 4.283 4.350 -0.000 0.000 0.199 125 E C -0.230 176.370 176.600 -0.001 0.000 1.069 125 E CA 0.189 56.587 56.400 -0.004 0.000 0.876 125 E CB 0.116 29.811 29.700 -0.009 0.000 0.843 125 E HN 0.153 nan 8.360 nan 0.000 0.530 126 K N 0.159 120.560 120.400 0.002 0.000 3.192 126 K HA -0.208 4.112 4.320 -0.000 0.000 0.278 126 K C -0.456 176.143 176.600 -0.001 0.000 1.164 126 K CA 0.430 56.719 56.287 0.003 0.000 0.816 126 K CB -1.265 31.237 32.500 0.004 0.000 1.256 126 K HN 0.101 nan 8.250 nan 0.000 0.497 127 R N 0.448 120.946 120.500 -0.004 0.000 2.404 127 R HA 0.381 4.721 4.340 -0.000 0.000 0.291 127 R C 0.157 176.444 176.300 -0.021 0.000 1.025 127 R CA -0.764 55.330 56.100 -0.010 0.000 0.991 127 R CB 1.326 31.619 30.300 -0.012 0.000 1.053 127 R HN -0.093 nan 8.270 nan 0.000 0.479 128 V N 3.763 123.661 119.914 -0.027 0.000 2.572 128 V HA 0.098 4.218 4.120 -0.000 0.000 0.291 128 V C -0.025 176.010 176.094 -0.098 0.000 1.039 128 V CA -0.168 62.102 62.300 -0.051 0.000 1.055 128 V CB 1.251 33.052 31.823 -0.036 0.000 0.969 128 V HN 0.434 nan 8.190 nan 0.000 0.482 129 V N 6.996 126.804 119.914 -0.176 0.000 2.357 129 V HA 0.471 4.591 4.120 -0.000 0.000 0.284 129 V C -0.112 175.636 176.094 -0.577 0.000 1.018 129 V CA -0.428 61.671 62.300 -0.335 0.000 0.841 129 V CB 1.475 33.087 31.823 -0.351 0.000 0.991 129 V HN 0.651 nan 8.190 nan 0.000 0.437 130 I N 5.219 125.520 120.570 -0.448 0.000 2.336 130 I HA 0.457 4.627 4.170 -0.000 0.000 0.292 130 I C -0.641 175.228 176.117 -0.413 0.000 0.991 130 I CA -0.067 61.005 61.300 -0.380 0.000 1.227 130 I CB 1.014 38.921 38.000 -0.154 0.000 1.366 130 I HN 0.417 nan 8.210 nan 0.000 0.466 131 F N 4.629 124.570 119.950 -0.015 0.000 2.427 131 F HA 0.508 5.035 4.527 -0.000 0.000 0.346 131 F C 0.612 176.359 175.800 -0.088 0.000 1.120 131 F CA -0.544 57.418 58.000 -0.064 0.000 1.033 131 F CB 1.647 40.571 39.000 -0.126 0.000 1.126 131 F HN 0.485 nan 8.300 nan 0.000 0.462 132 S N 1.789 117.530 115.700 0.069 0.000 2.671 132 S HA 0.786 5.256 4.470 -0.000 0.000 0.299 132 S C 0.220 174.718 174.600 -0.171 0.000 1.116 132 S CA -0.318 57.860 58.200 -0.037 0.000 0.912 132 S CB 1.761 64.937 63.200 -0.040 0.000 1.130 132 S HN 1.634 nan 8.310 nan 0.000 0.501 133 A N -0.226 122.465 122.820 -0.215 0.000 2.952 133 A HA 0.171 4.491 4.320 -0.000 0.000 0.252 133 A C 1.937 179.350 177.584 -0.285 0.000 1.323 133 A CA 1.287 53.070 52.037 -0.424 0.000 0.957 133 A CB -2.490 15.819 19.000 -1.151 0.000 1.130 133 A HN 2.981 nan 8.150 nan 0.000 0.799 134 G N -1.271 107.441 108.800 -0.147 0.000 2.651 134 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.315 134 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.315 134 G C 1.423 176.227 174.900 -0.159 0.000 1.258 134 G CA 2.331 47.371 45.100 -0.100 0.000 1.002 134 G HN 2.291 nan 8.290 nan 0.000 0.551 135 T N -1.716 112.780 114.554 -0.096 0.000 3.086 135 T HA 0.472 4.822 4.350 -0.000 0.000 0.250 135 T C 2.303 176.985 174.700 -0.029 0.000 1.074 135 T CA 1.426 63.458 62.100 -0.113 0.000 0.988 135 T CB 0.382 69.164 68.868 -0.144 0.000 0.988 135 T HN 2.735 nan 8.240 nan 0.000 0.530 136 G N 1.442 110.263 108.800 0.035 0.000 2.199 136 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.254 136 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.254 136 G C -0.085 174.957 174.900 0.236 0.000 0.982 136 G CA -0.135 45.096 45.100 0.220 0.000 0.632 136 G HN 0.612 nan 8.290 nan 0.000 0.529 137 N N 1.353 120.159 118.700 0.178 0.000 2.319 137 N HA 0.521 5.261 4.740 -0.000 0.000 0.305 137 N C -2.570 173.058 175.510 0.196 0.000 1.103 137 N CA -1.089 52.080 53.050 0.199 0.000 0.815 137 N CB 2.788 41.396 38.487 0.202 0.000 1.288 137 N HN 0.155 nan 8.380 nan 0.000 0.493 138 P HA 0.226 nan 4.420 nan 0.000 0.275 138 P C -0.291 176.833 177.300 -0.294 0.000 1.266 138 P CA -0.050 62.856 63.100 -0.323 0.000 0.793 138 P CB 0.495 31.662 31.700 -0.888 0.000 1.074 139 F N -4.702 115.181 119.950 -0.111 0.000 2.953 139 F HA -0.192 4.335 4.527 -0.000 0.000 0.292 139 F C -0.121 175.238 175.800 -0.735 0.000 0.747 139 F CA 0.512 58.286 58.000 -0.376 0.000 1.222 139 F CB -3.075 35.642 39.000 -0.471 0.000 1.457 139 F HN 0.082 nan 8.300 nan 0.000 0.383 140 F N -0.074 119.958 119.950 0.137 0.000 2.518 140 F HA 0.533 5.060 4.527 -0.000 0.000 0.323 140 F C 0.799 176.637 175.800 0.064 0.000 1.129 140 F CA -0.800 57.254 58.000 0.090 0.000 0.920 140 F CB 1.550 40.586 39.000 0.060 0.000 1.160 140 F HN -0.030 nan 8.300 nan 0.000 0.440 141 T N -1.795 112.878 114.554 0.199 0.000 2.788 141 T HA 0.125 4.475 4.350 -0.000 0.000 0.287 141 T C 1.136 175.907 174.700 0.119 0.000 1.007 141 T CA -0.405 61.773 62.100 0.129 0.000 1.005 141 T CB 1.095 70.023 68.868 0.100 0.000 1.012 141 T HN 0.601 nan 8.240 nan 0.000 0.530 142 T N 0.633 115.240 114.554 0.087 0.000 2.867 142 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 142 T C 1.449 176.187 174.700 0.063 0.000 1.057 142 T CA 1.222 63.363 62.100 0.067 0.000 1.136 142 T CB -0.455 68.448 68.868 0.060 0.000 0.874 142 T HN 0.633 nan 8.240 nan 0.000 0.466 143 D N 0.924 121.369 120.400 0.075 0.000 2.144 143 D HA -0.023 4.617 4.640 -0.000 0.000 0.199 143 D C 2.369 178.714 176.300 0.074 0.000 0.984 143 D CA 0.817 54.865 54.000 0.079 0.000 0.834 143 D CB -0.280 40.578 40.800 0.095 0.000 0.955 143 D HN 0.235 nan 8.370 nan 0.000 0.465 144 S N -0.251 115.503 115.700 0.091 0.000 2.383 144 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 144 S C 2.054 176.655 174.600 0.002 0.000 1.026 144 S CA 1.163 59.410 58.200 0.077 0.000 0.981 144 S CB -0.167 63.135 63.200 0.170 0.000 0.818 144 S HN 0.289 nan 8.310 nan 0.000 0.472 145 T N 2.308 116.862 114.554 -0.000 0.000 2.674 145 T HA -0.092 4.258 4.350 -0.000 0.000 0.265 145 T C 2.117 176.767 174.700 -0.084 0.000 1.039 145 T CA 1.309 63.368 62.100 -0.069 0.000 1.150 145 T CB -0.597 68.244 68.868 -0.045 0.000 0.864 145 T HN 0.457 nan 8.240 nan 0.000 0.427 146 A N 0.718 123.527 122.820 -0.018 0.000 1.892 146 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 146 A C 2.739 180.308 177.584 -0.026 0.000 1.188 146 A CA 1.930 53.970 52.037 0.004 0.000 0.631 146 A CB -1.417 17.610 19.000 0.045 0.000 0.822 146 A HN 0.653 nan 8.150 nan 0.000 0.447 147 C N -1.541 117.742 119.300 -0.028 0.000 2.446 147 C HA -0.020 4.440 4.460 -0.000 0.000 0.277 147 C C 2.571 177.491 174.990 -0.118 0.000 1.275 147 C CA 1.047 60.032 59.018 -0.054 0.000 1.727 147 C CB -1.430 26.288 27.740 -0.037 0.000 2.010 147 C HN 0.706 nan 8.230 nan 0.000 0.486 148 L N 1.150 122.285 121.223 -0.146 0.000 2.027 148 L HA -0.062 4.278 4.340 -0.000 0.000 0.206 148 L C 2.655 179.387 176.870 -0.229 0.000 1.074 148 L CA 1.910 56.626 54.840 -0.207 0.000 0.745 148 L CB -0.659 41.270 42.059 -0.217 0.000 0.898 148 L HN 0.161 nan 8.230 nan 0.000 0.433 149 R N 0.068 120.409 120.500 -0.266 0.000 2.075 149 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 149 R C 2.227 178.430 176.300 -0.162 0.000 1.126 149 R CA 1.190 57.072 56.100 -0.365 0.000 0.963 149 R CB -1.534 28.406 30.300 -0.599 0.000 0.858 149 R HN 0.575 nan 8.270 nan 0.000 0.435 150 G N 1.463 110.212 108.800 -0.084 0.000 2.446 150 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 150 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 150 G C 1.634 176.510 174.900 -0.040 0.000 1.168 150 G CA 0.790 45.876 45.100 -0.022 0.000 0.771 150 G HN 0.235 nan 8.290 nan 0.000 0.551 151 I N 0.454 120.962 120.570 -0.104 0.000 2.179 151 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 151 I C 2.797 178.851 176.117 -0.105 0.000 1.088 151 I CA 1.391 62.608 61.300 -0.139 0.000 1.357 151 I CB -0.286 37.534 38.000 -0.300 0.000 1.051 151 I HN 0.242 nan 8.210 nan 0.000 0.409 152 E N 0.697 120.834 120.200 -0.105 0.000 2.077 152 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 152 E C 1.757 178.436 176.600 0.131 0.000 0.989 152 E CA 1.468 57.843 56.400 -0.042 0.000 0.800 152 E CB -0.131 29.580 29.700 0.017 0.000 0.746 152 E HN 0.581 nan 8.360 nan 0.000 0.452 153 I N -1.228 119.425 120.570 0.140 0.000 3.812 153 I HA 0.131 4.301 4.170 -0.000 0.000 0.320 153 I C -0.414 175.793 176.117 0.151 0.000 1.276 153 I CA -0.022 61.404 61.300 0.210 0.000 1.164 153 I CB -0.489 37.674 38.000 0.271 0.000 1.009 153 I HN -0.078 nan 8.210 nan 0.000 0.431 154 E N 0.455 120.714 120.200 0.098 0.000 2.340 154 E HA -0.177 4.173 4.350 -0.000 0.000 0.240 154 E C 0.320 176.959 176.600 0.065 0.000 1.154 154 E CA 0.357 56.800 56.400 0.073 0.000 0.717 154 E CB -1.681 28.074 29.700 0.093 0.000 1.250 154 E HN 0.746 nan 8.360 nan 0.000 0.386 155 A N 0.673 123.523 122.820 0.051 0.000 2.407 155 A HA 0.182 4.502 4.320 -0.000 0.000 0.248 155 A C 1.026 178.619 177.584 0.015 0.000 1.082 155 A CA -0.128 51.929 52.037 0.033 0.000 0.785 155 A CB 0.463 19.476 19.000 0.021 0.000 1.020 155 A HN 0.201 nan 8.150 nan 0.000 0.489 156 D N -0.282 120.121 120.400 0.006 0.000 2.269 156 D HA 0.078 4.718 4.640 -0.000 0.000 0.208 156 D C 0.310 176.575 176.300 -0.059 0.000 0.963 156 D CA 1.464 55.479 54.000 0.025 0.000 0.864 156 D CB 0.315 41.190 40.800 0.126 0.000 0.936 156 D HN 0.275 nan 8.370 nan 0.000 0.505 157 V N -0.125 119.680 119.914 -0.181 0.000 3.167 157 V HA 0.237 4.357 4.120 -0.000 0.000 0.293 157 V C -1.688 174.303 176.094 -0.172 0.000 1.379 157 V CA -0.811 61.338 62.300 -0.252 0.000 1.019 157 V CB 2.559 33.968 31.823 -0.690 0.000 1.115 157 V HN -0.277 nan 8.190 nan 0.000 0.442 158 V N 6.624 126.486 119.914 -0.086 0.000 2.347 158 V HA 0.463 4.583 4.120 -0.000 0.000 0.280 158 V C -0.054 176.040 176.094 0.001 0.000 1.021 158 V CA -0.440 61.845 62.300 -0.025 0.000 0.847 158 V CB 1.322 33.158 31.823 0.021 0.000 0.990 158 V HN 0.658 nan 8.190 nan 0.000 0.444 159 L N 5.342 126.576 121.223 0.018 0.000 2.268 159 L HA 0.441 4.781 4.340 -0.000 0.000 0.289 159 L C 0.479 177.507 176.870 0.264 0.000 1.064 159 L CA -0.216 54.704 54.840 0.132 0.000 0.824 159 L CB 0.409 42.508 42.059 0.068 0.000 1.202 159 L HN 0.567 nan 8.230 nan 0.000 0.433 160 K N 3.814 124.370 120.400 0.259 0.000 2.206 160 K HA 0.452 4.772 4.320 -0.000 0.000 0.268 160 K C 0.100 176.760 176.600 0.100 0.000 1.111 160 K CA -0.414 55.977 56.287 0.173 0.000 0.955 160 K CB 0.672 33.253 32.500 0.134 0.000 1.406 160 K HN 0.655 nan 8.250 nan 0.000 0.427 161 A N 3.450 126.256 122.820 -0.024 0.000 2.488 161 A HA 0.239 4.559 4.320 -0.000 0.000 0.249 161 A C 0.366 177.771 177.584 -0.298 0.000 1.083 161 A CA 0.162 51.910 52.037 -0.481 0.000 0.768 161 A CB 0.105 18.921 19.000 -0.306 0.000 1.017 161 A HN 0.877 nan 8.150 nan 0.000 0.496 162 T N -0.498 113.838 114.554 -0.363 0.000 2.693 162 T HA 0.575 4.925 4.350 -0.000 0.000 0.278 162 T C 0.279 174.885 174.700 -0.155 0.000 0.994 162 T CA -0.687 61.312 62.100 -0.169 0.000 1.033 162 T CB 1.086 69.911 68.868 -0.072 0.000 1.342 162 T HN 0.307 nan 8.240 nan 0.000 0.538 163 K N 0.390 120.745 120.400 -0.076 0.000 2.358 163 K HA 0.357 4.676 4.320 -0.000 0.000 0.200 163 K C 0.611 177.200 176.600 -0.018 0.000 1.030 163 K CA 0.062 56.318 56.287 -0.051 0.000 1.097 163 K CB 0.169 32.647 32.500 -0.038 0.000 0.862 163 K HN 0.629 nan 8.250 nan 0.000 0.534 164 V N -2.520 117.402 119.914 0.013 0.000 3.158 164 V HA 0.411 4.531 4.120 -0.000 0.000 0.315 164 V C 0.505 176.691 176.094 0.153 0.000 1.148 164 V CA -0.804 61.552 62.300 0.094 0.000 1.042 164 V CB 1.621 33.523 31.823 0.131 0.000 1.101 164 V HN -0.234 nan 8.190 nan 0.000 0.448 165 D N 0.778 121.338 120.400 0.268 0.000 2.224 165 D HA 0.379 5.019 4.640 -0.000 0.000 0.205 165 D C 0.849 177.225 176.300 0.128 0.000 0.965 165 D CA 2.105 56.217 54.000 0.186 0.000 0.852 165 D CB 0.315 41.225 40.800 0.183 0.000 0.947 165 D HN 1.079 nan 8.370 nan 0.000 0.494 166 G N -1.478 107.396 108.800 0.124 0.000 2.435 166 G HA2 0.262 4.222 3.960 -0.000 0.000 0.228 166 G HA3 0.262 4.222 3.960 -0.000 0.000 0.228 166 G C -1.569 173.371 174.900 0.065 0.000 1.198 166 G CA -0.555 44.577 45.100 0.053 0.000 0.948 166 G HN -0.085 nan 8.290 nan 0.000 0.487 167 V N 1.446 121.373 119.914 0.021 0.000 2.406 167 V HA 0.554 4.674 4.120 -0.000 0.000 0.272 167 V C -0.560 175.597 176.094 0.104 0.000 1.043 167 V CA -0.143 62.217 62.300 0.100 0.000 0.915 167 V CB 0.206 32.068 31.823 0.065 0.000 0.988 167 V HN 0.504 nan 8.190 nan 0.000 0.466 168 Y N 1.550 121.960 120.300 0.184 0.000 2.618 168 Y HA 0.353 4.903 4.550 -0.000 0.000 0.326 168 Y C 1.479 177.534 175.900 0.259 0.000 1.168 168 Y CA -0.833 57.379 58.100 0.186 0.000 1.269 168 Y CB 0.769 39.276 38.460 0.078 0.000 1.388 168 Y HN 0.527 nan 8.280 nan 0.000 0.528 169 D N -0.329 120.296 120.400 0.375 0.000 2.178 169 D HA -0.045 4.595 4.640 -0.000 0.000 0.202 169 D C 0.059 176.464 176.300 0.175 0.000 0.974 169 D CA 1.234 55.390 54.000 0.261 0.000 0.841 169 D CB 0.019 40.909 40.800 0.151 0.000 0.953 169 D HN 0.313 nan 8.370 nan 0.000 0.478 179 K N 1.148 121.619 120.400 0.117 0.000 2.263 179 K HA 0.591 4.911 4.320 -0.000 0.000 0.272 179 K C -0.324 176.155 176.600 -0.202 0.000 1.033 179 K CA -0.630 55.623 56.287 -0.056 0.000 0.884 179 K CB 0.923 33.309 32.500 -0.191 0.000 1.107 179 K HN 0.559 nan 8.250 nan 0.000 0.460 180 L N 5.551 126.575 121.223 -0.332 0.000 2.410 180 L HA 0.200 4.540 4.340 -0.000 0.000 0.273 180 L C -1.128 175.503 176.870 -0.399 0.000 1.144 180 L CA 0.343 54.813 54.840 -0.617 0.000 0.863 180 L CB 0.007 41.724 42.059 -0.570 0.000 1.140 180 L HN 0.503 nan 8.230 nan 0.000 0.463 181 Y N 4.560 124.729 120.300 -0.219 0.000 2.301 181 Y HA 0.213 4.763 4.550 -0.000 0.000 0.328 181 Y C 1.230 177.068 175.900 -0.105 0.000 1.242 181 Y CA -0.001 58.030 58.100 -0.115 0.000 1.323 181 Y CB 0.854 39.270 38.460 -0.073 0.000 1.266 181 Y HN 0.616 nan 8.280 nan 0.000 0.527 182 K N 0.630 121.084 120.400 0.089 0.000 2.329 182 K HA 0.187 4.507 4.320 -0.000 0.000 0.198 182 K C -0.565 176.066 176.600 0.051 0.000 1.085 182 K CA 0.469 56.781 56.287 0.042 0.000 0.961 182 K CB 0.488 32.995 32.500 0.013 0.000 0.971 182 K HN 0.699 nan 8.250 nan 0.000 0.502 183 N N 0.584 119.323 118.700 0.065 0.000 2.235 183 N HA 0.377 5.117 4.740 -0.000 0.000 0.293 183 N C -1.387 174.138 175.510 0.025 0.000 1.083 183 N CA -0.457 52.612 53.050 0.032 0.000 0.801 183 N CB 2.447 40.945 38.487 0.018 0.000 1.559 183 N HN -0.057 nan 8.380 nan 0.000 0.472 184 L N 0.646 121.852 121.223 -0.028 0.000 2.466 184 L HA 0.419 4.759 4.340 -0.000 0.000 0.258 184 L C 0.233 177.036 176.870 -0.111 0.000 0.973 184 L CA -0.741 54.058 54.840 -0.067 0.000 0.826 184 L CB 2.186 44.184 42.059 -0.102 0.000 1.372 184 L HN 0.596 nan 8.230 nan 0.000 0.409 185 S N -0.387 115.254 115.700 -0.098 0.000 2.693 185 S HA 0.394 4.864 4.470 -0.000 0.000 0.276 185 S C 0.802 175.362 174.600 -0.066 0.000 1.192 185 S CA -0.485 57.623 58.200 -0.153 0.000 0.994 185 S CB 0.617 63.786 63.200 -0.053 0.000 1.012 185 S HN 0.516 nan 8.310 nan 0.000 0.550 186 Y N 0.367 120.743 120.300 0.128 0.000 2.181 186 Y HA -0.053 4.497 4.550 -0.000 0.000 0.288 186 Y C 2.863 178.922 175.900 0.265 0.000 1.146 186 Y CA 1.220 59.479 58.100 0.264 0.000 1.164 186 Y CB -0.821 37.653 38.460 0.023 0.000 0.982 186 Y HN 0.808 nan 8.280 nan 0.000 0.515 187 A N 0.130 123.108 122.820 0.264 0.000 1.898 187 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 187 A C 2.021 179.659 177.584 0.089 0.000 1.181 187 A CA 1.825 53.957 52.037 0.159 0.000 0.620 187 A CB -0.687 18.377 19.000 0.106 0.000 0.819 187 A HN 0.494 nan 8.150 nan 0.000 0.442 188 E N -0.458 119.773 120.200 0.051 0.000 2.038 188 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 188 E C 1.961 178.527 176.600 -0.058 0.000 1.000 188 E CA 1.568 57.958 56.400 -0.016 0.000 0.803 188 E CB -0.226 29.442 29.700 -0.052 0.000 0.750 188 E HN 0.309 nan 8.360 nan 0.000 0.448 189 V N 0.891 120.780 119.914 -0.042 0.000 2.324 189 V HA -0.302 3.818 4.120 -0.000 0.000 0.250 189 V C 2.206 178.198 176.094 -0.170 0.000 1.060 189 V CA 1.875 64.082 62.300 -0.154 0.000 1.042 189 V CB -0.393 31.308 31.823 -0.202 0.000 0.650 189 V HN 0.325 nan 8.190 nan 0.000 0.450 190 I N -0.205 120.326 120.570 -0.064 0.000 2.286 190 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 190 I C 2.060 178.157 176.117 -0.033 0.000 1.104 190 I CA 1.507 62.781 61.300 -0.044 0.000 1.397 190 I CB -0.357 37.679 38.000 0.060 0.000 1.072 190 I HN 0.289 nan 8.210 nan 0.000 0.417 191 D N 0.712 121.102 120.400 -0.016 0.000 2.234 191 D HA -0.078 4.562 4.640 -0.000 0.000 0.205 191 D C 1.777 178.063 176.300 -0.024 0.000 0.962 191 D CA 0.982 54.975 54.000 -0.011 0.000 0.855 191 D CB 0.031 40.833 40.800 0.003 0.000 0.951 191 D HN 0.232 nan 8.370 nan 0.000 0.500 192 K N 0.483 120.853 120.400 -0.050 0.000 2.404 192 K HA 0.092 4.411 4.320 -0.000 0.000 0.194 192 K C -0.244 176.322 176.600 -0.058 0.000 1.023 192 K CA 0.038 56.295 56.287 -0.050 0.000 1.094 192 K CB 0.443 32.892 32.500 -0.087 0.000 0.841 192 K HN 0.057 nan 8.250 nan 0.000 0.523 193 E N 0.968 121.125 120.200 -0.071 0.000 2.440 193 E HA -0.218 4.132 4.350 -0.000 0.000 0.246 193 E C -0.736 175.810 176.600 -0.089 0.000 1.165 193 E CA 0.120 56.476 56.400 -0.075 0.000 0.726 193 E CB -1.850 27.825 29.700 -0.042 0.000 1.271 193 E HN 0.326 nan 8.360 nan 0.000 0.397 194 L N 0.869 122.012 121.223 -0.134 0.000 2.452 194 L HA 0.137 4.477 4.340 -0.000 0.000 0.267 194 L C 0.978 177.765 176.870 -0.140 0.000 1.188 194 L CA 0.061 54.823 54.840 -0.130 0.000 0.821 194 L CB 0.373 42.312 42.059 -0.200 0.000 1.102 194 L HN 0.081 nan 8.230 nan 0.000 0.470 195 K N 1.654 122.007 120.400 -0.078 0.000 2.267 195 K HA 0.399 4.719 4.320 -0.000 0.000 0.282 195 K C -0.334 176.231 176.600 -0.058 0.000 1.078 195 K CA -0.636 55.611 56.287 -0.067 0.000 0.903 195 K CB 1.481 33.968 32.500 -0.022 0.000 1.111 195 K HN 0.311 nan 8.250 nan 0.000 0.475 196 V N 2.998 122.852 119.914 -0.100 0.000 3.161 196 V HA 0.242 4.362 4.120 -0.000 0.000 0.221 196 V C 0.248 176.357 176.094 0.024 0.000 1.296 196 V CA 0.626 62.905 62.300 -0.036 0.000 1.306 196 V CB 0.119 31.898 31.823 -0.072 0.000 1.171 196 V HN 0.995 nan 8.190 nan 0.000 0.513 197 M N -0.538 119.066 119.600 0.006 0.000 3.084 197 M HA 0.478 4.958 4.480 -0.000 0.000 0.273 197 M C -1.933 174.397 176.300 0.050 0.000 1.242 197 M CA -0.895 54.446 55.300 0.068 0.000 0.819 197 M CB 1.560 34.251 32.600 0.151 0.000 1.625 197 M HN 0.192 nan 8.290 nan 0.000 0.493 198 D N 1.244 121.688 120.400 0.073 0.000 2.400 198 D HA 0.041 4.681 4.640 -0.000 0.000 0.238 198 D C 0.763 177.126 176.300 0.105 0.000 1.157 198 D CA -0.392 53.646 54.000 0.064 0.000 0.889 198 D CB 1.589 42.427 40.800 0.063 0.000 1.199 198 D HN 0.731 nan 8.370 nan 0.000 0.436 199 L N 2.120 123.391 121.223 0.079 0.000 2.079 199 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 199 L C 2.240 179.202 176.870 0.153 0.000 1.081 199 L CA 1.773 56.680 54.840 0.112 0.000 0.752 199 L CB -0.664 41.433 42.059 0.065 0.000 0.896 199 L HN 0.468 nan 8.230 nan 0.000 0.433 200 S N -0.265 115.515 115.700 0.132 0.000 2.371 200 S HA -0.063 4.407 4.470 -0.000 0.000 0.224 200 S C 2.101 176.787 174.600 0.142 0.000 1.029 200 S CA 0.930 59.216 58.200 0.143 0.000 0.978 200 S CB -0.631 62.681 63.200 0.187 0.000 0.833 200 S HN 0.653 nan 8.310 nan 0.000 0.466 201 A N 1.279 124.194 122.820 0.158 0.000 1.858 201 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 201 A C 1.914 179.581 177.584 0.139 0.000 1.190 201 A CA 1.385 53.503 52.037 0.136 0.000 0.617 201 A CB -0.979 18.109 19.000 0.147 0.000 0.827 201 A HN 0.451 nan 8.150 nan 0.000 0.443 202 F N 1.249 121.224 119.950 0.041 0.000 2.171 202 F HA -0.133 4.394 4.527 -0.000 0.000 0.300 202 F C 2.488 178.280 175.800 -0.013 0.000 1.090 202 F CA 2.116 60.140 58.000 0.039 0.000 1.293 202 F CB -0.405 38.629 39.000 0.058 0.000 1.013 202 F HN 0.205 nan 8.300 nan 0.000 0.486 203 T N 0.582 115.192 114.554 0.093 0.000 2.857 203 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 203 T C 1.860 176.507 174.700 -0.087 0.000 1.048 203 T CA 1.211 63.303 62.100 -0.013 0.000 1.139 203 T CB -0.414 68.487 68.868 0.056 0.000 0.874 203 T HN 0.164 nan 8.240 nan 0.000 0.455 204 L N 1.483 122.688 121.223 -0.029 0.000 2.056 204 L HA 0.129 4.469 4.340 -0.000 0.000 0.207 204 L C 2.587 179.433 176.870 -0.039 0.000 1.078 204 L CA 1.710 56.553 54.840 0.005 0.000 0.749 204 L CB -0.975 41.075 42.059 -0.015 0.000 0.901 204 L HN 0.212 nan 8.230 nan 0.000 0.433 205 A N -0.658 122.065 122.820 -0.161 0.000 1.933 205 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 205 A C 2.530 179.823 177.584 -0.485 0.000 1.175 205 A CA 1.726 53.624 52.037 -0.232 0.000 0.628 205 A CB -0.591 18.284 19.000 -0.209 0.000 0.814 205 A HN 0.481 nan 8.150 nan 0.000 0.444 206 R N -0.332 119.705 120.500 -0.772 0.000 2.066 206 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 206 R C 1.226 177.170 176.300 -0.592 0.000 1.131 206 R CA 1.744 57.151 56.100 -1.155 0.000 0.955 206 R CB -0.293 29.469 30.300 -0.897 0.000 0.851 206 R HN 0.403 nan 8.270 nan 0.000 0.432 207 D N -0.669 119.522 120.400 -0.348 0.000 2.264 207 D HA -0.110 4.530 4.640 -0.000 0.000 0.208 207 D C 0.933 176.977 176.300 -0.426 0.000 0.966 207 D CA 1.256 55.064 54.000 -0.319 0.000 0.864 207 D CB -0.015 40.614 40.800 -0.284 0.000 0.933 207 D HN 0.477 nan 8.370 nan 0.000 0.499 208 H N -1.390 117.565 119.070 -0.192 0.000 2.652 208 H HA 0.348 4.903 4.556 -0.000 0.000 0.274 208 H C 1.264 176.529 175.328 -0.106 0.000 1.021 208 H CA 0.385 56.356 56.048 -0.129 0.000 1.187 208 H CB 0.790 30.483 29.762 -0.114 0.000 1.505 208 H HN 0.063 nan 8.280 nan 0.000 0.530 209 G N 1.435 110.189 108.800 -0.077 0.000 2.249 209 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.273 209 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.273 209 G C 0.210 175.156 174.900 0.077 0.000 1.036 209 G CA 0.379 45.481 45.100 0.004 0.000 0.824 209 G HN 0.281 nan 8.290 nan 0.000 0.504 210 M N 2.039 121.664 119.600 0.042 0.000 2.194 210 M HA 0.459 4.939 4.480 -0.000 0.000 0.347 210 M C -1.701 174.682 176.300 0.138 0.000 1.439 210 M CA -2.838 52.498 55.300 0.060 0.000 1.131 210 M CB 0.503 33.106 32.600 0.006 0.000 1.733 210 M HN 0.083 nan 8.290 nan 0.000 0.467 211 P HA 0.285 nan 4.420 nan 0.000 0.275 211 P C -1.095 176.244 177.300 0.065 0.000 1.228 211 P CA 0.062 63.223 63.100 0.102 0.000 0.786 211 P CB 0.527 32.273 31.700 0.076 0.000 0.927 212 I N 2.354 122.968 120.570 0.074 0.000 2.474 212 I HA 0.438 4.608 4.170 -0.000 0.000 0.294 212 I C 0.622 176.789 176.117 0.084 0.000 1.005 212 I CA -0.770 60.581 61.300 0.086 0.000 1.113 212 I CB 1.938 40.026 38.000 0.146 0.000 1.289 212 I HN 0.036 nan 8.210 nan 0.000 0.436 213 R N 4.668 125.224 120.500 0.094 0.000 2.437 213 R HA 0.603 4.943 4.340 -0.000 0.000 0.310 213 R C -1.378 175.051 176.300 0.216 0.000 0.955 213 R CA -0.824 55.352 56.100 0.126 0.000 0.851 213 R CB 2.229 32.580 30.300 0.084 0.000 1.161 213 R HN 0.331 nan 8.270 nan 0.000 0.446 214 V N 5.826 125.868 119.914 0.215 0.000 2.370 214 V HA 0.519 4.639 4.120 -0.000 0.000 0.283 214 V C -0.272 176.003 176.094 0.301 0.000 1.023 214 V CA -0.569 61.869 62.300 0.230 0.000 0.857 214 V CB 0.689 32.598 31.823 0.144 0.000 0.985 214 V HN 0.685 nan 8.190 nan 0.000 0.443 215 F N 2.400 122.387 119.950 0.061 0.000 2.664 215 F HA 0.656 5.183 4.527 -0.000 0.000 0.317 215 F C -0.435 175.403 175.800 0.064 0.000 1.108 215 F CA -1.211 56.825 58.000 0.060 0.000 0.957 215 F CB 1.884 40.918 39.000 0.056 0.000 1.365 215 F HN 0.279 nan 8.300 nan 0.000 0.475 216 N N 2.401 121.086 118.700 -0.024 0.000 2.602 216 N HA 0.123 4.862 4.740 -0.000 0.000 0.238 216 N C 0.325 175.724 175.510 -0.184 0.000 1.084 216 N CA -0.240 52.735 53.050 -0.124 0.000 0.952 216 N CB 1.078 39.587 38.487 0.036 0.000 1.244 216 N HN 0.955 nan 8.380 nan 0.000 0.512 217 M N 2.622 121.920 119.600 -0.504 0.000 2.374 217 M HA 0.108 4.588 4.480 -0.000 0.000 0.264 217 M C 1.688 177.957 176.300 -0.051 0.000 1.067 217 M CA 1.177 56.331 55.300 -0.243 0.000 1.103 217 M CB -0.191 32.215 32.600 -0.322 0.000 1.402 217 M HN 0.519 nan 8.290 nan 0.000 0.444 218 G N 0.329 109.091 108.800 -0.064 0.000 2.475 218 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 218 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 218 G C 0.469 175.380 174.900 0.018 0.000 1.125 218 G CA 0.529 45.620 45.100 -0.016 0.000 0.755 218 G HN 0.431 nan 8.290 nan 0.000 0.565 219 K N 1.776 122.200 120.400 0.040 0.000 2.310 219 K HA 0.299 4.619 4.320 -0.000 0.000 0.290 219 K C -2.524 174.121 176.600 0.075 0.000 1.077 219 K CA -1.680 54.642 56.287 0.059 0.000 0.922 219 K CB 1.253 33.799 32.500 0.077 0.000 1.057 219 K HN 0.023 nan 8.250 nan 0.000 0.479 220 P HA -0.102 nan 4.420 nan 0.000 0.264 220 P C 0.848 178.187 177.300 0.065 0.000 1.183 220 P CA 0.866 64.002 63.100 0.060 0.000 0.763 220 P CB 0.771 32.496 31.700 0.042 0.000 0.807 221 G N 2.263 111.104 108.800 0.069 0.000 2.345 221 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.218 221 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.218 221 G C 1.290 176.238 174.900 0.080 0.000 1.058 221 G CA 0.557 45.694 45.100 0.062 0.000 0.632 221 G HN 0.660 nan 8.290 nan 0.000 0.508 222 A N 0.239 123.137 122.820 0.131 0.000 1.908 222 A HA 0.249 4.569 4.320 -0.000 0.000 0.218 222 A C 2.417 180.069 177.584 0.112 0.000 1.181 222 A CA 2.517 54.666 52.037 0.187 0.000 0.627 222 A CB -0.358 18.849 19.000 0.344 0.000 0.818 222 A HN 1.411 nan 8.150 nan 0.000 0.445 223 L N -0.224 121.088 121.223 0.148 0.000 2.017 223 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 223 L C 2.412 179.229 176.870 -0.088 0.000 1.073 223 L CA 2.422 57.244 54.840 -0.030 0.000 0.745 223 L CB -0.624 41.507 42.059 0.120 0.000 0.894 223 L HN 0.445 nan 8.230 nan 0.000 0.432 224 R N -1.094 119.399 120.500 -0.012 0.000 2.115 224 R HA -0.150 4.190 4.340 -0.000 0.000 0.230 224 R C 2.308 178.592 176.300 -0.028 0.000 1.111 224 R CA 1.520 57.611 56.100 -0.014 0.000 0.976 224 R CB -0.155 30.148 30.300 0.005 0.000 0.870 224 R HN 0.574 nan 8.270 nan 0.000 0.445 225 Q N -0.352 119.434 119.800 -0.024 0.000 2.084 225 Q HA -0.124 4.215 4.340 -0.000 0.000 0.202 225 Q C 2.088 178.056 176.000 -0.053 0.000 0.978 225 Q CA 1.648 57.436 55.803 -0.024 0.000 0.844 225 Q CB 0.162 28.903 28.738 0.004 0.000 0.898 225 Q HN 0.219 nan 8.270 nan 0.000 0.426 226 V N -0.092 119.751 119.914 -0.118 0.000 2.358 226 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 226 V C 2.110 178.189 176.094 -0.025 0.000 1.047 226 V CA 1.250 63.461 62.300 -0.149 0.000 1.035 226 V CB -0.203 31.333 31.823 -0.478 0.000 0.658 226 V HN 0.168 nan 8.190 nan 0.000 0.452 227 V N 0.672 120.572 119.914 -0.024 0.000 2.871 227 V HA -0.107 4.013 4.120 -0.000 0.000 0.256 227 V C 2.136 178.217 176.094 -0.022 0.000 1.082 227 V CA 2.035 64.389 62.300 0.092 0.000 1.105 227 V CB -0.536 31.327 31.823 0.068 0.000 0.713 227 V HN 0.795 nan 8.190 nan 0.000 0.473 228 T N -2.702 111.820 114.554 -0.053 0.000 3.174 228 T HA 0.577 4.927 4.350 -0.000 0.000 0.269 228 T C 0.420 175.067 174.700 -0.089 0.000 1.017 228 T CA 0.335 62.390 62.100 -0.075 0.000 0.899 228 T CB 0.520 69.362 68.868 -0.043 0.000 1.077 228 T HN 0.519 nan 8.240 nan 0.000 0.552 229 G N 0.291 109.031 108.800 -0.100 0.000 2.547 229 G HA2 0.422 4.382 3.960 -0.000 0.000 0.291 229 G HA3 0.422 4.382 3.960 -0.000 0.000 0.291 229 G C 0.161 175.015 174.900 -0.076 0.000 1.471 229 G CA -0.103 44.946 45.100 -0.085 0.000 0.798 229 G HN 0.173 nan 8.290 nan 0.000 0.504 230 T N -2.370 112.148 114.554 -0.060 0.000 3.086 230 T HA 0.217 4.567 4.350 -0.000 0.000 0.250 230 T C 0.993 175.689 174.700 -0.007 0.000 1.074 230 T CA 0.776 62.855 62.100 -0.034 0.000 0.988 230 T CB 0.427 69.272 68.868 -0.038 0.000 0.988 230 T HN 0.298 nan 8.240 nan 0.000 0.530 231 E N 1.147 121.342 120.200 -0.007 0.000 2.166 231 E HA 0.155 4.505 4.350 -0.000 0.000 0.192 231 E C 0.641 177.251 176.600 0.017 0.000 0.967 231 E CA 0.322 56.724 56.400 0.003 0.000 0.840 231 E CB -0.011 29.688 29.700 -0.001 0.000 0.795 231 E HN 0.487 nan 8.360 nan 0.000 0.470 232 E N 1.221 121.434 120.200 0.021 0.000 2.417 232 E HA 0.246 4.596 4.350 -0.000 0.000 0.261 232 E C 0.725 177.369 176.600 0.073 0.000 1.000 232 E CA 0.716 57.144 56.400 0.047 0.000 0.919 232 E CB 0.572 30.299 29.700 0.046 0.000 0.955 232 E HN 0.279 nan 8.360 nan 0.000 0.455 233 G N 3.515 112.369 108.800 0.091 0.000 2.593 233 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.237 233 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.237 233 G C -0.470 174.473 174.900 0.071 0.000 1.312 233 G CA -0.156 45.012 45.100 0.115 0.000 0.896 233 G HN 0.528 nan 8.290 nan 0.000 0.574 234 T N 1.061 115.667 114.554 0.087 0.000 2.792 234 T HA 0.652 5.002 4.350 -0.000 0.000 0.280 234 T C -0.012 174.733 174.700 0.075 0.000 0.990 234 T CA 0.177 62.317 62.100 0.067 0.000 0.960 234 T CB 1.619 70.524 68.868 0.062 0.000 0.939 234 T HN 0.744 nan 8.240 nan 0.000 0.439 235 T N 3.958 118.544 114.554 0.053 0.000 2.767 235 T HA 0.588 4.938 4.350 -0.000 0.000 0.284 235 T C -0.060 174.643 174.700 0.005 0.000 0.973 235 T CA -0.420 61.705 62.100 0.043 0.000 0.996 235 T CB 0.267 69.157 68.868 0.037 0.000 0.927 235 T HN 0.401 nan 8.240 nan 0.000 0.456 236 I N 3.968 124.531 120.570 -0.012 0.000 2.389 236 I HA 0.603 4.773 4.170 -0.000 0.000 0.288 236 I C 0.241 176.200 176.117 -0.263 0.000 0.999 236 I CA -0.618 60.616 61.300 -0.109 0.000 1.129 236 I CB 1.154 39.159 38.000 0.008 0.000 1.288 236 I HN 0.814 nan 8.210 nan 0.000 0.444 237 C N 1.580 120.609 119.300 -0.451 0.000 3.336 237 C HA 0.537 4.997 4.460 -0.000 0.000 0.339 237 C C -0.280 174.359 174.990 -0.585 0.000 1.468 237 C CA -1.013 57.718 59.018 -0.479 0.000 1.287 237 C CB 1.347 29.008 27.740 -0.132 0.000 1.682 237 C HN 0.835 nan 8.230 nan 0.000 0.451 238 E N 0.625 120.726 120.200 -0.165 0.000 2.414 238 E HA 0.433 4.783 4.350 -0.000 0.000 0.263 238 E C 0.800 177.398 176.600 -0.005 0.000 1.000 238 E CA 0.617 57.056 56.400 0.064 0.000 0.914 238 E CB 0.740 30.556 29.700 0.194 0.000 0.948 238 E HN 0.898 nan 8.360 nan 0.000 0.444 239 G N 0.000 108.813 108.800 0.021 0.000 5.446 239 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 239 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 239 G CA 0.000 45.106 45.100 0.011 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925