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 2g0n_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVFLI CFSLVSPASF ENVRAKWYPE DATA SEQUENCE VRHHCPHTPI LLVGTKLDLR DDKDTIERLR DKKLAPITYP QGLAMAREIG DATA SEQUENCE SVKYLECSAL TQRGLKTVFD EAIRAVLG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 Q N 1.610 121.425 119.800 0.024 0.000 2.300 2 Q HA 0.607 4.945 4.340 -0.002 0.000 0.280 2 Q C -0.902 175.118 176.000 0.035 0.000 1.033 2 Q CA 0.555 56.375 55.803 0.027 0.000 0.903 2 Q CB 0.988 29.742 28.738 0.026 0.000 1.195 2 Q HN 0.739 nan 8.270 nan 0.000 0.386 3 A N 5.171 128.014 122.820 0.038 0.000 2.337 3 A HA 0.722 5.041 4.320 -0.002 0.000 0.329 3 A C -0.965 176.648 177.584 0.048 0.000 1.146 3 A CA -0.710 51.356 52.037 0.049 0.000 0.800 3 A CB 0.932 19.965 19.000 0.056 0.000 1.220 3 A HN 0.810 nan 8.150 nan 0.000 0.472 4 I N 1.525 122.132 120.570 0.061 0.000 2.499 4 I HA 0.320 4.488 4.170 -0.002 0.000 0.288 4 I C -0.170 175.985 176.117 0.064 0.000 1.048 4 I CA -0.490 60.838 61.300 0.048 0.000 1.062 4 I CB 2.201 40.233 38.000 0.054 0.000 1.238 4 I HN 0.720 nan 8.210 nan 0.000 0.426 5 K N 6.101 126.505 120.400 0.007 0.000 2.253 5 K HA 0.430 4.749 4.320 -0.002 0.000 0.277 5 K C -1.154 175.377 176.600 -0.114 0.000 1.053 5 K CA -0.323 55.943 56.287 -0.035 0.000 0.892 5 K CB 1.232 33.611 32.500 -0.202 0.000 1.102 5 K HN 0.701 nan 8.250 nan 0.000 0.469 6 C N 5.172 124.471 119.300 -0.001 0.000 2.345 6 C HA 0.609 5.068 4.460 -0.002 0.000 0.323 6 C C -0.775 174.203 174.990 -0.021 0.000 1.276 6 C CA -0.478 58.513 59.018 -0.044 0.000 1.543 6 C CB 0.392 28.189 27.740 0.096 0.000 2.211 6 C HN 0.621 nan 8.230 nan 0.000 0.493 7 V N 6.923 126.698 119.914 -0.231 0.000 2.459 7 V HA 0.485 4.604 4.120 -0.002 0.000 0.295 7 V C -0.156 175.952 176.094 0.024 0.000 1.029 7 V CA -0.424 61.819 62.300 -0.095 0.000 0.874 7 V CB 1.682 33.320 31.823 -0.308 0.000 0.985 7 V HN 0.738 nan 8.190 nan 0.000 0.438 8 V N 5.963 125.955 119.914 0.129 0.000 2.394 8 V HA 0.643 4.762 4.120 -0.002 0.000 0.282 8 V C -0.004 176.111 176.094 0.035 0.000 1.031 8 V CA -0.393 61.957 62.300 0.083 0.000 0.881 8 V CB 1.592 33.471 31.823 0.093 0.000 0.982 8 V HN 0.769 nan 8.190 nan 0.000 0.451 9 V N 1.955 121.823 119.914 -0.078 0.000 3.074 9 V HA 1.165 5.284 4.120 -0.002 0.000 0.314 9 V C -0.021 175.664 176.094 -0.682 0.000 1.117 9 V CA -0.049 62.034 62.300 -0.361 0.000 1.014 9 V CB 1.703 33.346 31.823 -0.300 0.000 1.057 9 V HN 1.475 nan 8.190 nan 0.000 0.438 10 G N 0.772 108.767 108.800 -1.341 0.000 2.350 10 G HA2 0.324 4.283 3.960 -0.002 0.000 0.304 10 G HA3 0.324 4.283 3.960 -0.002 0.000 0.304 10 G C -1.657 172.925 174.900 -0.530 0.000 1.421 10 G CA -0.608 43.773 45.100 -1.198 0.000 0.934 10 G HN 0.946 nan 8.290 nan 0.000 0.632 11 D N -0.154 120.307 120.400 0.102 0.000 2.390 11 D HA 0.434 5.073 4.640 -0.002 0.000 0.236 11 D C 1.393 177.809 176.300 0.193 0.000 1.189 11 D CA 1.294 55.514 54.000 0.368 0.000 0.887 11 D CB 0.475 41.497 40.800 0.371 0.000 1.198 11 D HN 0.799 nan 8.370 nan 0.000 0.444 12 G N -0.282 108.649 108.800 0.219 0.000 2.321 12 G HA2 0.329 4.288 3.960 -0.002 0.000 0.237 12 G HA3 0.329 4.288 3.960 -0.002 0.000 0.237 12 G C 0.728 175.710 174.900 0.137 0.000 1.282 12 G CA 0.245 45.446 45.100 0.168 0.000 0.886 12 G HN 0.953 nan 8.290 nan 0.000 0.528 13 A N 0.280 123.167 122.820 0.112 0.000 3.021 13 A HA -0.208 4.111 4.320 -0.002 0.000 0.257 13 A C 1.829 179.464 177.584 0.085 0.000 1.277 13 A CA 1.950 54.043 52.037 0.093 0.000 1.012 13 A CB -2.210 16.848 19.000 0.096 0.000 1.147 13 A HN 2.231 nan 8.150 nan 0.000 0.861 14 V N -3.555 116.406 119.914 0.078 0.000 3.041 14 V HA 0.504 4.623 4.120 -0.002 0.000 0.260 14 V C 1.869 177.981 176.094 0.030 0.000 1.105 14 V CA 1.494 63.829 62.300 0.059 0.000 1.125 14 V CB -0.212 31.646 31.823 0.057 0.000 0.730 14 V HN 2.514 nan 8.190 nan 0.000 0.479 15 G N 0.277 109.097 108.800 0.034 0.000 2.141 15 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.164 15 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.164 15 G C 0.501 175.406 174.900 0.008 0.000 1.009 15 G CA 0.260 45.378 45.100 0.031 0.000 0.677 15 G HN 0.479 nan 8.290 nan 0.000 0.508 16 K N -0.301 120.102 120.400 0.004 0.000 2.026 16 K HA -0.061 4.258 4.320 -0.002 0.000 0.208 16 K C 2.524 179.111 176.600 -0.022 0.000 1.048 16 K CA 1.884 58.172 56.287 0.002 0.000 0.929 16 K CB -0.272 32.237 32.500 0.015 0.000 0.713 16 K HN 0.319 nan 8.250 nan 0.000 0.439 17 T N 0.976 115.508 114.554 -0.036 0.000 2.777 17 T HA -0.133 4.216 4.350 -0.002 0.000 0.266 17 T C 2.202 176.772 174.700 -0.216 0.000 1.040 17 T CA 1.092 63.119 62.100 -0.121 0.000 1.141 17 T CB -0.418 68.407 68.868 -0.071 0.000 0.868 17 T HN 0.283 nan 8.240 nan 0.000 0.444 18 C N 1.009 120.203 119.300 -0.177 0.000 2.425 18 C HA 0.031 4.490 4.460 -0.002 0.000 0.277 18 C C 2.662 177.585 174.990 -0.112 0.000 1.280 18 C CA 0.254 59.121 59.018 -0.251 0.000 1.744 18 C CB -1.386 26.203 27.740 -0.253 0.000 1.989 18 C HN 0.532 nan 8.230 nan 0.000 0.491 19 L N 0.310 121.521 121.223 -0.020 0.000 2.012 19 L HA -0.152 4.187 4.340 -0.002 0.000 0.210 19 L C 2.397 179.297 176.870 0.051 0.000 1.073 19 L CA 1.833 56.712 54.840 0.066 0.000 0.748 19 L CB -0.359 41.750 42.059 0.083 0.000 0.891 19 L HN 0.316 nan 8.230 nan 0.000 0.431 20 L N -0.819 120.354 121.223 -0.084 0.000 2.056 20 L HA -0.223 4.116 4.340 -0.002 0.000 0.207 20 L C 2.485 179.155 176.870 -0.333 0.000 1.078 20 L CA 1.444 56.148 54.840 -0.227 0.000 0.749 20 L CB -0.473 41.323 42.059 -0.438 0.000 0.901 20 L HN 0.293 nan 8.230 nan 0.000 0.433 21 I N -1.115 119.210 120.570 -0.408 0.000 2.252 21 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 21 I C 2.821 178.848 176.117 -0.149 0.000 1.102 21 I CA 1.102 62.216 61.300 -0.310 0.000 1.385 21 I CB -0.223 37.597 38.000 -0.300 0.000 1.064 21 I HN 0.183 nan 8.210 nan 0.000 0.414 22 S N 0.013 115.665 115.700 -0.079 0.000 2.368 22 S HA -0.244 4.225 4.470 -0.002 0.000 0.225 22 S C 2.134 176.761 174.600 0.045 0.000 1.030 22 S CA 1.330 59.549 58.200 0.032 0.000 0.999 22 S CB -0.336 62.956 63.200 0.153 0.000 0.844 22 S HN 0.481 nan 8.310 nan 0.000 0.459 23 Y N 2.442 122.683 120.300 -0.099 0.000 2.133 23 Y HA -0.098 4.451 4.550 -0.001 0.000 0.287 23 Y C 2.796 178.583 175.900 -0.188 0.000 1.134 23 Y CA 2.329 60.332 58.100 -0.162 0.000 1.133 23 Y CB -1.120 37.119 38.460 -0.369 0.000 0.987 23 Y HN 0.454 nan 8.280 nan 0.000 0.502 24 T N -3.605 110.758 114.554 -0.318 0.000 2.985 24 T HA -0.097 4.252 4.350 -0.002 0.000 0.266 24 T C 1.603 176.164 174.700 -0.231 0.000 1.076 24 T CA 1.498 63.388 62.100 -0.349 0.000 1.135 24 T CB -0.899 67.878 68.868 -0.152 0.000 0.890 24 T HN 0.500 nan 8.240 nan 0.000 0.480 25 T N -2.046 112.414 114.554 -0.156 0.000 3.001 25 T HA 0.205 4.554 4.350 -0.002 0.000 0.251 25 T C 1.005 175.654 174.700 -0.085 0.000 1.040 25 T CA 0.370 62.409 62.100 -0.102 0.000 0.985 25 T CB -0.426 68.403 68.868 -0.065 0.000 1.011 25 T HN 0.335 nan 8.240 nan 0.000 0.509 26 N N 1.068 119.715 118.700 -0.088 0.000 2.782 26 N HA -0.143 4.596 4.740 -0.002 0.000 0.251 26 N C -0.400 175.110 175.510 -0.000 0.000 1.101 26 N CA 0.827 53.852 53.050 -0.043 0.000 0.764 26 N CB -1.521 36.935 38.487 -0.052 0.000 1.122 26 N HN 1.042 nan 8.380 nan 0.000 0.561 27 A N -0.056 122.770 122.820 0.009 0.000 2.455 27 A HA 0.619 4.938 4.320 -0.002 0.000 0.300 27 A C -0.797 176.836 177.584 0.081 0.000 1.040 27 A CA -0.656 51.408 52.037 0.046 0.000 0.697 27 A CB 0.706 19.715 19.000 0.016 0.000 1.265 27 A HN 0.261 nan 8.150 nan 0.000 0.407 28 F N 3.820 123.757 119.950 -0.022 0.000 2.427 28 F HA 0.486 5.011 4.527 -0.003 0.000 0.352 28 F C -1.249 174.538 175.800 -0.022 0.000 1.100 28 F CA -1.200 56.787 58.000 -0.022 0.000 1.191 28 F CB 1.175 40.167 39.000 -0.014 0.000 1.128 28 F HN 0.531 nan 8.300 nan 0.000 0.533 29 P HA -0.129 nan 4.420 nan 0.000 0.214 29 P C 1.380 178.616 177.300 -0.107 0.000 1.172 29 P CA 2.789 65.703 63.100 -0.310 0.000 0.925 29 P CB -0.312 31.125 31.700 -0.438 0.000 0.793 30 G N -1.933 106.841 108.800 -0.043 0.000 2.746 30 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.236 30 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.236 30 G C 1.301 176.235 174.900 0.058 0.000 1.172 30 G CA 1.170 46.356 45.100 0.143 0.000 0.736 30 G HN 0.407 nan 8.290 nan 0.000 0.519 31 E N -1.713 118.494 120.200 0.011 0.000 2.152 31 E HA 0.467 4.816 4.350 -0.002 0.000 0.195 31 E C 0.849 177.440 176.600 -0.015 0.000 0.934 31 E CA 1.446 57.848 56.400 0.003 0.000 0.869 31 E CB -0.248 29.452 29.700 -0.000 0.000 0.842 31 E HN 1.741 nan 8.360 nan 0.000 0.472 32 Y N -0.207 120.070 120.300 -0.037 0.000 2.406 32 Y HA 0.746 5.295 4.550 -0.002 0.000 0.340 32 Y C -0.445 175.408 175.900 -0.079 0.000 0.975 32 Y CA -1.588 56.484 58.100 -0.047 0.000 1.056 32 Y CB 0.875 39.312 38.460 -0.039 0.000 1.210 32 Y HN 0.159 nan 8.280 nan 0.000 0.448 33 I N 5.920 126.441 120.570 -0.081 0.000 2.328 33 I HA 0.377 4.546 4.170 -0.002 0.000 0.287 33 I C -2.433 173.633 176.117 -0.085 0.000 1.012 33 I CA -2.112 59.125 61.300 -0.106 0.000 1.195 33 I CB 1.753 39.686 38.000 -0.111 0.000 1.350 33 I HN 0.565 nan 8.210 nan 0.000 0.464 34 P HA -0.026 nan 4.420 nan 0.000 0.261 34 P C 0.956 178.167 177.300 -0.148 0.000 1.173 34 P CA 0.208 63.259 63.100 -0.082 0.000 0.760 34 P CB 0.546 32.236 31.700 -0.017 0.000 0.783 35 T N -0.554 113.885 114.554 -0.193 0.000 3.009 35 T HA 0.004 4.353 4.350 -0.002 0.000 0.258 35 T C 0.993 175.324 174.700 -0.615 0.000 1.063 35 T CA 0.030 61.951 62.100 -0.297 0.000 1.139 35 T CB -0.411 68.351 68.868 -0.177 0.000 0.890 35 T HN 0.257 nan 8.240 nan 0.000 0.471 36 V N 1.921 121.565 119.914 -0.449 0.000 3.061 36 V HA 0.181 4.300 4.120 -0.002 0.000 0.306 36 V C -0.551 175.159 176.094 -0.640 0.000 1.118 36 V CA -0.113 61.894 62.300 -0.488 0.000 1.231 36 V CB -0.205 31.485 31.823 -0.223 0.000 0.956 36 V HN 0.491 nan 8.190 nan 0.000 0.499 37 F N 5.096 125.022 119.950 -0.040 0.000 2.291 37 F HA 0.426 4.952 4.527 -0.001 0.000 0.368 37 F C 0.368 176.126 175.800 -0.071 0.000 1.085 37 F CA -0.599 57.385 58.000 -0.027 0.000 1.165 37 F CB 0.482 39.448 39.000 -0.057 0.000 1.429 37 F HN 0.486 nan 8.300 nan 0.000 0.503 38 D N 1.217 121.611 120.400 -0.011 0.000 2.432 38 D HA 0.256 4.895 4.640 -0.002 0.000 0.258 38 D C -0.523 175.544 176.300 -0.389 0.000 1.146 38 D CA -0.359 53.454 54.000 -0.311 0.000 1.015 38 D CB 1.029 41.451 40.800 -0.630 0.000 1.107 38 D HN 0.245 nan 8.370 nan 0.000 0.529 39 N N 0.675 119.014 118.700 -0.601 0.000 2.444 39 N HA 0.232 4.971 4.740 -0.002 0.000 0.262 39 N C -0.905 174.264 175.510 -0.568 0.000 0.974 39 N CA -0.276 52.410 53.050 -0.606 0.000 0.933 39 N CB 0.657 38.632 38.487 -0.853 0.000 1.137 39 N HN 0.265 nan 8.380 nan 0.000 0.498 40 Y N -0.109 120.100 120.300 -0.152 0.000 2.480 40 Y HA 0.569 5.118 4.550 -0.002 0.000 0.323 40 Y C 0.887 176.742 175.900 -0.076 0.000 1.267 40 Y CA -0.636 57.405 58.100 -0.098 0.000 1.336 40 Y CB 1.389 39.809 38.460 -0.066 0.000 1.361 40 Y HN 0.280 nan 8.280 nan 0.000 0.518 41 S N 0.323 116.074 115.700 0.085 0.000 2.575 41 S HA 0.841 5.310 4.470 -0.002 0.000 0.278 41 S C -1.442 173.152 174.600 -0.010 0.000 1.139 41 S CA -0.464 57.752 58.200 0.025 0.000 0.954 41 S CB 0.566 63.757 63.200 -0.015 0.000 1.054 41 S HN 0.840 nan 8.310 nan 0.000 0.483 42 A N 4.113 126.934 122.820 0.002 0.000 2.401 42 A HA 0.834 5.153 4.320 -0.002 0.000 0.310 42 A C -0.968 176.613 177.584 -0.005 0.000 1.075 42 A CA -0.854 51.153 52.037 -0.050 0.000 0.746 42 A CB 1.196 20.208 19.000 0.020 0.000 1.277 42 A HN 0.801 nan 8.150 nan 0.000 0.425 43 N N 0.517 119.197 118.700 -0.033 0.000 2.296 43 N HA 0.557 5.296 4.740 -0.002 0.000 0.294 43 N C -1.577 173.937 175.510 0.006 0.000 1.033 43 N CA -0.282 52.767 53.050 -0.001 0.000 0.839 43 N CB 2.336 40.816 38.487 -0.012 0.000 1.395 43 N HN 0.337 nan 8.380 nan 0.000 0.479 44 V N 1.966 121.903 119.914 0.039 0.000 2.656 44 V HA 0.359 4.478 4.120 -0.002 0.000 0.307 44 V C -0.022 176.096 176.094 0.040 0.000 1.051 44 V CA -0.804 61.527 62.300 0.051 0.000 0.893 44 V CB 2.110 33.992 31.823 0.098 0.000 0.999 44 V HN 0.625 nan 8.190 nan 0.000 0.426 45 M N 5.443 125.062 119.600 0.032 0.000 2.184 45 M HA 0.443 4.922 4.480 -0.002 0.000 0.351 45 M C -0.915 175.405 176.300 0.033 0.000 1.395 45 M CA 0.413 55.729 55.300 0.027 0.000 1.117 45 M CB 0.554 33.166 32.600 0.019 0.000 1.708 45 M HN 0.440 nan 8.290 nan 0.000 0.468 46 V N 4.336 124.269 119.914 0.031 0.000 2.443 46 V HA 0.428 4.547 4.120 -0.002 0.000 0.293 46 V C 0.269 176.378 176.094 0.025 0.000 1.021 46 V CA 0.017 62.337 62.300 0.032 0.000 0.848 46 V CB 0.682 32.527 31.823 0.037 0.000 0.998 46 V HN 0.950 nan 8.190 nan 0.000 0.424 47 D N 2.592 123.006 120.400 0.022 0.000 2.689 47 D HA 0.043 4.682 4.640 -0.002 0.000 0.237 47 D C 1.594 177.904 176.300 0.016 0.000 1.148 47 D CA 1.375 55.386 54.000 0.018 0.000 0.656 47 D CB -1.436 39.374 40.800 0.017 0.000 1.050 47 D HN 2.539 nan 8.370 nan 0.000 0.426 48 G N -2.931 105.879 108.800 0.016 0.000 2.168 48 G HA2 0.334 4.293 3.960 -0.002 0.000 0.257 48 G HA3 0.334 4.293 3.960 -0.002 0.000 0.257 48 G C 0.484 175.392 174.900 0.013 0.000 0.997 48 G CA 1.982 47.090 45.100 0.013 0.000 0.708 48 G HN 2.250 nan 8.290 nan 0.000 0.520 49 K N 0.466 120.875 120.400 0.015 0.000 2.378 49 K HA 0.883 5.202 4.320 -0.002 0.000 0.252 49 K C -2.700 173.911 176.600 0.018 0.000 0.931 49 K CA -1.429 54.867 56.287 0.015 0.000 0.794 49 K CB 2.081 34.590 32.500 0.016 0.000 1.181 49 K HN 0.161 nan 8.250 nan 0.000 0.425 50 P HA 0.382 nan 4.420 nan 0.000 0.276 50 P C -0.743 176.571 177.300 0.023 0.000 1.230 50 P CA -0.292 62.819 63.100 0.018 0.000 0.776 50 P CB 1.109 32.816 31.700 0.012 0.000 0.888 51 V N 4.022 123.954 119.914 0.030 0.000 2.531 51 V HA 0.306 4.425 4.120 -0.002 0.000 0.301 51 V C 0.384 176.504 176.094 0.044 0.000 1.034 51 V CA -0.767 61.556 62.300 0.038 0.000 0.865 51 V CB 1.749 33.599 31.823 0.046 0.000 0.995 51 V HN 0.596 nan 8.190 nan 0.000 0.424 52 N N 4.618 123.346 118.700 0.045 0.000 2.419 52 N HA 0.382 5.121 4.740 -0.002 0.000 0.264 52 N C -1.098 174.457 175.510 0.075 0.000 1.031 52 N CA -0.489 52.592 53.050 0.051 0.000 0.951 52 N CB 1.113 39.626 38.487 0.044 0.000 1.101 52 N HN 0.607 nan 8.380 nan 0.000 0.488 53 L N 3.182 124.460 121.223 0.091 0.000 2.257 53 L HA 0.381 4.720 4.340 -0.002 0.000 0.290 53 L C 0.655 177.607 176.870 0.137 0.000 1.044 53 L CA -0.687 54.228 54.840 0.125 0.000 0.810 53 L CB 1.038 43.191 42.059 0.157 0.000 1.193 53 L HN 0.606 nan 8.230 nan 0.000 0.425 54 G N 5.899 114.807 108.800 0.181 0.000 2.327 54 G HA2 0.518 4.477 3.960 -0.002 0.000 0.302 54 G HA3 0.518 4.477 3.960 -0.002 0.000 0.302 54 G C -0.679 174.443 174.900 0.369 0.000 1.113 54 G CA -0.446 44.803 45.100 0.247 0.000 0.921 54 G HN 0.481 nan 8.290 nan 0.000 0.425 55 L N 2.593 123.990 121.223 0.290 0.000 2.294 55 L HA 0.376 4.715 4.340 -0.002 0.000 0.283 55 L C -0.931 176.154 176.870 0.358 0.000 1.015 55 L CA -0.820 54.225 54.840 0.342 0.000 0.831 55 L CB 1.362 43.569 42.059 0.247 0.000 1.217 55 L HN 0.464 nan 8.230 nan 0.000 0.420 56 W N 2.479 123.851 121.300 0.119 0.000 2.308 56 W HA 0.290 4.948 4.660 -0.003 0.000 0.311 56 W C 0.371 176.981 176.519 0.152 0.000 1.088 56 W CA -0.506 56.911 57.345 0.121 0.000 1.309 56 W CB 0.705 30.209 29.460 0.073 0.000 1.229 56 W HN 0.325 nan 8.180 nan 0.000 0.427 57 D N 1.885 122.496 120.400 0.352 0.000 2.304 57 D HA 0.381 5.020 4.640 -0.002 0.000 0.247 57 D C 0.112 176.580 176.300 0.280 0.000 1.089 57 D CA 0.264 54.453 54.000 0.314 0.000 0.910 57 D CB 1.198 42.231 40.800 0.389 0.000 1.199 57 D HN 0.322 nan 8.370 nan 0.000 0.426 58 T N -0.906 113.745 114.554 0.162 0.000 2.901 58 T HA 0.761 5.110 4.350 -0.002 0.000 0.293 58 T C -0.571 173.883 174.700 -0.410 0.000 1.084 58 T CA -1.053 61.002 62.100 -0.076 0.000 1.008 58 T CB 1.365 70.248 68.868 0.024 0.000 1.170 58 T HN 0.367 nan 8.240 nan 0.000 0.509 59 A N 0.348 122.500 122.820 -1.113 0.000 2.320 59 A HA 0.655 4.974 4.320 -0.002 0.000 0.287 59 A C 1.325 178.721 177.584 -0.313 0.000 1.181 59 A CA -0.278 51.024 52.037 -1.224 0.000 0.831 59 A CB -0.028 17.542 19.000 -2.383 0.000 1.102 59 A HN 1.264 nan 8.150 nan 0.000 0.513 60 G N 1.481 110.271 108.800 -0.015 0.000 2.985 60 G HA2 0.232 4.191 3.960 -0.002 0.000 0.209 60 G HA3 0.232 4.191 3.960 -0.002 0.000 0.209 60 G C 0.509 175.643 174.900 0.390 0.000 1.165 60 G CA 0.097 45.376 45.100 0.298 0.000 0.776 60 G HN 0.704 nan 8.290 nan 0.000 0.541 61 Q N 0.177 120.147 119.800 0.283 0.000 2.354 61 Q HA 0.289 4.628 4.340 -0.002 0.000 0.244 61 Q C 1.486 177.640 176.000 0.256 0.000 0.969 61 Q CA 0.042 56.019 55.803 0.290 0.000 0.885 61 Q CB 1.160 30.105 28.738 0.345 0.000 1.241 61 Q HN 0.593 nan 8.270 nan 0.000 0.461 62 E N 0.591 120.876 120.200 0.142 0.000 2.219 62 E HA -0.291 4.057 4.350 -0.002 0.000 0.198 62 E C -0.009 176.612 176.600 0.035 0.000 0.998 62 E CA 1.840 58.277 56.400 0.060 0.000 0.818 62 E CB -0.067 29.643 29.700 0.017 0.000 0.741 62 E HN 0.655 nan 8.360 nan 0.000 0.477 63 D N -0.086 120.327 120.400 0.022 0.000 2.263 63 D HA -0.162 4.477 4.640 -0.002 0.000 0.208 63 D C 0.510 176.623 176.300 -0.312 0.000 0.971 63 D CA 0.997 54.898 54.000 -0.165 0.000 0.867 63 D CB -0.102 40.541 40.800 -0.262 0.000 0.929 63 D HN 0.403 nan 8.370 nan 0.000 0.492 64 Y N 0.272 120.571 120.300 -0.002 0.000 2.607 64 Y HA 0.148 4.695 4.550 -0.005 0.000 0.266 64 Y C 1.073 176.954 175.900 -0.032 0.000 1.178 64 Y CA -0.367 57.715 58.100 -0.030 0.000 1.226 64 Y CB 0.344 38.757 38.460 -0.079 0.000 1.144 64 Y HN -0.162 nan 8.280 nan 0.000 0.528 65 D N 0.422 120.864 120.400 0.069 0.000 2.182 65 D HA -0.130 4.509 4.640 -0.002 0.000 0.201 65 D C 1.862 178.164 176.300 0.002 0.000 0.986 65 D CA 1.275 55.291 54.000 0.027 0.000 0.847 65 D CB 0.109 40.900 40.800 -0.015 0.000 0.942 65 D HN 0.394 nan 8.370 nan 0.000 0.467 66 R N -0.476 120.019 120.500 -0.008 0.000 2.112 66 R HA 0.179 4.518 4.340 -0.002 0.000 0.216 66 R C 2.402 178.684 176.300 -0.030 0.000 1.080 66 R CA 0.184 56.276 56.100 -0.015 0.000 0.996 66 R CB -0.022 30.269 30.300 -0.014 0.000 0.902 66 R HN 0.163 nan 8.270 nan 0.000 0.449 67 L N 0.329 121.552 121.223 0.000 0.000 2.095 67 L HA -0.038 4.301 4.340 -0.002 0.000 0.204 67 L C 2.751 179.606 176.870 -0.025 0.000 1.080 67 L CA 1.075 55.931 54.840 0.026 0.000 0.759 67 L CB -0.353 41.779 42.059 0.122 0.000 0.914 67 L HN 0.109 nan 8.230 nan 0.000 0.439 68 R N 0.872 121.353 120.500 -0.031 0.000 2.080 68 R HA -0.149 4.190 4.340 -0.002 0.000 0.236 68 R C -0.662 175.337 176.300 -0.501 0.000 1.137 68 R CA 1.847 57.860 56.100 -0.145 0.000 0.943 68 R CB -1.317 28.963 30.300 -0.034 0.000 0.846 68 R HN 0.213 nan 8.270 nan 0.000 0.431 69 P HA -0.112 nan 4.420 nan 0.000 0.236 69 P C 0.742 177.621 177.300 -0.702 0.000 1.172 69 P CA 1.065 63.340 63.100 -1.375 0.000 0.759 69 P CB -0.143 30.806 31.700 -1.251 0.000 0.843 70 L N -1.231 119.787 121.223 -0.341 0.000 2.552 70 L HA 0.032 4.370 4.340 -0.002 0.000 0.227 70 L C 1.823 178.655 176.870 -0.063 0.000 1.146 70 L CA 0.722 55.483 54.840 -0.132 0.000 0.858 70 L CB -0.638 41.395 42.059 -0.042 0.000 0.969 70 L HN -0.054 nan 8.230 nan 0.000 0.451 71 S N -1.601 114.041 115.700 -0.097 0.000 2.556 71 S HA 0.067 4.536 4.470 -0.002 0.000 0.216 71 S C 1.397 175.992 174.600 -0.008 0.000 0.970 71 S CA -0.183 58.031 58.200 0.023 0.000 0.912 71 S CB 0.020 63.354 63.200 0.223 0.000 0.790 71 S HN 0.322 nan 8.310 nan 0.000 0.504 72 Y N 1.429 121.683 120.300 -0.076 0.000 2.457 72 Y HA 0.204 4.751 4.550 -0.005 0.000 0.292 72 Y C -1.869 173.988 175.900 -0.072 0.000 1.125 72 Y CA -1.935 56.155 58.100 -0.016 0.000 1.254 72 Y CB -2.256 36.285 38.460 0.135 0.000 1.012 72 Y HN 0.126 nan 8.280 nan 0.000 0.555 73 P HA 0.079 nan 4.420 nan 0.000 0.260 73 P C 0.632 177.875 177.300 -0.095 0.000 1.172 73 P CA 2.484 65.585 63.100 0.002 0.000 0.760 73 P CB -0.004 31.691 31.700 -0.008 0.000 0.773 74 Q N 0.441 120.209 119.800 -0.054 0.000 2.489 74 Q HA -0.217 4.121 4.340 -0.002 0.000 0.259 74 Q C 0.424 176.327 176.000 -0.162 0.000 0.934 74 Q CA 1.757 57.511 55.803 -0.081 0.000 1.131 74 Q CB -3.120 25.575 28.738 -0.073 0.000 1.472 74 Q HN 0.521 nan 8.270 nan 0.000 0.560 75 T N 1.146 115.575 114.554 -0.209 0.000 2.870 75 T HA 0.301 4.650 4.350 -0.002 0.000 0.300 75 T C 0.717 175.282 174.700 -0.225 0.000 0.989 75 T CA 0.013 61.894 62.100 -0.366 0.000 1.139 75 T CB 0.707 69.157 68.868 -0.696 0.000 0.920 75 T HN 0.496 nan 8.240 nan 0.000 0.537 76 D N 1.412 121.687 120.400 -0.208 0.000 2.240 76 D HA 0.125 4.764 4.640 -0.002 0.000 0.206 76 D C 0.510 176.754 176.300 -0.092 0.000 0.963 76 D CA 0.615 54.554 54.000 -0.102 0.000 0.863 76 D CB 0.540 41.303 40.800 -0.061 0.000 0.973 76 D HN 0.308 nan 8.370 nan 0.000 0.501 77 V N 0.297 120.100 119.914 -0.186 0.000 2.891 77 V HA 0.352 4.471 4.120 -0.002 0.000 0.304 77 V C -1.847 174.092 176.094 -0.258 0.000 1.171 77 V CA -0.805 61.428 62.300 -0.111 0.000 0.943 77 V CB 1.920 33.718 31.823 -0.041 0.000 1.037 77 V HN -0.196 nan 8.190 nan 0.000 0.427 78 F N 5.745 125.662 119.950 -0.056 0.000 2.422 78 F HA 0.661 5.189 4.527 0.000 0.000 0.333 78 F C 0.139 175.903 175.800 -0.060 0.000 1.095 78 F CA -0.642 57.314 58.000 -0.073 0.000 1.038 78 F CB 1.767 40.706 39.000 -0.101 0.000 1.156 78 F HN 0.249 nan 8.300 nan 0.000 0.483 79 L N 5.121 126.403 121.223 0.099 0.000 2.280 79 L HA 0.487 4.826 4.340 -0.002 0.000 0.287 79 L C -0.550 176.342 176.870 0.038 0.000 1.023 79 L CA -0.481 54.372 54.840 0.021 0.000 0.819 79 L CB 1.147 43.159 42.059 -0.078 0.000 1.212 79 L HN 0.509 nan 8.230 nan 0.000 0.420 80 I N 2.620 123.221 120.570 0.051 0.000 2.325 80 I HA 0.227 4.396 4.170 -0.002 0.000 0.291 80 I C -0.199 175.947 176.117 0.048 0.000 1.019 80 I CA -0.170 61.145 61.300 0.026 0.000 1.302 80 I CB 1.220 39.285 38.000 0.108 0.000 1.401 80 I HN 0.608 nan 8.210 nan 0.000 0.485 81 C N 6.959 126.238 119.300 -0.035 0.000 2.376 81 C HA 0.719 5.178 4.460 -0.002 0.000 0.335 81 C C -0.173 174.893 174.990 0.128 0.000 1.229 81 C CA -0.586 58.426 59.018 -0.010 0.000 1.867 81 C CB 0.414 28.102 27.740 -0.087 0.000 2.319 81 C HN 0.669 nan 8.230 nan 0.000 0.515 82 F N 0.446 120.433 119.950 0.062 0.000 2.626 82 F HA 0.722 5.250 4.527 0.002 0.000 0.311 82 F C -0.330 175.529 175.800 0.098 0.000 1.088 82 F CA -0.842 57.231 58.000 0.122 0.000 0.949 82 F CB 0.999 40.150 39.000 0.251 0.000 1.322 82 F HN 0.409 nan 8.300 nan 0.000 0.461 83 S N 2.483 118.259 115.700 0.127 0.000 2.489 83 S HA 0.357 4.825 4.470 -0.002 0.000 0.277 83 S C 0.821 175.468 174.600 0.079 0.000 1.230 83 S CA -0.687 57.514 58.200 0.003 0.000 1.053 83 S CB 0.452 63.697 63.200 0.075 0.000 0.955 83 S HN 0.822 nan 8.310 nan 0.000 0.488 84 L N 4.497 125.668 121.223 -0.088 0.000 2.353 84 L HA -0.041 4.298 4.340 -0.002 0.000 0.220 84 L C 1.631 178.539 176.870 0.063 0.000 1.133 84 L CA 0.802 55.653 54.840 0.018 0.000 0.798 84 L CB -0.338 41.691 42.059 -0.050 0.000 0.922 84 L HN 0.786 nan 8.230 nan 0.000 0.445 85 V N -5.820 114.129 119.914 0.058 0.000 3.214 85 V HA 0.238 4.357 4.120 -0.002 0.000 0.330 85 V C 0.533 176.678 176.094 0.085 0.000 1.403 85 V CA -0.271 62.064 62.300 0.058 0.000 1.143 85 V CB 0.479 32.323 31.823 0.036 0.000 1.098 85 V HN 0.168 nan 8.190 nan 0.000 0.463 86 S N 1.333 117.113 115.700 0.134 0.000 2.542 86 S HA 0.556 5.025 4.470 -0.002 0.000 0.245 86 S C -1.663 173.060 174.600 0.205 0.000 1.325 86 S CA -0.962 57.331 58.200 0.154 0.000 1.176 86 S CB 1.601 64.899 63.200 0.163 0.000 1.045 86 S HN 0.259 nan 8.310 nan 0.000 0.481 87 P HA -0.106 nan 4.420 nan 0.000 0.217 87 P C 1.404 178.830 177.300 0.211 0.000 1.148 87 P CA 1.315 64.529 63.100 0.190 0.000 0.828 87 P CB 0.158 31.934 31.700 0.126 0.000 0.783 88 A N 0.032 122.950 122.820 0.162 0.000 1.933 88 A HA -0.189 4.129 4.320 -0.002 0.000 0.218 88 A C 2.400 180.089 177.584 0.176 0.000 1.175 88 A CA 2.235 54.355 52.037 0.138 0.000 0.628 88 A CB -1.590 17.478 19.000 0.113 0.000 0.814 88 A HN 0.351 nan 8.150 nan 0.000 0.444 89 S N -1.388 114.456 115.700 0.239 0.000 2.402 89 S HA -0.133 4.336 4.470 -0.002 0.000 0.229 89 S C 1.788 176.598 174.600 0.349 0.000 1.021 89 S CA 1.324 59.711 58.200 0.310 0.000 0.974 89 S CB -0.599 62.796 63.200 0.326 0.000 0.800 89 S HN 0.496 nan 8.310 nan 0.000 0.484 90 F N 3.026 123.033 119.950 0.096 0.000 2.163 90 F HA 0.121 4.646 4.527 -0.004 0.000 0.297 90 F C 2.371 178.081 175.800 -0.149 0.000 1.094 90 F CA 1.577 59.444 58.000 -0.221 0.000 1.290 90 F CB -0.726 38.086 39.000 -0.312 0.000 1.017 90 F HN 0.288 nan 8.300 nan 0.000 0.483 91 E N 0.536 120.679 120.200 -0.096 0.000 2.153 91 E HA -0.203 4.146 4.350 -0.002 0.000 0.194 91 E C 1.751 178.278 176.600 -0.121 0.000 0.988 91 E CA 1.532 57.822 56.400 -0.183 0.000 0.811 91 E CB -0.625 29.044 29.700 -0.052 0.000 0.746 91 E HN 0.290 nan 8.360 nan 0.000 0.466 92 N N -0.202 118.500 118.700 0.004 0.000 2.520 92 N HA -0.080 4.659 4.740 -0.002 0.000 0.185 92 N C 1.517 177.101 175.510 0.123 0.000 1.068 92 N CA 0.752 53.824 53.050 0.036 0.000 0.911 92 N CB 0.085 38.655 38.487 0.138 0.000 0.961 92 N HN 0.101 nan 8.380 nan 0.000 0.446 93 V N 1.932 121.924 119.914 0.130 0.000 2.287 93 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 93 V C 2.477 178.604 176.094 0.054 0.000 1.053 93 V CA 2.133 64.526 62.300 0.155 0.000 1.027 93 V CB -0.350 31.438 31.823 -0.059 0.000 0.646 93 V HN 0.449 nan 8.190 nan 0.000 0.447 94 R N 1.166 121.607 120.500 -0.099 0.000 2.100 94 R HA 0.145 4.484 4.340 -0.002 0.000 0.220 94 R C 2.147 178.428 176.300 -0.031 0.000 1.091 94 R CA 1.392 57.460 56.100 -0.053 0.000 0.986 94 R CB -0.727 29.481 30.300 -0.153 0.000 0.888 94 R HN 0.322 nan 8.270 nan 0.000 0.444 95 A N 0.583 123.351 122.820 -0.087 0.000 1.968 95 A HA -0.031 4.288 4.320 -0.002 0.000 0.217 95 A C 2.002 179.486 177.584 -0.166 0.000 1.169 95 A CA 1.454 53.425 52.037 -0.110 0.000 0.638 95 A CB -0.152 18.782 19.000 -0.110 0.000 0.812 95 A HN 0.426 nan 8.150 nan 0.000 0.446 96 K N -2.776 117.480 120.400 -0.241 0.000 2.494 96 K HA 0.079 4.397 4.320 -0.002 0.000 0.201 96 K C 1.645 178.009 176.600 -0.394 0.000 1.338 96 K CA 0.076 56.092 56.287 -0.453 0.000 0.935 96 K CB -0.148 31.851 32.500 -0.834 0.000 1.514 96 K HN 0.435 nan 8.250 nan 0.000 0.490 97 W N 0.344 121.662 121.300 0.031 0.000 2.407 97 W HA -0.102 4.560 4.660 0.004 0.000 0.305 97 W C 2.140 178.674 176.519 0.024 0.000 1.196 97 W CA 0.720 58.089 57.345 0.040 0.000 1.311 97 W CB -0.416 29.082 29.460 0.064 0.000 1.135 97 W HN 0.211 nan 8.180 nan 0.000 0.514 98 Y N 1.974 122.344 120.300 0.117 0.000 2.114 98 Y HA -0.132 4.414 4.550 -0.007 0.000 0.284 98 Y C -0.785 175.096 175.900 -0.031 0.000 1.143 98 Y CA 1.198 59.304 58.100 0.009 0.000 1.135 98 Y CB -1.985 36.463 38.460 -0.018 0.000 0.980 98 Y HN -0.207 nan 8.280 nan 0.000 0.499 99 P HA -0.190 nan 4.420 nan 0.000 0.215 99 P C 1.402 178.588 177.300 -0.190 0.000 1.153 99 P CA 2.391 65.280 63.100 -0.351 0.000 0.853 99 P CB -0.129 31.437 31.700 -0.223 0.000 0.788 100 E N -0.267 119.884 120.200 -0.080 0.000 2.028 100 E HA -0.136 4.213 4.350 -0.002 0.000 0.191 100 E C 1.871 178.573 176.600 0.170 0.000 0.988 100 E CA 1.186 57.636 56.400 0.083 0.000 0.799 100 E CB -0.472 29.308 29.700 0.133 0.000 0.755 100 E HN -0.110 nan 8.360 nan 0.000 0.447 101 V N 1.519 121.418 119.914 -0.025 0.000 2.287 101 V HA -0.263 3.856 4.120 -0.002 0.000 0.248 101 V C 2.603 178.533 176.094 -0.274 0.000 1.053 101 V CA 1.909 63.987 62.300 -0.370 0.000 1.027 101 V CB -0.564 30.868 31.823 -0.653 0.000 0.646 101 V HN 0.272 nan 8.190 nan 0.000 0.447 102 R N -0.969 119.384 120.500 -0.245 0.000 2.115 102 R HA -0.105 4.234 4.340 -0.002 0.000 0.230 102 R C 2.230 178.425 176.300 -0.175 0.000 1.111 102 R CA 1.157 57.111 56.100 -0.243 0.000 0.976 102 R CB -0.964 29.100 30.300 -0.392 0.000 0.870 102 R HN 0.695 nan 8.270 nan 0.000 0.445 103 H N -0.171 118.767 119.070 -0.221 0.000 2.387 103 H HA -0.112 4.444 4.556 0.001 0.000 0.299 103 H C 1.293 176.455 175.328 -0.276 0.000 1.090 103 H CA 1.455 57.350 56.048 -0.255 0.000 1.332 103 H CB 0.334 29.916 29.762 -0.299 0.000 1.386 103 H HN 0.313 nan 8.280 nan 0.000 0.516 104 H N -1.326 117.742 119.070 -0.003 0.000 2.451 104 H HA 0.112 4.666 4.556 -0.004 0.000 0.294 104 H C 0.537 175.864 175.328 -0.003 0.000 1.028 104 H CA 0.626 56.696 56.048 0.037 0.000 1.349 104 H CB 0.358 30.299 29.762 0.298 0.000 1.444 104 H HN 0.201 nan 8.280 nan 0.000 0.538 105 C N 2.777 122.108 119.300 0.051 0.000 2.816 105 C HA 0.224 4.682 4.460 -0.002 0.000 0.255 105 C C -1.345 173.601 174.990 -0.072 0.000 1.141 105 C CA -1.192 57.848 59.018 0.036 0.000 1.554 105 C CB 1.095 28.914 27.740 0.132 0.000 1.778 105 C HN 0.258 nan 8.230 nan 0.000 0.429 106 P HA -0.128 nan 4.420 nan 0.000 0.218 106 P C 0.574 177.601 177.300 -0.454 0.000 1.148 106 P CA 1.695 64.574 63.100 -0.369 0.000 0.822 106 P CB 0.082 31.458 31.700 -0.540 0.000 0.784 107 H N -3.926 115.159 119.070 0.025 0.000 2.893 107 H HA 0.215 4.770 4.556 -0.000 0.000 0.270 107 H C 0.052 175.416 175.328 0.061 0.000 1.095 107 H CA -0.090 55.980 56.048 0.038 0.000 1.186 107 H CB -0.064 29.714 29.762 0.027 0.000 1.562 107 H HN -0.079 nan 8.280 nan 0.000 0.536 108 T N 3.445 118.100 114.554 0.169 0.000 2.901 108 T HA 0.120 4.469 4.350 -0.002 0.000 0.301 108 T C -2.316 172.493 174.700 0.181 0.000 1.012 108 T CA -1.333 60.883 62.100 0.194 0.000 1.135 108 T CB 1.017 70.077 68.868 0.319 0.000 0.936 108 T HN 0.051 nan 8.240 nan 0.000 0.539 109 P HA 0.212 nan 4.420 nan 0.000 0.265 109 P C -0.605 176.788 177.300 0.155 0.000 1.193 109 P CA 0.037 63.207 63.100 0.118 0.000 0.765 109 P CB 0.300 32.045 31.700 0.076 0.000 0.823 110 I N 3.503 124.146 120.570 0.121 0.000 2.406 110 I HA 0.257 4.426 4.170 -0.002 0.000 0.290 110 I C -0.327 175.833 176.117 0.073 0.000 0.999 110 I CA -0.889 60.484 61.300 0.121 0.000 1.124 110 I CB 1.333 39.393 38.000 0.099 0.000 1.289 110 I HN 0.059 nan 8.210 nan 0.000 0.441 111 L N 6.776 128.033 121.223 0.058 0.000 2.295 111 L HA 0.423 4.762 4.340 -0.002 0.000 0.285 111 L C -0.520 176.379 176.870 0.049 0.000 1.035 111 L CA -0.407 54.446 54.840 0.023 0.000 0.806 111 L CB 1.474 43.505 42.059 -0.047 0.000 1.214 111 L HN 0.389 nan 8.230 nan 0.000 0.426 112 L N 4.803 126.087 121.223 0.101 0.000 2.275 112 L HA 0.622 4.961 4.340 -0.002 0.000 0.288 112 L C -0.774 176.190 176.870 0.157 0.000 1.046 112 L CA -0.042 54.922 54.840 0.206 0.000 0.805 112 L CB 1.341 43.594 42.059 0.323 0.000 1.193 112 L HN 0.316 nan 8.230 nan 0.000 0.426 113 V N 5.000 124.966 119.914 0.087 0.000 2.407 113 V HA 0.610 4.729 4.120 -0.002 0.000 0.291 113 V C 0.551 176.467 176.094 -0.297 0.000 1.018 113 V CA -0.527 61.690 62.300 -0.139 0.000 0.842 113 V CB 1.331 33.040 31.823 -0.190 0.000 0.996 113 V HN 0.901 nan 8.190 nan 0.000 0.426 114 G N 2.944 111.455 108.800 -0.481 0.000 2.325 114 G HA2 0.569 4.528 3.960 -0.002 0.000 0.298 114 G HA3 0.569 4.528 3.960 -0.002 0.000 0.298 114 G C 0.136 174.735 174.900 -0.502 0.000 1.134 114 G CA -0.001 44.567 45.100 -0.886 0.000 0.876 114 G HN 0.760 nan 8.290 nan 0.000 0.452 115 T N -0.760 113.518 114.554 -0.461 0.000 2.948 115 T HA 0.533 4.882 4.350 -0.002 0.000 0.285 115 T C 0.339 174.948 174.700 -0.152 0.000 1.019 115 T CA -0.772 61.191 62.100 -0.228 0.000 1.013 115 T CB 1.390 70.165 68.868 -0.154 0.000 1.117 115 T HN 0.651 nan 8.240 nan 0.000 0.533 116 K N -0.052 120.302 120.400 -0.076 0.000 3.117 116 K HA -0.149 4.170 4.320 -0.002 0.000 0.269 116 K C 0.717 177.286 176.600 -0.051 0.000 1.098 116 K CA 0.463 56.724 56.287 -0.043 0.000 0.785 116 K CB -1.690 30.798 32.500 -0.019 0.000 1.242 116 K HN 0.537 nan 8.250 nan 0.000 0.491 117 L N 1.980 123.166 121.223 -0.063 0.000 2.127 117 L HA -0.199 4.140 4.340 -0.002 0.000 0.211 117 L C 2.167 179.016 176.870 -0.034 0.000 1.089 117 L CA 2.544 57.355 54.840 -0.047 0.000 0.757 117 L CB -0.298 41.732 42.059 -0.049 0.000 0.899 117 L HN 0.420 nan 8.230 nan 0.000 0.434 118 D N -1.238 119.136 120.400 -0.043 0.000 2.309 118 D HA -0.215 4.424 4.640 -0.002 0.000 0.212 118 D C 1.736 178.015 176.300 -0.035 0.000 0.968 118 D CA 0.782 54.755 54.000 -0.045 0.000 0.882 118 D CB -0.104 40.654 40.800 -0.069 0.000 0.918 118 D HN 0.340 nan 8.370 nan 0.000 0.503 119 L N 0.363 121.569 121.223 -0.028 0.000 2.529 119 L HA 0.182 4.521 4.340 -0.002 0.000 0.223 119 L C 2.428 179.294 176.870 -0.007 0.000 1.113 119 L CA 0.258 55.089 54.840 -0.016 0.000 0.861 119 L CB -0.813 41.240 42.059 -0.009 0.000 1.012 119 L HN -0.050 nan 8.230 nan 0.000 0.461 120 R N 0.634 121.131 120.500 -0.006 0.000 2.120 120 R HA -0.137 4.202 4.340 -0.002 0.000 0.234 120 R C 1.092 177.395 176.300 0.005 0.000 1.123 120 R CA 1.750 57.852 56.100 0.003 0.000 0.975 120 R CB 0.066 30.372 30.300 0.010 0.000 0.866 120 R HN 0.427 nan 8.270 nan 0.000 0.446 121 D N -0.962 119.438 120.400 0.000 0.000 2.363 121 D HA -0.045 4.593 4.640 -0.002 0.000 0.214 121 D C -0.500 175.798 176.300 -0.002 0.000 1.093 121 D CA -0.308 53.692 54.000 -0.000 0.000 0.837 121 D CB -0.282 40.516 40.800 -0.002 0.000 0.948 121 D HN 0.113 nan 8.370 nan 0.000 0.507 122 D N 1.298 121.696 120.400 -0.003 0.000 2.401 122 D HA -0.004 4.635 4.640 -0.002 0.000 0.254 122 D C 1.361 177.661 176.300 0.001 0.000 1.192 122 D CA -0.079 53.919 54.000 -0.004 0.000 0.885 122 D CB 1.209 42.006 40.800 -0.006 0.000 1.147 122 D HN -0.058 nan 8.370 nan 0.000 0.478 123 K N 2.908 123.308 120.400 0.000 0.000 2.032 123 K HA -0.211 4.108 4.320 -0.002 0.000 0.209 123 K C 0.839 177.442 176.600 0.005 0.000 1.048 123 K CA 1.606 57.895 56.287 0.002 0.000 0.927 123 K CB 0.112 32.612 32.500 0.001 0.000 0.712 123 K HN 0.482 nan 8.250 nan 0.000 0.441 124 D N -0.267 120.135 120.400 0.005 0.000 2.178 124 D HA -0.102 4.537 4.640 -0.002 0.000 0.201 124 D C 1.753 178.059 176.300 0.010 0.000 0.980 124 D CA 1.256 55.261 54.000 0.007 0.000 0.842 124 D CB -0.277 40.526 40.800 0.006 0.000 0.948 124 D HN 0.286 nan 8.370 nan 0.000 0.472 125 T N 0.727 115.287 114.554 0.010 0.000 2.777 125 T HA -0.033 4.315 4.350 -0.002 0.000 0.266 125 T C 2.211 176.920 174.700 0.016 0.000 1.040 125 T CA 0.457 62.566 62.100 0.014 0.000 1.141 125 T CB -0.110 68.766 68.868 0.013 0.000 0.868 125 T HN 0.144 nan 8.240 nan 0.000 0.444 126 I N 0.972 121.549 120.570 0.013 0.000 2.226 126 I HA -0.178 3.991 4.170 -0.002 0.000 0.245 126 I C 2.623 178.748 176.117 0.014 0.000 1.100 126 I CA 1.420 62.728 61.300 0.013 0.000 1.374 126 I CB -0.359 37.647 38.000 0.010 0.000 1.057 126 I HN 0.322 nan 8.210 nan 0.000 0.413 127 E N 0.407 120.614 120.200 0.012 0.000 2.051 127 E HA -0.271 4.078 4.350 -0.002 0.000 0.192 127 E C 2.283 178.892 176.600 0.015 0.000 0.991 127 E CA 1.089 57.496 56.400 0.012 0.000 0.799 127 E CB -0.186 29.520 29.700 0.011 0.000 0.748 127 E HN 0.354 nan 8.360 nan 0.000 0.449 128 R N 1.020 121.530 120.500 0.017 0.000 2.083 128 R HA -0.169 4.170 4.340 -0.002 0.000 0.237 128 R C 2.316 178.630 176.300 0.024 0.000 1.137 128 R CA 1.274 57.386 56.100 0.020 0.000 0.951 128 R CB -0.277 30.037 30.300 0.023 0.000 0.851 128 R HN 0.151 nan 8.270 nan 0.000 0.434 129 L N 0.238 121.475 121.223 0.025 0.000 2.141 129 L HA -0.109 4.230 4.340 -0.002 0.000 0.209 129 L C 2.932 179.817 176.870 0.024 0.000 1.094 129 L CA 1.247 56.103 54.840 0.028 0.000 0.763 129 L CB -0.429 41.648 42.059 0.029 0.000 0.908 129 L HN 0.269 nan 8.230 nan 0.000 0.437 130 R N 0.256 120.767 120.500 0.020 0.000 2.092 130 R HA -0.172 4.167 4.340 -0.002 0.000 0.231 130 R C 1.678 177.988 176.300 0.017 0.000 1.119 130 R CA 1.599 57.709 56.100 0.017 0.000 0.970 130 R CB -0.143 30.165 30.300 0.014 0.000 0.864 130 R HN 0.322 nan 8.270 nan 0.000 0.440 131 D N 0.103 120.513 120.400 0.017 0.000 2.228 131 D HA -0.117 4.521 4.640 -0.002 0.000 0.203 131 D C 1.154 177.466 176.300 0.019 0.000 0.988 131 D CA 1.105 55.116 54.000 0.017 0.000 0.864 131 D CB 0.061 40.871 40.800 0.017 0.000 0.928 131 D HN 0.017 nan 8.370 nan 0.000 0.469 132 K N 0.005 120.418 120.400 0.022 0.000 2.437 132 K HA 0.139 4.458 4.320 -0.002 0.000 0.205 132 K C 0.328 176.942 176.600 0.023 0.000 1.026 132 K CA -0.287 56.014 56.287 0.024 0.000 1.153 132 K CB -0.099 32.418 32.500 0.029 0.000 0.863 132 K HN 0.263 nan 8.250 nan 0.000 0.502 133 K N 0.147 120.559 120.400 0.021 0.000 3.129 133 K HA -0.198 4.121 4.320 -0.002 0.000 0.273 133 K C -0.145 176.469 176.600 0.023 0.000 1.123 133 K CA 0.598 56.896 56.287 0.019 0.000 0.800 133 K CB -1.856 30.654 32.500 0.017 0.000 1.238 133 K HN 0.286 nan 8.250 nan 0.000 0.492 134 L N -1.035 120.203 121.223 0.025 0.000 2.230 134 L HA 0.892 5.231 4.340 -0.002 0.000 0.255 134 L C -0.174 176.711 176.870 0.025 0.000 1.039 134 L CA -1.023 53.834 54.840 0.029 0.000 0.846 134 L CB 2.053 44.135 42.059 0.039 0.000 1.419 134 L HN 0.115 nan 8.230 nan 0.000 0.435 135 A N -0.191 122.644 122.820 0.024 0.000 2.609 135 A HA 0.813 5.132 4.320 -0.002 0.000 0.291 135 A C -2.867 174.724 177.584 0.012 0.000 1.096 135 A CA -1.254 50.793 52.037 0.017 0.000 0.684 135 A CB 1.319 20.326 19.000 0.012 0.000 1.282 135 A HN 0.362 nan 8.150 nan 0.000 0.412 136 P HA 0.204 nan 4.420 nan 0.000 0.268 136 P C -0.371 176.915 177.300 -0.023 0.000 1.208 136 P CA -0.098 63.007 63.100 0.007 0.000 0.777 136 P CB 0.204 31.911 31.700 0.012 0.000 0.875 137 I N 1.781 122.319 120.570 -0.053 0.000 2.533 137 I HA 0.042 4.211 4.170 -0.002 0.000 0.284 137 I C 1.330 177.402 176.117 -0.075 0.000 1.109 137 I CA 0.327 61.523 61.300 -0.173 0.000 1.412 137 I CB -0.346 37.434 38.000 -0.367 0.000 1.396 137 I HN 0.403 nan 8.210 nan 0.000 0.543 138 T N 3.184 117.693 114.554 -0.076 0.000 2.899 138 T HA 0.159 4.508 4.350 -0.002 0.000 0.284 138 T C 1.123 175.861 174.700 0.062 0.000 1.004 138 T CA -0.311 61.801 62.100 0.020 0.000 1.043 138 T CB 1.081 69.964 68.868 0.025 0.000 1.013 138 T HN 0.517 nan 8.240 nan 0.000 0.518 139 Y N 2.937 123.269 120.300 0.053 0.000 2.081 139 Y HA 0.012 4.563 4.550 0.000 0.000 0.280 139 Y C -0.924 174.990 175.900 0.024 0.000 1.163 139 Y CA 1.693 59.872 58.100 0.133 0.000 1.135 139 Y CB -1.555 36.989 38.460 0.140 0.000 0.970 139 Y HN 0.533 nan 8.280 nan 0.000 0.498 140 P HA -0.201 nan 4.420 nan 0.000 0.216 140 P C 1.193 178.447 177.300 -0.077 0.000 1.150 140 P CA 2.312 65.456 63.100 0.074 0.000 0.837 140 P CB -0.131 31.620 31.700 0.084 0.000 0.786 141 Q N -0.981 118.765 119.800 -0.089 0.000 2.084 141 Q HA -0.083 4.256 4.340 -0.002 0.000 0.202 141 Q C 2.429 178.327 176.000 -0.168 0.000 0.978 141 Q CA 1.654 57.398 55.803 -0.099 0.000 0.844 141 Q CB -1.023 27.635 28.738 -0.133 0.000 0.898 141 Q HN 0.278 nan 8.270 nan 0.000 0.426 142 G N 0.964 109.514 108.800 -0.416 0.000 2.402 142 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.216 142 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.216 142 G C 1.367 175.552 174.900 -1.191 0.000 1.162 142 G CA 0.264 44.906 45.100 -0.763 0.000 0.777 142 G HN 0.226 nan 8.290 nan 0.000 0.539 143 L N 0.521 121.084 121.223 -1.101 0.000 2.046 143 L HA -0.082 4.257 4.340 -0.002 0.000 0.208 143 L C 3.283 179.975 176.870 -0.295 0.000 1.077 143 L CA 1.533 56.004 54.840 -0.617 0.000 0.747 143 L CB -0.360 41.531 42.059 -0.280 0.000 0.896 143 L HN 0.334 nan 8.230 nan 0.000 0.432 144 A N -0.562 122.132 122.820 -0.210 0.000 1.877 144 A HA -0.312 4.007 4.320 -0.002 0.000 0.216 144 A C 2.172 179.670 177.584 -0.142 0.000 1.186 144 A CA 2.084 54.048 52.037 -0.123 0.000 0.620 144 A CB -0.573 18.384 19.000 -0.071 0.000 0.822 144 A HN 0.480 nan 8.150 nan 0.000 0.443 145 M N 0.396 119.907 119.600 -0.149 0.000 2.080 145 M HA -0.079 4.400 4.480 -0.002 0.000 0.260 145 M C 2.161 178.339 176.300 -0.203 0.000 1.068 145 M CA 1.770 56.946 55.300 -0.207 0.000 1.109 145 M CB -0.785 31.675 32.600 -0.234 0.000 1.342 145 M HN 0.395 nan 8.290 nan 0.000 0.405 146 A N -0.013 122.700 122.820 -0.179 0.000 1.892 146 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 146 A C 2.284 179.795 177.584 -0.121 0.000 1.188 146 A CA 2.330 54.306 52.037 -0.102 0.000 0.631 146 A CB -0.735 18.246 19.000 -0.031 0.000 0.822 146 A HN 0.611 nan 8.150 nan 0.000 0.447 147 R N -0.880 119.549 120.500 -0.119 0.000 2.092 147 R HA -0.103 4.236 4.340 -0.002 0.000 0.231 147 R C 2.309 178.525 176.300 -0.140 0.000 1.119 147 R CA 1.344 57.383 56.100 -0.102 0.000 0.970 147 R CB -0.268 29.988 30.300 -0.074 0.000 0.864 147 R HN 0.792 nan 8.270 nan 0.000 0.440 148 E N 1.183 121.279 120.200 -0.173 0.000 2.110 148 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 148 E C 1.563 177.965 176.600 -0.329 0.000 0.988 148 E CA 1.311 57.590 56.400 -0.201 0.000 0.804 148 E CB 0.042 29.621 29.700 -0.201 0.000 0.745 148 E HN 0.506 nan 8.360 nan 0.000 0.458 149 I N -3.676 116.614 120.570 -0.467 0.000 3.875 149 I HA 0.387 4.556 4.170 -0.002 0.000 0.329 149 I C 1.001 176.755 176.117 -0.605 0.000 1.295 149 I CA 0.400 61.124 61.300 -0.961 0.000 1.129 149 I CB 0.341 37.748 38.000 -0.988 0.000 1.008 149 I HN 0.109 nan 8.210 nan 0.000 0.413 150 G N 2.158 110.789 108.800 -0.282 0.000 2.273 150 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.280 150 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.280 150 G C 0.224 175.083 174.900 -0.068 0.000 1.047 150 G CA 0.596 45.623 45.100 -0.122 0.000 0.869 150 G HN 0.641 nan 8.290 nan 0.000 0.502 151 S N -1.390 114.265 115.700 -0.074 0.000 2.585 151 S HA 0.402 4.871 4.470 -0.002 0.000 0.273 151 S C 1.899 176.508 174.600 0.015 0.000 1.339 151 S CA 0.267 58.461 58.200 -0.010 0.000 1.028 151 S CB 1.313 64.520 63.200 0.012 0.000 0.906 151 S HN 1.580 nan 8.310 nan 0.000 0.528 152 V N 0.808 120.740 119.914 0.030 0.000 3.306 152 V HA 0.474 4.593 4.120 -0.002 0.000 0.264 152 V C 0.357 176.472 176.094 0.035 0.000 1.149 152 V CA 0.780 63.099 62.300 0.031 0.000 1.143 152 V CB -1.008 30.834 31.823 0.032 0.000 0.767 152 V HN 0.700 nan 8.190 nan 0.000 0.476 153 K N -0.390 120.036 120.400 0.044 0.000 2.569 153 K HA 0.417 4.736 4.320 -0.002 0.000 0.259 153 K C -1.890 174.768 176.600 0.096 0.000 0.932 153 K CA -0.536 55.783 56.287 0.053 0.000 0.833 153 K CB 1.692 34.198 32.500 0.010 0.000 1.340 153 K HN 0.163 nan 8.250 nan 0.000 0.429 154 Y N 4.997 125.284 120.300 -0.021 0.000 2.328 154 Y HA 0.672 5.221 4.550 -0.002 0.000 0.337 154 Y C -1.435 174.441 175.900 -0.039 0.000 1.008 154 Y CA -0.718 57.354 58.100 -0.047 0.000 1.129 154 Y CB 0.702 39.094 38.460 -0.115 0.000 1.185 154 Y HN 0.494 nan 8.280 nan 0.000 0.476 155 L N 5.707 126.496 121.223 -0.723 0.000 2.388 155 L HA 0.553 4.892 4.340 -0.002 0.000 0.264 155 L C -0.966 175.457 176.870 -0.744 0.000 0.998 155 L CA -0.937 53.550 54.840 -0.589 0.000 0.817 155 L CB 2.680 44.553 42.059 -0.310 0.000 1.338 155 L HN 0.562 nan 8.230 nan 0.000 0.414 156 E N 1.245 121.166 120.200 -0.464 0.000 2.227 156 E HA 0.651 5.000 4.350 -0.002 0.000 0.268 156 E C -1.237 175.253 176.600 -0.184 0.000 0.907 156 E CA -0.677 55.534 56.400 -0.315 0.000 0.786 156 E CB 2.664 32.267 29.700 -0.161 0.000 1.191 156 E HN 0.684 nan 8.360 nan 0.000 0.411 157 C N -0.369 118.834 119.300 -0.162 0.000 3.318 157 C HA 0.806 5.265 4.460 -0.002 0.000 0.322 157 C C -0.720 174.227 174.990 -0.072 0.000 1.398 157 C CA -0.881 58.077 59.018 -0.100 0.000 1.339 157 C CB 1.362 29.044 27.740 -0.097 0.000 1.668 157 C HN 0.615 nan 8.230 nan 0.000 0.462 158 S N 0.051 115.730 115.700 -0.035 0.000 2.605 158 S HA 0.658 5.127 4.470 -0.002 0.000 0.308 158 S C 0.695 175.310 174.600 0.025 0.000 1.113 158 S CA 0.283 58.470 58.200 -0.022 0.000 1.049 158 S CB 1.425 64.598 63.200 -0.044 0.000 1.001 158 S HN 1.919 nan 8.310 nan 0.000 0.480 159 A N 4.566 127.435 122.820 0.083 0.000 2.014 159 A HA 0.071 4.390 4.320 -0.002 0.000 0.218 159 A C 1.795 179.495 177.584 0.193 0.000 1.163 159 A CA 0.996 53.153 52.037 0.199 0.000 0.652 159 A CB -0.527 18.654 19.000 0.302 0.000 0.808 159 A HN 0.789 nan 8.150 nan 0.000 0.449 160 L N 0.276 121.433 121.223 -0.110 0.000 2.044 160 L HA -0.070 4.269 4.340 -0.002 0.000 0.205 160 L C 2.592 179.321 176.870 -0.235 0.000 1.075 160 L CA 2.828 57.343 54.840 -0.541 0.000 0.747 160 L CB -0.726 40.917 42.059 -0.693 0.000 0.903 160 L HN 0.501 nan 8.230 nan 0.000 0.435 161 T N -4.637 109.838 114.554 -0.131 0.000 3.065 161 T HA 0.042 4.390 4.350 -0.002 0.000 0.252 161 T C 1.072 175.758 174.700 -0.023 0.000 1.099 161 T CA 0.526 62.582 62.100 -0.075 0.000 1.063 161 T CB -0.024 68.806 68.868 -0.064 0.000 0.948 161 T HN 0.535 nan 8.240 nan 0.000 0.506 162 Q N -0.231 119.573 119.800 0.007 0.000 2.305 162 Q HA -0.187 4.152 4.340 -0.002 0.000 0.203 162 Q C -0.197 175.824 176.000 0.036 0.000 0.663 162 Q CA 0.712 56.544 55.803 0.047 0.000 1.389 162 Q CB -1.414 27.359 28.738 0.059 0.000 1.566 162 Q HN 0.630 nan 8.270 nan 0.000 0.755 163 R N 0.264 120.769 120.500 0.008 0.000 2.502 163 R HA 0.164 4.503 4.340 -0.002 0.000 0.292 163 R C 1.404 177.702 176.300 -0.004 0.000 0.998 163 R CA 1.135 57.235 56.100 0.000 0.000 1.056 163 R CB 0.082 30.374 30.300 -0.014 0.000 0.939 163 R HN 0.466 nan 8.270 nan 0.000 0.411 164 G N 2.141 110.940 108.800 -0.002 0.000 2.212 164 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.266 164 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.266 164 G C 0.561 175.452 174.900 -0.015 0.000 0.978 164 G CA 0.416 45.503 45.100 -0.022 0.000 0.632 164 G HN 0.542 nan 8.290 nan 0.000 0.537 165 L N 0.900 122.147 121.223 0.040 0.000 2.023 165 L HA 0.299 4.638 4.340 -0.002 0.000 0.205 165 L C 2.661 179.626 176.870 0.158 0.000 1.073 165 L CA 3.071 57.972 54.840 0.102 0.000 0.745 165 L CB -0.614 41.547 42.059 0.170 0.000 0.900 165 L HN 0.318 nan 8.230 nan 0.000 0.435 166 K N -1.397 119.121 120.400 0.197 0.000 2.103 166 K HA -0.189 4.130 4.320 -0.002 0.000 0.207 166 K C 1.837 178.511 176.600 0.124 0.000 1.048 166 K CA 1.962 58.399 56.287 0.250 0.000 0.930 166 K CB -0.166 32.464 32.500 0.216 0.000 0.716 166 K HN 0.414 nan 8.250 nan 0.000 0.444 167 T N 0.648 115.227 114.554 0.041 0.000 2.788 167 T HA -0.118 4.231 4.350 -0.002 0.000 0.268 167 T C 1.826 176.465 174.700 -0.102 0.000 1.044 167 T CA 1.271 63.361 62.100 -0.016 0.000 1.139 167 T CB -0.163 68.689 68.868 -0.027 0.000 0.867 167 T HN -0.001 nan 8.240 nan 0.000 0.454 168 V N 0.925 120.717 119.914 -0.202 0.000 2.250 168 V HA -0.206 3.913 4.120 -0.002 0.000 0.250 168 V C 2.081 177.829 176.094 -0.576 0.000 1.060 168 V CA 1.905 63.936 62.300 -0.449 0.000 1.030 168 V CB -0.713 30.715 31.823 -0.658 0.000 0.643 168 V HN 0.468 nan 8.190 nan 0.000 0.445 169 F N -0.223 119.553 119.950 -0.290 0.000 2.416 169 F HA -0.015 4.511 4.527 -0.001 0.000 0.296 169 F C 2.198 177.929 175.800 -0.116 0.000 1.099 169 F CA 0.971 58.794 58.000 -0.296 0.000 1.427 169 F CB -0.539 38.038 39.000 -0.705 0.000 1.079 169 F HN 0.166 nan 8.300 nan 0.000 0.536 170 D N 0.326 120.765 120.400 0.064 0.000 2.144 170 D HA -0.135 4.504 4.640 -0.002 0.000 0.199 170 D C 2.090 178.397 176.300 0.012 0.000 0.984 170 D CA 1.118 55.153 54.000 0.058 0.000 0.834 170 D CB -0.193 40.640 40.800 0.055 0.000 0.955 170 D HN 0.245 nan 8.370 nan 0.000 0.465 171 E N 0.510 120.686 120.200 -0.040 0.000 2.158 171 E HA -0.009 4.340 4.350 -0.002 0.000 0.191 171 E C 2.100 178.672 176.600 -0.048 0.000 0.982 171 E CA 0.530 56.903 56.400 -0.045 0.000 0.823 171 E CB -0.185 29.473 29.700 -0.070 0.000 0.766 171 E HN 0.181 nan 8.360 nan 0.000 0.468 172 A N 1.648 124.418 122.820 -0.084 0.000 1.865 172 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 172 A C 2.345 179.931 177.584 0.004 0.000 1.191 172 A CA 1.459 53.463 52.037 -0.054 0.000 0.623 172 A CB -0.830 18.128 19.000 -0.071 0.000 0.826 172 A HN 0.174 nan 8.150 nan 0.000 0.444 173 I N -1.126 119.465 120.570 0.035 0.000 2.163 173 I HA -0.285 3.884 4.170 -0.002 0.000 0.243 173 I C 2.719 178.855 176.117 0.031 0.000 1.085 173 I CA 1.858 63.187 61.300 0.049 0.000 1.347 173 I CB -0.317 37.727 38.000 0.072 0.000 1.044 173 I HN 0.351 nan 8.210 nan 0.000 0.408 174 R N 1.004 121.519 120.500 0.024 0.000 2.105 174 R HA -0.188 4.151 4.340 -0.002 0.000 0.239 174 R C 2.327 178.637 176.300 0.017 0.000 1.135 174 R CA 1.554 57.666 56.100 0.019 0.000 0.967 174 R CB -0.281 30.028 30.300 0.015 0.000 0.861 174 R HN 0.392 nan 8.270 nan 0.000 0.442 175 A N -0.267 122.560 122.820 0.012 0.000 2.070 175 A HA -0.085 4.233 4.320 -0.002 0.000 0.220 175 A C 1.982 179.577 177.584 0.020 0.000 1.159 175 A CA 1.512 53.559 52.037 0.016 0.000 0.656 175 A CB -0.017 18.990 19.000 0.012 0.000 0.800 175 A HN 0.247 nan 8.150 nan 0.000 0.453 176 V N -1.375 118.550 119.914 0.018 0.000 2.788 176 V HA 0.068 4.187 4.120 -0.002 0.000 0.241 176 V C 1.999 178.104 176.094 0.019 0.000 1.083 176 V CA 1.004 63.315 62.300 0.018 0.000 1.103 176 V CB -0.275 31.558 31.823 0.015 0.000 0.800 176 V HN 0.486 nan 8.190 nan 0.000 0.476 177 L N 0.006 121.242 121.223 0.021 0.000 2.585 177 L HA 0.579 4.918 4.340 -0.002 0.000 0.226 177 L C 0.957 177.838 176.870 0.019 0.000 1.113 177 L CA 0.746 55.599 54.840 0.021 0.000 0.876 177 L CB 0.183 42.258 42.059 0.025 0.000 1.072 177 L HN 0.527 nan 8.230 nan 0.000 0.468 178 G N 0.000 108.811 108.800 0.019 0.000 5.446 178 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 178 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 178 G CA 0.000 45.110 45.100 0.017 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925