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 2y3f_1_A DATA FIRST_RESID 15 DATA SEQUENCE AGITGTWYNQ LGSTFIVTAG ADGALTGTYE SAVGNAEGDY VLTGRYDSAP DATA SEQUENCE ATDGSGTALG WTVAWKNNYR NAHSATTWSG QYVGGAEARI NTQWLLTSGT DATA SEQUENCE TEANAWKSTL VGHDTFTKVK P 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.516 177.584 -0.114 0.000 1.274 15 A CA 0.000 51.986 52.037 -0.086 0.000 0.836 15 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 16 G N 0.456 109.159 108.800 -0.162 0.000 2.511 16 G HA2 0.107 4.065 3.960 -0.004 0.000 0.217 16 G HA3 0.107 4.065 3.960 -0.004 0.000 0.217 16 G C 1.292 176.035 174.900 -0.262 0.000 1.133 16 G CA 1.397 46.422 45.100 -0.126 0.000 0.792 16 G HN 0.436 nan 8.290 nan 0.000 0.539 17 I N 0.743 121.015 120.570 -0.496 0.000 2.480 17 I HA -0.004 4.164 4.170 -0.004 0.000 0.251 17 I C 1.028 177.079 176.117 -0.111 0.000 1.124 17 I CA 0.278 61.350 61.300 -0.380 0.000 1.444 17 I CB -0.280 37.313 38.000 -0.678 0.000 1.098 17 I HN -0.095 nan 8.210 nan 0.000 0.428 18 T N 1.983 116.408 114.554 -0.216 0.000 2.908 18 T HA 0.377 4.724 4.350 -0.004 0.000 0.301 18 T C 0.330 174.925 174.700 -0.175 0.000 1.019 18 T CA 0.924 62.905 62.100 -0.199 0.000 1.152 18 T CB 0.439 69.199 68.868 -0.181 0.000 0.966 18 T HN 0.688 nan 8.240 nan 0.000 0.540 19 G N 2.797 111.456 108.800 -0.235 0.000 2.302 19 G HA2 0.173 4.131 3.960 -0.004 0.000 0.276 19 G HA3 0.173 4.131 3.960 -0.004 0.000 0.276 19 G C -0.809 173.843 174.900 -0.413 0.000 1.316 19 G CA -0.871 44.042 45.100 -0.312 0.000 0.988 19 G HN 0.722 nan 8.290 nan 0.000 0.479 20 T N 0.470 114.714 114.554 -0.517 0.000 2.829 20 T HA 0.633 4.981 4.350 -0.004 0.000 0.282 20 T C -1.104 173.124 174.700 -0.786 0.000 0.990 20 T CA 0.213 61.981 62.100 -0.553 0.000 1.028 20 T CB 1.116 69.719 68.868 -0.443 0.000 0.951 20 T HN 0.492 nan 8.240 nan 0.000 0.460 21 W N 1.557 122.512 121.300 -0.575 0.000 2.936 21 W HA 0.624 5.280 4.660 -0.006 0.000 0.338 21 W C -1.355 174.980 176.519 -0.307 0.000 1.121 21 W CA -0.916 56.261 57.345 -0.279 0.000 1.209 21 W CB 1.366 30.809 29.460 -0.029 0.000 1.420 21 W HN 0.561 nan 8.180 nan 0.000 0.516 22 Y N 2.465 123.086 120.300 0.534 0.000 2.425 22 Y HA 0.324 4.872 4.550 -0.002 0.000 0.344 22 Y C 0.372 176.455 175.900 0.304 0.000 0.969 22 Y CA -1.244 57.066 58.100 0.349 0.000 1.052 22 Y CB 1.346 39.906 38.460 0.167 0.000 1.215 22 Y HN 0.429 nan 8.280 nan 0.000 0.451 23 N N 0.731 119.565 118.700 0.223 0.000 2.671 23 N HA 0.110 4.847 4.740 -0.004 0.000 0.303 23 N C 0.749 176.268 175.510 0.015 0.000 1.277 23 N CA -0.761 52.207 53.050 -0.137 0.000 0.933 23 N CB 0.494 38.567 38.487 -0.689 0.000 1.190 23 N HN 0.600 nan 8.380 nan 0.000 0.600 24 Q N -0.259 119.529 119.800 -0.021 0.000 2.364 24 Q HA -0.002 4.335 4.340 -0.004 0.000 0.207 24 Q C 1.011 177.033 176.000 0.038 0.000 0.970 24 Q CA 1.282 57.103 55.803 0.029 0.000 0.888 24 Q CB -0.569 28.189 28.738 0.032 0.000 0.951 24 Q HN 0.749 nan 8.270 nan 0.000 0.469 25 L N -0.230 121.019 121.223 0.044 0.000 2.558 25 L HA 0.233 4.571 4.340 -0.004 0.000 0.225 25 L C 1.203 178.113 176.870 0.067 0.000 1.128 25 L CA 0.507 55.381 54.840 0.056 0.000 0.868 25 L CB -0.090 42.011 42.059 0.070 0.000 1.006 25 L HN 0.464 nan 8.230 nan 0.000 0.454 26 G N -0.643 108.208 108.800 0.086 0.000 2.157 26 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.239 26 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.239 26 G C 0.276 175.261 174.900 0.141 0.000 0.982 26 G CA 0.184 45.346 45.100 0.103 0.000 0.650 26 G HN 0.284 nan 8.290 nan 0.000 0.527 27 S N 0.154 115.945 115.700 0.152 0.000 2.603 27 S HA 0.686 5.154 4.470 -0.004 0.000 0.268 27 S C 0.322 174.987 174.600 0.110 0.000 1.317 27 S CA 0.458 58.738 58.200 0.133 0.000 1.012 27 S CB 1.539 64.865 63.200 0.210 0.000 0.926 27 S HN 0.460 nan 8.310 nan 0.000 0.539 28 T N 2.471 116.984 114.554 -0.069 0.000 2.886 28 T HA 0.527 4.875 4.350 -0.004 0.000 0.292 28 T C -1.475 173.039 174.700 -0.310 0.000 1.012 28 T CA -0.352 61.678 62.100 -0.117 0.000 0.982 28 T CB 0.840 69.688 68.868 -0.034 0.000 1.018 28 T HN 0.430 nan 8.240 nan 0.000 0.451 29 F N 4.422 124.105 119.950 -0.445 0.000 2.577 29 F HA 0.645 5.170 4.527 -0.004 0.000 0.344 29 F C -1.594 174.004 175.800 -0.336 0.000 1.145 29 F CA -1.846 55.860 58.000 -0.491 0.000 0.996 29 F CB 0.338 38.983 39.000 -0.591 0.000 1.248 29 F HN 0.434 nan 8.300 nan 0.000 0.447 30 I N 7.055 127.389 120.570 -0.394 0.000 2.354 30 I HA 0.560 4.728 4.170 -0.004 0.000 0.292 30 I C -0.905 174.888 176.117 -0.541 0.000 0.989 30 I CA -1.096 59.938 61.300 -0.444 0.000 1.188 30 I CB 1.707 39.553 38.000 -0.256 0.000 1.342 30 I HN 0.397 nan 8.210 nan 0.000 0.457 31 V N 5.231 124.764 119.914 -0.635 0.000 2.925 31 V HA 0.556 4.674 4.120 -0.004 0.000 0.311 31 V C -0.529 175.342 176.094 -0.371 0.000 1.104 31 V CA -0.060 61.886 62.300 -0.590 0.000 0.954 31 V CB 2.740 33.967 31.823 -0.993 0.000 1.022 31 V HN 0.772 nan 8.190 nan 0.000 0.427 32 T N 5.370 119.764 114.554 -0.266 0.000 2.779 32 T HA 0.711 5.059 4.350 -0.004 0.000 0.280 32 T C -0.253 174.339 174.700 -0.181 0.000 0.987 32 T CA 0.030 62.013 62.100 -0.196 0.000 0.966 32 T CB 1.387 70.178 68.868 -0.128 0.000 0.933 32 T HN 1.080 nan 8.240 nan 0.000 0.442 33 A N 2.884 125.576 122.820 -0.212 0.000 2.252 33 A HA 0.728 5.046 4.320 -0.004 0.000 0.309 33 A C 0.792 178.375 177.584 -0.001 0.000 1.285 33 A CA -0.647 51.259 52.037 -0.217 0.000 0.900 33 A CB 0.172 18.791 19.000 -0.634 0.000 1.157 33 A HN 0.932 nan 8.150 nan 0.000 0.536 34 G N 0.529 109.414 108.800 0.142 0.000 2.539 34 G HA2 0.467 4.425 3.960 -0.004 0.000 0.258 34 G HA3 0.467 4.425 3.960 -0.004 0.000 0.258 34 G C 1.084 176.089 174.900 0.174 0.000 1.202 34 G CA 0.101 45.271 45.100 0.117 0.000 0.851 34 G HN 1.296 nan 8.290 nan 0.000 0.556 35 A N 0.221 123.093 122.820 0.087 0.000 2.024 35 A HA -0.030 4.288 4.320 -0.004 0.000 0.220 35 A C 1.561 179.160 177.584 0.025 0.000 1.164 35 A CA 1.834 53.913 52.037 0.070 0.000 0.643 35 A CB -0.025 18.994 19.000 0.032 0.000 0.806 35 A HN 0.491 nan 8.150 nan 0.000 0.451 36 D N -2.381 118.015 120.400 -0.006 0.000 2.402 36 D HA 0.347 4.984 4.640 -0.004 0.000 0.216 36 D C 1.111 177.319 176.300 -0.154 0.000 1.128 36 D CA 0.954 54.913 54.000 -0.070 0.000 0.833 36 D CB 0.641 41.418 40.800 -0.038 0.000 0.971 36 D HN 0.544 nan 8.370 nan 0.000 0.503 37 G N 0.356 109.026 108.800 -0.215 0.000 2.227 37 G HA2 -0.076 3.882 3.960 -0.004 0.000 0.168 37 G HA3 -0.076 3.882 3.960 -0.004 0.000 0.168 37 G C 0.483 175.368 174.900 -0.025 0.000 1.006 37 G CA -0.082 44.761 45.100 -0.429 0.000 0.684 37 G HN 0.480 nan 8.290 nan 0.000 0.489 38 A N 0.563 123.453 122.820 0.116 0.000 2.388 38 A HA 0.773 5.090 4.320 -0.004 0.000 0.257 38 A C 0.175 177.886 177.584 0.211 0.000 1.095 38 A CA 0.132 52.254 52.037 0.142 0.000 0.791 38 A CB 0.414 19.459 19.000 0.075 0.000 1.029 38 A HN 0.782 nan 8.150 nan 0.000 0.489 39 L N 1.940 123.256 121.223 0.155 0.000 2.341 39 L HA 0.614 4.951 4.340 -0.004 0.000 0.278 39 L C -0.427 176.458 176.870 0.024 0.000 1.005 39 L CA -0.317 54.560 54.840 0.061 0.000 0.818 39 L CB 2.277 44.384 42.059 0.079 0.000 1.259 39 L HN 0.738 nan 8.230 nan 0.000 0.418 40 T N 1.431 115.959 114.554 -0.042 0.000 3.032 40 T HA 0.781 5.129 4.350 -0.004 0.000 0.312 40 T C -0.073 174.572 174.700 -0.091 0.000 1.078 40 T CA -0.547 61.531 62.100 -0.038 0.000 1.028 40 T CB 2.223 71.076 68.868 -0.025 0.000 1.091 40 T HN 0.947 nan 8.240 nan 0.000 0.457 41 G N 1.495 110.255 108.800 -0.067 0.000 2.393 41 G HA2 0.653 4.611 3.960 -0.004 0.000 0.264 41 G HA3 0.653 4.611 3.960 -0.004 0.000 0.264 41 G C -1.143 173.742 174.900 -0.026 0.000 1.221 41 G CA -0.047 44.996 45.100 -0.094 0.000 0.912 41 G HN 1.050 nan 8.290 nan 0.000 0.483 42 T N -2.769 111.774 114.554 -0.018 0.000 2.903 42 T HA 0.694 5.042 4.350 -0.004 0.000 0.299 42 T C -1.770 173.021 174.700 0.152 0.000 1.093 42 T CA -0.617 61.525 62.100 0.070 0.000 1.002 42 T CB 2.481 71.373 68.868 0.039 0.000 1.127 42 T HN 1.087 nan 8.240 nan 0.000 0.488 43 Y N 0.468 120.841 120.300 0.122 0.000 2.406 43 Y HA 0.599 5.146 4.550 -0.005 0.000 0.340 43 Y C -0.566 175.528 175.900 0.323 0.000 0.975 43 Y CA -0.854 57.355 58.100 0.182 0.000 1.056 43 Y CB 2.029 40.551 38.460 0.103 0.000 1.210 43 Y HN 0.969 nan 8.280 nan 0.000 0.448 44 E N 3.995 124.293 120.200 0.162 0.000 2.185 44 E HA 0.360 4.707 4.350 -0.004 0.000 0.261 44 E C -1.381 175.405 176.600 0.310 0.000 0.879 44 E CA -0.513 56.082 56.400 0.325 0.000 0.756 44 E CB 1.250 31.047 29.700 0.161 0.000 1.152 44 E HN 0.541 nan 8.360 nan 0.000 0.416 45 S N 2.920 118.940 115.700 0.535 0.000 2.537 45 S HA 0.423 4.891 4.470 -0.004 0.000 0.275 45 S C 0.746 175.453 174.600 0.180 0.000 1.272 45 S CA 0.120 58.553 58.200 0.388 0.000 1.050 45 S CB 1.280 64.605 63.200 0.208 0.000 0.961 45 S HN 0.641 nan 8.310 nan 0.000 0.496 46 A N 4.064 126.962 122.820 0.131 0.000 2.208 46 A HA 0.371 4.688 4.320 -0.004 0.000 0.209 46 A C 0.762 178.359 177.584 0.022 0.000 1.161 46 A CA 0.725 52.805 52.037 0.071 0.000 0.782 46 A CB -0.451 18.592 19.000 0.072 0.000 0.816 46 A HN 1.206 nan 8.150 nan 0.000 0.477 47 V N -5.628 114.278 119.914 -0.012 0.000 3.141 47 V HA 0.909 5.027 4.120 -0.004 0.000 0.312 47 V C 0.346 176.341 176.094 -0.165 0.000 1.157 47 V CA -0.362 61.896 62.300 -0.070 0.000 1.041 47 V CB 0.778 32.565 31.823 -0.062 0.000 1.071 47 V HN 1.857 nan 8.190 nan 0.000 0.441 48 G N 1.707 110.405 108.800 -0.170 0.000 2.681 48 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.220 48 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.220 48 G C -0.329 174.439 174.900 -0.221 0.000 1.353 48 G CA 0.200 45.152 45.100 -0.248 0.000 0.872 48 G HN 1.731 nan 8.290 nan 0.000 0.557 49 N N 1.417 119.956 118.700 -0.268 0.000 2.968 49 N HA 0.588 5.326 4.740 -0.004 0.000 0.271 49 N C 0.047 175.463 175.510 -0.157 0.000 1.174 49 N CA 0.947 53.895 53.050 -0.171 0.000 1.096 49 N CB -0.443 37.957 38.487 -0.145 0.000 1.403 49 N HN 1.516 nan 8.380 nan 0.000 0.522 50 A N 1.570 124.344 122.820 -0.078 0.000 2.547 50 A HA 0.631 4.949 4.320 -0.004 0.000 0.297 50 A C -1.148 176.545 177.584 0.181 0.000 1.056 50 A CA -0.776 51.310 52.037 0.082 0.000 0.688 50 A CB 1.326 20.230 19.000 -0.160 0.000 1.282 50 A HN 0.456 nan 8.150 nan 0.000 0.400 51 E N 1.415 121.818 120.200 0.340 0.000 2.321 51 E HA 0.518 4.866 4.350 -0.004 0.000 0.281 51 E C 0.151 176.743 176.600 -0.012 0.000 0.910 51 E CA 0.242 56.672 56.400 0.050 0.000 0.770 51 E CB 1.658 31.286 29.700 -0.120 0.000 1.225 51 E HN 2.513 nan 8.360 nan 0.000 0.417 52 G N 3.478 112.228 108.800 -0.083 0.000 2.632 52 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.224 52 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.224 52 G C -1.002 173.964 174.900 0.108 0.000 1.341 52 G CA -0.152 44.932 45.100 -0.026 0.000 0.880 52 G HN 0.594 nan 8.290 nan 0.000 0.566 53 D N 0.007 120.433 120.400 0.043 0.000 2.175 53 D HA 0.650 5.288 4.640 -0.004 0.000 0.248 53 D C -0.451 175.781 176.300 -0.113 0.000 1.047 53 D CA 0.281 54.332 54.000 0.085 0.000 0.883 53 D CB 1.039 41.878 40.800 0.064 0.000 1.180 53 D HN 0.348 nan 8.370 nan 0.000 0.438 54 Y N -0.233 120.169 120.300 0.170 0.000 2.485 54 Y HA 0.321 4.869 4.550 -0.004 0.000 0.345 54 Y C 0.311 176.231 175.900 0.032 0.000 0.998 54 Y CA -1.132 57.018 58.100 0.084 0.000 1.059 54 Y CB 1.334 39.791 38.460 -0.004 0.000 1.234 54 Y HN 0.008 nan 8.280 nan 0.000 0.461 55 V N 4.704 124.696 119.914 0.131 0.000 2.655 55 V HA 0.131 4.249 4.120 -0.004 0.000 0.300 55 V C -0.194 175.938 176.094 0.064 0.000 1.044 55 V CA -0.070 62.274 62.300 0.073 0.000 1.095 55 V CB 0.205 32.053 31.823 0.042 0.000 0.952 55 V HN 0.567 nan 8.190 nan 0.000 0.485 56 L N 3.554 124.818 121.223 0.069 0.000 2.370 56 L HA 1.046 5.384 4.340 -0.004 0.000 0.266 56 L C -0.225 176.694 176.870 0.082 0.000 1.002 56 L CA -0.228 54.667 54.840 0.090 0.000 0.818 56 L CB 2.356 44.484 42.059 0.117 0.000 1.325 56 L HN 0.703 nan 8.230 nan 0.000 0.418 57 T N -0.668 113.961 114.554 0.125 0.000 2.916 57 T HA 0.988 5.336 4.350 -0.004 0.000 0.305 57 T C -0.227 174.589 174.700 0.193 0.000 1.119 57 T CA -0.070 62.101 62.100 0.117 0.000 1.008 57 T CB 1.563 70.478 68.868 0.078 0.000 1.129 57 T HN 1.390 nan 8.240 nan 0.000 0.480 58 G N 1.122 110.035 108.800 0.187 0.000 2.570 58 G HA2 0.683 4.640 3.960 -0.004 0.000 0.310 58 G HA3 0.683 4.640 3.960 -0.004 0.000 0.310 58 G C -1.902 173.115 174.900 0.194 0.000 1.266 58 G CA -1.010 44.230 45.100 0.234 0.000 0.825 58 G HN 0.741 nan 8.290 nan 0.000 0.483 59 R N -1.097 119.534 120.500 0.219 0.000 2.740 59 R HA 0.612 4.949 4.340 -0.004 0.000 0.273 59 R C -1.649 174.814 176.300 0.273 0.000 0.998 59 R CA -0.648 55.565 56.100 0.189 0.000 0.900 59 R CB 1.669 32.027 30.300 0.097 0.000 1.223 59 R HN 0.889 nan 8.270 nan 0.000 0.466 60 Y N -2.143 118.192 120.300 0.059 0.000 2.615 60 Y HA 0.450 4.997 4.550 -0.006 0.000 0.341 60 Y C -0.757 175.168 175.900 0.041 0.000 1.089 60 Y CA -1.600 56.535 58.100 0.058 0.000 1.049 60 Y CB 1.053 39.536 38.460 0.038 0.000 1.296 60 Y HN 0.428 nan 8.280 nan 0.000 0.470 61 D N 1.416 121.804 120.400 -0.019 0.000 2.342 61 D HA 0.118 4.755 4.640 -0.004 0.000 0.260 61 D C 0.694 176.866 176.300 -0.213 0.000 1.278 61 D CA 0.531 54.464 54.000 -0.111 0.000 0.910 61 D CB 0.911 41.732 40.800 0.035 0.000 1.079 61 D HN 0.688 nan 8.370 nan 0.000 0.496 62 S N 2.310 117.754 115.700 -0.426 0.000 2.603 62 S HA 0.225 4.693 4.470 -0.004 0.000 0.220 62 S C 0.802 175.370 174.600 -0.053 0.000 0.967 62 S CA -0.116 57.893 58.200 -0.318 0.000 0.920 62 S CB 0.303 63.261 63.200 -0.403 0.000 0.773 62 S HN 0.459 nan 8.310 nan 0.000 0.529 63 A N 2.610 125.411 122.820 -0.031 0.000 3.317 63 A HA 0.574 4.892 4.320 -0.004 0.000 0.307 63 A C -2.551 175.054 177.584 0.035 0.000 1.003 63 A CA -1.271 50.774 52.037 0.013 0.000 0.882 63 A CB 0.414 19.412 19.000 -0.003 0.000 1.136 63 A HN 0.378 nan 8.150 nan 0.000 0.488 64 P HA 0.415 nan 4.420 nan 0.000 0.273 64 P C 0.406 177.746 177.300 0.067 0.000 1.250 64 P CA -0.021 63.128 63.100 0.082 0.000 0.793 64 P CB 0.815 32.593 31.700 0.130 0.000 1.011 65 A N 0.941 123.797 122.820 0.061 0.000 2.448 65 A HA 0.289 4.607 4.320 -0.004 0.000 0.239 65 A C 1.140 178.758 177.584 0.057 0.000 1.080 65 A CA 0.521 52.589 52.037 0.050 0.000 0.779 65 A CB -0.660 18.366 19.000 0.044 0.000 1.026 65 A HN 0.656 nan 8.150 nan 0.000 0.499 66 T N -2.047 112.535 114.554 0.047 0.000 3.215 66 T HA 0.216 4.564 4.350 -0.004 0.000 0.271 66 T C 0.010 174.734 174.700 0.040 0.000 1.012 66 T CA 0.417 62.545 62.100 0.047 0.000 0.899 66 T CB -0.200 68.693 68.868 0.042 0.000 1.089 66 T HN 0.676 nan 8.240 nan 0.000 0.552 67 D N 0.437 120.859 120.400 0.037 0.000 2.368 67 D HA 0.303 4.941 4.640 -0.004 0.000 0.218 67 D C 1.595 177.913 176.300 0.030 0.000 1.112 67 D CA 0.163 54.181 54.000 0.030 0.000 0.834 67 D CB -0.383 40.433 40.800 0.027 0.000 0.953 67 D HN 0.502 nan 8.370 nan 0.000 0.505 68 G N -0.487 108.334 108.800 0.035 0.000 2.179 68 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.220 68 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.220 68 G C 0.323 175.241 174.900 0.030 0.000 0.990 68 G CA 0.056 45.174 45.100 0.030 0.000 0.646 68 G HN 0.376 nan 8.290 nan 0.000 0.517 69 S N 0.675 116.398 115.700 0.038 0.000 2.585 69 S HA 0.563 5.031 4.470 -0.004 0.000 0.273 69 S C 1.177 175.810 174.600 0.056 0.000 1.339 69 S CA 0.178 58.404 58.200 0.042 0.000 1.028 69 S CB 1.298 64.525 63.200 0.045 0.000 0.906 69 S HN 1.222 nan 8.310 nan 0.000 0.528 70 G N 0.989 109.822 108.800 0.055 0.000 2.651 70 G HA2 0.379 4.337 3.960 -0.004 0.000 0.260 70 G HA3 0.379 4.337 3.960 -0.004 0.000 0.260 70 G C -0.604 174.374 174.900 0.130 0.000 1.216 70 G CA -0.445 44.700 45.100 0.075 0.000 0.913 70 G HN 0.582 nan 8.290 nan 0.000 0.535 71 T N 0.873 115.551 114.554 0.206 0.000 2.753 71 T HA 0.547 4.894 4.350 -0.004 0.000 0.297 71 T C 0.599 175.432 174.700 0.222 0.000 0.981 71 T CA -0.004 62.241 62.100 0.242 0.000 0.956 71 T CB 1.051 70.129 68.868 0.351 0.000 0.936 71 T HN 0.822 nan 8.240 nan 0.000 0.463 72 A N 4.039 126.961 122.820 0.170 0.000 2.462 72 A HA 0.625 4.942 4.320 -0.004 0.000 0.243 72 A C -0.160 177.541 177.584 0.196 0.000 1.076 72 A CA -0.189 51.939 52.037 0.153 0.000 0.773 72 A CB -0.335 18.728 19.000 0.106 0.000 1.010 72 A HN 0.816 nan 8.150 nan 0.000 0.493 73 L N -0.927 120.415 121.223 0.198 0.000 2.720 73 L HA 1.016 5.354 4.340 -0.004 0.000 0.261 73 L C -0.220 176.783 176.870 0.222 0.000 1.046 73 L CA -0.020 54.971 54.840 0.251 0.000 0.886 73 L CB 1.106 43.348 42.059 0.305 0.000 1.493 73 L HN 1.268 nan 8.230 nan 0.000 0.407 74 G N -1.227 107.734 108.800 0.268 0.000 2.698 74 G HA2 0.699 4.656 3.960 -0.004 0.000 0.293 74 G HA3 0.699 4.656 3.960 -0.004 0.000 0.293 74 G C -2.422 172.692 174.900 0.357 0.000 1.437 74 G CA -0.060 45.154 45.100 0.191 0.000 0.852 74 G HN 1.521 nan 8.290 nan 0.000 0.499 75 W N -0.609 120.752 121.300 0.103 0.000 3.025 75 W HA 0.803 5.461 4.660 -0.003 0.000 0.343 75 W C -1.104 175.501 176.519 0.143 0.000 1.246 75 W CA -1.234 56.158 57.345 0.077 0.000 1.178 75 W CB 1.044 30.505 29.460 0.001 0.000 1.463 75 W HN 0.609 nan 8.180 nan 0.000 0.578 76 T N 1.715 116.450 114.554 0.300 0.000 2.876 76 T HA 0.623 4.971 4.350 -0.004 0.000 0.289 76 T C -1.445 173.343 174.700 0.147 0.000 1.014 76 T CA -0.641 61.548 62.100 0.148 0.000 0.986 76 T CB 1.868 70.768 68.868 0.053 0.000 1.021 76 T HN 0.442 nan 8.240 nan 0.000 0.458 77 V N 2.100 121.999 119.914 -0.025 0.000 2.487 77 V HA 0.743 4.861 4.120 -0.004 0.000 0.298 77 V C -0.005 175.737 176.094 -0.587 0.000 1.028 77 V CA -0.982 61.097 62.300 -0.367 0.000 0.860 77 V CB 1.565 32.912 31.823 -0.794 0.000 0.991 77 V HN 1.111 nan 8.190 nan 0.000 0.427 78 A N 3.928 126.517 122.820 -0.385 0.000 2.301 78 A HA 0.555 4.873 4.320 -0.004 0.000 0.298 78 A C -0.518 176.884 177.584 -0.303 0.000 1.185 78 A CA -0.419 51.447 52.037 -0.286 0.000 0.830 78 A CB 0.205 19.166 19.000 -0.065 0.000 1.112 78 A HN 0.942 nan 8.150 nan 0.000 0.508 79 W N 2.503 123.774 121.300 -0.049 0.000 1.992 79 W HA 0.318 4.978 4.660 0.000 0.000 0.449 79 W C 0.770 177.372 176.519 0.138 0.000 0.617 79 W CA 0.024 57.269 57.345 -0.168 0.000 2.341 79 W CB 0.112 29.389 29.460 -0.306 0.000 1.156 79 W HN 0.597 nan 8.180 nan 0.000 0.538 80 K N 2.908 123.555 120.400 0.411 0.000 2.426 80 K HA 0.245 4.563 4.320 -0.004 0.000 0.254 80 K C -0.318 176.461 176.600 0.297 0.000 0.936 80 K CA -0.450 56.029 56.287 0.320 0.000 0.801 80 K CB 0.743 33.339 32.500 0.159 0.000 1.139 80 K HN 0.163 nan 8.250 nan 0.000 0.424 81 N N 1.929 120.728 118.700 0.166 0.000 3.506 81 N HA 0.163 4.900 4.740 -0.004 0.000 0.331 81 N C -0.142 175.331 175.510 -0.061 0.000 1.631 81 N CA -0.618 52.397 53.050 -0.058 0.000 0.786 81 N CB -0.071 38.153 38.487 -0.439 0.000 2.023 81 N HN 0.352 nan 8.380 nan 0.000 0.621 82 N N -1.074 117.530 118.700 -0.161 0.000 2.453 82 N HA 0.011 4.749 4.740 -0.004 0.000 0.183 82 N C 0.481 175.817 175.510 -0.290 0.000 1.041 82 N CA 0.940 53.841 53.050 -0.249 0.000 0.900 82 N CB -0.257 38.001 38.487 -0.382 0.000 0.961 82 N HN 0.451 nan 8.380 nan 0.000 0.443 83 Y N -0.130 120.142 120.300 -0.047 0.000 2.464 83 Y HA 0.306 4.854 4.550 -0.003 0.000 0.288 83 Y C 0.869 176.786 175.900 0.029 0.000 1.133 83 Y CA 0.269 58.365 58.100 -0.007 0.000 1.223 83 Y CB 0.584 39.042 38.460 -0.004 0.000 1.187 83 Y HN -0.220 nan 8.280 nan 0.000 0.539 84 R N -0.262 120.373 120.500 0.225 0.000 2.739 84 R HA 0.329 4.667 4.340 -0.004 0.000 0.271 84 R C -1.717 174.682 176.300 0.164 0.000 1.010 84 R CA -0.973 55.237 56.100 0.183 0.000 0.897 84 R CB 1.599 32.036 30.300 0.228 0.000 1.236 84 R HN -0.136 nan 8.270 nan 0.000 0.466 85 N N 0.246 118.972 118.700 0.043 0.000 2.504 85 N HA 0.300 5.037 4.740 -0.004 0.000 0.280 85 N C -0.654 174.705 175.510 -0.252 0.000 1.052 85 N CA -0.216 52.793 53.050 -0.068 0.000 0.887 85 N CB 2.052 40.436 38.487 -0.173 0.000 1.323 85 N HN 0.732 nan 8.380 nan 0.000 0.509 86 A N 2.239 125.004 122.820 -0.090 0.000 2.251 86 A HA 0.116 4.434 4.320 -0.004 0.000 0.209 86 A C 0.004 177.562 177.584 -0.044 0.000 1.187 86 A CA 0.215 52.199 52.037 -0.090 0.000 0.823 86 A CB -0.525 18.447 19.000 -0.047 0.000 0.846 86 A HN 0.810 nan 8.150 nan 0.000 0.486 87 H N 0.290 119.418 119.070 0.096 0.000 2.748 87 H HA -0.142 4.412 4.556 -0.004 0.000 0.322 87 H C 0.091 175.456 175.328 0.062 0.000 1.208 87 H CA 0.826 56.914 56.048 0.067 0.000 1.151 87 H CB -2.162 27.623 29.762 0.037 0.000 1.505 87 H HN 0.845 nan 8.280 nan 0.000 0.429 88 S N -1.727 114.087 115.700 0.191 0.000 2.588 88 S HA 0.914 5.382 4.470 -0.004 0.000 0.269 88 S C -0.813 173.943 174.600 0.261 0.000 1.157 88 S CA -0.455 57.852 58.200 0.179 0.000 0.824 88 S CB 3.056 66.326 63.200 0.115 0.000 1.126 88 S HN 1.022 nan 8.310 nan 0.000 0.464 89 A N 0.775 123.710 122.820 0.192 0.000 2.520 89 A HA 0.826 5.144 4.320 -0.004 0.000 0.298 89 A C -0.631 176.970 177.584 0.029 0.000 1.051 89 A CA -0.704 51.368 52.037 0.058 0.000 0.690 89 A CB 1.669 20.654 19.000 -0.025 0.000 1.281 89 A HN 0.874 nan 8.150 nan 0.000 0.402 90 T N 2.002 116.509 114.554 -0.078 0.000 2.856 90 T HA 0.720 5.068 4.350 -0.004 0.000 0.283 90 T C 0.009 174.469 174.700 -0.400 0.000 1.008 90 T CA -0.104 61.805 62.100 -0.319 0.000 0.997 90 T CB 1.451 69.920 68.868 -0.665 0.000 0.992 90 T HN 1.034 nan 8.240 nan 0.000 0.454 91 T N 0.127 114.449 114.554 -0.387 0.000 2.829 91 T HA 0.613 4.961 4.350 -0.004 0.000 0.280 91 T C -0.949 173.508 174.700 -0.405 0.000 0.999 91 T CA -0.882 61.052 62.100 -0.276 0.000 0.983 91 T CB 1.133 69.921 68.868 -0.134 0.000 0.968 91 T HN 0.556 nan 8.240 nan 0.000 0.446 92 W N 1.649 122.564 121.300 -0.642 0.000 2.529 92 W HA 0.579 5.236 4.660 -0.004 0.000 0.321 92 W C 0.074 176.258 176.519 -0.558 0.000 1.047 92 W CA -0.889 56.046 57.345 -0.683 0.000 1.216 92 W CB 2.234 30.820 29.460 -1.457 0.000 1.357 92 W HN 0.699 nan 8.180 nan 0.000 0.489 93 S N 1.799 117.457 115.700 -0.071 0.000 2.502 93 S HA 0.879 5.347 4.470 -0.004 0.000 0.304 93 S C -0.129 174.496 174.600 0.041 0.000 1.097 93 S CA -0.037 58.151 58.200 -0.021 0.000 1.045 93 S CB 1.403 64.596 63.200 -0.013 0.000 1.019 93 S HN 0.759 nan 8.310 nan 0.000 0.481 94 G N 2.658 111.507 108.800 0.082 0.000 2.435 94 G HA2 0.531 4.489 3.960 -0.004 0.000 0.296 94 G HA3 0.531 4.489 3.960 -0.004 0.000 0.296 94 G C -2.141 172.843 174.900 0.140 0.000 1.240 94 G CA -0.660 44.512 45.100 0.120 0.000 0.872 94 G HN 0.880 nan 8.290 nan 0.000 0.480 95 Q N -1.242 118.648 119.800 0.149 0.000 2.379 95 Q HA 0.603 4.941 4.340 -0.004 0.000 0.278 95 Q C -1.896 174.203 176.000 0.164 0.000 1.068 95 Q CA -1.059 54.838 55.803 0.156 0.000 0.816 95 Q CB 2.642 31.450 28.738 0.116 0.000 1.387 95 Q HN 0.750 nan 8.270 nan 0.000 0.413 96 Y N 1.798 122.129 120.300 0.051 0.000 2.316 96 Y HA 0.513 5.062 4.550 -0.001 0.000 0.331 96 Y C -1.360 174.581 175.900 0.068 0.000 1.083 96 Y CA -0.423 57.686 58.100 0.015 0.000 1.206 96 Y CB 1.246 39.694 38.460 -0.019 0.000 1.195 96 Y HN 0.495 nan 8.280 nan 0.000 0.497 97 V N 7.580 127.127 119.914 -0.612 0.000 2.407 97 V HA 0.518 4.635 4.120 -0.004 0.000 0.291 97 V C 0.613 176.265 176.094 -0.736 0.000 1.018 97 V CA -0.366 61.638 62.300 -0.494 0.000 0.842 97 V CB 0.841 32.564 31.823 -0.167 0.000 0.996 97 V HN 1.075 nan 8.190 nan 0.000 0.426 98 G N 2.616 111.028 108.800 -0.647 0.000 2.535 98 G HA2 0.734 4.691 3.960 -0.004 0.000 0.282 98 G HA3 0.734 4.691 3.960 -0.004 0.000 0.282 98 G C 0.323 175.182 174.900 -0.068 0.000 1.350 98 G CA 0.230 45.149 45.100 -0.301 0.000 1.039 98 G HN 1.581 nan 8.290 nan 0.000 0.509 99 G N -2.298 106.523 108.800 0.035 0.000 2.549 99 G HA2 0.355 4.313 3.960 -0.004 0.000 0.404 99 G HA3 0.355 4.313 3.960 -0.004 0.000 0.404 99 G C 1.018 175.945 174.900 0.046 0.000 1.292 99 G CA 0.570 45.692 45.100 0.036 0.000 0.935 99 G HN 1.697 nan 8.290 nan 0.000 0.512 100 A N -0.671 122.171 122.820 0.036 0.000 1.933 100 A HA 0.214 4.531 4.320 -0.004 0.000 0.218 100 A C 1.333 178.941 177.584 0.040 0.000 1.175 100 A CA 2.263 54.320 52.037 0.033 0.000 0.628 100 A CB -0.257 18.759 19.000 0.025 0.000 0.814 100 A HN 0.699 nan 8.150 nan 0.000 0.444 101 E N 0.264 120.492 120.200 0.047 0.000 3.312 101 E HA 0.482 4.829 4.350 -0.004 0.000 0.215 101 E C -0.333 176.324 176.600 0.094 0.000 1.160 101 E CA -0.420 56.019 56.400 0.066 0.000 1.267 101 E CB 0.624 30.358 29.700 0.057 0.000 1.361 101 E HN 0.512 nan 8.360 nan 0.000 0.433 102 A N 2.273 125.165 122.820 0.120 0.000 2.483 102 A HA 0.279 4.597 4.320 -0.004 0.000 0.238 102 A C 0.264 178.055 177.584 0.345 0.000 1.070 102 A CA 0.294 52.438 52.037 0.179 0.000 0.770 102 A CB 0.456 19.629 19.000 0.289 0.000 1.008 102 A HN 0.411 nan 8.150 nan 0.000 0.497 103 R N 0.410 121.074 120.500 0.273 0.000 2.707 103 R HA 0.547 4.885 4.340 -0.004 0.000 0.272 103 R C -1.593 174.779 176.300 0.120 0.000 1.011 103 R CA -0.689 55.607 56.100 0.326 0.000 0.893 103 R CB 1.923 32.343 30.300 0.199 0.000 1.233 103 R HN 0.670 nan 8.270 nan 0.000 0.464 104 I N 2.319 122.941 120.570 0.088 0.000 2.382 104 I HA 0.267 4.435 4.170 -0.004 0.000 0.285 104 I C -0.650 175.642 176.117 0.292 0.000 1.007 104 I CA -0.829 60.508 61.300 0.061 0.000 1.142 104 I CB 1.512 39.391 38.000 -0.202 0.000 1.289 104 I HN 0.266 nan 8.210 nan 0.000 0.453 105 N N 5.143 123.977 118.700 0.223 0.000 2.422 105 N HA 0.424 5.162 4.740 -0.004 0.000 0.266 105 N C -0.292 175.366 175.510 0.246 0.000 1.007 105 N CA -0.200 52.988 53.050 0.230 0.000 0.941 105 N CB 2.027 40.599 38.487 0.142 0.000 1.115 105 N HN 0.641 nan 8.380 nan 0.000 0.492 106 T N -1.002 113.740 114.554 0.313 0.000 2.906 106 T HA 0.521 4.868 4.350 -0.004 0.000 0.295 106 T C -0.550 174.293 174.700 0.238 0.000 1.075 106 T CA -0.867 61.414 62.100 0.301 0.000 1.005 106 T CB 2.102 71.261 68.868 0.485 0.000 1.136 106 T HN 0.290 nan 8.240 nan 0.000 0.498 107 Q N 0.832 120.711 119.800 0.130 0.000 2.387 107 Q HA 0.604 4.942 4.340 -0.004 0.000 0.273 107 Q C -1.116 174.871 176.000 -0.022 0.000 1.089 107 Q CA -1.020 54.776 55.803 -0.011 0.000 0.824 107 Q CB 2.507 31.200 28.738 -0.074 0.000 1.367 107 Q HN 0.848 nan 8.270 nan 0.000 0.443 108 W N 1.467 122.655 121.300 -0.188 0.000 3.031 108 W HA 0.722 5.380 4.660 -0.003 0.000 0.337 108 W C -2.115 174.202 176.519 -0.336 0.000 1.187 108 W CA -1.038 56.047 57.345 -0.434 0.000 1.166 108 W CB 0.757 29.661 29.460 -0.927 0.000 1.437 108 W HN 0.428 nan 8.180 nan 0.000 0.551 109 L N 3.379 124.638 121.223 0.060 0.000 2.376 109 L HA 0.498 4.836 4.340 -0.004 0.000 0.275 109 L C -0.687 176.218 176.870 0.058 0.000 0.987 109 L CA -0.916 53.957 54.840 0.055 0.000 0.828 109 L CB 2.158 44.193 42.059 -0.041 0.000 1.249 109 L HN 0.438 nan 8.230 nan 0.000 0.409 110 L N 3.232 124.545 121.223 0.150 0.000 2.294 110 L HA 0.539 4.877 4.340 -0.004 0.000 0.283 110 L C -0.594 176.281 176.870 0.007 0.000 1.015 110 L CA 0.046 54.893 54.840 0.012 0.000 0.831 110 L CB 1.464 43.491 42.059 -0.054 0.000 1.217 110 L HN 0.547 nan 8.230 nan 0.000 0.420 111 T N 2.679 117.229 114.554 -0.006 0.000 2.771 111 T HA 0.385 4.733 4.350 -0.004 0.000 0.281 111 T C -0.160 174.541 174.700 0.003 0.000 0.982 111 T CA -0.356 61.738 62.100 -0.010 0.000 0.978 111 T CB 1.448 70.309 68.868 -0.012 0.000 0.930 111 T HN 0.578 nan 8.240 nan 0.000 0.447 112 S N 1.716 117.406 115.700 -0.016 0.000 2.541 112 S HA 0.592 5.060 4.470 -0.004 0.000 0.283 112 S C 0.856 175.454 174.600 -0.002 0.000 1.196 112 S CA -0.889 57.311 58.200 -0.000 0.000 1.062 112 S CB 1.255 64.438 63.200 -0.028 0.000 1.009 112 S HN 0.903 nan 8.310 nan 0.000 0.502 113 G N 2.176 110.991 108.800 0.026 0.000 2.313 113 G HA2 0.419 4.377 3.960 -0.004 0.000 0.250 113 G HA3 0.419 4.377 3.960 -0.004 0.000 0.250 113 G C 0.145 175.029 174.900 -0.028 0.000 1.281 113 G CA -0.149 44.950 45.100 -0.001 0.000 0.917 113 G HN 0.709 nan 8.290 nan 0.000 0.501 114 T N -0.910 113.620 114.554 -0.041 0.000 2.887 114 T HA 0.719 5.066 4.350 -0.004 0.000 0.292 114 T C 0.518 175.194 174.700 -0.041 0.000 1.087 114 T CA -0.165 61.903 62.100 -0.054 0.000 1.009 114 T CB 1.454 70.270 68.868 -0.087 0.000 1.203 114 T HN 0.815 nan 8.240 nan 0.000 0.518 115 T N -0.646 113.887 114.554 -0.035 0.000 2.802 115 T HA 0.267 4.615 4.350 -0.004 0.000 0.305 115 T C 1.118 175.816 174.700 -0.003 0.000 1.053 115 T CA -0.325 61.766 62.100 -0.016 0.000 1.058 115 T CB 0.261 69.126 68.868 -0.005 0.000 0.988 115 T HN 0.728 nan 8.240 nan 0.000 0.539 116 E N 0.808 121.015 120.200 0.013 0.000 2.110 116 E HA -0.113 4.235 4.350 -0.004 0.000 0.193 116 E C 2.469 179.108 176.600 0.064 0.000 0.988 116 E CA 1.101 57.519 56.400 0.030 0.000 0.804 116 E CB -0.428 29.289 29.700 0.028 0.000 0.745 116 E HN 0.816 nan 8.360 nan 0.000 0.458 117 A N 1.515 124.377 122.820 0.070 0.000 2.019 117 A HA -0.145 4.173 4.320 -0.004 0.000 0.219 117 A C 1.613 179.315 177.584 0.196 0.000 1.164 117 A CA 1.195 53.306 52.037 0.124 0.000 0.644 117 A CB -0.114 18.944 19.000 0.097 0.000 0.805 117 A HN 0.105 nan 8.150 nan 0.000 0.449 118 N N -0.648 118.092 118.700 0.066 0.000 2.230 118 N HA 0.250 4.987 4.740 -0.004 0.000 0.202 118 N C 1.355 176.716 175.510 -0.248 0.000 1.119 118 N CA 0.741 53.730 53.050 -0.102 0.000 0.851 118 N CB 0.147 38.555 38.487 -0.131 0.000 0.990 118 N HN 0.408 nan 8.380 nan 0.000 0.497 119 A N 1.159 123.946 122.820 -0.055 0.000 2.019 119 A HA -0.125 4.192 4.320 -0.004 0.000 0.219 119 A C 1.885 179.433 177.584 -0.061 0.000 1.164 119 A CA 0.818 52.823 52.037 -0.054 0.000 0.644 119 A CB -0.908 18.105 19.000 0.022 0.000 0.805 119 A HN 0.627 nan 8.150 nan 0.000 0.449 120 W N 1.236 122.533 121.300 -0.006 0.000 2.421 120 W HA -0.123 4.536 4.660 -0.003 0.000 0.270 120 W C 0.821 177.335 176.519 -0.008 0.000 1.233 120 W CA 1.230 58.570 57.345 -0.008 0.000 1.226 120 W CB -0.505 28.950 29.460 -0.008 0.000 1.121 120 W HN 0.510 nan 8.180 nan 0.000 0.579 121 K N 1.375 121.189 120.400 -0.977 0.000 2.699 121 K HA 0.260 4.577 4.320 -0.004 0.000 0.210 121 K C 1.256 177.591 176.600 -0.443 0.000 1.076 121 K CA 0.564 56.322 56.287 -0.881 0.000 1.109 121 K CB -0.039 31.555 32.500 -1.509 0.000 0.862 121 K HN -0.033 nan 8.250 nan 0.000 0.470 122 S N -0.345 115.191 115.700 -0.274 0.000 2.461 122 S HA -0.013 4.455 4.470 -0.004 0.000 0.228 122 S C 0.457 174.995 174.600 -0.104 0.000 1.005 122 S CA 0.115 58.218 58.200 -0.162 0.000 0.942 122 S CB -0.150 62.987 63.200 -0.104 0.000 0.776 122 S HN 0.230 nan 8.310 nan 0.000 0.514 123 T N 2.412 116.912 114.554 -0.090 0.000 2.840 123 T HA 0.575 4.923 4.350 -0.004 0.000 0.287 123 T C -0.641 174.039 174.700 -0.034 0.000 0.991 123 T CA -0.605 61.468 62.100 -0.045 0.000 0.964 123 T CB 1.490 70.339 68.868 -0.033 0.000 0.954 123 T HN 0.175 nan 8.240 nan 0.000 0.438 124 L N 2.741 123.971 121.223 0.010 0.000 2.379 124 L HA 0.772 5.109 4.340 -0.004 0.000 0.269 124 L C -0.029 176.834 176.870 -0.011 0.000 1.084 124 L CA -0.920 53.941 54.840 0.035 0.000 0.802 124 L CB 1.383 43.537 42.059 0.159 0.000 1.175 124 L HN 0.334 nan 8.230 nan 0.000 0.448 125 V N 1.388 121.167 119.914 -0.225 0.000 2.735 125 V HA 0.975 5.093 4.120 -0.004 0.000 0.310 125 V C -0.138 175.346 176.094 -1.016 0.000 1.061 125 V CA 0.168 62.155 62.300 -0.521 0.000 0.913 125 V CB 1.712 33.352 31.823 -0.305 0.000 1.005 125 V HN 0.864 nan 8.190 nan 0.000 0.428 126 G N 4.014 111.738 108.800 -1.794 0.000 2.634 126 G HA2 0.687 4.645 3.960 -0.004 0.000 0.309 126 G HA3 0.687 4.645 3.960 -0.004 0.000 0.309 126 G C -1.601 172.514 174.900 -1.308 0.000 1.299 126 G CA -0.219 43.883 45.100 -1.665 0.000 0.798 126 G HN 1.490 nan 8.290 nan 0.000 0.490 127 H N -1.424 117.241 119.070 -0.675 0.000 2.954 127 H HA 0.756 5.309 4.556 -0.004 0.000 0.361 127 H C -2.024 173.413 175.328 0.183 0.000 1.122 127 H CA -0.962 54.965 56.048 -0.201 0.000 1.217 127 H CB 2.492 32.178 29.762 -0.126 0.000 1.776 127 H HN 0.281 nan 8.280 nan 0.000 0.533 128 D N 2.148 122.797 120.400 0.415 0.000 2.646 128 D HA 0.326 4.963 4.640 -0.004 0.000 0.245 128 D C -0.536 175.861 176.300 0.163 0.000 1.099 128 D CA -0.560 53.598 54.000 0.263 0.000 0.849 128 D CB 2.172 43.166 40.800 0.324 0.000 1.448 128 D HN 0.740 nan 8.370 nan 0.000 0.489 129 T N -0.732 113.834 114.554 0.020 0.000 2.770 129 T HA 0.655 5.002 4.350 -0.004 0.000 0.283 129 T C -0.367 174.334 174.700 0.001 0.000 0.988 129 T CA -0.704 61.458 62.100 0.102 0.000 0.957 129 T CB 0.203 69.160 68.868 0.148 0.000 0.930 129 T HN 0.044 nan 8.240 nan 0.000 0.443 130 F N 1.507 121.632 119.950 0.292 0.000 2.421 130 F HA 0.646 5.172 4.527 -0.002 0.000 0.337 130 F C 1.050 177.170 175.800 0.534 0.000 1.105 130 F CA -0.546 57.691 58.000 0.394 0.000 1.049 130 F CB 2.264 41.482 39.000 0.364 0.000 1.139 130 F HN 0.574 nan 8.300 nan 0.000 0.479 131 T N 1.533 116.533 114.554 0.743 0.000 2.916 131 T HA 0.263 4.611 4.350 -0.004 0.000 0.292 131 T C 0.630 175.592 174.700 0.437 0.000 1.064 131 T CA -0.893 61.558 62.100 0.584 0.000 1.011 131 T CB 1.953 71.020 68.868 0.332 0.000 1.152 131 T HN 0.510 nan 8.240 nan 0.000 0.510 132 K N 0.424 120.868 120.400 0.073 0.000 2.487 132 K HA 0.285 4.603 4.320 -0.004 0.000 0.192 132 K C 0.038 176.699 176.600 0.101 0.000 1.027 132 K CA 0.273 56.447 56.287 -0.187 0.000 1.054 132 K CB 0.312 32.563 32.500 -0.415 0.000 0.824 132 K HN 0.166 nan 8.250 nan 0.000 0.510 133 V N 1.251 121.258 119.914 0.154 0.000 2.914 133 V HA 0.175 4.293 4.120 -0.004 0.000 0.314 133 V C -0.318 175.724 176.094 -0.087 0.000 1.084 133 V CA -1.194 61.116 62.300 0.017 0.000 0.963 133 V CB 2.166 33.976 31.823 -0.022 0.000 1.025 133 V HN 0.034 nan 8.190 nan 0.000 0.432 134 K N 2.675 122.820 120.400 -0.425 0.000 2.355 134 K HA 0.323 4.641 4.320 -0.004 0.000 0.270 134 K C -2.132 174.390 176.600 -0.131 0.000 1.003 134 K CA -1.006 55.025 56.287 -0.428 0.000 0.957 134 K CB 0.141 32.330 32.500 -0.519 0.000 0.939 134 K HN 0.449 nan 8.250 nan 0.000 0.482 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 135 P CB 0.000 31.713 31.700 0.022 0.000 0.726