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 1ueg_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVNVYSXXXX XXNLSRHDML AWINESLQLN LTKIEQLCSG AAYCQFMDML DATA SEQUENCE FPGSIALKKV KFQAKLEHEY IQNFKILQAG FKRMGVDKII PVDKLVKGKF DATA SEQUENCE QDNFEFVQWF KKFFDANYDG KXXXXVAAR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.632 177.584 0.080 0.000 1.274 2 A CA 0.000 52.126 52.037 0.148 0.000 0.836 2 A CB 0.000 19.037 19.000 0.061 0.000 0.831 3 V N 4.213 124.156 119.914 0.048 0.000 2.389 3 V HA 0.224 4.343 4.120 -0.002 0.000 0.264 3 V C 0.303 176.403 176.094 0.010 0.000 1.049 3 V CA -0.695 61.603 62.300 -0.003 0.000 0.932 3 V CB 0.742 32.522 31.823 -0.072 0.000 1.011 3 V HN 0.791 nan 8.190 nan 0.000 0.475 4 N N 3.309 122.011 118.700 0.003 0.000 2.530 4 N HA 0.482 5.220 4.740 -0.002 0.000 0.277 4 N C -0.571 174.785 175.510 -0.258 0.000 1.168 4 N CA -0.162 52.830 53.050 -0.096 0.000 0.979 4 N CB 2.193 40.605 38.487 -0.125 0.000 1.141 4 N HN 0.392 nan 8.380 nan 0.000 0.459 5 V N 2.136 121.814 119.914 -0.394 0.000 2.823 5 V HA 0.473 4.592 4.120 -0.002 0.000 0.312 5 V C -1.022 174.800 176.094 -0.454 0.000 1.072 5 V CA -0.646 61.416 62.300 -0.397 0.000 0.937 5 V CB 1.311 32.862 31.823 -0.454 0.000 1.013 5 V HN 0.506 nan 8.190 nan 0.000 0.430 6 Y N 0.798 121.201 120.300 0.171 0.000 2.598 6 Y HA 0.646 5.195 4.550 -0.002 0.000 0.340 6 Y C 0.788 176.792 175.900 0.173 0.000 1.038 6 Y CA -0.006 58.215 58.100 0.202 0.000 1.100 6 Y CB 1.807 40.324 38.460 0.095 0.000 1.281 6 Y HN 0.934 nan 8.280 nan 0.000 0.488 15 L N 0.693 121.886 121.223 -0.049 0.000 2.370 15 L HA 0.673 5.012 4.340 -0.002 0.000 0.266 15 L C 0.138 177.104 176.870 0.159 0.000 1.002 15 L CA -0.635 54.223 54.840 0.031 0.000 0.818 15 L CB 1.944 44.009 42.059 0.010 0.000 1.325 15 L HN 0.733 nan 8.230 nan 0.000 0.418 16 S N 1.185 117.006 115.700 0.201 0.000 2.584 16 S HA 0.202 4.671 4.470 -0.002 0.000 0.270 16 S C 1.239 176.089 174.600 0.417 0.000 1.346 16 S CA 0.042 58.423 58.200 0.302 0.000 1.018 16 S CB 0.581 63.917 63.200 0.227 0.000 0.899 16 S HN 0.741 nan 8.310 nan 0.000 0.542 17 R N 0.727 121.496 120.500 0.448 0.000 2.105 17 R HA -0.180 4.159 4.340 -0.002 0.000 0.239 17 R C 1.428 177.819 176.300 0.152 0.000 1.135 17 R CA 2.107 58.342 56.100 0.223 0.000 0.967 17 R CB -1.036 29.164 30.300 -0.167 0.000 0.861 17 R HN 0.824 nan 8.270 nan 0.000 0.442 18 H N 0.658 119.803 119.070 0.125 0.000 2.357 18 H HA -0.007 4.548 4.556 -0.002 0.000 0.301 18 H C 1.455 176.859 175.328 0.126 0.000 1.082 18 H CA 1.741 57.849 56.048 0.100 0.000 1.342 18 H CB -0.119 29.684 29.762 0.069 0.000 1.389 18 H HN 0.331 nan 8.280 nan 0.000 0.511 19 D N -0.226 120.337 120.400 0.272 0.000 2.149 19 D HA -0.108 4.531 4.640 -0.002 0.000 0.201 19 D C 2.130 178.582 176.300 0.254 0.000 0.972 19 D CA 0.588 54.719 54.000 0.219 0.000 0.835 19 D CB -0.175 40.725 40.800 0.166 0.000 0.966 19 D HN 0.210 nan 8.370 nan 0.000 0.476 20 M N 0.622 120.387 119.600 0.274 0.000 2.065 20 M HA -0.098 4.381 4.480 -0.002 0.000 0.259 20 M C 1.979 178.477 176.300 0.329 0.000 1.069 20 M CA 1.319 56.811 55.300 0.321 0.000 1.110 20 M CB -0.645 32.188 32.600 0.389 0.000 1.328 20 M HN -0.060 nan 8.290 nan 0.000 0.405 21 L N -0.541 120.824 121.223 0.236 0.000 2.042 21 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 21 L C 2.491 179.446 176.870 0.141 0.000 1.076 21 L CA 1.335 56.270 54.840 0.158 0.000 0.749 21 L CB -1.088 41.019 42.059 0.080 0.000 0.893 21 L HN 0.467 nan 8.230 nan 0.000 0.432 22 A N -0.589 122.327 122.820 0.161 0.000 1.883 22 A HA -0.300 4.018 4.320 -0.002 0.000 0.217 22 A C 1.974 179.647 177.584 0.147 0.000 1.186 22 A CA 1.871 53.989 52.037 0.135 0.000 0.624 22 A CB -1.192 17.899 19.000 0.151 0.000 0.822 22 A HN 0.634 nan 8.150 nan 0.000 0.444 23 W N 0.598 121.927 121.300 0.049 0.000 2.335 23 W HA -0.196 4.461 4.660 -0.004 0.000 0.311 23 W C 1.842 178.392 176.519 0.051 0.000 1.213 23 W CA 2.041 59.404 57.345 0.030 0.000 1.274 23 W CB -0.404 29.062 29.460 0.009 0.000 1.148 23 W HN 0.312 nan 8.180 nan 0.000 0.498 24 I N 0.909 121.491 120.570 0.021 0.000 2.179 24 I HA -0.392 3.777 4.170 -0.002 0.000 0.242 24 I C 2.315 178.326 176.117 -0.178 0.000 1.088 24 I CA 1.619 62.860 61.300 -0.099 0.000 1.357 24 I CB -0.799 37.280 38.000 0.132 0.000 1.051 24 I HN 0.052 nan 8.210 nan 0.000 0.409 25 N N 0.733 119.376 118.700 -0.095 0.000 2.069 25 N HA -0.201 4.538 4.740 -0.002 0.000 0.191 25 N C 1.764 177.185 175.510 -0.148 0.000 1.031 25 N CA 1.485 54.469 53.050 -0.109 0.000 0.852 25 N CB -0.298 38.158 38.487 -0.050 0.000 1.018 25 N HN 0.452 nan 8.380 nan 0.000 0.423 26 E N 0.520 120.633 120.200 -0.144 0.000 2.031 26 E HA -0.072 4.277 4.350 -0.002 0.000 0.193 26 E C 2.069 178.532 176.600 -0.228 0.000 0.994 26 E CA 1.152 57.463 56.400 -0.147 0.000 0.800 26 E CB -0.037 29.603 29.700 -0.101 0.000 0.752 26 E HN 0.228 nan 8.360 nan 0.000 0.447 27 S N 0.900 116.365 115.700 -0.391 0.000 2.365 27 S HA -0.138 4.331 4.470 -0.002 0.000 0.225 27 S C 1.785 176.175 174.600 -0.350 0.000 1.039 27 S CA 1.039 58.971 58.200 -0.446 0.000 1.033 27 S CB -0.100 62.629 63.200 -0.786 0.000 0.887 27 S HN 0.206 nan 8.310 nan 0.000 0.447 28 L N 0.652 121.640 121.223 -0.393 0.000 2.667 28 L HA 0.248 4.587 4.340 -0.002 0.000 0.232 28 L C -0.114 176.595 176.870 -0.269 0.000 1.138 28 L CA -0.009 54.594 54.840 -0.395 0.000 0.921 28 L CB -0.334 41.381 42.059 -0.574 0.000 1.180 28 L HN 0.256 nan 8.230 nan 0.000 0.487 29 Q N 0.721 120.394 119.800 -0.212 0.000 2.452 29 Q HA -0.178 4.161 4.340 -0.002 0.000 0.318 29 Q C -0.575 175.334 176.000 -0.151 0.000 1.386 29 Q CA 0.495 56.205 55.803 -0.155 0.000 0.872 29 Q CB -1.562 27.094 28.738 -0.136 0.000 1.151 29 Q HN 0.489 nan 8.270 nan 0.000 0.417 30 L N -0.319 120.813 121.223 -0.152 0.000 2.299 30 L HA 0.525 4.864 4.340 -0.002 0.000 0.268 30 L C 0.824 177.639 176.870 -0.092 0.000 1.012 30 L CA -1.035 53.727 54.840 -0.131 0.000 0.816 30 L CB 1.006 42.973 42.059 -0.154 0.000 1.355 30 L HN 0.118 nan 8.230 nan 0.000 0.457 31 N N 1.210 119.865 118.700 -0.075 0.000 2.622 31 N HA 0.322 5.061 4.740 -0.002 0.000 0.304 31 N C -0.834 174.651 175.510 -0.042 0.000 1.844 31 N CA -0.112 52.907 53.050 -0.051 0.000 0.886 31 N CB 0.793 39.253 38.487 -0.044 0.000 1.366 31 N HN 0.345 nan 8.380 nan 0.000 0.491 32 L N 0.412 121.608 121.223 -0.045 0.000 2.464 32 L HA 0.211 4.550 4.340 -0.002 0.000 0.264 32 L C 1.759 178.617 176.870 -0.020 0.000 1.199 32 L CA 0.313 55.132 54.840 -0.035 0.000 0.818 32 L CB 0.525 42.561 42.059 -0.039 0.000 1.102 32 L HN 0.208 nan 8.230 nan 0.000 0.473 33 T N -2.998 111.547 114.554 -0.016 0.000 3.043 33 T HA 0.293 4.641 4.350 -0.002 0.000 0.272 33 T C 0.296 174.985 174.700 -0.019 0.000 0.990 33 T CA -0.277 61.813 62.100 -0.017 0.000 0.897 33 T CB 0.346 69.204 68.868 -0.016 0.000 1.111 33 T HN 0.487 nan 8.240 nan 0.000 0.529 34 K N 0.205 120.605 120.400 -0.000 0.000 2.546 34 K HA 0.487 4.806 4.320 -0.002 0.000 0.264 34 K C 0.071 176.708 176.600 0.062 0.000 0.937 34 K CA -0.924 55.380 56.287 0.027 0.000 0.833 34 K CB 1.998 34.518 32.500 0.033 0.000 1.378 34 K HN -0.234 nan 8.250 nan 0.000 0.432 35 I N 2.208 122.849 120.570 0.120 0.000 2.361 35 I HA -0.227 3.942 4.170 -0.002 0.000 0.251 35 I C 1.926 178.093 176.117 0.084 0.000 1.133 35 I CA 1.614 62.978 61.300 0.106 0.000 1.413 35 I CB -0.680 37.331 38.000 0.018 0.000 1.073 35 I HN 0.706 nan 8.210 nan 0.000 0.424 36 E N 0.735 121.002 120.200 0.113 0.000 2.347 36 E HA -0.213 4.136 4.350 -0.002 0.000 0.196 36 E C 1.666 178.282 176.600 0.026 0.000 1.008 36 E CA 0.573 57.023 56.400 0.083 0.000 0.852 36 E CB -0.581 29.192 29.700 0.121 0.000 0.783 36 E HN 0.589 nan 8.360 nan 0.000 0.505 37 Q N 0.388 120.190 119.800 0.003 0.000 2.437 37 Q HA 0.058 4.397 4.340 -0.002 0.000 0.210 37 Q C 1.963 177.890 176.000 -0.123 0.000 0.972 37 Q CA 0.422 56.190 55.803 -0.059 0.000 0.903 37 Q CB -0.150 28.560 28.738 -0.047 0.000 0.967 37 Q HN 0.309 nan 8.270 nan 0.000 0.486 38 L N 0.304 121.478 121.223 -0.083 0.000 2.610 38 L HA -0.074 4.265 4.340 -0.002 0.000 0.232 38 L C 2.319 179.147 176.870 -0.069 0.000 1.149 38 L CA -0.026 54.718 54.840 -0.159 0.000 0.872 38 L CB -0.492 41.502 42.059 -0.109 0.000 0.992 38 L HN 0.480 nan 8.230 nan 0.000 0.447 39 C N -2.138 117.122 119.300 -0.066 0.000 2.430 39 C HA -0.063 4.396 4.460 -0.002 0.000 0.288 39 C C 2.898 177.716 174.990 -0.287 0.000 1.448 39 C CA 0.321 59.320 59.018 -0.033 0.000 1.784 39 C CB -1.426 26.265 27.740 -0.082 0.000 1.776 39 C HN 0.625 nan 8.230 nan 0.000 0.547 40 S N 0.102 115.444 115.700 -0.597 0.000 2.527 40 S HA 0.334 4.803 4.470 -0.002 0.000 0.222 40 S C 1.841 176.108 174.600 -0.555 0.000 0.985 40 S CA 1.347 59.063 58.200 -0.807 0.000 0.921 40 S CB -0.826 62.013 63.200 -0.603 0.000 0.772 40 S HN 1.765 nan 8.310 nan 0.000 0.529 41 G N 0.955 109.347 108.800 -0.681 0.000 2.245 41 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.264 41 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.264 41 G C 1.186 175.738 174.900 -0.580 0.000 0.985 41 G CA 0.519 44.951 45.100 -1.114 0.000 0.625 41 G HN 1.256 nan 8.290 nan 0.000 0.536 42 A N 0.669 123.221 122.820 -0.447 0.000 1.858 42 A HA 0.332 4.651 4.320 -0.002 0.000 0.216 42 A C 2.918 180.376 177.584 -0.210 0.000 1.190 42 A CA 3.175 55.002 52.037 -0.350 0.000 0.617 42 A CB -1.092 17.759 19.000 -0.248 0.000 0.827 42 A HN 1.836 nan 8.150 nan 0.000 0.443 43 A N -1.345 121.303 122.820 -0.287 0.000 1.908 43 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 43 A C 2.069 179.497 177.584 -0.259 0.000 1.181 43 A CA 1.769 53.594 52.037 -0.353 0.000 0.627 43 A CB -0.875 17.846 19.000 -0.464 0.000 0.818 43 A HN 0.591 nan 8.150 nan 0.000 0.445 44 Y N -0.614 119.624 120.300 -0.103 0.000 2.274 44 Y HA -0.211 4.338 4.550 -0.002 0.000 0.290 44 Y C 2.817 178.828 175.900 0.186 0.000 1.145 44 Y CA 0.433 58.504 58.100 -0.049 0.000 1.203 44 Y CB -1.302 37.086 38.460 -0.119 0.000 0.984 44 Y HN 0.386 nan 8.280 nan 0.000 0.533 45 C N -0.606 118.792 119.300 0.163 0.000 2.440 45 C HA -0.175 4.284 4.460 -0.002 0.000 0.278 45 C C 2.718 177.855 174.990 0.246 0.000 1.295 45 C CA 0.862 59.970 59.018 0.150 0.000 1.738 45 C CB -0.884 26.814 27.740 -0.069 0.000 1.987 45 C HN 0.564 nan 8.230 nan 0.000 0.492 46 Q N -0.540 119.371 119.800 0.186 0.000 2.046 46 Q HA -0.118 4.221 4.340 -0.002 0.000 0.200 46 Q C 2.045 178.189 176.000 0.241 0.000 0.975 46 Q CA 1.538 57.433 55.803 0.154 0.000 0.836 46 Q CB -0.313 28.401 28.738 -0.041 0.000 0.896 46 Q HN 0.729 nan 8.270 nan 0.000 0.428 47 F N 0.246 120.403 119.950 0.346 0.000 2.126 47 F HA -0.293 4.232 4.527 -0.003 0.000 0.299 47 F C 2.543 178.791 175.800 0.747 0.000 1.096 47 F CA 0.916 59.246 58.000 0.550 0.000 1.255 47 F CB -0.147 39.308 39.000 0.758 0.000 0.997 47 F HN 0.168 nan 8.300 nan 0.000 0.479 48 M N 0.866 121.052 119.600 0.976 0.000 2.086 48 M HA -0.240 4.239 4.480 -0.002 0.000 0.261 48 M C 1.645 178.332 176.300 0.644 0.000 1.067 48 M CA 1.944 57.767 55.300 0.872 0.000 1.116 48 M CB -0.632 32.431 32.600 0.773 0.000 1.348 48 M HN 0.040 nan 8.290 nan 0.000 0.407 49 D N -0.863 119.825 120.400 0.480 0.000 2.310 49 D HA -0.185 4.454 4.640 -0.002 0.000 0.212 49 D C 1.964 178.461 176.300 0.329 0.000 0.965 49 D CA 1.123 55.338 54.000 0.357 0.000 0.879 49 D CB -0.095 40.867 40.800 0.269 0.000 0.921 49 D HN 0.529 nan 8.370 nan 0.000 0.510 50 M N -0.778 119.060 119.600 0.397 0.000 2.435 50 M HA 0.095 4.573 4.480 -0.002 0.000 0.265 50 M C 1.410 177.918 176.300 0.347 0.000 1.104 50 M CA 0.620 56.154 55.300 0.390 0.000 1.140 50 M CB 0.264 33.156 32.600 0.487 0.000 1.372 50 M HN 0.071 nan 8.290 nan 0.000 0.456 51 L N -0.882 120.507 121.223 0.277 0.000 2.162 51 L HA 0.062 4.401 4.340 -0.002 0.000 0.205 51 L C -0.227 176.269 176.870 -0.624 0.000 1.086 51 L CA 0.524 55.217 54.840 -0.245 0.000 0.778 51 L CB 0.216 42.074 42.059 -0.335 0.000 0.928 51 L HN 0.163 nan 8.230 nan 0.000 0.446 52 F N -0.703 119.350 119.950 0.171 0.000 2.809 52 F HA 0.353 4.880 4.527 -0.000 0.000 0.369 52 F C -2.423 173.462 175.800 0.142 0.000 1.225 52 F CA -2.395 55.683 58.000 0.130 0.000 1.201 52 F CB 0.169 39.256 39.000 0.145 0.000 1.527 52 F HN -0.304 nan 8.300 nan 0.000 0.565 53 P HA 0.140 nan 4.420 nan 0.000 0.258 53 P C 0.983 178.388 177.300 0.175 0.000 1.172 53 P CA 1.464 64.673 63.100 0.182 0.000 0.762 53 P CB 0.567 32.340 31.700 0.120 0.000 0.764 54 G N 2.829 111.730 108.800 0.168 0.000 2.213 54 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.226 54 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.226 54 G C 1.267 176.253 174.900 0.143 0.000 0.992 54 G CA 0.405 45.587 45.100 0.137 0.000 0.632 54 G HN 0.555 nan 8.290 nan 0.000 0.511 55 S N -0.511 115.303 115.700 0.190 0.000 2.481 55 S HA 0.398 4.867 4.470 -0.002 0.000 0.231 55 S C 0.927 175.616 174.600 0.148 0.000 0.996 55 S CA 0.856 59.156 58.200 0.166 0.000 0.942 55 S CB 0.297 63.616 63.200 0.199 0.000 0.768 55 S HN 0.462 nan 8.310 nan 0.000 0.520 56 I N 1.361 122.029 120.570 0.164 0.000 2.569 56 I HA 0.557 4.726 4.170 -0.002 0.000 0.296 56 I C -0.246 175.935 176.117 0.106 0.000 1.028 56 I CA -1.140 60.238 61.300 0.131 0.000 1.082 56 I CB 1.519 39.616 38.000 0.162 0.000 1.264 56 I HN 0.176 nan 8.210 nan 0.000 0.429 57 A N 6.624 129.487 122.820 0.071 0.000 2.478 57 A HA 0.426 4.745 4.320 -0.002 0.000 0.327 57 A C 1.142 178.760 177.584 0.056 0.000 1.431 57 A CA -0.382 51.692 52.037 0.062 0.000 1.014 57 A CB 0.018 19.043 19.000 0.042 0.000 1.143 57 A HN 0.820 nan 8.150 nan 0.000 0.532 58 L N 1.014 122.297 121.223 0.099 0.000 2.043 58 L HA -0.220 4.119 4.340 -0.002 0.000 0.212 58 L C 2.604 179.548 176.870 0.123 0.000 1.075 58 L CA 1.837 56.765 54.840 0.147 0.000 0.752 58 L CB -0.305 41.904 42.059 0.251 0.000 0.891 58 L HN 0.762 nan 8.230 nan 0.000 0.432 59 K N 0.531 120.991 120.400 0.100 0.000 2.160 59 K HA -0.202 4.117 4.320 -0.002 0.000 0.206 59 K C 1.986 178.605 176.600 0.032 0.000 1.047 59 K CA 1.490 57.823 56.287 0.078 0.000 0.930 59 K CB -0.005 32.529 32.500 0.056 0.000 0.720 59 K HN 0.030 nan 8.250 nan 0.000 0.450 60 K N -0.056 120.345 120.400 0.001 0.000 2.243 60 K HA 0.093 4.412 4.320 -0.002 0.000 0.201 60 K C 0.036 176.574 176.600 -0.103 0.000 1.051 60 K CA 0.214 56.481 56.287 -0.034 0.000 0.970 60 K CB -0.052 32.434 32.500 -0.023 0.000 0.755 60 K HN -0.007 nan 8.250 nan 0.000 0.465 61 V N 3.067 122.870 119.914 -0.184 0.000 2.655 61 V HA -0.041 4.078 4.120 -0.002 0.000 0.300 61 V C 0.570 176.393 176.094 -0.452 0.000 1.044 61 V CA 0.240 62.297 62.300 -0.406 0.000 1.095 61 V CB 0.318 31.711 31.823 -0.716 0.000 0.952 61 V HN 0.097 nan 8.190 nan 0.000 0.485 62 K N 4.920 125.096 120.400 -0.373 0.000 2.244 62 K HA 0.291 4.609 4.320 -0.002 0.000 0.263 62 K C 0.173 176.624 176.600 -0.249 0.000 1.103 62 K CA -0.162 55.992 56.287 -0.222 0.000 0.966 62 K CB 0.331 32.756 32.500 -0.126 0.000 1.429 62 K HN 0.507 nan 8.250 nan 0.000 0.434 63 F N 1.097 121.012 119.950 -0.059 0.000 2.333 63 F HA -0.140 4.386 4.527 -0.002 0.000 0.300 63 F C 1.648 177.409 175.800 -0.065 0.000 1.083 63 F CA 1.046 58.999 58.000 -0.077 0.000 1.395 63 F CB 0.248 39.201 39.000 -0.078 0.000 1.056 63 F HN 0.385 nan 8.300 nan 0.000 0.529 64 Q N -0.052 119.814 119.800 0.110 0.000 2.157 64 Q HA 0.389 4.727 4.340 -0.002 0.000 0.229 64 Q C 0.410 176.441 176.000 0.053 0.000 0.827 64 Q CA -0.102 55.741 55.803 0.067 0.000 1.055 64 Q CB -0.208 28.563 28.738 0.055 0.000 1.157 64 Q HN 0.169 nan 8.270 nan 0.000 0.482 65 A N 1.547 124.395 122.820 0.048 0.000 2.565 65 A HA 0.081 4.400 4.320 -0.002 0.000 0.237 65 A C 0.901 178.595 177.584 0.183 0.000 1.053 65 A CA 0.494 52.573 52.037 0.070 0.000 0.755 65 A CB 0.380 19.436 19.000 0.093 0.000 0.980 65 A HN 0.021 nan 8.150 nan 0.000 0.506 66 K N 1.597 122.015 120.400 0.030 0.000 2.464 66 K HA 0.264 4.583 4.320 -0.002 0.000 0.206 66 K C 0.056 176.486 176.600 -0.283 0.000 1.186 66 K CA 0.314 56.610 56.287 0.015 0.000 0.990 66 K CB 0.113 32.618 32.500 0.009 0.000 1.003 66 K HN 0.688 nan 8.250 nan 0.000 0.562 67 L N 1.559 122.529 121.223 -0.421 0.000 2.357 67 L HA 0.246 4.585 4.340 -0.002 0.000 0.273 67 L C 1.817 178.142 176.870 -0.909 0.000 1.080 67 L CA -0.223 54.319 54.840 -0.497 0.000 0.803 67 L CB 1.214 43.090 42.059 -0.305 0.000 1.174 67 L HN 0.104 nan 8.230 nan 0.000 0.443 68 E N 1.179 120.997 120.200 -0.636 0.000 2.077 68 E HA -0.248 4.101 4.350 -0.002 0.000 0.193 68 E C 1.854 178.320 176.600 -0.223 0.000 0.989 68 E CA 1.427 57.525 56.400 -0.503 0.000 0.800 68 E CB 0.088 29.703 29.700 -0.143 0.000 0.746 68 E HN 0.770 nan 8.360 nan 0.000 0.452 69 H N -0.416 118.560 119.070 -0.156 0.000 2.491 69 H HA -0.000 4.555 4.556 -0.002 0.000 0.290 69 H C 1.402 176.705 175.328 -0.041 0.000 1.050 69 H CA 1.169 57.180 56.048 -0.062 0.000 1.309 69 H CB -0.051 29.678 29.762 -0.055 0.000 1.392 69 H HN 0.288 nan 8.280 nan 0.000 0.554 70 E N 0.277 120.061 120.200 -0.693 0.000 2.107 70 E HA -0.104 4.245 4.350 -0.002 0.000 0.191 70 E C 1.729 178.291 176.600 -0.062 0.000 0.982 70 E CA 0.634 56.778 56.400 -0.427 0.000 0.809 70 E CB -0.025 29.416 29.700 -0.432 0.000 0.756 70 E HN 0.408 nan 8.360 nan 0.000 0.459 71 Y N 0.709 120.939 120.300 -0.117 0.000 2.181 71 Y HA -0.170 4.379 4.550 -0.002 0.000 0.288 71 Y C 2.146 178.099 175.900 0.088 0.000 1.146 71 Y CA 0.506 58.592 58.100 -0.025 0.000 1.164 71 Y CB -0.712 37.791 38.460 0.073 0.000 0.982 71 Y HN 0.066 nan 8.280 nan 0.000 0.515 72 I N -0.211 120.519 120.570 0.267 0.000 2.226 72 I HA -0.343 3.826 4.170 -0.002 0.000 0.245 72 I C 2.326 178.532 176.117 0.149 0.000 1.100 72 I CA 1.365 62.804 61.300 0.231 0.000 1.374 72 I CB -0.504 37.578 38.000 0.137 0.000 1.057 72 I HN 0.258 nan 8.210 nan 0.000 0.413 73 Q N 0.533 120.374 119.800 0.067 0.000 2.096 73 Q HA -0.213 4.126 4.340 -0.002 0.000 0.204 73 Q C 2.056 178.043 176.000 -0.021 0.000 0.982 73 Q CA 1.568 57.383 55.803 0.020 0.000 0.850 73 Q CB -0.120 28.611 28.738 -0.011 0.000 0.901 73 Q HN 0.488 nan 8.270 nan 0.000 0.422 74 N N -0.017 118.637 118.700 -0.076 0.000 2.120 74 N HA -0.137 4.602 4.740 -0.002 0.000 0.188 74 N C 1.436 176.827 175.510 -0.197 0.000 1.024 74 N CA 1.141 54.071 53.050 -0.202 0.000 0.852 74 N CB -0.343 37.940 38.487 -0.341 0.000 1.003 74 N HN 0.163 nan 8.380 nan 0.000 0.424 75 F N 1.583 121.496 119.950 -0.061 0.000 2.216 75 F HA -0.054 4.471 4.527 -0.002 0.000 0.300 75 F C 2.124 177.855 175.800 -0.115 0.000 1.085 75 F CA 0.999 58.941 58.000 -0.096 0.000 1.326 75 F CB -0.141 38.795 39.000 -0.106 0.000 1.027 75 F HN 0.008 nan 8.300 nan 0.000 0.497 76 K N 0.119 120.574 120.400 0.092 0.000 2.097 76 K HA -0.114 4.205 4.320 -0.002 0.000 0.205 76 K C 2.009 178.604 176.600 -0.008 0.000 1.050 76 K CA 1.391 57.696 56.287 0.030 0.000 0.938 76 K CB -0.294 32.223 32.500 0.028 0.000 0.718 76 K HN 0.249 nan 8.250 nan 0.000 0.442 77 I N 0.752 121.306 120.570 -0.027 0.000 2.315 77 I HA -0.247 3.922 4.170 -0.002 0.000 0.248 77 I C 2.221 178.307 176.117 -0.053 0.000 1.117 77 I CA 0.586 61.864 61.300 -0.037 0.000 1.404 77 I CB -0.161 37.803 38.000 -0.059 0.000 1.071 77 I HN 0.114 nan 8.210 nan 0.000 0.419 78 L N 0.789 121.955 121.223 -0.096 0.000 2.005 78 L HA -0.233 4.106 4.340 -0.002 0.000 0.207 78 L C 2.527 179.168 176.870 -0.381 0.000 1.072 78 L CA 1.909 56.628 54.840 -0.202 0.000 0.744 78 L CB -0.787 41.155 42.059 -0.196 0.000 0.895 78 L HN 0.145 nan 8.230 nan 0.000 0.433 79 Q N -0.323 119.320 119.800 -0.263 0.000 2.135 79 Q HA -0.159 4.180 4.340 -0.002 0.000 0.204 79 Q C 2.098 178.092 176.000 -0.011 0.000 0.981 79 Q CA 2.062 57.770 55.803 -0.158 0.000 0.856 79 Q CB -0.422 28.288 28.738 -0.047 0.000 0.902 79 Q HN 0.620 nan 8.270 nan 0.000 0.425 80 A N -0.643 122.170 122.820 -0.011 0.000 1.969 80 A HA -0.003 4.316 4.320 -0.002 0.000 0.218 80 A C 2.226 179.846 177.584 0.060 0.000 1.169 80 A CA 1.445 53.500 52.037 0.029 0.000 0.635 80 A CB -1.107 17.905 19.000 0.019 0.000 0.810 80 A HN 0.533 nan 8.150 nan 0.000 0.445 81 G N -1.394 107.441 108.800 0.058 0.000 2.403 81 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.216 81 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.216 81 G C 1.494 176.527 174.900 0.222 0.000 1.154 81 G CA 0.765 45.938 45.100 0.122 0.000 0.784 81 G HN 0.509 nan 8.290 nan 0.000 0.538 82 F N 0.810 120.781 119.950 0.035 0.000 2.075 82 F HA -0.079 4.447 4.527 -0.002 0.000 0.297 82 F C 2.823 178.603 175.800 -0.032 0.000 1.113 82 F CA 1.371 59.368 58.000 -0.006 0.000 1.218 82 F CB -0.045 38.957 39.000 0.003 0.000 0.984 82 F HN 0.098 nan 8.300 nan 0.000 0.472 83 K N 0.758 121.280 120.400 0.203 0.000 2.044 83 K HA -0.224 4.095 4.320 -0.002 0.000 0.210 83 K C 2.100 178.732 176.600 0.053 0.000 1.049 83 K CA 1.484 57.831 56.287 0.099 0.000 0.927 83 K CB -0.137 32.409 32.500 0.077 0.000 0.713 83 K HN 0.133 nan 8.250 nan 0.000 0.443 84 R N -0.505 120.025 120.500 0.050 0.000 2.105 84 R HA -0.083 4.255 4.340 -0.002 0.000 0.239 84 R C 1.837 178.123 176.300 -0.023 0.000 1.135 84 R CA 1.358 57.470 56.100 0.020 0.000 0.967 84 R CB -0.121 30.197 30.300 0.029 0.000 0.861 84 R HN 0.268 nan 8.270 nan 0.000 0.442 85 M N -0.672 118.882 119.600 -0.076 0.000 2.494 85 M HA 0.179 4.658 4.480 -0.002 0.000 0.232 85 M C 0.852 177.075 176.300 -0.129 0.000 1.137 85 M CA 0.367 55.545 55.300 -0.203 0.000 1.012 85 M CB 0.104 32.352 32.600 -0.586 0.000 1.567 85 M HN 0.413 nan 8.290 nan 0.000 0.486 86 G N 1.000 109.770 108.800 -0.051 0.000 2.160 86 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.251 86 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.251 86 G C 0.021 174.897 174.900 -0.040 0.000 1.008 86 G CA 0.051 45.136 45.100 -0.025 0.000 0.724 86 G HN 0.355 nan 8.290 nan 0.000 0.514 87 V N 1.612 121.475 119.914 -0.086 0.000 2.432 87 V HA 0.366 4.484 4.120 -0.002 0.000 0.271 87 V C 1.182 177.184 176.094 -0.153 0.000 1.046 87 V CA 0.384 62.555 62.300 -0.216 0.000 0.945 87 V CB 1.474 32.929 31.823 -0.612 0.000 0.992 87 V HN 0.495 nan 8.190 nan 0.000 0.471 88 D N 2.704 123.035 120.400 -0.115 0.000 2.339 88 D HA 0.003 4.641 4.640 -0.002 0.000 0.217 88 D C 0.736 176.998 176.300 -0.064 0.000 1.050 88 D CA -0.394 53.587 54.000 -0.032 0.000 0.856 88 D CB 0.103 40.938 40.800 0.057 0.000 0.922 88 D HN 0.361 nan 8.370 nan 0.000 0.518 89 K N 1.269 121.547 120.400 -0.202 0.000 2.436 89 K HA 0.132 4.450 4.320 -0.002 0.000 0.282 89 K C -0.456 176.073 176.600 -0.119 0.000 1.044 89 K CA -0.114 55.992 56.287 -0.301 0.000 1.028 89 K CB -0.053 31.999 32.500 -0.746 0.000 0.919 89 K HN 0.087 nan 8.250 nan 0.000 0.474 90 I N 6.902 127.401 120.570 -0.118 0.000 2.337 90 I HA 0.162 4.331 4.170 -0.002 0.000 0.291 90 I C 0.179 176.232 176.117 -0.106 0.000 1.046 90 I CA -0.285 60.976 61.300 -0.065 0.000 1.324 90 I CB 0.484 38.449 38.000 -0.060 0.000 1.409 90 I HN 0.494 nan 8.210 nan 0.000 0.494 91 I N 9.259 129.769 120.570 -0.100 0.000 2.452 91 I HA 0.134 4.303 4.170 -0.002 0.000 0.287 91 I C -1.579 174.312 176.117 -0.376 0.000 1.079 91 I CA -1.488 59.642 61.300 -0.283 0.000 1.387 91 I CB 0.337 38.128 38.000 -0.347 0.000 1.404 91 I HN 0.417 nan 8.210 nan 0.000 0.522 92 P HA 0.062 nan 4.420 nan 0.000 0.230 92 P C 1.022 178.036 177.300 -0.476 0.000 1.791 92 P CA -0.019 62.877 63.100 -0.341 0.000 1.020 92 P CB 0.364 31.918 31.700 -0.243 0.000 1.977 93 V N 1.662 121.278 119.914 -0.496 0.000 2.252 93 V HA -0.269 3.850 4.120 -0.002 0.000 0.249 93 V C 1.998 177.875 176.094 -0.362 0.000 1.056 93 V CA 2.307 64.256 62.300 -0.586 0.000 1.022 93 V CB -1.043 30.549 31.823 -0.386 0.000 0.641 93 V HN 0.266 nan 8.190 nan 0.000 0.445 94 D N -0.641 119.635 120.400 -0.208 0.000 2.182 94 D HA -0.128 4.511 4.640 -0.002 0.000 0.201 94 D C 2.266 178.505 176.300 -0.101 0.000 0.986 94 D CA 0.880 54.811 54.000 -0.115 0.000 0.847 94 D CB -0.129 40.625 40.800 -0.076 0.000 0.942 94 D HN 0.248 nan 8.370 nan 0.000 0.467 95 K N -0.108 120.210 120.400 -0.137 0.000 2.137 95 K HA 0.084 4.402 4.320 -0.002 0.000 0.202 95 K C 2.205 178.748 176.600 -0.097 0.000 1.052 95 K CA 0.234 56.465 56.287 -0.094 0.000 0.961 95 K CB -0.253 32.194 32.500 -0.088 0.000 0.741 95 K HN 0.254 nan 8.250 nan 0.000 0.452 96 L N 1.192 122.294 121.223 -0.202 0.000 2.056 96 L HA -0.134 4.205 4.340 -0.002 0.000 0.207 96 L C 2.319 179.168 176.870 -0.034 0.000 1.078 96 L CA 1.032 55.768 54.840 -0.174 0.000 0.749 96 L CB -0.901 40.891 42.059 -0.445 0.000 0.901 96 L HN -0.060 nan 8.230 nan 0.000 0.433 97 V N -3.160 116.722 119.914 -0.053 0.000 3.078 97 V HA -0.133 3.986 4.120 -0.002 0.000 0.265 97 V C 2.188 178.397 176.094 0.192 0.000 1.122 97 V CA 1.153 63.554 62.300 0.169 0.000 1.141 97 V CB -0.785 31.175 31.823 0.228 0.000 0.735 97 V HN 0.343 nan 8.190 nan 0.000 0.498 98 K N 1.516 121.971 120.400 0.091 0.000 2.365 98 K HA 0.157 4.476 4.320 -0.002 0.000 0.199 98 K C 1.654 178.317 176.600 0.105 0.000 1.045 98 K CA 0.836 57.178 56.287 0.091 0.000 0.962 98 K CB -0.690 31.840 32.500 0.049 0.000 0.759 98 K HN 0.998 nan 8.250 nan 0.000 0.469 99 G N 2.370 111.228 108.800 0.098 0.000 2.182 99 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.248 99 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.248 99 G C -0.298 174.658 174.900 0.093 0.000 1.042 99 G CA 0.037 45.192 45.100 0.093 0.000 0.775 99 G HN 0.102 nan 8.290 nan 0.000 0.501 100 K N -0.789 119.665 120.400 0.089 0.000 2.118 100 K HA 0.604 4.923 4.320 -0.002 0.000 0.254 100 K C 0.836 177.523 176.600 0.144 0.000 0.961 100 K CA -1.280 55.077 56.287 0.117 0.000 0.876 100 K CB 1.137 33.696 32.500 0.098 0.000 1.077 100 K HN 0.077 nan 8.250 nan 0.000 0.440 101 F N 1.946 121.926 119.950 0.051 0.000 2.039 101 F HA -0.277 4.249 4.527 -0.002 0.000 0.294 101 F C 2.555 178.429 175.800 0.123 0.000 1.130 101 F CA 1.890 59.924 58.000 0.056 0.000 1.189 101 F CB -0.062 38.937 39.000 -0.002 0.000 0.983 101 F HN 0.617 nan 8.300 nan 0.000 0.471 102 Q N 1.147 121.041 119.800 0.157 0.000 2.047 102 Q HA -0.287 4.052 4.340 -0.002 0.000 0.211 102 Q C 1.899 177.930 176.000 0.052 0.000 1.005 102 Q CA 2.719 58.595 55.803 0.122 0.000 0.866 102 Q CB -0.924 27.924 28.738 0.182 0.000 0.938 102 Q HN 0.556 nan 8.270 nan 0.000 0.414 103 D N -0.581 119.851 120.400 0.054 0.000 2.104 103 D HA -0.168 4.470 4.640 -0.002 0.000 0.194 103 D C 1.630 177.976 176.300 0.077 0.000 0.994 103 D CA 1.311 55.340 54.000 0.048 0.000 0.830 103 D CB -0.361 40.449 40.800 0.016 0.000 0.959 103 D HN 0.406 nan 8.370 nan 0.000 0.452 104 N N 0.190 118.923 118.700 0.055 0.000 2.223 104 N HA -0.122 4.617 4.740 -0.002 0.000 0.185 104 N C 1.779 177.398 175.510 0.181 0.000 1.016 104 N CA 0.440 53.567 53.050 0.129 0.000 0.863 104 N CB -0.312 38.225 38.487 0.084 0.000 0.983 104 N HN 0.247 nan 8.380 nan 0.000 0.429 105 F N 1.847 121.645 119.950 -0.252 0.000 2.187 105 F HA -0.080 4.445 4.527 -0.002 0.000 0.295 105 F C 2.615 178.396 175.800 -0.033 0.000 1.091 105 F CA 0.675 58.518 58.000 -0.261 0.000 1.308 105 F CB 0.172 38.765 39.000 -0.679 0.000 1.030 105 F HN 0.024 nan 8.300 nan 0.000 0.487 106 E N -0.068 120.143 120.200 0.018 0.000 2.085 106 E HA -0.313 4.036 4.350 -0.002 0.000 0.194 106 E C 2.066 178.718 176.600 0.087 0.000 0.994 106 E CA 1.708 58.111 56.400 0.006 0.000 0.801 106 E CB -0.371 29.363 29.700 0.056 0.000 0.743 106 E HN 0.500 nan 8.360 nan 0.000 0.453 107 F N 0.260 120.228 119.950 0.030 0.000 2.163 107 F HA -0.110 4.416 4.527 -0.001 0.000 0.297 107 F C 2.176 178.117 175.800 0.234 0.000 1.094 107 F CA 1.118 59.173 58.000 0.090 0.000 1.290 107 F CB -0.402 38.606 39.000 0.014 0.000 1.017 107 F HN -0.070 nan 8.300 nan 0.000 0.483 108 V N 0.838 120.935 119.914 0.305 0.000 2.332 108 V HA -0.304 3.815 4.120 -0.002 0.000 0.248 108 V C 2.306 178.476 176.094 0.126 0.000 1.055 108 V CA 2.299 64.801 62.300 0.335 0.000 1.038 108 V CB -0.419 31.643 31.823 0.399 0.000 0.651 108 V HN 0.444 nan 8.190 nan 0.000 0.450 109 Q N -1.463 118.297 119.800 -0.066 0.000 2.084 109 Q HA -0.278 4.061 4.340 -0.002 0.000 0.202 109 Q C 1.898 177.843 176.000 -0.092 0.000 0.978 109 Q CA 2.416 58.128 55.803 -0.152 0.000 0.844 109 Q CB -0.460 28.116 28.738 -0.270 0.000 0.898 109 Q HN 0.900 nan 8.270 nan 0.000 0.426 110 W N 0.728 121.891 121.300 -0.228 0.000 2.333 110 W HA -0.265 4.395 4.660 -0.000 0.000 0.316 110 W C 2.017 178.402 176.519 -0.224 0.000 1.215 110 W CA 1.639 58.821 57.345 -0.272 0.000 1.278 110 W CB -0.696 28.516 29.460 -0.414 0.000 1.154 110 W HN 0.115 nan 8.180 nan 0.000 0.486 111 F N 1.930 121.764 119.950 -0.192 0.000 2.202 111 F HA -0.205 4.320 4.527 -0.002 0.000 0.301 111 F C 2.391 178.102 175.800 -0.147 0.000 1.082 111 F CA 2.419 60.319 58.000 -0.167 0.000 1.313 111 F CB -0.667 38.370 39.000 0.062 0.000 1.024 111 F HN -0.133 nan 8.300 nan 0.000 0.495 112 K N 0.907 121.306 120.400 -0.003 0.000 2.057 112 K HA -0.163 4.156 4.320 -0.002 0.000 0.206 112 K C 1.903 178.294 176.600 -0.349 0.000 1.050 112 K CA 1.790 57.919 56.287 -0.263 0.000 0.935 112 K CB -0.336 31.904 32.500 -0.434 0.000 0.715 112 K HN 0.217 nan 8.250 nan 0.000 0.439 113 K N -0.557 119.609 120.400 -0.390 0.000 2.057 113 K HA -0.122 4.197 4.320 -0.002 0.000 0.207 113 K C 2.126 178.446 176.600 -0.468 0.000 1.049 113 K CA 1.636 57.683 56.287 -0.401 0.000 0.931 113 K CB -0.415 31.844 32.500 -0.401 0.000 0.714 113 K HN 0.208 nan 8.250 nan 0.000 0.440 114 F N 1.057 120.481 119.950 -0.876 0.000 2.095 114 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 114 F C 2.065 177.528 175.800 -0.561 0.000 1.104 114 F CA 1.319 58.762 58.000 -0.927 0.000 1.232 114 F CB -0.304 37.739 39.000 -1.596 0.000 0.987 114 F HN -0.042 nan 8.300 nan 0.000 0.475 115 F N 1.622 121.106 119.950 -0.777 0.000 2.102 115 F HA -0.195 4.330 4.527 -0.003 0.000 0.298 115 F C 2.189 177.756 175.800 -0.389 0.000 1.105 115 F CA 2.104 59.753 58.000 -0.586 0.000 1.239 115 F CB -0.762 38.091 39.000 -0.244 0.000 0.991 115 F HN -0.055 nan 8.300 nan 0.000 0.474 116 D N 0.353 120.682 120.400 -0.119 0.000 2.182 116 D HA -0.152 4.486 4.640 -0.002 0.000 0.201 116 D C 2.235 178.391 176.300 -0.239 0.000 0.986 116 D CA 1.339 55.270 54.000 -0.115 0.000 0.847 116 D CB -0.481 40.227 40.800 -0.153 0.000 0.942 116 D HN 0.404 nan 8.370 nan 0.000 0.467 117 A N 0.120 122.729 122.820 -0.350 0.000 2.067 117 A HA -0.056 4.263 4.320 -0.002 0.000 0.217 117 A C 1.613 178.971 177.584 -0.376 0.000 1.156 117 A CA 0.946 52.787 52.037 -0.327 0.000 0.683 117 A CB -0.124 18.683 19.000 -0.322 0.000 0.808 117 A HN 0.157 nan 8.150 nan 0.000 0.455 118 N N -2.807 115.560 118.700 -0.555 0.000 2.181 118 N HA 0.176 4.915 4.740 -0.002 0.000 0.207 118 N C -0.088 175.061 175.510 -0.601 0.000 1.182 118 N CA -0.286 52.423 53.050 -0.568 0.000 0.893 118 N CB 0.166 38.237 38.487 -0.693 0.000 1.032 118 N HN 0.547 nan 8.380 nan 0.000 0.513 119 Y N 1.183 121.023 120.300 -0.767 0.000 2.346 119 Y HA 0.084 4.633 4.550 -0.002 0.000 0.330 119 Y C 0.441 176.127 175.900 -0.357 0.000 1.178 119 Y CA 0.766 58.455 58.100 -0.684 0.000 1.331 119 Y CB 0.678 38.614 38.460 -0.873 0.000 1.253 119 Y HN 0.041 nan 8.280 nan 0.000 0.529 120 D N 2.554 122.233 120.400 -1.202 0.000 2.272 120 D HA 0.154 4.793 4.640 -0.002 0.000 0.308 120 D C 0.129 175.761 176.300 -1.114 0.000 1.104 120 D CA 0.955 54.437 54.000 -0.862 0.000 0.939 120 D CB 0.512 41.019 40.800 -0.488 0.000 1.733 120 D HN 0.857 nan 8.370 nan 0.000 0.517 121 G N 3.376 111.411 108.800 -1.275 0.000 3.129 121 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.686 121 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.686 121 G C -0.118 174.668 174.900 -0.191 0.000 0.989 121 G CA 0.057 44.813 45.100 -0.574 0.000 0.810 121 G HN 0.114 nan 8.290 nan 0.000 0.539 128 A N 0.486 123.228 122.820 -0.131 0.000 1.933 128 A HA 0.053 4.372 4.320 -0.002 0.000 0.218 128 A C 2.089 179.599 177.584 -0.124 0.000 1.175 128 A CA 2.632 54.606 52.037 -0.105 0.000 0.628 128 A CB -0.655 18.305 19.000 -0.068 0.000 0.814 128 A HN 1.091 nan 8.150 nan 0.000 0.444 129 A N -0.706 122.027 122.820 -0.144 0.000 2.121 129 A HA 0.024 4.343 4.320 -0.002 0.000 0.218 129 A C 1.570 178.988 177.584 -0.278 0.000 1.154 129 A CA 0.642 52.593 52.037 -0.143 0.000 0.679 129 A CB -0.160 18.780 19.000 -0.101 0.000 0.795 129 A HN 0.581 nan 8.150 nan 0.000 0.458 130 R N 0.000 120.232 120.500 -0.446 0.000 2.786 130 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 130 R CA 0.000 55.651 56.100 -0.749 0.000 0.921 130 R CB 0.000 29.707 30.300 -0.988 0.000 0.687 130 R HN 0.000 nan 8.270 nan 0.000 0.535