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 1soq_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIYA DATA SEQUENCE ELSPYSYSTT AVVTN 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.980 174.990 -0.016 0.000 1.270 10 C CA 0.000 59.013 59.018 -0.008 0.000 1.963 10 C CB 0.000 27.735 27.740 -0.008 0.000 2.134 11 P HA 0.195 nan 4.420 nan 0.000 0.226 11 P C 0.080 177.334 177.300 -0.076 0.000 1.161 11 P CA 0.837 63.937 63.100 -0.000 0.000 0.804 11 P CB 0.164 31.907 31.700 0.073 0.000 0.829 12 L N 0.364 121.448 121.223 -0.232 0.000 2.342 12 L HA 0.509 4.849 4.340 -0.001 0.000 0.276 12 L C -0.832 175.952 176.870 -0.143 0.000 0.997 12 L CA -0.770 53.915 54.840 -0.258 0.000 0.838 12 L CB 0.949 42.678 42.059 -0.550 0.000 1.224 12 L HN -0.228 nan 8.230 nan 0.000 0.416 13 M N 4.741 124.279 119.600 -0.103 0.000 2.383 13 M HA 0.635 5.115 4.480 -0.001 0.000 0.325 13 M C -1.159 175.043 176.300 -0.164 0.000 1.092 13 M CA -0.676 54.558 55.300 -0.109 0.000 0.961 13 M CB 2.363 34.905 32.600 -0.096 0.000 1.672 13 M HN 0.261 nan 8.290 nan 0.000 0.438 14 V N 2.688 122.502 119.914 -0.165 0.000 2.487 14 V HA 0.556 4.676 4.120 -0.001 0.000 0.298 14 V C -0.765 175.208 176.094 -0.203 0.000 1.028 14 V CA -0.736 61.452 62.300 -0.186 0.000 0.860 14 V CB 1.958 33.697 31.823 -0.141 0.000 0.991 14 V HN 0.680 nan 8.190 nan 0.000 0.427 15 K N 4.223 124.466 120.400 -0.261 0.000 2.450 15 K HA 0.680 4.999 4.320 -0.001 0.000 0.257 15 K C -1.459 175.072 176.600 -0.115 0.000 0.953 15 K CA -0.369 55.790 56.287 -0.213 0.000 0.844 15 K CB 1.747 34.029 32.500 -0.364 0.000 1.103 15 K HN 0.407 nan 8.250 nan 0.000 0.429 16 V N 6.378 126.233 119.914 -0.097 0.000 2.357 16 V HA 0.476 4.596 4.120 -0.001 0.000 0.284 16 V C -0.412 175.635 176.094 -0.078 0.000 1.018 16 V CA -0.821 61.418 62.300 -0.101 0.000 0.841 16 V CB 0.890 32.602 31.823 -0.184 0.000 0.991 16 V HN 0.634 nan 8.190 nan 0.000 0.437 17 L N 3.403 124.616 121.223 -0.017 0.000 2.331 17 L HA 0.644 4.983 4.340 -0.001 0.000 0.275 17 L C -0.238 176.653 176.870 0.036 0.000 1.022 17 L CA -0.570 54.281 54.840 0.020 0.000 0.812 17 L CB 1.807 43.912 42.059 0.076 0.000 1.257 17 L HN 0.499 nan 8.230 nan 0.000 0.435 18 D N 1.604 122.048 120.400 0.072 0.000 2.443 18 D HA 0.312 4.952 4.640 -0.001 0.000 0.221 18 D C 0.612 177.050 176.300 0.229 0.000 1.097 18 D CA -0.340 53.773 54.000 0.187 0.000 0.865 18 D CB 2.019 42.944 40.800 0.207 0.000 1.034 18 D HN 0.630 nan 8.370 nan 0.000 0.511 19 A N 3.219 126.198 122.820 0.266 0.000 2.172 19 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 19 A C 1.893 179.596 177.584 0.197 0.000 1.154 19 A CA 0.726 52.883 52.037 0.200 0.000 0.701 19 A CB 0.130 19.238 19.000 0.180 0.000 0.789 19 A HN 0.481 nan 8.150 nan 0.000 0.465 20 V N -0.768 119.318 119.914 0.287 0.000 2.500 20 V HA -0.060 4.060 4.120 -0.001 0.000 0.243 20 V C 2.344 178.554 176.094 0.194 0.000 1.039 20 V CA 1.629 64.071 62.300 0.236 0.000 1.053 20 V CB -0.531 31.484 31.823 0.319 0.000 0.695 20 V HN 0.502 nan 8.190 nan 0.000 0.463 21 R N -0.032 120.599 120.500 0.218 0.000 2.290 21 R HA 0.284 4.624 4.340 -0.001 0.000 0.197 21 R C 1.386 177.754 176.300 0.115 0.000 0.913 21 R CA 0.668 56.859 56.100 0.152 0.000 1.040 21 R CB 0.444 30.835 30.300 0.151 0.000 0.992 21 R HN 0.552 nan 8.270 nan 0.000 0.500 22 G N 1.811 110.683 108.800 0.120 0.000 2.212 22 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.255 22 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.255 22 G C -0.128 174.819 174.900 0.078 0.000 1.062 22 G CA 0.389 45.542 45.100 0.089 0.000 0.815 22 G HN 0.438 nan 8.290 nan 0.000 0.497 23 S N -1.928 113.825 115.700 0.088 0.000 2.705 23 S HA 0.889 5.358 4.470 -0.001 0.000 0.280 23 S C -3.287 171.347 174.600 0.056 0.000 1.174 23 S CA -1.568 56.672 58.200 0.068 0.000 0.823 23 S CB 2.650 65.891 63.200 0.067 0.000 1.162 23 S HN 0.085 nan 8.310 nan 0.000 0.487 24 P HA 0.387 nan 4.420 nan 0.000 0.271 24 P C -1.019 176.271 177.300 -0.017 0.000 1.218 24 P CA -0.120 62.982 63.100 0.003 0.000 0.780 24 P CB 0.264 31.965 31.700 0.001 0.000 0.901 25 A N 4.231 126.984 122.820 -0.112 0.000 2.350 25 A HA 0.366 4.685 4.320 -0.001 0.000 0.293 25 A C 0.142 177.636 177.584 -0.149 0.000 1.231 25 A CA -0.345 51.536 52.037 -0.261 0.000 0.883 25 A CB -0.889 17.728 19.000 -0.639 0.000 1.133 25 A HN 0.459 nan 8.150 nan 0.000 0.533 26 I N 2.222 122.799 120.570 0.011 0.000 2.440 26 I HA 0.216 4.386 4.170 -0.001 0.000 0.294 26 I C 0.302 176.435 176.117 0.027 0.000 0.995 26 I CA -0.489 60.817 61.300 0.010 0.000 1.306 26 I CB 0.803 38.820 38.000 0.029 0.000 1.407 26 I HN 0.723 nan 8.210 nan 0.000 0.501 27 N N 2.160 120.849 118.700 -0.018 0.000 2.747 27 N HA -0.135 4.605 4.740 -0.001 0.000 0.249 27 N C -0.774 174.724 175.510 -0.019 0.000 1.107 27 N CA 0.395 53.435 53.050 -0.018 0.000 0.707 27 N CB -1.190 37.299 38.487 0.003 0.000 1.054 27 N HN 0.272 nan 8.380 nan 0.000 0.555 28 V N 0.636 120.507 119.914 -0.071 0.000 2.461 28 V HA 0.539 4.659 4.120 -0.001 0.000 0.275 28 V C 1.079 177.113 176.094 -0.100 0.000 1.047 28 V CA -0.714 61.525 62.300 -0.102 0.000 0.955 28 V CB 1.380 33.057 31.823 -0.242 0.000 0.988 28 V HN 0.376 nan 8.190 nan 0.000 0.471 29 A N 5.642 128.427 122.820 -0.059 0.000 2.488 29 A HA 0.538 4.858 4.320 -0.001 0.000 0.249 29 A C -0.286 177.250 177.584 -0.080 0.000 1.083 29 A CA -0.038 51.959 52.037 -0.067 0.000 0.768 29 A CB 0.186 19.214 19.000 0.046 0.000 1.017 29 A HN 0.729 nan 8.150 nan 0.000 0.496 30 V N 4.213 124.012 119.914 -0.193 0.000 2.577 30 V HA 0.389 4.508 4.120 -0.001 0.000 0.303 30 V C -0.879 175.024 176.094 -0.317 0.000 1.042 30 V CA -0.510 61.696 62.300 -0.157 0.000 0.872 30 V CB 1.582 33.314 31.823 -0.151 0.000 0.998 30 V HN 0.999 nan 8.190 nan 0.000 0.423 31 H N 1.943 120.955 119.070 -0.096 0.000 2.538 31 H HA 0.757 5.313 4.556 -0.000 0.000 0.353 31 H C -0.628 174.565 175.328 -0.226 0.000 1.109 31 H CA -0.524 55.407 56.048 -0.197 0.000 1.192 31 H CB 2.138 31.793 29.762 -0.178 0.000 1.555 31 H HN 0.459 nan 8.280 nan 0.000 0.518 32 V N 4.115 123.891 119.914 -0.229 0.000 2.581 32 V HA 0.458 4.577 4.120 -0.001 0.000 0.303 32 V C -0.710 175.202 176.094 -0.303 0.000 1.041 32 V CA -0.652 61.606 62.300 -0.070 0.000 0.907 32 V CB 1.042 32.975 31.823 0.184 0.000 0.994 32 V HN 0.560 nan 8.190 nan 0.000 0.442 33 F N 2.191 122.224 119.950 0.138 0.000 2.603 33 F HA 0.729 5.256 4.527 -0.000 0.000 0.317 33 F C 0.081 175.974 175.800 0.156 0.000 1.066 33 F CA -0.828 57.279 58.000 0.177 0.000 0.941 33 F CB 2.037 41.082 39.000 0.075 0.000 1.291 33 F HN 0.281 nan 8.300 nan 0.000 0.472 34 R N 1.306 122.021 120.500 0.358 0.000 2.670 34 R HA 0.397 4.736 4.340 -0.001 0.000 0.289 34 R C -1.106 175.257 176.300 0.105 0.000 0.965 34 R CA -0.947 55.125 56.100 -0.046 0.000 0.899 34 R CB 1.818 31.919 30.300 -0.331 0.000 1.173 34 R HN 0.674 nan 8.270 nan 0.000 0.456 35 K N 2.225 122.513 120.400 -0.186 0.000 2.349 35 K HA 0.237 4.557 4.320 -0.001 0.000 0.288 35 K C -0.663 175.737 176.600 -0.334 0.000 1.058 35 K CA -0.060 55.897 56.287 -0.550 0.000 0.953 35 K CB 1.034 33.070 32.500 -0.773 0.000 0.997 35 K HN 0.630 nan 8.250 nan 0.000 0.477 36 A N 3.217 125.874 122.820 -0.273 0.000 2.286 36 A HA 0.426 4.746 4.320 -0.001 0.000 0.286 36 A C 1.184 178.661 177.584 -0.178 0.000 1.097 36 A CA 0.225 52.162 52.037 -0.167 0.000 0.821 36 A CB 0.832 19.773 19.000 -0.098 0.000 1.076 36 A HN 0.927 nan 8.150 nan 0.000 0.490 37 A N 0.839 123.584 122.820 -0.124 0.000 1.997 37 A HA -0.204 4.115 4.320 -0.001 0.000 0.221 37 A C 1.268 178.784 177.584 -0.113 0.000 1.172 37 A CA 2.054 54.026 52.037 -0.109 0.000 0.645 37 A CB -0.665 18.291 19.000 -0.074 0.000 0.813 37 A HN 0.854 nan 8.150 nan 0.000 0.454 38 D N -1.543 118.790 120.400 -0.111 0.000 2.325 38 D HA 0.068 4.708 4.640 -0.001 0.000 0.234 38 D C -0.541 175.672 176.300 -0.145 0.000 1.122 38 D CA 0.543 54.480 54.000 -0.105 0.000 0.850 38 D CB -0.276 40.478 40.800 -0.077 0.000 0.921 38 D HN 0.309 nan 8.370 nan 0.000 0.513 39 D N 0.876 121.152 120.400 -0.206 0.000 2.911 39 D HA -0.137 4.502 4.640 -0.001 0.000 0.227 39 D C -0.062 176.019 176.300 -0.364 0.000 1.164 39 D CA 1.364 55.187 54.000 -0.296 0.000 0.782 39 D CB -1.639 39.028 40.800 -0.222 0.000 1.094 39 D HN 0.544 nan 8.370 nan 0.000 0.425 40 T N -3.829 110.537 114.554 -0.312 0.000 2.952 40 T HA 0.610 4.959 4.350 -0.001 0.000 0.286 40 T C 0.037 174.548 174.700 -0.314 0.000 1.024 40 T CA -0.852 61.089 62.100 -0.265 0.000 1.029 40 T CB 1.308 70.115 68.868 -0.102 0.000 1.094 40 T HN 0.163 nan 8.240 nan 0.000 0.515 41 W N 1.794 123.054 121.300 -0.068 0.000 2.311 41 W HA 0.401 5.060 4.660 -0.001 0.000 0.317 41 W C 0.461 177.041 176.519 0.101 0.000 1.065 41 W CA -0.750 56.569 57.345 -0.045 0.000 1.364 41 W CB 0.635 29.951 29.460 -0.241 0.000 1.233 41 W HN 0.841 nan 8.180 nan 0.000 0.409 42 E N 4.264 124.701 120.200 0.395 0.000 2.216 42 E HA 0.467 4.816 4.350 -0.001 0.000 0.279 42 E C -2.473 174.396 176.600 0.449 0.000 0.997 42 E CA -2.485 54.124 56.400 0.348 0.000 0.817 42 E CB 1.283 31.097 29.700 0.191 0.000 1.096 42 E HN 0.040 nan 8.360 nan 0.000 0.393 43 P HA -0.058 nan 4.420 nan 0.000 0.264 43 P C -1.175 176.206 177.300 0.135 0.000 1.183 43 P CA 0.207 63.355 63.100 0.081 0.000 0.763 43 P CB 0.229 31.956 31.700 0.045 0.000 0.807 44 F N 2.600 122.489 119.950 -0.101 0.000 2.729 44 F HA 0.591 5.117 4.527 -0.001 0.000 0.304 44 F C -0.108 175.673 175.800 -0.031 0.000 1.008 44 F CA 0.413 58.418 58.000 0.008 0.000 1.188 44 F CB 0.611 39.690 39.000 0.131 0.000 0.980 44 F HN 0.401 nan 8.300 nan 0.000 0.627 45 A N -0.135 122.661 122.820 -0.041 0.000 2.597 45 A HA 0.631 4.950 4.320 -0.001 0.000 0.292 45 A C -1.299 176.187 177.584 -0.163 0.000 1.057 45 A CA 0.073 52.026 52.037 -0.141 0.000 0.674 45 A CB 0.820 19.790 19.000 -0.050 0.000 1.278 45 A HN 0.287 nan 8.150 nan 0.000 0.416 46 S N -0.657 114.920 115.700 -0.205 0.000 2.547 46 S HA 0.886 5.356 4.470 -0.001 0.000 0.270 46 S C -0.376 174.064 174.600 -0.267 0.000 1.150 46 S CA 0.573 58.588 58.200 -0.308 0.000 0.850 46 S CB 1.438 64.443 63.200 -0.326 0.000 1.118 46 S HN 2.667 nan 8.310 nan 0.000 0.461 47 G N 1.923 110.539 108.800 -0.308 0.000 2.488 47 G HA2 0.585 4.545 3.960 -0.001 0.000 0.301 47 G HA3 0.585 4.545 3.960 -0.001 0.000 0.301 47 G C -2.283 172.486 174.900 -0.218 0.000 1.339 47 G CA -0.741 44.221 45.100 -0.230 0.000 0.803 47 G HN 0.710 nan 8.290 nan 0.000 0.482 48 K N 0.683 120.982 120.400 -0.168 0.000 2.482 48 K HA 0.553 4.872 4.320 -0.001 0.000 0.251 48 K C 0.033 176.555 176.600 -0.130 0.000 0.936 48 K CA -0.663 55.544 56.287 -0.135 0.000 0.791 48 K CB 2.097 34.537 32.500 -0.100 0.000 1.213 48 K HN 0.827 nan 8.250 nan 0.000 0.428 49 T N -0.463 114.015 114.554 -0.127 0.000 2.932 49 T HA 0.057 4.406 4.350 -0.001 0.000 0.312 49 T C 0.789 175.433 174.700 -0.093 0.000 1.071 49 T CA -0.630 61.396 62.100 -0.122 0.000 1.128 49 T CB 0.750 69.540 68.868 -0.130 0.000 0.984 49 T HN 0.545 nan 8.240 nan 0.000 0.549 50 S N 1.155 116.805 115.700 -0.084 0.000 2.661 50 S HA 0.167 4.637 4.470 -0.001 0.000 0.265 50 S C 1.397 175.976 174.600 -0.034 0.000 1.225 50 S CA -0.319 57.848 58.200 -0.054 0.000 0.986 50 S CB 0.505 63.681 63.200 -0.040 0.000 1.008 50 S HN 0.925 nan 8.310 nan 0.000 0.565 51 E N 0.098 120.287 120.200 -0.018 0.000 2.331 51 E HA -0.164 4.186 4.350 -0.001 0.000 0.199 51 E C 1.194 177.792 176.600 -0.003 0.000 1.008 51 E CA 1.403 57.798 56.400 -0.007 0.000 0.843 51 E CB -0.437 29.262 29.700 -0.001 0.000 0.761 51 E HN 0.661 nan 8.360 nan 0.000 0.507 52 S N -0.617 115.080 115.700 -0.005 0.000 2.582 52 S HA 0.378 4.847 4.470 -0.001 0.000 0.234 52 S C 1.327 175.919 174.600 -0.014 0.000 0.961 52 S CA -0.045 58.155 58.200 0.000 0.000 0.953 52 S CB 0.457 63.664 63.200 0.012 0.000 0.800 52 S HN 0.517 nan 8.310 nan 0.000 0.471 53 G N 1.446 110.225 108.800 -0.036 0.000 2.225 53 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.267 53 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.267 53 G C -0.322 174.529 174.900 -0.081 0.000 1.024 53 G CA 0.594 45.654 45.100 -0.067 0.000 0.784 53 G HN 0.937 nan 8.290 nan 0.000 0.507 54 E N -1.108 119.048 120.200 -0.073 0.000 2.367 54 E HA 0.810 5.160 4.350 -0.001 0.000 0.273 54 E C -0.590 175.936 176.600 -0.123 0.000 0.903 54 E CA -1.279 55.070 56.400 -0.086 0.000 0.764 54 E CB 1.264 30.939 29.700 -0.042 0.000 1.252 54 E HN 0.258 nan 8.360 nan 0.000 0.446 55 L N 2.310 123.440 121.223 -0.156 0.000 2.365 55 L HA 0.518 4.858 4.340 -0.001 0.000 0.273 55 L C 0.340 177.093 176.870 -0.195 0.000 1.000 55 L CA -0.703 53.987 54.840 -0.249 0.000 0.819 55 L CB 1.636 43.569 42.059 -0.210 0.000 1.284 55 L HN 0.858 nan 8.230 nan 0.000 0.418 56 H N 0.212 119.223 119.070 -0.099 0.000 3.440 56 H HA 0.228 4.784 4.556 -0.001 0.000 0.259 56 H C 0.839 176.111 175.328 -0.093 0.000 1.120 56 H CA 0.354 56.343 56.048 -0.098 0.000 1.191 56 H CB 1.140 30.853 29.762 -0.082 0.000 1.537 56 H HN 0.697 nan 8.280 nan 0.000 0.547 57 G N 1.673 110.379 108.800 -0.156 0.000 3.936 57 G HA2 0.272 4.232 3.960 -0.001 0.000 0.296 57 G HA3 0.272 4.232 3.960 -0.001 0.000 0.296 57 G C 1.052 175.885 174.900 -0.111 0.000 1.121 57 G CA -0.315 44.743 45.100 -0.071 0.000 0.899 57 G HN 0.153 nan 8.290 nan 0.000 0.542 58 L N -0.369 120.781 121.223 -0.121 0.000 2.131 58 L HA 0.122 4.461 4.340 -0.001 0.000 0.210 58 L C 1.606 178.424 176.870 -0.087 0.000 1.092 58 L CA 1.297 56.073 54.840 -0.108 0.000 0.759 58 L CB 0.045 42.056 42.059 -0.080 0.000 0.903 58 L HN 0.338 nan 8.230 nan 0.000 0.435 59 T N -2.393 112.118 114.554 -0.071 0.000 2.671 59 T HA 0.458 4.807 4.350 -0.001 0.000 0.300 59 T C -0.914 173.777 174.700 -0.014 0.000 1.238 59 T CA -0.062 62.023 62.100 -0.024 0.000 1.020 59 T CB 1.667 70.612 68.868 0.129 0.000 1.503 59 T HN 0.155 nan 8.240 nan 0.000 0.497 60 T N -1.241 113.345 114.554 0.053 0.000 2.887 60 T HA 0.541 4.891 4.350 -0.001 0.000 0.292 60 T C 0.801 175.580 174.700 0.130 0.000 1.087 60 T CA -0.615 61.521 62.100 0.061 0.000 1.009 60 T CB 1.610 70.506 68.868 0.046 0.000 1.203 60 T HN 0.620 nan 8.240 nan 0.000 0.518 61 E N 0.539 120.806 120.200 0.112 0.000 2.130 61 E HA -0.203 4.146 4.350 -0.001 0.000 0.196 61 E C 2.040 178.736 176.600 0.159 0.000 0.998 61 E CA 1.733 58.219 56.400 0.145 0.000 0.806 61 E CB 0.059 29.816 29.700 0.096 0.000 0.738 61 E HN 0.806 nan 8.360 nan 0.000 0.459 62 E N 1.053 121.328 120.200 0.125 0.000 2.112 62 E HA -0.164 4.185 4.350 -0.001 0.000 0.190 62 E C 1.581 178.271 176.600 0.151 0.000 0.979 62 E CA 0.949 57.417 56.400 0.114 0.000 0.814 62 E CB -0.255 29.491 29.700 0.078 0.000 0.762 62 E HN 0.336 nan 8.360 nan 0.000 0.460 63 E N -0.191 120.121 120.200 0.186 0.000 2.158 63 E HA -0.018 4.332 4.350 -0.001 0.000 0.191 63 E C 0.003 176.857 176.600 0.422 0.000 0.982 63 E CA -0.003 56.544 56.400 0.246 0.000 0.823 63 E CB -0.039 29.772 29.700 0.185 0.000 0.766 63 E HN 0.075 nan 8.360 nan 0.000 0.468 64 F N 2.885 122.963 119.950 0.213 0.000 2.679 64 F HA 0.060 4.587 4.527 -0.000 0.000 0.351 64 F C 0.189 176.069 175.800 0.133 0.000 1.279 64 F CA -1.087 57.013 58.000 0.166 0.000 1.227 64 F CB -0.412 38.630 39.000 0.070 0.000 1.623 64 F HN -0.313 nan 8.300 nan 0.000 0.666 65 V N 1.643 121.609 119.914 0.087 0.000 3.036 65 V HA 0.349 4.469 4.120 -0.001 0.000 0.308 65 V C 0.566 176.603 176.094 -0.095 0.000 1.070 65 V CA -1.129 61.175 62.300 0.007 0.000 1.056 65 V CB 1.148 33.013 31.823 0.071 0.000 1.084 65 V HN 0.502 nan 8.190 nan 0.000 0.471 66 E N 1.053 121.210 120.200 -0.072 0.000 2.529 66 E HA 0.418 4.767 4.350 -0.001 0.000 0.259 66 E C 0.111 176.670 176.600 -0.070 0.000 0.966 66 E CA 1.196 57.553 56.400 -0.072 0.000 0.937 66 E CB 0.364 30.042 29.700 -0.037 0.000 0.923 66 E HN 1.280 nan 8.360 nan 0.000 0.468 67 G N 3.238 111.991 108.800 -0.079 0.000 2.315 67 G HA2 0.217 4.177 3.960 -0.001 0.000 0.294 67 G HA3 0.217 4.177 3.960 -0.001 0.000 0.294 67 G C -1.268 173.465 174.900 -0.279 0.000 1.300 67 G CA -0.861 44.102 45.100 -0.227 0.000 0.843 67 G HN 0.483 nan 8.290 nan 0.000 0.527 68 I N 1.045 121.379 120.570 -0.394 0.000 2.312 68 I HA 0.422 4.591 4.170 -0.001 0.000 0.290 68 I C -0.898 175.017 176.117 -0.338 0.000 1.008 68 I CA -0.574 60.570 61.300 -0.260 0.000 1.226 68 I CB 1.023 38.948 38.000 -0.124 0.000 1.371 68 I HN 0.355 nan 8.210 nan 0.000 0.468 69 Y N 5.056 125.124 120.300 -0.386 0.000 2.446 69 Y HA 0.477 5.027 4.550 -0.000 0.000 0.338 69 Y C 0.088 175.811 175.900 -0.295 0.000 1.055 69 Y CA -0.866 57.017 58.100 -0.362 0.000 1.101 69 Y CB 1.724 39.789 38.460 -0.657 0.000 1.221 69 Y HN 0.387 nan 8.280 nan 0.000 0.460 70 K N 2.209 122.569 120.400 -0.067 0.000 2.535 70 K HA 0.643 4.963 4.320 -0.001 0.000 0.253 70 K C -2.054 174.575 176.600 0.048 0.000 0.953 70 K CA -0.495 55.666 56.287 -0.211 0.000 0.863 70 K CB 1.061 32.977 32.500 -0.974 0.000 1.111 70 K HN 0.544 nan 8.250 nan 0.000 0.431 71 V N 4.119 124.111 119.914 0.131 0.000 2.370 71 V HA 0.283 4.403 4.120 -0.001 0.000 0.279 71 V C -0.388 175.743 176.094 0.062 0.000 1.029 71 V CA -0.531 61.846 62.300 0.128 0.000 0.870 71 V CB 1.233 33.149 31.823 0.155 0.000 0.984 71 V HN 0.822 nan 8.190 nan 0.000 0.451 72 E N 5.023 125.260 120.200 0.061 0.000 2.199 72 E HA 0.578 4.927 4.350 -0.001 0.000 0.265 72 E C -1.402 175.203 176.600 0.008 0.000 0.882 72 E CA -0.657 55.745 56.400 0.004 0.000 0.759 72 E CB 1.599 31.291 29.700 -0.013 0.000 1.148 72 E HN 0.641 nan 8.360 nan 0.000 0.412 73 I N 3.607 124.158 120.570 -0.032 0.000 2.362 73 I HA 0.129 4.299 4.170 -0.001 0.000 0.289 73 I C -0.254 175.857 176.117 -0.011 0.000 0.994 73 I CA -0.730 60.541 61.300 -0.048 0.000 1.158 73 I CB 1.447 39.376 38.000 -0.118 0.000 1.315 73 I HN 0.487 nan 8.210 nan 0.000 0.451 74 D N 4.837 125.247 120.400 0.017 0.000 2.545 74 D HA -0.003 4.637 4.640 -0.001 0.000 0.227 74 D C 1.470 177.790 176.300 0.033 0.000 1.150 74 D CA 0.002 54.035 54.000 0.055 0.000 1.046 74 D CB 0.545 41.389 40.800 0.073 0.000 1.098 74 D HN 0.670 nan 8.370 nan 0.000 0.502 75 T N -0.120 114.461 114.554 0.045 0.000 2.951 75 T HA -0.129 4.221 4.350 -0.001 0.000 0.268 75 T C 1.794 176.623 174.700 0.214 0.000 1.073 75 T CA 0.675 62.818 62.100 0.072 0.000 1.134 75 T CB 0.030 68.981 68.868 0.139 0.000 0.884 75 T HN 0.265 nan 8.240 nan 0.000 0.479 76 K N 1.240 121.762 120.400 0.203 0.000 2.009 76 K HA -0.120 4.200 4.320 -0.001 0.000 0.210 76 K C 2.583 179.281 176.600 0.164 0.000 1.049 76 K CA 1.737 58.146 56.287 0.204 0.000 0.929 76 K CB -0.395 32.181 32.500 0.127 0.000 0.714 76 K HN 0.351 nan 8.250 nan 0.000 0.440 77 S N 0.053 115.817 115.700 0.108 0.000 2.370 77 S HA -0.194 4.275 4.470 -0.001 0.000 0.226 77 S C 1.648 176.274 174.600 0.044 0.000 1.033 77 S CA 1.429 59.672 58.200 0.071 0.000 1.011 77 S CB -0.564 62.670 63.200 0.056 0.000 0.852 77 S HN 0.418 nan 8.310 nan 0.000 0.457 78 Y N 0.921 121.141 120.300 -0.134 0.000 2.114 78 Y HA -0.249 4.300 4.550 -0.001 0.000 0.282 78 Y C 1.920 177.626 175.900 -0.324 0.000 1.165 78 Y CA 1.524 59.442 58.100 -0.304 0.000 1.148 78 Y CB -0.528 37.627 38.460 -0.508 0.000 0.972 78 Y HN 0.293 nan 8.280 nan 0.000 0.504 79 W N 0.453 121.806 121.300 0.087 0.000 2.407 79 W HA -0.078 4.582 4.660 -0.000 0.000 0.305 79 W C 2.494 178.991 176.519 -0.038 0.000 1.196 79 W CA 1.085 58.430 57.345 0.000 0.000 1.311 79 W CB -0.344 29.170 29.460 0.090 0.000 1.135 79 W HN -0.173 nan 8.180 nan 0.000 0.514 80 K N 0.328 120.846 120.400 0.197 0.000 2.113 80 K HA -0.224 4.095 4.320 -0.001 0.000 0.208 80 K C 2.176 178.804 176.600 0.046 0.000 1.047 80 K CA 1.539 57.893 56.287 0.111 0.000 0.928 80 K CB -0.510 32.040 32.500 0.084 0.000 0.716 80 K HN 0.158 nan 8.250 nan 0.000 0.446 81 A N 1.333 124.144 122.820 -0.014 0.000 1.940 81 A HA -0.133 4.187 4.320 -0.001 0.000 0.219 81 A C 1.869 179.428 177.584 -0.042 0.000 1.176 81 A CA 1.249 53.256 52.037 -0.049 0.000 0.631 81 A CB -0.574 18.359 19.000 -0.113 0.000 0.814 81 A HN 0.246 nan 8.150 nan 0.000 0.446 82 L N -1.283 119.914 121.223 -0.044 0.000 2.650 82 L HA 0.237 4.577 4.340 -0.001 0.000 0.235 82 L C 1.506 178.404 176.870 0.047 0.000 1.149 82 L CA 0.423 55.261 54.840 -0.004 0.000 0.887 82 L CB -0.915 41.156 42.059 0.019 0.000 1.021 82 L HN 0.552 nan 8.230 nan 0.000 0.441 83 G N 1.035 109.866 108.800 0.052 0.000 2.143 83 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.249 83 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.249 83 G C 0.115 175.066 174.900 0.084 0.000 0.981 83 G CA -0.150 44.985 45.100 0.058 0.000 0.665 83 G HN 0.341 nan 8.290 nan 0.000 0.528 84 I N 0.940 121.587 120.570 0.129 0.000 2.385 84 I HA 0.476 4.646 4.170 -0.001 0.000 0.294 84 I C 0.573 176.774 176.117 0.140 0.000 0.988 84 I CA -0.490 60.898 61.300 0.146 0.000 1.265 84 I CB 1.950 40.076 38.000 0.209 0.000 1.388 84 I HN 0.092 nan 8.210 nan 0.000 0.480 85 S N 7.760 123.523 115.700 0.106 0.000 2.512 85 S HA 0.424 4.893 4.470 -0.001 0.000 0.291 85 S C -1.977 172.634 174.600 0.018 0.000 1.151 85 S CA -1.381 56.866 58.200 0.079 0.000 1.120 85 S CB 0.087 63.336 63.200 0.082 0.000 1.029 85 S HN 0.407 nan 8.310 nan 0.000 0.485 86 P HA 0.280 nan 4.420 nan 0.000 0.284 86 P C 0.555 177.608 177.300 -0.412 0.000 1.292 86 P CA -0.695 62.217 63.100 -0.313 0.000 0.800 86 P CB 0.612 32.240 31.700 -0.122 0.000 1.188 87 F N 0.330 119.759 119.950 -0.869 0.000 2.094 87 F HA 0.018 4.545 4.527 -0.001 0.000 0.291 87 F C 1.056 176.621 175.800 -0.392 0.000 1.109 87 F CA 1.068 58.644 58.000 -0.706 0.000 1.221 87 F CB -1.014 37.461 39.000 -0.875 0.000 1.014 87 F HN 0.270 nan 8.300 nan 0.000 0.473 88 H N 0.604 119.575 119.070 -0.164 0.000 2.629 88 H HA 0.143 4.698 4.556 -0.001 0.000 0.357 88 H C 1.240 176.450 175.328 -0.197 0.000 1.121 88 H CA 0.077 55.999 56.048 -0.210 0.000 1.406 88 H CB 0.516 30.315 29.762 0.062 0.000 1.456 88 H HN 0.106 nan 8.280 nan 0.000 0.579 89 E N 1.177 121.274 120.200 -0.172 0.000 2.216 89 E HA -0.027 4.323 4.350 -0.001 0.000 0.192 89 E C -0.138 176.456 176.600 -0.010 0.000 0.988 89 E CA 0.860 57.184 56.400 -0.128 0.000 0.834 89 E CB 0.090 29.682 29.700 -0.180 0.000 0.772 89 E HN 0.824 nan 8.360 nan 0.000 0.479 90 H N -3.405 115.689 119.070 0.040 0.000 2.868 90 H HA 0.590 5.145 4.556 -0.001 0.000 0.278 90 H C -1.470 173.768 175.328 -0.149 0.000 1.454 90 H CA -0.666 55.364 56.048 -0.031 0.000 1.145 90 H CB 0.548 30.286 29.762 -0.039 0.000 1.808 90 H HN -0.047 nan 8.280 nan 0.000 0.500 91 A N 0.661 123.406 122.820 -0.126 0.000 2.318 91 A HA 0.629 4.949 4.320 -0.001 0.000 0.317 91 A C -0.597 176.918 177.584 -0.115 0.000 1.159 91 A CA -0.263 51.427 52.037 -0.578 0.000 0.799 91 A CB 0.631 18.959 19.000 -1.120 0.000 1.194 91 A HN 0.823 nan 8.150 nan 0.000 0.479 92 E N 1.148 121.382 120.200 0.056 0.000 2.340 92 E HA 0.671 5.020 4.350 -0.001 0.000 0.273 92 E C -1.735 174.947 176.600 0.137 0.000 0.891 92 E CA -0.888 55.569 56.400 0.095 0.000 0.757 92 E CB 2.115 31.867 29.700 0.088 0.000 1.231 92 E HN 0.251 nan 8.360 nan 0.000 0.439 93 V N 2.317 122.304 119.914 0.121 0.000 2.409 93 V HA 0.392 4.511 4.120 -0.001 0.000 0.291 93 V C -0.612 175.625 176.094 0.237 0.000 1.020 93 V CA -0.779 61.629 62.300 0.179 0.000 0.848 93 V CB 1.547 33.458 31.823 0.147 0.000 0.990 93 V HN 0.607 nan 8.190 nan 0.000 0.430 94 V N 6.395 126.457 119.914 0.248 0.000 2.487 94 V HA 0.744 4.864 4.120 -0.001 0.000 0.298 94 V C -0.616 175.696 176.094 0.362 0.000 1.028 94 V CA -0.521 61.919 62.300 0.234 0.000 0.860 94 V CB 1.325 33.238 31.823 0.151 0.000 0.991 94 V HN 0.845 nan 8.190 nan 0.000 0.427 95 F N 1.063 121.081 119.950 0.114 0.000 2.678 95 F HA 0.716 5.243 4.527 -0.001 0.000 0.308 95 F C -0.506 175.355 175.800 0.101 0.000 1.118 95 F CA -0.895 57.161 58.000 0.093 0.000 0.959 95 F CB 1.245 40.277 39.000 0.054 0.000 1.305 95 F HN 0.245 nan 8.300 nan 0.000 0.443 96 T N 2.528 117.136 114.554 0.090 0.000 2.780 96 T HA 0.701 5.051 4.350 -0.001 0.000 0.294 96 T C -0.000 174.723 174.700 0.039 0.000 0.949 96 T CA -0.009 62.084 62.100 -0.012 0.000 1.074 96 T CB 0.893 69.790 68.868 0.048 0.000 0.910 96 T HN 0.915 nan 8.240 nan 0.000 0.501 97 A N 3.638 126.386 122.820 -0.121 0.000 2.312 97 A HA 0.621 4.941 4.320 -0.001 0.000 0.328 97 A C 0.743 178.297 177.584 -0.050 0.000 1.158 97 A CA -0.827 51.110 52.037 -0.167 0.000 0.821 97 A CB 0.199 18.783 19.000 -0.694 0.000 1.170 97 A HN 0.861 nan 8.150 nan 0.000 0.490 98 N N 0.715 119.518 118.700 0.171 0.000 2.708 98 N HA -0.217 4.523 4.740 -0.001 0.000 0.249 98 N C 0.427 175.974 175.510 0.063 0.000 1.097 98 N CA 1.333 54.451 53.050 0.114 0.000 0.710 98 N CB -0.737 37.733 38.487 -0.028 0.000 1.032 98 N HN 0.901 nan 8.380 nan 0.000 0.551 99 D N 0.257 120.708 120.400 0.086 0.000 2.104 99 D HA -0.015 4.624 4.640 -0.001 0.000 0.194 99 D C 0.623 176.952 176.300 0.049 0.000 0.994 99 D CA 1.568 55.600 54.000 0.054 0.000 0.830 99 D CB -0.033 40.809 40.800 0.069 0.000 0.959 99 D HN 0.306 nan 8.370 nan 0.000 0.452 100 S N -0.366 115.374 115.700 0.066 0.000 2.552 100 S HA 0.585 5.055 4.470 -0.001 0.000 0.246 100 S C 0.297 174.925 174.600 0.047 0.000 1.019 100 S CA 0.038 58.268 58.200 0.050 0.000 1.045 100 S CB 0.405 63.635 63.200 0.051 0.000 0.784 100 S HN 0.637 nan 8.310 nan 0.000 0.453 101 G N 2.267 111.097 108.800 0.050 0.000 2.570 101 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.686 101 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.686 101 G C -3.537 171.403 174.900 0.067 0.000 1.257 101 G CA -1.418 43.710 45.100 0.047 0.000 0.846 101 G HN 0.104 nan 8.290 nan 0.000 0.627 102 P HA 0.438 nan 4.420 nan 0.000 0.269 102 P C -0.173 177.169 177.300 0.070 0.000 1.209 102 P CA 0.037 63.196 63.100 0.098 0.000 0.776 102 P CB 0.537 32.290 31.700 0.089 0.000 0.876 103 R N 1.891 122.444 120.500 0.088 0.000 2.739 103 R HA 0.439 4.778 4.340 -0.001 0.000 0.271 103 R C -0.199 176.010 176.300 -0.151 0.000 1.010 103 R CA -0.897 55.119 56.100 -0.139 0.000 0.897 103 R CB 1.873 31.916 30.300 -0.429 0.000 1.236 103 R HN 0.471 nan 8.270 nan 0.000 0.466 104 R N 1.255 121.619 120.500 -0.226 0.000 2.368 104 R HA 0.417 4.757 4.340 -0.001 0.000 0.302 104 R C -0.772 175.355 176.300 -0.289 0.000 1.002 104 R CA -0.378 55.651 56.100 -0.117 0.000 0.929 104 R CB 0.929 31.193 30.300 -0.060 0.000 1.073 104 R HN 0.449 nan 8.270 nan 0.000 0.464 105 Y N 0.348 120.656 120.300 0.013 0.000 2.331 105 Y HA 0.253 4.803 4.550 -0.001 0.000 0.334 105 Y C 0.025 175.864 175.900 -0.102 0.000 0.960 105 Y CA -0.643 57.436 58.100 -0.034 0.000 1.130 105 Y CB 2.411 40.858 38.460 -0.022 0.000 1.164 105 Y HN 0.415 nan 8.280 nan 0.000 0.458 106 T N 5.525 120.094 114.554 0.025 0.000 2.772 106 T HA 0.545 4.895 4.350 -0.001 0.000 0.288 106 T C -0.289 174.345 174.700 -0.110 0.000 0.994 106 T CA -0.442 61.601 62.100 -0.096 0.000 0.951 106 T CB 0.277 69.086 68.868 -0.098 0.000 0.933 106 T HN 0.390 nan 8.240 nan 0.000 0.447 107 I N 4.013 124.462 120.570 -0.202 0.000 2.328 107 I HA 0.330 4.500 4.170 -0.001 0.000 0.287 107 I C -0.799 175.192 176.117 -0.210 0.000 1.012 107 I CA -0.853 60.365 61.300 -0.136 0.000 1.195 107 I CB 0.737 38.651 38.000 -0.143 0.000 1.350 107 I HN 0.573 nan 8.210 nan 0.000 0.464 108 Y N 4.997 125.286 120.300 -0.019 0.000 2.313 108 Y HA 0.613 5.162 4.550 -0.001 0.000 0.332 108 Y C 0.476 176.383 175.900 0.011 0.000 1.071 108 Y CA -0.676 57.420 58.100 -0.006 0.000 1.169 108 Y CB 1.488 39.949 38.460 0.002 0.000 1.192 108 Y HN 0.556 nan 8.280 nan 0.000 0.487 109 A N 3.624 126.522 122.820 0.131 0.000 2.340 109 A HA 0.535 4.855 4.320 -0.001 0.000 0.297 109 A C -0.914 176.737 177.584 0.111 0.000 1.195 109 A CA -0.919 51.182 52.037 0.106 0.000 0.769 109 A CB 0.432 19.440 19.000 0.013 0.000 1.163 109 A HN 0.775 nan 8.150 nan 0.000 0.472 110 E N 3.043 123.335 120.200 0.152 0.000 2.134 110 E HA 0.550 4.899 4.350 -0.001 0.000 0.278 110 E C -1.140 175.581 176.600 0.202 0.000 0.959 110 E CA -0.422 56.067 56.400 0.149 0.000 0.783 110 E CB 1.739 31.517 29.700 0.129 0.000 1.095 110 E HN 0.594 nan 8.360 nan 0.000 0.399 111 L N 1.718 123.080 121.223 0.231 0.000 2.346 111 L HA 0.568 4.908 4.340 -0.001 0.000 0.274 111 L C -0.089 177.083 176.870 0.504 0.000 1.007 111 L CA -0.698 54.367 54.840 0.375 0.000 0.818 111 L CB 1.860 44.146 42.059 0.378 0.000 1.284 111 L HN 0.447 nan 8.230 nan 0.000 0.424 112 S N 1.133 117.066 115.700 0.387 0.000 2.588 112 S HA 0.441 4.911 4.470 -0.001 0.000 0.275 112 S C -2.143 172.270 174.600 -0.311 0.000 1.130 112 S CA -0.894 57.341 58.200 0.058 0.000 0.855 112 S CB 2.414 65.647 63.200 0.056 0.000 1.116 112 S HN 0.347 nan 8.310 nan 0.000 0.472 113 P HA -0.075 nan 4.420 nan 0.000 0.216 113 P C -0.038 177.068 177.300 -0.324 0.000 1.150 113 P CA 1.490 64.071 63.100 -0.864 0.000 0.843 113 P CB 0.045 31.414 31.700 -0.552 0.000 0.787 114 Y N -1.850 118.395 120.300 -0.092 0.000 2.720 114 Y HA 0.525 5.075 4.550 -0.001 0.000 0.268 114 Y C 0.418 176.373 175.900 0.091 0.000 1.142 114 Y CA -0.220 57.881 58.100 0.002 0.000 1.193 114 Y CB 0.500 38.883 38.460 -0.127 0.000 1.176 114 Y HN -0.195 nan 8.280 nan 0.000 0.542 115 S N 0.646 116.539 115.700 0.323 0.000 2.560 115 S HA 0.563 5.032 4.470 -0.001 0.000 0.283 115 S C -1.973 172.789 174.600 0.269 0.000 1.141 115 S CA -0.564 57.794 58.200 0.263 0.000 0.902 115 S CB 0.488 63.761 63.200 0.122 0.000 1.104 115 S HN 0.237 nan 8.310 nan 0.000 0.454 116 Y N 1.307 121.640 120.300 0.054 0.000 2.479 116 Y HA 0.805 5.355 4.550 -0.001 0.000 0.338 116 Y C -0.677 175.230 175.900 0.011 0.000 1.055 116 Y CA -0.758 57.347 58.100 0.008 0.000 1.023 116 Y CB 1.103 39.512 38.460 -0.085 0.000 1.287 116 Y HN 0.611 nan 8.280 nan 0.000 0.447 117 S N 1.937 117.727 115.700 0.149 0.000 2.578 117 S HA 0.889 5.358 4.470 -0.001 0.000 0.301 117 S C -0.945 173.777 174.600 0.203 0.000 1.091 117 S CA -0.702 57.539 58.200 0.068 0.000 1.032 117 S CB 1.965 65.192 63.200 0.045 0.000 1.064 117 S HN 0.781 nan 8.310 nan 0.000 0.508 118 T N 1.965 116.613 114.554 0.156 0.000 2.881 118 T HA 0.675 5.025 4.350 -0.001 0.000 0.290 118 T C -1.020 173.747 174.700 0.110 0.000 1.000 118 T CA -0.452 61.747 62.100 0.165 0.000 0.978 118 T CB 1.790 70.773 68.868 0.193 0.000 0.997 118 T HN 0.741 nan 8.240 nan 0.000 0.443 119 T N 2.283 116.914 114.554 0.129 0.000 2.886 119 T HA 0.749 5.098 4.350 -0.001 0.000 0.292 119 T C -0.785 174.006 174.700 0.152 0.000 1.012 119 T CA -0.629 61.538 62.100 0.111 0.000 0.982 119 T CB 1.622 70.536 68.868 0.077 0.000 1.018 119 T HN 0.758 nan 8.240 nan 0.000 0.451 120 A N 2.443 125.321 122.820 0.096 0.000 2.331 120 A HA 0.793 5.113 4.320 -0.001 0.000 0.320 120 A C -0.624 177.021 177.584 0.102 0.000 1.138 120 A CA -0.632 51.457 52.037 0.086 0.000 0.790 120 A CB 0.972 19.975 19.000 0.005 0.000 1.206 120 A HN 0.669 nan 8.150 nan 0.000 0.470 121 V N 3.085 123.077 119.914 0.131 0.000 2.370 121 V HA 0.474 4.594 4.120 -0.001 0.000 0.283 121 V C -0.404 175.698 176.094 0.014 0.000 1.023 121 V CA -0.382 61.970 62.300 0.087 0.000 0.857 121 V CB 1.319 33.232 31.823 0.150 0.000 0.985 121 V HN 0.638 nan 8.190 nan 0.000 0.443 122 V N 4.422 124.311 119.914 -0.041 0.000 2.487 122 V HA 0.784 4.904 4.120 -0.001 0.000 0.298 122 V C 0.080 176.081 176.094 -0.154 0.000 1.028 122 V CA -0.342 61.849 62.300 -0.182 0.000 0.860 122 V CB 2.043 33.770 31.823 -0.161 0.000 0.991 122 V HN 1.020 nan 8.190 nan 0.000 0.427 123 T N 1.153 115.588 114.554 -0.199 0.000 2.896 123 T HA 0.873 5.222 4.350 -0.001 0.000 0.297 123 T C -0.680 173.950 174.700 -0.116 0.000 1.108 123 T CA -0.572 61.458 62.100 -0.117 0.000 1.004 123 T CB 2.404 71.229 68.868 -0.071 0.000 1.159 123 T HN 0.716 nan 8.240 nan 0.000 0.499 124 N N 0.000 118.661 118.700 -0.066 0.000 1.763 124 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 124 N CA 0.000 53.026 53.050 -0.039 0.000 0.885 124 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667