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 1uzv_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 2 T N 2.799 117.332 114.554 -0.035 0.000 2.928 2 T HA 0.427 4.777 4.350 -0.000 0.000 0.305 2 T C -0.144 174.513 174.700 -0.073 0.000 1.035 2 T CA 0.408 62.477 62.100 -0.052 0.000 1.145 2 T CB 0.124 68.953 68.868 -0.064 0.000 0.963 2 T HN 0.514 nan 8.240 nan 0.000 0.545 3 Q N 0.607 120.359 119.800 -0.080 0.000 2.451 3 Q HA 0.534 4.873 4.340 -0.000 0.000 0.281 3 Q C 0.886 176.790 176.000 -0.161 0.000 1.099 3 Q CA -0.493 55.249 55.803 -0.102 0.000 0.806 3 Q CB 2.042 30.763 28.738 -0.028 0.000 1.419 3 Q HN 0.974 nan 8.270 nan 0.000 0.427 4 G N 0.025 108.664 108.800 -0.269 0.000 2.148 4 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.254 4 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.254 4 G C -0.238 174.301 174.900 -0.601 0.000 0.981 4 G CA 0.310 45.223 45.100 -0.311 0.000 0.670 4 G HN 0.316 nan 8.290 nan 0.000 0.528 5 V N 0.485 119.905 119.914 -0.824 0.000 2.417 5 V HA 0.828 4.948 4.120 -0.000 0.000 0.291 5 V C -0.396 175.182 176.094 -0.860 0.000 1.024 5 V CA -0.685 61.241 62.300 -0.623 0.000 0.861 5 V CB 1.331 32.980 31.823 -0.290 0.000 0.985 5 V HN 0.246 nan 8.190 nan 0.000 0.436 6 F N 1.075 121.003 119.950 -0.038 0.000 2.569 6 F HA 0.542 5.069 4.527 -0.000 0.000 0.312 6 F C 0.373 176.109 175.800 -0.107 0.000 1.109 6 F CA -0.721 57.253 58.000 -0.042 0.000 0.919 6 F CB 2.187 41.167 39.000 -0.033 0.000 1.211 6 F HN 0.254 nan 8.300 nan 0.000 0.446 7 T N 4.527 119.136 114.554 0.092 0.000 2.753 7 T HA 0.563 4.913 4.350 -0.000 0.000 0.297 7 T C -0.250 174.394 174.700 -0.093 0.000 0.981 7 T CA -0.356 61.732 62.100 -0.020 0.000 0.956 7 T CB 0.318 69.187 68.868 0.002 0.000 0.936 7 T HN 0.162 nan 8.240 nan 0.000 0.463 8 L N 5.586 126.633 121.223 -0.293 0.000 2.416 8 L HA 0.501 4.841 4.340 -0.000 0.000 0.262 8 L C -1.828 174.862 176.870 -0.301 0.000 1.093 8 L CA -2.262 52.239 54.840 -0.566 0.000 0.801 8 L CB 0.009 41.467 42.059 -1.002 0.000 1.191 8 L HN 0.360 nan 8.230 nan 0.000 0.459 9 P HA 0.074 nan 4.420 nan 0.000 0.267 9 P C -0.968 176.252 177.300 -0.133 0.000 1.200 9 P CA -0.378 62.656 63.100 -0.111 0.000 0.772 9 P CB 0.323 32.003 31.700 -0.032 0.000 0.855 10 A N 2.997 125.774 122.820 -0.070 0.000 2.483 10 A HA 0.094 4.414 4.320 -0.000 0.000 0.238 10 A C 0.881 178.441 177.584 -0.039 0.000 1.070 10 A CA -0.116 51.889 52.037 -0.054 0.000 0.770 10 A CB -0.748 18.235 19.000 -0.029 0.000 1.008 10 A HN 0.727 nan 8.150 nan 0.000 0.497 11 N N -0.234 118.451 118.700 -0.026 0.000 2.735 11 N HA -0.132 4.608 4.740 -0.000 0.000 0.248 11 N C -0.513 174.996 175.510 -0.000 0.000 1.083 11 N CA 1.638 54.684 53.050 -0.007 0.000 0.703 11 N CB -1.551 36.934 38.487 -0.004 0.000 1.005 11 N HN 0.702 nan 8.380 nan 0.000 0.550 12 T N 0.634 115.186 114.554 -0.004 0.000 2.824 12 T HA 0.390 4.740 4.350 -0.000 0.000 0.282 12 T C 0.634 175.380 174.700 0.077 0.000 0.993 12 T CA -0.672 61.435 62.100 0.011 0.000 0.967 12 T CB 1.938 70.773 68.868 -0.055 0.000 0.960 12 T HN 0.057 nan 8.240 nan 0.000 0.441 13 R N 1.952 122.496 120.500 0.074 0.000 2.490 13 R HA 0.578 4.918 4.340 -0.000 0.000 0.280 13 R C -0.491 175.918 176.300 0.180 0.000 1.077 13 R CA -0.288 55.848 56.100 0.060 0.000 1.065 13 R CB 0.347 30.650 30.300 0.005 0.000 1.003 13 R HN 0.657 nan 8.270 nan 0.000 0.470 14 F N -1.780 118.179 119.950 0.015 0.000 2.613 14 F HA 0.680 5.207 4.527 -0.000 0.000 0.310 14 F C -0.217 175.628 175.800 0.075 0.000 1.085 14 F CA -1.378 56.666 58.000 0.074 0.000 0.945 14 F CB 1.136 40.153 39.000 0.029 0.000 1.298 14 F HN 0.496 nan 8.300 nan 0.000 0.455 15 G N 0.824 109.778 108.800 0.257 0.000 2.389 15 G HA2 0.568 4.528 3.960 -0.000 0.000 0.317 15 G HA3 0.568 4.528 3.960 -0.000 0.000 0.317 15 G C -1.831 173.244 174.900 0.292 0.000 1.137 15 G CA -1.002 44.184 45.100 0.143 0.000 0.870 15 G HN 1.059 nan 8.290 nan 0.000 0.496 16 V N 1.162 121.208 119.914 0.220 0.000 2.686 16 V HA 0.822 4.941 4.120 -0.000 0.000 0.306 16 V C -0.638 175.591 176.094 0.225 0.000 1.065 16 V CA -0.369 62.117 62.300 0.310 0.000 0.894 16 V CB 2.257 34.328 31.823 0.413 0.000 1.004 16 V HN 0.866 nan 8.190 nan 0.000 0.424 17 T N 5.716 120.360 114.554 0.151 0.000 2.916 17 T HA 0.841 5.191 4.350 -0.000 0.000 0.298 17 T C -0.625 174.010 174.700 -0.108 0.000 1.031 17 T CA -0.058 61.975 62.100 -0.111 0.000 0.993 17 T CB 1.640 70.416 68.868 -0.153 0.000 1.045 17 T HN 1.195 nan 8.240 nan 0.000 0.454 18 A N 2.626 125.254 122.820 -0.321 0.000 2.386 18 A HA 0.939 5.259 4.320 -0.000 0.000 0.311 18 A C -1.425 175.933 177.584 -0.377 0.000 1.068 18 A CA -0.712 51.251 52.037 -0.123 0.000 0.743 18 A CB 0.886 19.966 19.000 0.134 0.000 1.258 18 A HN 0.705 nan 8.150 nan 0.000 0.429 19 F N 0.544 120.518 119.950 0.039 0.000 2.546 19 F HA 0.733 5.260 4.527 -0.000 0.000 0.320 19 F C 0.556 176.377 175.800 0.035 0.000 1.076 19 F CA -0.518 57.495 58.000 0.022 0.000 0.928 19 F CB 2.500 41.514 39.000 0.024 0.000 1.189 19 F HN 0.726 nan 8.300 nan 0.000 0.465 20 A N 1.729 124.671 122.820 0.203 0.000 2.350 20 A HA 0.735 5.055 4.320 -0.000 0.000 0.324 20 A C -0.884 176.760 177.584 0.101 0.000 1.118 20 A CA -0.676 51.437 52.037 0.126 0.000 0.783 20 A CB 0.919 19.967 19.000 0.080 0.000 1.236 20 A HN 0.801 nan 8.150 nan 0.000 0.457 21 N N 1.094 119.837 118.700 0.072 0.000 2.716 21 N HA 0.332 5.072 4.740 -0.000 0.000 0.245 21 N C -1.355 174.171 175.510 0.028 0.000 1.495 21 N CA 0.028 53.105 53.050 0.046 0.000 0.759 21 N CB 1.430 39.940 38.487 0.038 0.000 1.261 21 N HN 0.621 nan 8.380 nan 0.000 0.515 22 S N -0.612 115.103 115.700 0.025 0.000 2.578 22 S HA 0.181 4.651 4.470 -0.000 0.000 0.272 22 S C 0.933 175.541 174.600 0.013 0.000 1.145 22 S CA -0.270 57.937 58.200 0.013 0.000 0.835 22 S CB 0.881 64.087 63.200 0.010 0.000 1.104 22 S HN 0.277 nan 8.310 nan 0.000 0.458 23 S N 1.864 117.568 115.700 0.007 0.000 2.419 23 S HA 0.167 4.637 4.470 -0.000 0.000 0.233 23 S C 1.024 175.629 174.600 0.009 0.000 1.016 23 S CA 0.768 58.972 58.200 0.007 0.000 0.974 23 S CB -0.806 62.396 63.200 0.003 0.000 0.786 23 S HN 1.181 nan 8.310 nan 0.000 0.492 24 G N 0.519 109.325 108.800 0.009 0.000 2.425 24 G HA2 0.493 4.453 3.960 -0.000 0.000 0.302 24 G HA3 0.493 4.453 3.960 -0.000 0.000 0.302 24 G C -0.699 174.211 174.900 0.017 0.000 1.159 24 G CA -0.600 44.506 45.100 0.010 0.000 0.865 24 G HN 0.200 nan 8.290 nan 0.000 0.515 25 T N 2.527 117.092 114.554 0.018 0.000 2.834 25 T HA 0.180 4.530 4.350 -0.000 0.000 0.298 25 T C 0.135 174.854 174.700 0.031 0.000 0.966 25 T CA 0.071 62.186 62.100 0.025 0.000 1.141 25 T CB 0.705 69.587 68.868 0.023 0.000 0.905 25 T HN 0.370 nan 8.240 nan 0.000 0.535 26 Q N 2.601 122.426 119.800 0.042 0.000 2.256 26 Q HA 0.364 4.704 4.340 -0.000 0.000 0.254 26 Q C -0.258 175.780 176.000 0.063 0.000 0.916 26 Q CA -0.235 55.600 55.803 0.053 0.000 0.932 26 Q CB 1.489 30.269 28.738 0.070 0.000 1.207 26 Q HN 0.517 nan 8.270 nan 0.000 0.426 27 T N 1.830 116.418 114.554 0.057 0.000 2.786 27 T HA 0.449 4.799 4.350 -0.000 0.000 0.283 27 T C -0.313 174.424 174.700 0.062 0.000 0.992 27 T CA -0.452 61.683 62.100 0.059 0.000 0.954 27 T CB 1.119 70.009 68.868 0.036 0.000 0.934 27 T HN 0.225 nan 8.240 nan 0.000 0.440 28 V N 5.149 125.111 119.914 0.080 0.000 2.384 28 V HA 0.445 4.565 4.120 -0.000 0.000 0.287 28 V C -0.119 175.948 176.094 -0.044 0.000 1.020 28 V CA -1.000 61.339 62.300 0.066 0.000 0.850 28 V CB 1.429 33.357 31.823 0.175 0.000 0.987 28 V HN 0.770 nan 8.190 nan 0.000 0.436 29 N N 3.117 121.791 118.700 -0.044 0.000 2.400 29 N HA 0.552 5.292 4.740 -0.000 0.000 0.288 29 N C -1.015 174.453 175.510 -0.069 0.000 1.024 29 N CA -0.306 52.690 53.050 -0.089 0.000 0.894 29 N CB 2.576 41.034 38.487 -0.047 0.000 1.173 29 N HN 0.382 nan 8.380 nan 0.000 0.487 30 V N 3.802 123.647 119.914 -0.116 0.000 2.357 30 V HA 0.435 4.555 4.120 -0.000 0.000 0.284 30 V C 0.208 176.299 176.094 -0.006 0.000 1.018 30 V CA -0.733 61.549 62.300 -0.029 0.000 0.841 30 V CB 1.189 32.995 31.823 -0.028 0.000 0.991 30 V HN 0.390 nan 8.190 nan 0.000 0.437 31 L N 5.047 126.286 121.223 0.027 0.000 2.334 31 L HA 0.789 5.129 4.340 -0.000 0.000 0.275 31 L C -0.597 176.305 176.870 0.053 0.000 1.036 31 L CA -0.917 53.936 54.840 0.021 0.000 0.807 31 L CB 1.802 43.864 42.059 0.004 0.000 1.231 31 L HN 0.300 nan 8.230 nan 0.000 0.438 32 V N 1.515 121.456 119.914 0.045 0.000 2.531 32 V HA 0.271 4.391 4.120 -0.000 0.000 0.301 32 V C 0.174 176.279 176.094 0.018 0.000 1.034 32 V CA -0.538 61.793 62.300 0.053 0.000 0.865 32 V CB 1.352 33.233 31.823 0.097 0.000 0.995 32 V HN 0.935 nan 8.190 nan 0.000 0.424 33 N N 3.860 122.562 118.700 0.004 0.000 2.735 33 N HA -0.243 4.497 4.740 -0.000 0.000 0.248 33 N C 0.376 175.882 175.510 -0.007 0.000 1.083 33 N CA 1.200 54.247 53.050 -0.005 0.000 0.703 33 N CB -1.294 37.191 38.487 -0.003 0.000 1.005 33 N HN 1.011 nan 8.380 nan 0.000 0.550 34 N N -2.116 116.579 118.700 -0.008 0.000 2.782 34 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 34 N C -1.453 174.052 175.510 -0.009 0.000 1.101 34 N CA 1.308 54.351 53.050 -0.010 0.000 0.764 34 N CB -0.377 38.102 38.487 -0.013 0.000 1.122 34 N HN 0.491 nan 8.380 nan 0.000 0.561 35 E N -0.092 120.105 120.200 -0.006 0.000 2.266 35 E HA 0.285 4.635 4.350 -0.000 0.000 0.268 35 E C -0.367 176.227 176.600 -0.010 0.000 0.879 35 E CA -0.460 55.935 56.400 -0.008 0.000 0.762 35 E CB 1.420 31.115 29.700 -0.008 0.000 1.199 35 E HN -0.009 nan 8.360 nan 0.000 0.422 36 T N 1.828 116.371 114.554 -0.018 0.000 2.853 36 T HA 0.222 4.572 4.350 -0.000 0.000 0.298 36 T C 0.875 175.554 174.700 -0.035 0.000 0.978 36 T CA 0.350 62.432 62.100 -0.030 0.000 1.152 36 T CB 0.687 69.532 68.868 -0.038 0.000 0.914 36 T HN 0.547 nan 8.240 nan 0.000 0.539 37 A N 2.692 125.487 122.820 -0.042 0.000 2.108 37 A HA 0.739 5.059 4.320 -0.000 0.000 0.206 37 A C 0.952 178.481 177.584 -0.091 0.000 1.212 37 A CA 0.363 52.372 52.037 -0.046 0.000 0.843 37 A CB 0.439 19.430 19.000 -0.015 0.000 0.902 37 A HN 0.956 nan 8.150 nan 0.000 0.477 38 A N -1.323 121.405 122.820 -0.154 0.000 2.594 38 A HA 0.666 4.986 4.320 -0.000 0.000 0.295 38 A C -0.833 176.523 177.584 -0.380 0.000 1.071 38 A CA -0.263 51.608 52.037 -0.276 0.000 0.685 38 A CB 0.904 19.666 19.000 -0.396 0.000 1.285 38 A HN 0.149 nan 8.150 nan 0.000 0.405 39 T N 1.511 115.835 114.554 -0.384 0.000 2.921 39 T HA 0.684 5.034 4.350 -0.000 0.000 0.297 39 T C -1.353 173.228 174.700 -0.199 0.000 1.013 39 T CA -0.100 61.819 62.100 -0.302 0.000 0.990 39 T CB 0.532 69.334 68.868 -0.109 0.000 1.023 39 T HN 0.383 nan 8.240 nan 0.000 0.447 40 F N 1.204 121.159 119.950 0.008 0.000 2.561 40 F HA 0.852 5.379 4.527 0.000 0.000 0.321 40 F C 0.571 176.374 175.800 0.004 0.000 1.065 40 F CA -1.296 56.704 58.000 -0.001 0.000 0.934 40 F CB 2.143 41.139 39.000 -0.007 0.000 1.215 40 F HN 0.517 nan 8.300 nan 0.000 0.471 41 S N 0.218 116.040 115.700 0.204 0.000 2.548 41 S HA 0.831 5.301 4.470 -0.000 0.000 0.278 41 S C -0.837 173.804 174.600 0.070 0.000 1.150 41 S CA 0.036 58.304 58.200 0.113 0.000 0.907 41 S CB 1.470 64.717 63.200 0.080 0.000 1.108 41 S HN 1.363 nan 8.310 nan 0.000 0.459 42 G N 2.086 110.918 108.800 0.054 0.000 2.441 42 G HA2 0.514 4.474 3.960 -0.000 0.000 0.294 42 G HA3 0.514 4.474 3.960 -0.000 0.000 0.294 42 G C -2.364 172.556 174.900 0.033 0.000 1.393 42 G CA -0.387 44.733 45.100 0.033 0.000 0.796 42 G HN 0.664 nan 8.290 nan 0.000 0.494 43 Q N -0.030 119.786 119.800 0.026 0.000 2.305 43 Q HA 0.706 5.046 4.340 -0.000 0.000 0.271 43 Q C -1.487 174.529 176.000 0.026 0.000 1.046 43 Q CA -0.641 55.178 55.803 0.026 0.000 0.798 43 Q CB 2.004 30.755 28.738 0.021 0.000 1.286 43 Q HN 0.944 nan 8.270 nan 0.000 0.435 44 S N 1.153 116.872 115.700 0.032 0.000 2.543 44 S HA 0.435 4.905 4.470 -0.000 0.000 0.274 44 S C -0.264 174.356 174.600 0.033 0.000 1.149 44 S CA 0.064 58.283 58.200 0.033 0.000 0.866 44 S CB 1.229 64.454 63.200 0.043 0.000 1.111 44 S HN 0.649 nan 8.310 nan 0.000 0.457 45 T N 0.456 115.026 114.554 0.027 0.000 3.176 45 T HA 0.318 4.668 4.350 -0.000 0.000 0.263 45 T C 0.279 174.994 174.700 0.025 0.000 1.021 45 T CA -0.153 61.962 62.100 0.024 0.000 0.905 45 T CB -0.455 68.423 68.868 0.016 0.000 1.057 45 T HN 0.404 nan 8.240 nan 0.000 0.558 46 N N 1.528 120.248 118.700 0.033 0.000 2.536 46 N HA 0.168 4.908 4.740 -0.000 0.000 0.286 46 N C 0.029 175.570 175.510 0.051 0.000 1.577 46 N CA -0.274 52.796 53.050 0.032 0.000 0.883 46 N CB -0.482 38.020 38.487 0.025 0.000 1.390 46 N HN 0.208 nan 8.380 nan 0.000 0.491 47 N N -0.611 118.132 118.700 0.071 0.000 2.741 47 N HA -0.198 4.542 4.740 -0.000 0.000 0.250 47 N C -0.638 174.996 175.510 0.208 0.000 1.115 47 N CA 0.831 53.957 53.050 0.126 0.000 0.724 47 N CB -1.292 37.228 38.487 0.055 0.000 1.090 47 N HN 0.512 nan 8.380 nan 0.000 0.558 48 A N -0.556 122.341 122.820 0.128 0.000 2.483 48 A HA 0.381 4.700 4.320 -0.000 0.000 0.238 48 A C 0.644 178.266 177.584 0.063 0.000 1.070 48 A CA 0.026 52.117 52.037 0.090 0.000 0.770 48 A CB 0.565 19.587 19.000 0.036 0.000 1.008 48 A HN 0.270 nan 8.150 nan 0.000 0.497 49 V N 4.024 123.913 119.914 -0.043 0.000 2.446 49 V HA 0.022 4.142 4.120 -0.000 0.000 0.276 49 V C 1.372 177.333 176.094 -0.223 0.000 1.030 49 V CA 0.952 63.085 62.300 -0.280 0.000 1.033 49 V CB 0.080 31.699 31.823 -0.340 0.000 0.993 49 V HN 0.786 nan 8.190 nan 0.000 0.477 50 I N 2.247 122.674 120.570 -0.239 0.000 3.728 50 I HA 0.612 4.782 4.170 -0.000 0.000 0.307 50 I C 0.796 176.726 176.117 -0.311 0.000 1.276 50 I CA 0.415 61.613 61.300 -0.169 0.000 1.285 50 I CB 0.282 38.255 38.000 -0.045 0.000 1.038 50 I HN 0.609 nan 8.210 nan 0.000 0.445 51 G N -0.089 108.321 108.800 -0.650 0.000 2.519 51 G HA2 0.470 4.430 3.960 -0.000 0.000 0.292 51 G HA3 0.470 4.430 3.960 -0.000 0.000 0.292 51 G C -1.471 172.633 174.900 -1.326 0.000 1.507 51 G CA -0.220 44.140 45.100 -1.234 0.000 0.806 51 G HN 0.005 nan 8.290 nan 0.000 0.523 52 T N -0.601 113.378 114.554 -0.959 0.000 3.097 52 T HA 0.703 5.053 4.350 -0.000 0.000 0.332 52 T C -1.205 173.415 174.700 -0.135 0.000 1.269 52 T CA -0.359 61.470 62.100 -0.451 0.000 1.076 52 T CB 1.842 70.540 68.868 -0.283 0.000 1.209 52 T HN 0.909 nan 8.240 nan 0.000 0.474 53 Q N 2.445 122.287 119.800 0.071 0.000 2.522 53 Q HA 0.679 5.019 4.340 -0.000 0.000 0.285 53 Q C -1.942 174.055 176.000 -0.005 0.000 0.982 53 Q CA -0.785 55.072 55.803 0.090 0.000 0.805 53 Q CB 2.227 31.105 28.738 0.233 0.000 1.457 53 Q HN 0.544 nan 8.270 nan 0.000 0.394 54 V N 3.689 123.559 119.914 -0.073 0.000 2.427 54 V HA 0.544 4.664 4.120 -0.000 0.000 0.286 54 V C -0.278 175.648 176.094 -0.280 0.000 1.034 54 V CA -0.346 61.850 62.300 -0.173 0.000 0.893 54 V CB 1.155 32.914 31.823 -0.106 0.000 0.982 54 V HN 0.650 nan 8.190 nan 0.000 0.452 55 L N 3.361 124.234 121.223 -0.583 0.000 2.283 55 L HA 0.652 4.992 4.340 -0.000 0.000 0.259 55 L C -0.397 176.137 176.870 -0.560 0.000 1.027 55 L CA -0.830 53.640 54.840 -0.617 0.000 0.828 55 L CB 2.239 43.809 42.059 -0.814 0.000 1.380 55 L HN 0.512 nan 8.230 nan 0.000 0.425 56 N N -0.417 118.146 118.700 -0.228 0.000 2.392 56 N HA 0.138 4.878 4.740 -0.000 0.000 0.283 56 N C 0.508 176.119 175.510 0.167 0.000 1.003 56 N CA -0.140 52.902 53.050 -0.015 0.000 0.892 56 N CB 1.988 40.464 38.487 -0.019 0.000 1.193 56 N HN 0.650 nan 8.380 nan 0.000 0.487 57 S N 1.888 117.740 115.700 0.254 0.000 2.474 57 S HA 0.108 4.578 4.470 -0.000 0.000 0.235 57 S C 1.138 175.765 174.600 0.044 0.000 0.997 57 S CA 0.594 58.886 58.200 0.154 0.000 0.949 57 S CB -0.769 62.384 63.200 -0.078 0.000 0.766 57 S HN 1.022 nan 8.310 nan 0.000 0.517 58 G N 1.213 110.032 108.800 0.032 0.000 2.752 58 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.234 58 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.234 58 G C 0.701 175.596 174.900 -0.009 0.000 1.367 58 G CA 0.447 45.553 45.100 0.009 0.000 0.879 58 G HN 1.208 nan 8.290 nan 0.000 0.563 59 S N -1.430 114.265 115.700 -0.009 0.000 2.399 59 S HA -0.003 4.467 4.470 -0.000 0.000 0.231 59 S C 2.159 176.748 174.600 -0.019 0.000 1.022 59 S CA 2.149 60.342 58.200 -0.012 0.000 0.983 59 S CB -0.105 63.089 63.200 -0.009 0.000 0.803 59 S HN 1.270 nan 8.310 nan 0.000 0.480 60 S N 0.218 115.904 115.700 -0.022 0.000 2.517 60 S HA 0.464 4.934 4.470 -0.000 0.000 0.214 60 S C 1.607 176.179 174.600 -0.046 0.000 0.991 60 S CA 0.292 58.475 58.200 -0.028 0.000 0.906 60 S CB 0.081 63.267 63.200 -0.024 0.000 0.789 60 S HN 0.987 nan 8.310 nan 0.000 0.513 61 G N 2.167 110.931 108.800 -0.061 0.000 2.189 61 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.267 61 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.267 61 G C 0.119 174.943 174.900 -0.127 0.000 0.975 61 G CA 0.659 45.691 45.100 -0.113 0.000 0.644 61 G HN 0.511 nan 8.290 nan 0.000 0.537 62 K N 0.467 120.820 120.400 -0.077 0.000 2.339 62 K HA 0.517 4.837 4.320 -0.000 0.000 0.286 62 K C -0.282 176.277 176.600 -0.068 0.000 1.050 62 K CA -0.361 55.885 56.287 -0.068 0.000 0.956 62 K CB 0.735 33.209 32.500 -0.044 0.000 0.990 62 K HN 0.056 nan 8.250 nan 0.000 0.475 63 V N 4.560 124.428 119.914 -0.077 0.000 2.588 63 V HA 0.309 4.429 4.120 -0.000 0.000 0.304 63 V C -0.803 175.301 176.094 0.015 0.000 1.042 63 V CA -0.831 61.440 62.300 -0.048 0.000 0.877 63 V CB 1.656 33.348 31.823 -0.219 0.000 0.996 63 V HN 0.838 nan 8.190 nan 0.000 0.425 64 Q N 2.766 122.584 119.800 0.030 0.000 2.347 64 Q HA 0.743 5.083 4.340 -0.000 0.000 0.271 64 Q C -2.044 173.992 176.000 0.061 0.000 1.064 64 Q CA -0.505 55.302 55.803 0.007 0.000 0.800 64 Q CB 2.605 31.323 28.738 -0.032 0.000 1.304 64 Q HN 0.566 nan 8.270 nan 0.000 0.438 65 V N 3.672 123.635 119.914 0.081 0.000 2.435 65 V HA 0.436 4.556 4.120 -0.000 0.000 0.290 65 V C -0.585 175.546 176.094 0.062 0.000 1.030 65 V CA -0.499 61.866 62.300 0.108 0.000 0.881 65 V CB 1.633 33.577 31.823 0.202 0.000 0.983 65 V HN 0.808 nan 8.190 nan 0.000 0.445 66 Q N 2.862 122.691 119.800 0.048 0.000 2.375 66 Q HA 0.776 5.116 4.340 -0.000 0.000 0.271 66 Q C -1.615 174.413 176.000 0.046 0.000 1.074 66 Q CA -0.748 55.077 55.803 0.036 0.000 0.808 66 Q CB 3.119 31.866 28.738 0.015 0.000 1.327 66 Q HN 0.552 nan 8.270 nan 0.000 0.441 67 V N 1.103 121.047 119.914 0.049 0.000 2.638 67 V HA 0.562 4.682 4.120 -0.000 0.000 0.306 67 V C -0.717 175.399 176.094 0.036 0.000 1.052 67 V CA -0.593 61.738 62.300 0.053 0.000 0.885 67 V CB 2.094 33.959 31.823 0.071 0.000 0.999 67 V HN 0.733 nan 8.190 nan 0.000 0.424 68 S N 2.559 118.278 115.700 0.031 0.000 2.526 68 S HA 0.865 5.335 4.470 -0.000 0.000 0.293 68 S C -0.893 173.719 174.600 0.021 0.000 1.092 68 S CA -0.608 57.605 58.200 0.021 0.000 0.980 68 S CB 2.128 65.338 63.200 0.016 0.000 1.048 68 S HN 0.516 nan 8.310 nan 0.000 0.483 69 V N 3.084 123.006 119.914 0.014 0.000 2.733 69 V HA 0.511 4.631 4.120 -0.000 0.000 0.306 69 V C 0.092 176.190 176.094 0.006 0.000 1.084 69 V CA -0.893 61.413 62.300 0.011 0.000 0.905 69 V CB 1.570 33.397 31.823 0.006 0.000 1.010 69 V HN 0.985 nan 8.190 nan 0.000 0.424 70 N N 2.911 121.615 118.700 0.007 0.000 2.741 70 N HA -0.192 4.548 4.740 -0.000 0.000 0.250 70 N C 1.030 176.543 175.510 0.004 0.000 1.115 70 N CA 2.053 55.105 53.050 0.005 0.000 0.724 70 N CB -1.009 37.479 38.487 0.002 0.000 1.090 70 N HN 1.933 nan 8.380 nan 0.000 0.558 71 G N -1.665 107.139 108.800 0.006 0.000 2.159 71 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.256 71 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.256 71 G C 0.015 174.918 174.900 0.004 0.000 0.977 71 G CA 0.635 45.738 45.100 0.005 0.000 0.652 71 G HN 0.647 nan 8.290 nan 0.000 0.531 72 R N 0.050 120.553 120.500 0.004 0.000 2.686 72 R HA 0.601 4.941 4.340 -0.000 0.000 0.283 72 R C -2.899 173.404 176.300 0.005 0.000 0.978 72 R CA -1.993 54.109 56.100 0.004 0.000 0.897 72 R CB 1.893 32.193 30.300 0.001 0.000 1.192 72 R HN 0.015 nan 8.270 nan 0.000 0.457 73 P HA 0.099 nan 4.420 nan 0.000 0.271 73 P C -0.668 176.638 177.300 0.011 0.000 1.216 73 P CA 0.011 63.118 63.100 0.012 0.000 0.771 73 P CB 0.917 32.624 31.700 0.012 0.000 0.864 74 S N 1.389 117.097 115.700 0.014 0.000 2.601 74 S HA 0.135 4.605 4.470 -0.000 0.000 0.271 74 S C 0.020 174.638 174.600 0.030 0.000 1.305 74 S CA -0.291 57.912 58.200 0.005 0.000 1.022 74 S CB 0.157 63.358 63.200 0.002 0.000 0.940 74 S HN 0.464 nan 8.310 nan 0.000 0.525 75 D N 1.183 121.601 120.400 0.031 0.000 2.390 75 D HA 0.310 4.950 4.640 -0.000 0.000 0.249 75 D C -0.734 175.689 176.300 0.206 0.000 1.144 75 D CA 0.102 54.170 54.000 0.114 0.000 0.880 75 D CB 0.299 41.195 40.800 0.160 0.000 1.182 75 D HN 0.270 nan 8.370 nan 0.000 0.451 76 L N 3.113 124.449 121.223 0.188 0.000 2.330 76 L HA 0.682 5.022 4.340 -0.000 0.000 0.271 76 L C -0.474 176.489 176.870 0.154 0.000 1.013 76 L CA -1.242 53.710 54.840 0.185 0.000 0.816 76 L CB 1.903 44.026 42.059 0.106 0.000 1.287 76 L HN 0.168 nan 8.230 nan 0.000 0.435 77 V N 1.306 121.302 119.914 0.137 0.000 2.841 77 V HA 0.819 4.939 4.120 -0.000 0.000 0.310 77 V C -0.763 175.382 176.094 0.086 0.000 1.090 77 V CA -0.005 62.315 62.300 0.033 0.000 0.930 77 V CB 2.372 34.122 31.823 -0.121 0.000 1.014 77 V HN 0.983 nan 8.190 nan 0.000 0.425 78 S N 4.257 120.007 115.700 0.084 0.000 2.588 78 S HA 1.021 5.491 4.470 -0.000 0.000 0.269 78 S C -0.740 173.966 174.600 0.175 0.000 1.157 78 S CA -0.163 58.145 58.200 0.180 0.000 0.824 78 S CB 1.826 65.167 63.200 0.235 0.000 1.126 78 S HN 2.246 nan 8.310 nan 0.000 0.464 79 A N 0.437 123.413 122.820 0.260 0.000 2.586 79 A HA 0.793 5.113 4.320 -0.000 0.000 0.290 79 A C -1.750 175.980 177.584 0.243 0.000 1.086 79 A CA -0.689 51.482 52.037 0.223 0.000 0.665 79 A CB 1.498 20.561 19.000 0.105 0.000 1.279 79 A HN 0.978 nan 8.150 nan 0.000 0.423 80 Q N 0.297 120.212 119.800 0.191 0.000 2.353 80 Q HA 0.674 5.014 4.340 -0.000 0.000 0.268 80 Q C -1.287 174.749 176.000 0.059 0.000 1.045 80 Q CA -0.754 55.112 55.803 0.105 0.000 0.811 80 Q CB 2.006 30.840 28.738 0.160 0.000 1.305 80 Q HN 1.546 nan 8.270 nan 0.000 0.447 81 V N 1.449 121.383 119.914 0.033 0.000 2.823 81 V HA 0.724 4.844 4.120 -0.000 0.000 0.312 81 V C -0.860 175.246 176.094 0.019 0.000 1.072 81 V CA -0.810 61.508 62.300 0.029 0.000 0.937 81 V CB 1.866 33.698 31.823 0.015 0.000 1.013 81 V HN 0.786 nan 8.190 nan 0.000 0.430 82 I N 4.268 124.836 120.570 -0.002 0.000 2.447 82 I HA 0.498 4.668 4.170 -0.000 0.000 0.287 82 I C -0.726 175.388 176.117 -0.004 0.000 1.023 82 I CA -0.524 60.750 61.300 -0.043 0.000 1.083 82 I CB 1.927 39.887 38.000 -0.065 0.000 1.245 82 I HN 0.464 nan 8.210 nan 0.000 0.434 83 L N 4.853 126.082 121.223 0.010 0.000 2.317 83 L HA 0.349 4.689 4.340 -0.000 0.000 0.281 83 L C 1.101 177.967 176.870 -0.008 0.000 1.024 83 L CA -0.497 54.357 54.840 0.023 0.000 0.810 83 L CB 1.604 43.711 42.059 0.080 0.000 1.240 83 L HN 0.743 nan 8.230 nan 0.000 0.427 84 T N 2.268 116.819 114.554 -0.004 0.000 3.799 84 T HA -0.271 4.079 4.350 -0.000 0.000 0.358 84 T C 0.978 175.668 174.700 -0.016 0.000 0.759 84 T CA 1.285 63.380 62.100 -0.008 0.000 1.869 84 T CB -1.175 67.689 68.868 -0.005 0.000 1.837 84 T HN 0.900 nan 8.240 nan 0.000 0.762 85 N N -0.563 118.125 118.700 -0.019 0.000 2.741 85 N HA -0.170 4.570 4.740 -0.000 0.000 0.251 85 N C 0.494 175.985 175.510 -0.032 0.000 1.112 85 N CA 2.092 55.130 53.050 -0.020 0.000 0.750 85 N CB -0.464 38.019 38.487 -0.007 0.000 1.119 85 N HN 0.797 nan 8.380 nan 0.000 0.561 86 E N -1.662 118.502 120.200 -0.059 0.000 2.684 86 E HA 0.187 4.537 4.350 -0.000 0.000 0.204 86 E C -0.212 176.292 176.600 -0.160 0.000 0.900 86 E CA -0.125 56.230 56.400 -0.076 0.000 1.481 86 E CB 0.058 29.728 29.700 -0.051 0.000 1.468 86 E HN 0.234 nan 8.360 nan 0.000 0.778 87 L N 2.818 123.926 121.223 -0.191 0.000 2.280 87 L HA 0.419 4.759 4.340 -0.000 0.000 0.287 87 L C -1.217 175.366 176.870 -0.477 0.000 1.023 87 L CA -0.339 54.309 54.840 -0.321 0.000 0.819 87 L CB 0.868 42.806 42.059 -0.203 0.000 1.212 87 L HN -0.164 nan 8.230 nan 0.000 0.420 88 N N 4.758 122.950 118.700 -0.847 0.000 2.399 88 N HA 0.639 5.379 4.740 -0.000 0.000 0.295 88 N C -1.594 173.259 175.510 -1.095 0.000 1.048 88 N CA -0.049 52.359 53.050 -1.070 0.000 0.886 88 N CB 1.224 38.430 38.487 -2.135 0.000 1.185 88 N HN 0.335 nan 8.380 nan 0.000 0.487 89 F N 0.690 120.342 119.950 -0.498 0.000 2.518 89 F HA 0.677 5.204 4.527 0.000 0.000 0.323 89 F C -0.004 175.625 175.800 -0.285 0.000 1.129 89 F CA -1.104 56.718 58.000 -0.298 0.000 0.920 89 F CB 1.679 40.580 39.000 -0.166 0.000 1.160 89 F HN 0.380 nan 8.300 nan 0.000 0.440 90 A N 5.083 127.834 122.820 -0.114 0.000 2.287 90 A HA 0.864 5.184 4.320 -0.000 0.000 0.317 90 A C -1.141 176.314 177.584 -0.214 0.000 1.220 90 A CA -0.547 51.221 52.037 -0.449 0.000 0.835 90 A CB 0.540 18.820 19.000 -1.199 0.000 1.180 90 A HN 0.798 nan 8.150 nan 0.000 0.500 91 L N 2.878 124.081 121.223 -0.033 0.000 2.346 91 L HA 0.725 5.065 4.340 -0.000 0.000 0.276 91 L C -0.879 176.129 176.870 0.231 0.000 1.006 91 L CA -0.927 53.980 54.840 0.111 0.000 0.817 91 L CB 2.062 44.167 42.059 0.077 0.000 1.272 91 L HN 0.408 nan 8.230 nan 0.000 0.421 92 V N 1.244 121.296 119.914 0.230 0.000 2.686 92 V HA 0.767 4.887 4.120 -0.000 0.000 0.306 92 V C 0.203 176.415 176.094 0.196 0.000 1.065 92 V CA -0.505 61.942 62.300 0.246 0.000 0.894 92 V CB 1.877 33.871 31.823 0.286 0.000 1.004 92 V HN 0.873 nan 8.190 nan 0.000 0.424 93 G N 2.048 110.960 108.800 0.187 0.000 2.511 93 G HA2 0.836 4.796 3.960 -0.000 0.000 0.318 93 G HA3 0.836 4.796 3.960 -0.000 0.000 0.318 93 G C -0.638 174.413 174.900 0.252 0.000 1.210 93 G CA -0.306 44.918 45.100 0.207 0.000 0.969 93 G HN 1.088 nan 8.290 nan 0.000 0.484 94 S N -0.849 114.980 115.700 0.215 0.000 2.537 94 S HA 0.652 5.122 4.470 -0.000 0.000 0.270 94 S C -1.502 173.039 174.600 -0.099 0.000 1.142 94 S CA -0.868 57.409 58.200 0.129 0.000 0.870 94 S CB 2.517 65.773 63.200 0.094 0.000 1.112 94 S HN 0.679 nan 8.310 nan 0.000 0.466 95 E N 0.767 120.776 120.200 -0.319 0.000 2.191 95 E HA 0.480 4.830 4.350 -0.000 0.000 0.263 95 E C -0.639 175.818 176.600 -0.238 0.000 0.881 95 E CA -0.557 55.534 56.400 -0.515 0.000 0.757 95 E CB 1.450 30.417 29.700 -1.221 0.000 1.147 95 E HN 0.710 nan 8.360 nan 0.000 0.414 96 D N 2.379 122.686 120.400 -0.156 0.000 2.398 96 D HA 0.248 4.888 4.640 -0.000 0.000 0.210 96 D C 0.705 176.963 176.300 -0.071 0.000 1.094 96 D CA 0.176 54.127 54.000 -0.082 0.000 0.839 96 D CB 0.573 41.347 40.800 -0.044 0.000 0.963 96 D HN 0.396 nan 8.370 nan 0.000 0.506 97 G N -0.400 108.343 108.800 -0.095 0.000 3.187 97 G HA2 0.386 4.346 3.960 -0.000 0.000 0.175 97 G HA3 0.386 4.346 3.960 -0.000 0.000 0.175 97 G C 0.422 175.282 174.900 -0.066 0.000 1.112 97 G CA 0.099 45.160 45.100 -0.065 0.000 0.821 97 G HN 0.130 nan 8.290 nan 0.000 0.636 98 T N -2.040 112.487 114.554 -0.045 0.000 2.975 98 T HA 0.131 4.481 4.350 -0.000 0.000 0.257 98 T C 1.154 175.844 174.700 -0.016 0.000 1.003 98 T CA 1.202 63.286 62.100 -0.026 0.000 0.932 98 T CB 0.402 69.263 68.868 -0.011 0.000 1.087 98 T HN 0.392 nan 8.240 nan 0.000 0.512 99 D N 1.523 121.907 120.400 -0.025 0.000 2.347 99 D HA -0.011 4.629 4.640 -0.000 0.000 0.213 99 D C 0.386 176.694 176.300 0.014 0.000 0.985 99 D CA 0.014 54.011 54.000 -0.005 0.000 0.879 99 D CB -0.740 40.056 40.800 -0.007 0.000 0.919 99 D HN 0.240 nan 8.370 nan 0.000 0.526 100 N N 1.417 120.111 118.700 -0.009 0.000 2.735 100 N HA -0.161 4.579 4.740 -0.000 0.000 0.248 100 N C 0.086 175.705 175.510 0.181 0.000 1.083 100 N CA 1.190 54.296 53.050 0.093 0.000 0.703 100 N CB -1.471 37.136 38.487 0.200 0.000 1.005 100 N HN 0.625 nan 8.380 nan 0.000 0.550 101 D N -1.336 119.100 120.400 0.060 0.000 2.289 101 D HA -0.119 4.521 4.640 -0.000 0.000 0.207 101 D C 0.723 177.126 176.300 0.172 0.000 0.966 101 D CA 0.403 54.460 54.000 0.096 0.000 0.868 101 D CB -0.393 40.430 40.800 0.038 0.000 0.943 101 D HN 0.515 nan 8.370 nan 0.000 0.514 102 Y N 0.279 120.590 120.300 0.018 0.000 4.079 102 Y HA -0.287 4.263 4.550 -0.000 0.000 0.223 102 Y C 0.640 176.558 175.900 0.029 0.000 1.155 102 Y CA 0.820 58.935 58.100 0.025 0.000 1.805 102 Y CB -2.429 36.045 38.460 0.023 0.000 1.571 102 Y HN 0.363 nan 8.280 nan 0.000 0.654 103 N N -1.908 116.837 118.700 0.075 0.000 2.204 103 N HA 0.058 4.798 4.740 -0.000 0.000 0.219 103 N C 0.658 176.200 175.510 0.053 0.000 1.151 103 N CA 0.563 53.652 53.050 0.066 0.000 0.867 103 N CB 0.196 38.707 38.487 0.040 0.000 1.043 103 N HN 0.225 nan 8.380 nan 0.000 0.516 104 D N 0.983 121.398 120.400 0.025 0.000 2.117 104 D HA 0.023 4.663 4.640 -0.000 0.000 0.198 104 D C 0.209 176.545 176.300 0.059 0.000 0.982 104 D CA 1.075 55.088 54.000 0.021 0.000 0.828 104 D CB 0.153 40.940 40.800 -0.022 0.000 0.967 104 D HN 0.479 nan 8.370 nan 0.000 0.464 105 A N 0.418 123.287 122.820 0.081 0.000 2.356 105 A HA 0.563 4.883 4.320 -0.000 0.000 0.310 105 A C -0.769 176.912 177.584 0.161 0.000 1.075 105 A CA -0.531 51.583 52.037 0.129 0.000 0.746 105 A CB 2.002 21.078 19.000 0.127 0.000 1.221 105 A HN -0.081 nan 8.150 nan 0.000 0.443 106 V N 2.685 122.730 119.914 0.219 0.000 2.495 106 V HA 0.572 4.692 4.120 -0.000 0.000 0.298 106 V C -0.525 175.773 176.094 0.340 0.000 1.031 106 V CA -0.465 61.979 62.300 0.239 0.000 0.871 106 V CB 1.661 33.583 31.823 0.164 0.000 0.988 106 V HN 0.689 nan 8.190 nan 0.000 0.432 107 V N 5.193 125.282 119.914 0.291 0.000 2.588 107 V HA 0.568 4.688 4.120 -0.000 0.000 0.304 107 V C -0.492 175.772 176.094 0.283 0.000 1.042 107 V CA -0.645 61.835 62.300 0.301 0.000 0.877 107 V CB 2.108 34.095 31.823 0.273 0.000 0.996 107 V HN 0.578 nan 8.190 nan 0.000 0.425 108 V N 6.044 126.140 119.914 0.304 0.000 2.448 108 V HA 0.547 4.667 4.120 -0.000 0.000 0.295 108 V C -0.323 175.918 176.094 0.246 0.000 1.025 108 V CA -0.392 62.071 62.300 0.271 0.000 0.859 108 V CB 1.839 33.861 31.823 0.333 0.000 0.988 108 V HN 0.700 nan 8.190 nan 0.000 0.431 109 I N 6.156 126.842 120.570 0.193 0.000 2.404 109 I HA 0.525 4.695 4.170 -0.000 0.000 0.293 109 I C -0.457 175.776 176.117 0.194 0.000 0.992 109 I CA -0.366 61.070 61.300 0.226 0.000 1.149 109 I CB 1.804 39.881 38.000 0.128 0.000 1.315 109 I HN 0.780 nan 8.210 nan 0.000 0.446 110 N N 6.320 125.156 118.700 0.226 0.000 2.235 110 N HA 0.541 5.281 4.740 -0.000 0.000 0.293 110 N C -1.714 173.935 175.510 0.232 0.000 1.083 110 N CA -0.700 52.353 53.050 0.004 0.000 0.801 110 N CB 2.419 40.805 38.487 -0.169 0.000 1.559 110 N HN 0.747 nan 8.380 nan 0.000 0.472 111 W N -0.219 120.989 121.300 -0.154 0.000 3.066 111 W HA 0.661 5.321 4.660 0.000 0.000 0.330 111 W C -3.120 173.326 176.519 -0.122 0.000 1.253 111 W CA -1.513 55.788 57.345 -0.074 0.000 1.187 111 W CB 0.360 29.821 29.460 0.002 0.000 1.434 111 W HN 0.311 nan 8.180 nan 0.000 0.572 112 P HA 0.307 nan 4.420 nan 0.000 0.274 112 P C -0.589 176.771 177.300 0.100 0.000 1.256 112 P CA -0.031 63.198 63.100 0.215 0.000 0.795 112 P CB 1.637 33.429 31.700 0.153 0.000 1.038 113 L N -0.712 120.576 121.223 0.108 0.000 2.397 113 L HA 0.713 5.053 4.340 -0.000 0.000 0.266 113 L C 1.105 177.998 176.870 0.038 0.000 1.040 113 L CA -0.402 54.474 54.840 0.059 0.000 0.800 113 L CB 0.558 42.653 42.059 0.061 0.000 1.324 113 L HN 0.763 nan 8.230 nan 0.000 0.469 114 G N 0.000 108.814 108.800 0.023 0.000 5.446 114 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 114 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 114 G CA 0.000 45.110 45.100 0.016 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925