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 2vuc_1_D 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 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 2 T N 3.170 117.703 114.554 -0.036 0.000 2.934 2 T HA 0.393 4.637 4.350 -0.177 0.000 0.306 2 T C -0.075 174.580 174.700 -0.075 0.000 1.042 2 T CA 0.406 62.474 62.100 -0.053 0.000 1.145 2 T CB 0.125 68.955 68.868 -0.063 0.000 0.982 2 T HN 0.548 nan 8.240 nan 0.000 0.544 3 Q N 0.467 120.217 119.800 -0.083 0.000 2.451 3 Q HA 0.533 4.766 4.340 -0.177 0.000 0.281 3 Q C 0.889 176.790 176.000 -0.165 0.000 1.099 3 Q CA -0.415 55.325 55.803 -0.106 0.000 0.806 3 Q CB 2.085 30.803 28.738 -0.033 0.000 1.419 3 Q HN 0.991 nan 8.270 nan 0.000 0.427 4 G N 0.076 108.707 108.800 -0.281 0.000 2.148 4 G HA2 -0.226 3.628 3.960 -0.177 0.000 0.254 4 G HA3 -0.226 3.628 3.960 -0.177 0.000 0.254 4 G C -0.242 174.297 174.900 -0.602 0.000 0.981 4 G CA 0.300 45.206 45.100 -0.323 0.000 0.670 4 G HN 0.320 nan 8.290 nan 0.000 0.528 5 V N 0.594 120.028 119.914 -0.799 0.000 2.417 5 V HA 0.818 4.831 4.120 -0.177 0.000 0.291 5 V C -0.372 175.240 176.094 -0.803 0.000 1.024 5 V CA -0.674 61.274 62.300 -0.586 0.000 0.861 5 V CB 1.259 32.915 31.823 -0.279 0.000 0.985 5 V HN 0.247 nan 8.190 nan 0.000 0.436 6 F N 1.116 121.045 119.950 -0.035 0.000 2.565 6 F HA 0.556 4.978 4.527 -0.175 0.000 0.313 6 F C 0.409 176.147 175.800 -0.103 0.000 1.091 6 F CA -0.748 57.229 58.000 -0.038 0.000 0.915 6 F CB 2.174 41.158 39.000 -0.026 0.000 1.208 6 F HN 0.244 nan 8.300 nan 0.000 0.453 7 T N 4.350 118.969 114.554 0.107 0.000 2.753 7 T HA 0.566 4.810 4.350 -0.177 0.000 0.297 7 T C -0.315 174.332 174.700 -0.087 0.000 0.981 7 T CA -0.344 61.750 62.100 -0.011 0.000 0.956 7 T CB 0.296 69.170 68.868 0.009 0.000 0.936 7 T HN 0.165 nan 8.240 nan 0.000 0.463 8 L N 5.648 126.693 121.223 -0.296 0.000 2.387 8 L HA 0.518 4.752 4.340 -0.177 0.000 0.266 8 L C -1.802 174.881 176.870 -0.311 0.000 1.059 8 L CA -2.259 52.237 54.840 -0.573 0.000 0.801 8 L CB 0.142 41.598 42.059 -1.004 0.000 1.223 8 L HN 0.366 nan 8.230 nan 0.000 0.456 9 P HA 0.083 nan 4.420 nan 0.000 0.267 9 P C -0.974 176.243 177.300 -0.137 0.000 1.200 9 P CA -0.381 62.649 63.100 -0.117 0.000 0.772 9 P CB 0.392 32.071 31.700 -0.035 0.000 0.855 10 A N 3.013 125.790 122.820 -0.073 0.000 2.483 10 A HA 0.092 4.306 4.320 -0.177 0.000 0.238 10 A C 0.890 178.449 177.584 -0.042 0.000 1.070 10 A CA -0.139 51.864 52.037 -0.057 0.000 0.770 10 A CB -0.727 18.254 19.000 -0.031 0.000 1.008 10 A HN 0.725 nan 8.150 nan 0.000 0.497 11 N N -0.200 118.484 118.700 -0.028 0.000 2.727 11 N HA -0.133 4.501 4.740 -0.177 0.000 0.249 11 N C -0.518 174.991 175.510 -0.003 0.000 1.048 11 N CA 1.647 54.691 53.050 -0.009 0.000 0.714 11 N CB -1.504 36.980 38.487 -0.005 0.000 0.959 11 N HN 0.703 nan 8.380 nan 0.000 0.544 12 T N 0.592 115.142 114.554 -0.007 0.000 2.824 12 T HA 0.368 4.612 4.350 -0.177 0.000 0.282 12 T C 0.620 175.364 174.700 0.073 0.000 0.993 12 T CA -0.695 61.409 62.100 0.007 0.000 0.967 12 T CB 1.933 70.764 68.868 -0.062 0.000 0.960 12 T HN 0.051 nan 8.240 nan 0.000 0.441 13 R N 2.042 122.583 120.500 0.068 0.000 2.543 13 R HA 0.517 4.751 4.340 -0.177 0.000 0.277 13 R C -0.498 175.910 176.300 0.179 0.000 1.074 13 R CA -0.158 55.976 56.100 0.055 0.000 1.076 13 R CB 0.251 30.556 30.300 0.009 0.000 0.993 13 R HN 0.644 nan 8.270 nan 0.000 0.459 14 F N -1.752 118.202 119.950 0.007 0.000 2.613 14 F HA 0.661 5.206 4.527 0.029 0.000 0.310 14 F C -0.174 175.669 175.800 0.071 0.000 1.085 14 F CA -1.405 56.636 58.000 0.067 0.000 0.945 14 F CB 1.086 40.098 39.000 0.021 0.000 1.298 14 F HN 0.483 nan 8.300 nan 0.000 0.455 15 G N 0.812 109.750 108.800 0.230 0.000 2.400 15 G HA2 0.550 4.404 3.960 -0.177 0.000 0.301 15 G HA3 0.550 4.404 3.960 -0.177 0.000 0.301 15 G C -1.800 173.259 174.900 0.265 0.000 1.154 15 G CA -0.944 44.232 45.100 0.126 0.000 0.852 15 G HN 1.023 nan 8.290 nan 0.000 0.511 16 V N 1.400 121.432 119.914 0.197 0.000 2.577 16 V HA 0.804 4.818 4.120 -0.177 0.000 0.303 16 V C -0.618 175.611 176.094 0.225 0.000 1.042 16 V CA -0.364 62.112 62.300 0.293 0.000 0.872 16 V CB 2.209 34.259 31.823 0.380 0.000 0.998 16 V HN 0.851 nan 8.190 nan 0.000 0.423 17 T N 5.900 120.543 114.554 0.148 0.000 2.921 17 T HA 0.817 5.061 4.350 -0.177 0.000 0.297 17 T C -0.590 174.023 174.700 -0.146 0.000 1.013 17 T CA -0.056 61.972 62.100 -0.121 0.000 0.990 17 T CB 1.618 70.386 68.868 -0.167 0.000 1.023 17 T HN 1.149 nan 8.240 nan 0.000 0.447 18 A N 2.755 125.368 122.820 -0.346 0.000 2.365 18 A HA 0.937 5.151 4.320 -0.177 0.000 0.318 18 A C -1.381 175.940 177.584 -0.438 0.000 1.091 18 A CA -0.664 51.276 52.037 -0.161 0.000 0.763 18 A CB 0.768 19.857 19.000 0.149 0.000 1.248 18 A HN 0.679 nan 8.150 nan 0.000 0.442 19 F N 0.529 120.507 119.950 0.046 0.000 2.546 19 F HA 0.733 5.158 4.527 -0.170 0.000 0.320 19 F C 0.551 176.374 175.800 0.039 0.000 1.076 19 F CA -0.500 57.516 58.000 0.026 0.000 0.928 19 F CB 2.422 41.438 39.000 0.027 0.000 1.189 19 F HN 0.714 nan 8.300 nan 0.000 0.465 20 A N 1.701 124.644 122.820 0.205 0.000 2.350 20 A HA 0.739 4.953 4.320 -0.177 0.000 0.324 20 A C -0.839 176.808 177.584 0.104 0.000 1.118 20 A CA -0.663 51.451 52.037 0.128 0.000 0.783 20 A CB 0.864 19.913 19.000 0.083 0.000 1.236 20 A HN 0.794 nan 8.150 nan 0.000 0.457 21 N N 1.117 119.862 118.700 0.075 0.000 2.716 21 N HA 0.343 4.977 4.740 -0.177 0.000 0.245 21 N C -1.330 174.197 175.510 0.030 0.000 1.495 21 N CA 0.036 53.115 53.050 0.048 0.000 0.759 21 N CB 1.419 39.931 38.487 0.041 0.000 1.261 21 N HN 0.630 nan 8.380 nan 0.000 0.515 22 S N -0.639 115.077 115.700 0.026 0.000 2.578 22 S HA 0.174 4.538 4.470 -0.177 0.000 0.272 22 S C 0.784 175.392 174.600 0.014 0.000 1.145 22 S CA -0.319 57.889 58.200 0.013 0.000 0.835 22 S CB 0.745 63.951 63.200 0.010 0.000 1.104 22 S HN 0.258 nan 8.310 nan 0.000 0.458 23 S N 1.624 117.329 115.700 0.007 0.000 2.447 23 S HA 0.207 4.571 4.470 -0.177 0.000 0.233 23 S C 1.038 175.643 174.600 0.009 0.000 1.006 23 S CA 0.546 58.751 58.200 0.008 0.000 0.957 23 S CB -0.716 62.487 63.200 0.004 0.000 0.773 23 S HN 1.164 nan 8.310 nan 0.000 0.507 24 G N 0.884 109.689 108.800 0.008 0.000 2.420 24 G HA2 0.468 4.322 3.960 -0.177 0.000 0.284 24 G HA3 0.468 4.322 3.960 -0.177 0.000 0.284 24 G C -0.585 174.325 174.900 0.017 0.000 1.177 24 G CA -0.566 44.539 45.100 0.010 0.000 0.841 24 G HN 0.205 nan 8.290 nan 0.000 0.527 25 T N 2.897 117.462 114.554 0.018 0.000 2.799 25 T HA 0.158 4.402 4.350 -0.177 0.000 0.296 25 T C 0.201 174.920 174.700 0.031 0.000 0.947 25 T CA 0.070 62.185 62.100 0.025 0.000 1.141 25 T CB 0.688 69.570 68.868 0.023 0.000 0.891 25 T HN 0.378 nan 8.240 nan 0.000 0.533 26 Q N 2.605 122.430 119.800 0.042 0.000 2.243 26 Q HA 0.357 4.591 4.340 -0.177 0.000 0.252 26 Q C -0.220 175.817 176.000 0.062 0.000 0.909 26 Q CA -0.166 55.669 55.803 0.053 0.000 0.922 26 Q CB 1.471 30.251 28.738 0.069 0.000 1.215 26 Q HN 0.527 nan 8.270 nan 0.000 0.427 27 T N 1.832 116.419 114.554 0.055 0.000 2.791 27 T HA 0.424 4.667 4.350 -0.177 0.000 0.288 27 T C -0.308 174.424 174.700 0.055 0.000 0.999 27 T CA -0.443 61.690 62.100 0.055 0.000 0.952 27 T CB 1.041 69.928 68.868 0.032 0.000 0.938 27 T HN 0.211 nan 8.240 nan 0.000 0.444 28 V N 5.212 125.168 119.914 0.070 0.000 2.370 28 V HA 0.436 4.450 4.120 -0.177 0.000 0.283 28 V C -0.148 175.911 176.094 -0.058 0.000 1.023 28 V CA -1.000 61.331 62.300 0.053 0.000 0.857 28 V CB 1.295 33.210 31.823 0.153 0.000 0.985 28 V HN 0.748 nan 8.190 nan 0.000 0.443 29 N N 3.294 121.966 118.700 -0.047 0.000 2.399 29 N HA 0.581 5.215 4.740 -0.177 0.000 0.295 29 N C -0.918 174.550 175.510 -0.069 0.000 1.048 29 N CA -0.315 52.683 53.050 -0.088 0.000 0.886 29 N CB 2.465 40.925 38.487 -0.045 0.000 1.185 29 N HN 0.377 nan 8.380 nan 0.000 0.487 30 V N 3.152 123.001 119.914 -0.109 0.000 2.378 30 V HA 0.439 4.452 4.120 -0.177 0.000 0.288 30 V C -0.281 175.811 176.094 -0.004 0.000 1.016 30 V CA -0.737 61.548 62.300 -0.024 0.000 0.840 30 V CB 1.248 33.057 31.823 -0.023 0.000 0.994 30 V HN 0.404 nan 8.190 nan 0.000 0.431 31 L N 5.579 126.819 121.223 0.028 0.000 2.307 31 L HA 0.675 4.909 4.340 -0.177 0.000 0.284 31 L C -0.304 176.594 176.870 0.047 0.000 1.023 31 L CA -0.430 54.423 54.840 0.021 0.000 0.810 31 L CB 1.917 43.979 42.059 0.004 0.000 1.231 31 L HN 0.362 nan 8.230 nan 0.000 0.423 32 V N 2.992 122.934 119.914 0.047 0.000 2.409 32 V HA 0.348 4.362 4.120 -0.177 0.000 0.291 32 V C 0.384 176.490 176.094 0.020 0.000 1.020 32 V CA -0.675 61.659 62.300 0.056 0.000 0.848 32 V CB 1.361 33.244 31.823 0.100 0.000 0.990 32 V HN 0.876 nan 8.190 nan 0.000 0.430 33 N N 4.800 123.503 118.700 0.005 0.000 2.727 33 N HA -0.226 4.408 4.740 -0.177 0.000 0.249 33 N C 0.663 176.170 175.510 -0.006 0.000 1.048 33 N CA 1.145 54.191 53.050 -0.005 0.000 0.714 33 N CB -0.912 37.572 38.487 -0.004 0.000 0.959 33 N HN 0.919 nan 8.380 nan 0.000 0.544 34 N N -2.188 116.508 118.700 -0.007 0.000 2.878 34 N HA -0.198 4.436 4.740 -0.177 0.000 0.247 34 N C -1.204 174.302 175.510 -0.007 0.000 1.021 34 N CA 1.365 54.410 53.050 -0.009 0.000 0.873 34 N CB -0.664 37.816 38.487 -0.012 0.000 1.128 34 N HN 0.597 nan 8.380 nan 0.000 0.571 35 E N 0.416 120.613 120.200 -0.004 0.000 2.222 35 E HA 0.320 4.563 4.350 -0.177 0.000 0.267 35 E C -0.198 176.396 176.600 -0.009 0.000 0.884 35 E CA -0.362 56.034 56.400 -0.007 0.000 0.764 35 E CB 1.328 31.024 29.700 -0.007 0.000 1.169 35 E HN -0.052 nan 8.360 nan 0.000 0.413 36 T N 1.906 116.450 114.554 -0.017 0.000 2.871 36 T HA 0.200 4.443 4.350 -0.177 0.000 0.296 36 T C 0.838 175.518 174.700 -0.034 0.000 0.998 36 T CA 0.510 62.592 62.100 -0.030 0.000 1.162 36 T CB 0.600 69.445 68.868 -0.038 0.000 0.947 36 T HN 0.563 nan 8.240 nan 0.000 0.536 37 A N 2.535 125.329 122.820 -0.043 0.000 2.211 37 A HA 0.745 4.959 4.320 -0.177 0.000 0.208 37 A C 0.860 178.388 177.584 -0.093 0.000 1.250 37 A CA 0.373 52.381 52.037 -0.048 0.000 0.935 37 A CB 0.532 19.523 19.000 -0.016 0.000 0.982 37 A HN 0.964 nan 8.150 nan 0.000 0.490 38 A N -1.118 121.607 122.820 -0.157 0.000 2.574 38 A HA 0.681 4.894 4.320 -0.177 0.000 0.297 38 A C -0.855 176.486 177.584 -0.404 0.000 1.062 38 A CA -0.254 51.608 52.037 -0.291 0.000 0.686 38 A CB 0.989 19.747 19.000 -0.403 0.000 1.285 38 A HN 0.168 nan 8.150 nan 0.000 0.403 39 T N 1.564 115.861 114.554 -0.428 0.000 2.991 39 T HA 0.660 4.904 4.350 -0.177 0.000 0.303 39 T C -1.416 173.132 174.700 -0.253 0.000 1.015 39 T CA -0.090 61.802 62.100 -0.346 0.000 1.007 39 T CB 0.483 69.275 68.868 -0.128 0.000 1.034 39 T HN 0.385 nan 8.240 nan 0.000 0.446 40 F N 1.221 121.174 119.950 0.005 0.000 2.522 40 F HA 0.823 5.223 4.527 -0.211 0.000 0.324 40 F C 0.582 176.383 175.800 0.001 0.000 1.077 40 F CA -1.239 56.758 58.000 -0.004 0.000 0.944 40 F CB 2.145 41.136 39.000 -0.014 0.000 1.175 40 F HN 0.467 nan 8.300 nan 0.000 0.468 41 S N 0.435 116.254 115.700 0.198 0.000 2.546 41 S HA 0.924 5.287 4.470 -0.177 0.000 0.274 41 S C -0.609 174.037 174.600 0.076 0.000 1.121 41 S CA -0.067 58.199 58.200 0.110 0.000 0.887 41 S CB 1.700 64.944 63.200 0.073 0.000 1.094 41 S HN 1.276 nan 8.310 nan 0.000 0.474 42 G N 2.016 110.850 108.800 0.058 0.000 2.328 42 G HA2 0.441 4.295 3.960 -0.177 0.000 0.295 42 G HA3 0.441 4.295 3.960 -0.177 0.000 0.295 42 G C -2.396 172.526 174.900 0.036 0.000 1.413 42 G CA -0.435 44.687 45.100 0.036 0.000 0.817 42 G HN 0.639 nan 8.290 nan 0.000 0.546 43 Q N 0.025 119.842 119.800 0.028 0.000 2.304 43 Q HA 0.709 4.943 4.340 -0.177 0.000 0.270 43 Q C -1.421 174.596 176.000 0.028 0.000 1.035 43 Q CA -0.629 55.191 55.803 0.028 0.000 0.781 43 Q CB 1.939 30.691 28.738 0.022 0.000 1.261 43 Q HN 1.004 nan 8.270 nan 0.000 0.444 44 S N 1.307 117.027 115.700 0.034 0.000 2.537 44 S HA 0.479 4.843 4.470 -0.177 0.000 0.271 44 S C -0.222 174.399 174.600 0.035 0.000 1.148 44 S CA 0.044 58.264 58.200 0.035 0.000 0.868 44 S CB 1.273 64.501 63.200 0.046 0.000 1.115 44 S HN 0.640 nan 8.310 nan 0.000 0.461 45 T N 0.554 115.125 114.554 0.028 0.000 3.176 45 T HA 0.374 4.618 4.350 -0.177 0.000 0.263 45 T C 0.112 174.827 174.700 0.025 0.000 1.021 45 T CA -0.337 61.778 62.100 0.025 0.000 0.905 45 T CB -0.342 68.536 68.868 0.016 0.000 1.057 45 T HN 0.436 nan 8.240 nan 0.000 0.558 46 N N 2.058 120.778 118.700 0.033 0.000 2.365 46 N HA 0.206 4.840 4.740 -0.177 0.000 0.257 46 N C 0.063 175.603 175.510 0.050 0.000 1.287 46 N CA -0.185 52.884 53.050 0.032 0.000 0.882 46 N CB 0.430 38.933 38.487 0.027 0.000 1.250 46 N HN 0.339 nan 8.380 nan 0.000 0.507 47 N N 0.374 119.116 118.700 0.070 0.000 2.776 47 N HA -0.199 4.435 4.740 -0.177 0.000 0.250 47 N C -0.381 175.258 175.510 0.215 0.000 1.112 47 N CA 0.701 53.823 53.050 0.121 0.000 0.733 47 N CB -1.015 37.492 38.487 0.034 0.000 1.097 47 N HN 0.431 nan 8.380 nan 0.000 0.558 48 A N -0.491 122.413 122.820 0.139 0.000 2.498 48 A HA 0.371 4.585 4.320 -0.177 0.000 0.239 48 A C 0.672 178.311 177.584 0.092 0.000 1.068 48 A CA 0.042 52.142 52.037 0.105 0.000 0.766 48 A CB 0.544 19.571 19.000 0.045 0.000 1.003 48 A HN 0.275 nan 8.150 nan 0.000 0.497 49 V N 4.039 123.950 119.914 -0.005 0.000 2.450 49 V HA 0.006 4.019 4.120 -0.177 0.000 0.281 49 V C 1.369 177.335 176.094 -0.213 0.000 1.019 49 V CA 1.063 63.211 62.300 -0.254 0.000 1.062 49 V CB 0.102 31.753 31.823 -0.288 0.000 0.979 49 V HN 0.784 nan 8.190 nan 0.000 0.477 50 I N 2.247 122.671 120.570 -0.243 0.000 3.860 50 I HA 0.633 4.697 4.170 -0.177 0.000 0.319 50 I C 0.787 176.699 176.117 -0.341 0.000 1.279 50 I CA 0.354 61.547 61.300 -0.177 0.000 1.220 50 I CB 0.319 38.292 38.000 -0.045 0.000 1.027 50 I HN 0.612 nan 8.210 nan 0.000 0.428 51 G N -0.041 108.340 108.800 -0.698 0.000 2.556 51 G HA2 0.461 4.314 3.960 -0.177 0.000 0.294 51 G HA3 0.461 4.314 3.960 -0.177 0.000 0.294 51 G C -1.504 172.585 174.900 -1.352 0.000 1.516 51 G CA -0.210 44.090 45.100 -1.332 0.000 0.824 51 G HN 0.012 nan 8.290 nan 0.000 0.535 52 T N -0.603 113.389 114.554 -0.937 0.000 2.923 52 T HA 0.759 5.002 4.350 -0.177 0.000 0.311 52 T C -1.084 173.538 174.700 -0.131 0.000 1.183 52 T CA -0.346 61.483 62.100 -0.450 0.000 1.020 52 T CB 2.022 70.723 68.868 -0.279 0.000 1.165 52 T HN 0.876 nan 8.240 nan 0.000 0.482 53 Q N 1.776 121.614 119.800 0.063 0.000 2.633 53 Q HA 0.659 4.893 4.340 -0.177 0.000 0.289 53 Q C -2.060 173.932 176.000 -0.012 0.000 0.940 53 Q CA -0.794 55.061 55.803 0.086 0.000 0.785 53 Q CB 2.223 31.100 28.738 0.231 0.000 1.467 53 Q HN 0.541 nan 8.270 nan 0.000 0.401 54 V N 3.134 122.999 119.914 -0.081 0.000 2.417 54 V HA 0.566 4.579 4.120 -0.177 0.000 0.291 54 V C -0.461 175.459 176.094 -0.289 0.000 1.024 54 V CA -0.449 61.741 62.300 -0.184 0.000 0.861 54 V CB 1.284 33.041 31.823 -0.110 0.000 0.985 54 V HN 0.625 nan 8.190 nan 0.000 0.436 55 L N 3.448 124.308 121.223 -0.605 0.000 2.279 55 L HA 0.657 4.891 4.340 -0.177 0.000 0.262 55 L C -0.267 176.279 176.870 -0.540 0.000 1.019 55 L CA -0.763 53.714 54.840 -0.605 0.000 0.823 55 L CB 2.194 43.777 42.059 -0.793 0.000 1.358 55 L HN 0.531 nan 8.230 nan 0.000 0.432 56 N N -0.350 118.228 118.700 -0.204 0.000 2.372 56 N HA 0.125 4.758 4.740 -0.177 0.000 0.291 56 N C 0.520 176.129 175.510 0.165 0.000 1.024 56 N CA -0.108 52.935 53.050 -0.012 0.000 0.873 56 N CB 2.052 40.528 38.487 -0.018 0.000 1.206 56 N HN 0.678 nan 8.380 nan 0.000 0.486 57 S N 1.862 117.710 115.700 0.246 0.000 2.515 57 S HA 0.112 4.476 4.470 -0.177 0.000 0.231 57 S C 1.164 175.788 174.600 0.041 0.000 0.987 57 S CA 0.550 58.844 58.200 0.156 0.000 0.936 57 S CB -0.656 62.503 63.200 -0.067 0.000 0.766 57 S HN 1.009 nan 8.310 nan 0.000 0.528 58 G N 1.375 110.193 108.800 0.030 0.000 2.752 58 G HA2 -0.304 3.550 3.960 -0.177 0.000 0.234 58 G HA3 -0.304 3.550 3.960 -0.177 0.000 0.234 58 G C 0.745 175.639 174.900 -0.010 0.000 1.367 58 G CA 0.547 45.651 45.100 0.007 0.000 0.879 58 G HN 1.230 nan 8.290 nan 0.000 0.563 59 S N -0.980 114.715 115.700 -0.010 0.000 2.399 59 S HA -0.082 4.282 4.470 -0.177 0.000 0.231 59 S C 2.535 177.123 174.600 -0.020 0.000 1.022 59 S CA 2.383 60.575 58.200 -0.013 0.000 0.983 59 S CB -0.451 62.744 63.200 -0.010 0.000 0.803 59 S HN 2.246 nan 8.310 nan 0.000 0.480 60 S N 0.556 116.242 115.700 -0.023 0.000 2.458 60 S HA 0.390 4.754 4.470 -0.177 0.000 0.223 60 S C 1.869 176.441 174.600 -0.047 0.000 1.019 60 S CA 0.729 58.911 58.200 -0.029 0.000 0.937 60 S CB -0.868 62.318 63.200 -0.024 0.000 0.788 60 S HN 1.497 nan 8.310 nan 0.000 0.511 61 G N 1.513 110.276 108.800 -0.063 0.000 2.189 61 G HA2 -0.344 3.510 3.960 -0.177 0.000 0.267 61 G HA3 -0.344 3.510 3.960 -0.177 0.000 0.267 61 G C 0.009 174.830 174.900 -0.131 0.000 0.975 61 G CA 0.636 45.666 45.100 -0.117 0.000 0.644 61 G HN 0.771 nan 8.290 nan 0.000 0.537 62 K N 0.556 120.908 120.400 -0.080 0.000 2.312 62 K HA 0.516 4.729 4.320 -0.177 0.000 0.287 62 K C -0.291 176.270 176.600 -0.066 0.000 1.062 62 K CA -0.417 55.830 56.287 -0.067 0.000 0.934 62 K CB 0.744 33.218 32.500 -0.043 0.000 1.027 62 K HN 0.041 nan 8.250 nan 0.000 0.478 63 V N 4.773 124.644 119.914 -0.073 0.000 2.540 63 V HA 0.290 4.303 4.120 -0.177 0.000 0.302 63 V C -0.650 175.463 176.094 0.032 0.000 1.035 63 V CA -0.800 61.476 62.300 -0.039 0.000 0.873 63 V CB 1.545 33.243 31.823 -0.209 0.000 0.992 63 V HN 0.823 nan 8.190 nan 0.000 0.428 64 Q N 3.017 122.840 119.800 0.039 0.000 2.356 64 Q HA 0.727 4.960 4.340 -0.177 0.000 0.270 64 Q C -1.921 174.119 176.000 0.067 0.000 1.058 64 Q CA -0.506 55.306 55.803 0.015 0.000 0.802 64 Q CB 2.514 31.238 28.738 -0.025 0.000 1.303 64 Q HN 0.569 nan 8.270 nan 0.000 0.444 65 V N 3.830 123.796 119.914 0.088 0.000 2.435 65 V HA 0.405 4.418 4.120 -0.177 0.000 0.290 65 V C -0.596 175.535 176.094 0.062 0.000 1.030 65 V CA -0.497 61.869 62.300 0.111 0.000 0.881 65 V CB 1.626 33.573 31.823 0.207 0.000 0.983 65 V HN 0.821 nan 8.190 nan 0.000 0.445 66 Q N 2.893 122.721 119.800 0.047 0.000 2.377 66 Q HA 0.803 5.036 4.340 -0.177 0.000 0.271 66 Q C -1.533 174.495 176.000 0.046 0.000 1.077 66 Q CA -0.754 55.071 55.803 0.036 0.000 0.820 66 Q CB 3.054 31.800 28.738 0.015 0.000 1.347 66 Q HN 0.548 nan 8.270 nan 0.000 0.444 67 V N 1.065 121.008 119.914 0.049 0.000 2.709 67 V HA 0.629 4.642 4.120 -0.177 0.000 0.308 67 V C -0.753 175.362 176.094 0.035 0.000 1.062 67 V CA -0.566 61.766 62.300 0.052 0.000 0.901 67 V CB 2.100 33.966 31.823 0.072 0.000 1.003 67 V HN 0.779 nan 8.190 nan 0.000 0.425 68 S N 2.211 117.929 115.700 0.030 0.000 2.595 68 S HA 0.802 5.166 4.470 -0.177 0.000 0.281 68 S C -1.038 173.574 174.600 0.020 0.000 1.117 68 S CA -0.652 57.559 58.200 0.020 0.000 0.873 68 S CB 2.336 65.544 63.200 0.014 0.000 1.108 68 S HN 0.468 nan 8.310 nan 0.000 0.477 69 V N 3.270 123.191 119.914 0.012 0.000 2.443 69 V HA 0.416 4.430 4.120 -0.177 0.000 0.293 69 V C -0.514 175.585 176.094 0.008 0.000 1.021 69 V CA -0.897 61.410 62.300 0.011 0.000 0.848 69 V CB 1.221 33.047 31.823 0.006 0.000 0.998 69 V HN 0.978 nan 8.190 nan 0.000 0.424 70 N N 4.222 122.928 118.700 0.010 0.000 2.716 70 N HA -0.233 4.401 4.740 -0.177 0.000 0.250 70 N C 1.232 176.746 175.510 0.006 0.000 1.033 70 N CA 1.594 54.649 53.050 0.008 0.000 0.727 70 N CB -1.041 37.450 38.487 0.006 0.000 0.950 70 N HN 1.532 nan 8.380 nan 0.000 0.541 71 G N -0.837 107.967 108.800 0.007 0.000 2.225 71 G HA2 -0.391 3.463 3.960 -0.177 0.000 0.254 71 G HA3 -0.391 3.463 3.960 -0.177 0.000 0.254 71 G C 0.104 175.007 174.900 0.005 0.000 0.988 71 G CA 0.503 45.606 45.100 0.005 0.000 0.625 71 G HN 0.689 nan 8.290 nan 0.000 0.527 72 R N 1.672 122.174 120.500 0.004 0.000 2.216 72 R HA 0.492 4.725 4.340 -0.177 0.000 0.332 72 R C -2.461 173.841 176.300 0.004 0.000 1.056 72 R CA -1.785 54.317 56.100 0.003 0.000 0.901 72 R CB 0.798 31.098 30.300 0.000 0.000 1.039 72 R HN 0.083 nan 8.270 nan 0.000 0.456 73 P HA 0.043 nan 4.420 nan 0.000 0.271 73 P C -0.912 176.394 177.300 0.010 0.000 1.216 73 P CA 0.073 63.180 63.100 0.010 0.000 0.771 73 P CB 1.241 32.947 31.700 0.011 0.000 0.864 74 S N 1.578 117.286 115.700 0.013 0.000 2.584 74 S HA 0.144 4.507 4.470 -0.177 0.000 0.273 74 S C 0.030 174.649 174.600 0.030 0.000 1.311 74 S CA -0.279 57.925 58.200 0.005 0.000 1.034 74 S CB 0.178 63.380 63.200 0.004 0.000 0.939 74 S HN 0.462 nan 8.310 nan 0.000 0.513 75 D N 1.361 121.780 120.400 0.032 0.000 2.350 75 D HA 0.316 4.850 4.640 -0.177 0.000 0.249 75 D C -0.650 175.781 176.300 0.218 0.000 1.119 75 D CA 0.043 54.114 54.000 0.119 0.000 0.886 75 D CB 0.362 41.265 40.800 0.172 0.000 1.195 75 D HN 0.282 nan 8.370 nan 0.000 0.437 76 L N 2.952 124.295 121.223 0.200 0.000 2.334 76 L HA 0.689 4.923 4.340 -0.177 0.000 0.270 76 L C -0.510 176.458 176.870 0.162 0.000 1.018 76 L CA -1.272 53.689 54.840 0.201 0.000 0.811 76 L CB 1.877 44.002 42.059 0.110 0.000 1.271 76 L HN 0.175 nan 8.230 nan 0.000 0.443 77 V N 1.198 121.196 119.914 0.139 0.000 2.760 77 V HA 0.777 4.790 4.120 -0.177 0.000 0.309 77 V C -0.767 175.378 176.094 0.085 0.000 1.077 77 V CA -0.000 62.312 62.300 0.021 0.000 0.910 77 V CB 2.297 34.019 31.823 -0.168 0.000 1.008 77 V HN 0.977 nan 8.190 nan 0.000 0.424 78 S N 4.527 120.277 115.700 0.082 0.000 2.596 78 S HA 1.028 5.391 4.470 -0.177 0.000 0.270 78 S C -0.709 174.000 174.600 0.182 0.000 1.155 78 S CA -0.168 58.144 58.200 0.187 0.000 0.827 78 S CB 1.934 65.274 63.200 0.234 0.000 1.130 78 S HN 2.232 nan 8.310 nan 0.000 0.467 79 A N 0.468 123.454 122.820 0.276 0.000 2.586 79 A HA 0.782 4.996 4.320 -0.177 0.000 0.290 79 A C -1.717 176.025 177.584 0.264 0.000 1.086 79 A CA -0.700 51.479 52.037 0.237 0.000 0.665 79 A CB 1.471 20.538 19.000 0.112 0.000 1.279 79 A HN 0.957 nan 8.150 nan 0.000 0.423 80 Q N 0.528 120.453 119.800 0.208 0.000 2.337 80 Q HA 0.705 4.938 4.340 -0.177 0.000 0.266 80 Q C -1.809 174.230 176.000 0.066 0.000 1.023 80 Q CA -0.619 55.254 55.803 0.116 0.000 0.829 80 Q CB 2.013 30.856 28.738 0.175 0.000 1.306 80 Q HN 0.702 nan 8.270 nan 0.000 0.449 81 V N 4.955 124.894 119.914 0.041 0.000 2.656 81 V HA 0.545 4.559 4.120 -0.177 0.000 0.307 81 V C -0.541 175.574 176.094 0.034 0.000 1.051 81 V CA -0.685 61.637 62.300 0.038 0.000 0.893 81 V CB 1.956 33.789 31.823 0.017 0.000 0.999 81 V HN 0.727 nan 8.190 nan 0.000 0.426 82 I N 5.049 125.621 120.570 0.004 0.000 2.418 82 I HA 0.489 4.553 4.170 -0.177 0.000 0.287 82 I C -0.788 175.329 176.117 -0.000 0.000 1.008 82 I CA -0.459 60.817 61.300 -0.040 0.000 1.104 82 I CB 1.769 39.730 38.000 -0.065 0.000 1.264 82 I HN 0.310 nan 8.210 nan 0.000 0.438 83 L N 4.770 126.002 121.223 0.016 0.000 2.325 83 L HA 0.346 4.580 4.340 -0.177 0.000 0.278 83 L C 1.132 177.998 176.870 -0.006 0.000 1.023 83 L CA -0.511 54.344 54.840 0.026 0.000 0.811 83 L CB 1.598 43.707 42.059 0.083 0.000 1.249 83 L HN 0.735 nan 8.230 nan 0.000 0.431 84 T N 2.152 116.704 114.554 -0.003 0.000 3.799 84 T HA -0.273 3.970 4.350 -0.177 0.000 0.358 84 T C 0.999 175.689 174.700 -0.015 0.000 0.759 84 T CA 1.296 63.391 62.100 -0.008 0.000 1.869 84 T CB -1.175 67.690 68.868 -0.005 0.000 1.837 84 T HN 0.904 nan 8.240 nan 0.000 0.762 85 N N -0.590 118.098 118.700 -0.019 0.000 2.713 85 N HA -0.175 4.459 4.740 -0.177 0.000 0.251 85 N C 0.523 176.014 175.510 -0.032 0.000 1.117 85 N CA 2.192 55.231 53.050 -0.019 0.000 0.770 85 N CB -0.499 37.984 38.487 -0.006 0.000 1.137 85 N HN 0.819 nan 8.380 nan 0.000 0.566 86 E N -1.567 118.598 120.200 -0.058 0.000 2.717 86 E HA 0.166 4.410 4.350 -0.177 0.000 0.204 86 E C -0.087 176.412 176.600 -0.167 0.000 0.911 86 E CA -0.191 56.163 56.400 -0.077 0.000 1.370 86 E CB 0.016 29.685 29.700 -0.051 0.000 1.315 86 E HN 0.233 nan 8.360 nan 0.000 0.643 87 L N 2.905 124.014 121.223 -0.190 0.000 2.264 87 L HA 0.361 4.595 4.340 -0.177 0.000 0.289 87 L C -1.105 175.469 176.870 -0.493 0.000 1.044 87 L CA -0.217 54.427 54.840 -0.326 0.000 0.807 87 L CB 0.653 42.592 42.059 -0.200 0.000 1.192 87 L HN -0.142 nan 8.230 nan 0.000 0.425 88 N N 4.708 122.876 118.700 -0.886 0.000 2.362 88 N HA 0.615 5.248 4.740 -0.177 0.000 0.298 88 N C -1.605 173.214 175.510 -1.152 0.000 1.048 88 N CA -0.070 52.310 53.050 -1.117 0.000 0.858 88 N CB 1.232 38.390 38.487 -2.215 0.000 1.218 88 N HN 0.346 nan 8.380 nan 0.000 0.488 89 F N 0.765 120.410 119.950 -0.507 0.000 2.518 89 F HA 0.675 5.100 4.527 -0.168 0.000 0.323 89 F C -0.014 175.614 175.800 -0.286 0.000 1.129 89 F CA -1.065 56.755 58.000 -0.300 0.000 0.920 89 F CB 1.722 40.621 39.000 -0.168 0.000 1.160 89 F HN 0.379 nan 8.300 nan 0.000 0.440 90 A N 5.294 128.040 122.820 -0.123 0.000 2.287 90 A HA 0.859 5.072 4.320 -0.177 0.000 0.317 90 A C -1.151 176.278 177.584 -0.260 0.000 1.220 90 A CA -0.529 51.212 52.037 -0.492 0.000 0.835 90 A CB 0.517 18.773 19.000 -1.240 0.000 1.180 90 A HN 0.797 nan 8.150 nan 0.000 0.500 91 L N 2.792 123.991 121.223 -0.040 0.000 2.346 91 L HA 0.733 4.966 4.340 -0.177 0.000 0.276 91 L C -0.868 176.152 176.870 0.250 0.000 1.006 91 L CA -0.963 53.950 54.840 0.122 0.000 0.817 91 L CB 2.129 44.243 42.059 0.091 0.000 1.272 91 L HN 0.399 nan 8.230 nan 0.000 0.421 92 V N 1.227 121.289 119.914 0.247 0.000 2.638 92 V HA 0.756 4.770 4.120 -0.177 0.000 0.306 92 V C 0.208 176.428 176.094 0.210 0.000 1.052 92 V CA -0.490 61.967 62.300 0.261 0.000 0.885 92 V CB 1.841 33.843 31.823 0.297 0.000 0.999 92 V HN 0.878 nan 8.190 nan 0.000 0.424 93 G N 2.204 111.125 108.800 0.201 0.000 2.511 93 G HA2 0.833 4.686 3.960 -0.177 0.000 0.318 93 G HA3 0.833 4.686 3.960 -0.177 0.000 0.318 93 G C -0.626 174.437 174.900 0.271 0.000 1.210 93 G CA -0.320 44.913 45.100 0.221 0.000 0.969 93 G HN 1.060 nan 8.290 nan 0.000 0.484 94 S N -0.828 115.009 115.700 0.229 0.000 2.537 94 S HA 0.657 5.020 4.470 -0.177 0.000 0.270 94 S C -1.493 173.038 174.600 -0.115 0.000 1.142 94 S CA -0.868 57.412 58.200 0.133 0.000 0.870 94 S CB 2.535 65.792 63.200 0.096 0.000 1.112 94 S HN 0.663 nan 8.310 nan 0.000 0.466 95 E N 0.813 120.807 120.200 -0.342 0.000 2.191 95 E HA 0.468 4.712 4.350 -0.177 0.000 0.263 95 E C -0.613 175.840 176.600 -0.245 0.000 0.881 95 E CA -0.565 55.514 56.400 -0.535 0.000 0.757 95 E CB 1.442 30.407 29.700 -1.225 0.000 1.147 95 E HN 0.706 nan 8.360 nan 0.000 0.414 96 D N 2.428 122.731 120.400 -0.161 0.000 2.398 96 D HA 0.239 4.772 4.640 -0.177 0.000 0.210 96 D C 0.717 176.973 176.300 -0.073 0.000 1.094 96 D CA 0.263 54.212 54.000 -0.085 0.000 0.839 96 D CB 0.548 41.321 40.800 -0.046 0.000 0.963 96 D HN 0.401 nan 8.370 nan 0.000 0.506 97 G N -0.309 108.432 108.800 -0.097 0.000 3.265 97 G HA2 0.364 4.218 3.960 -0.177 0.000 0.171 97 G HA3 0.364 4.218 3.960 -0.177 0.000 0.171 97 G C 0.479 175.341 174.900 -0.064 0.000 1.110 97 G CA 0.167 45.230 45.100 -0.063 0.000 0.855 97 G HN 0.150 nan 8.290 nan 0.000 0.658 98 T N -1.911 112.616 114.554 -0.045 0.000 2.958 98 T HA 0.124 4.367 4.350 -0.177 0.000 0.256 98 T C 1.286 175.977 174.700 -0.014 0.000 0.983 98 T CA 1.242 63.327 62.100 -0.024 0.000 0.924 98 T CB 0.388 69.250 68.868 -0.010 0.000 1.136 98 T HN 0.387 nan 8.240 nan 0.000 0.506 99 D N 1.814 122.200 120.400 -0.024 0.000 2.317 99 D HA -0.040 4.493 4.640 -0.177 0.000 0.211 99 D C 0.392 176.704 176.300 0.019 0.000 0.966 99 D CA 0.155 54.154 54.000 -0.002 0.000 0.876 99 D CB -0.798 39.999 40.800 -0.004 0.000 0.927 99 D HN 0.264 nan 8.370 nan 0.000 0.519 100 N N 1.258 119.954 118.700 -0.008 0.000 2.725 100 N HA -0.167 4.466 4.740 -0.177 0.000 0.249 100 N C 0.089 175.716 175.510 0.195 0.000 1.103 100 N CA 1.191 54.301 53.050 0.101 0.000 0.707 100 N CB -1.617 37.009 38.487 0.232 0.000 1.043 100 N HN 0.628 nan 8.380 nan 0.000 0.553 101 D N -1.266 119.175 120.400 0.069 0.000 2.317 101 D HA -0.139 4.394 4.640 -0.177 0.000 0.211 101 D C 0.705 177.114 176.300 0.181 0.000 0.966 101 D CA 0.413 54.475 54.000 0.104 0.000 0.876 101 D CB -0.419 40.407 40.800 0.043 0.000 0.927 101 D HN 0.544 nan 8.370 nan 0.000 0.519 102 Y N 0.206 120.518 120.300 0.021 0.000 4.079 102 Y HA -0.292 4.151 4.550 -0.179 0.000 0.223 102 Y C 0.662 176.583 175.900 0.035 0.000 1.155 102 Y CA 0.822 58.940 58.100 0.029 0.000 1.805 102 Y CB -2.385 36.092 38.460 0.028 0.000 1.571 102 Y HN 0.365 nan 8.280 nan 0.000 0.654 103 N N -1.935 116.813 118.700 0.080 0.000 2.200 103 N HA 0.053 4.686 4.740 -0.177 0.000 0.224 103 N C 0.662 176.208 175.510 0.060 0.000 1.179 103 N CA 0.551 53.645 53.050 0.074 0.000 0.877 103 N CB 0.188 38.703 38.487 0.048 0.000 1.072 103 N HN 0.229 nan 8.380 nan 0.000 0.519 104 D N 1.056 121.473 120.400 0.028 0.000 2.117 104 D HA -0.001 4.532 4.640 -0.177 0.000 0.197 104 D C 0.234 176.571 176.300 0.062 0.000 0.987 104 D CA 1.172 55.185 54.000 0.022 0.000 0.829 104 D CB 0.125 40.911 40.800 -0.023 0.000 0.961 104 D HN 0.482 nan 8.370 nan 0.000 0.460 105 A N 0.443 123.313 122.820 0.084 0.000 2.356 105 A HA 0.553 4.767 4.320 -0.177 0.000 0.310 105 A C -0.747 176.938 177.584 0.169 0.000 1.075 105 A CA -0.536 51.580 52.037 0.133 0.000 0.746 105 A CB 2.017 21.093 19.000 0.127 0.000 1.221 105 A HN -0.076 nan 8.150 nan 0.000 0.443 106 V N 2.736 122.789 119.914 0.231 0.000 2.495 106 V HA 0.552 4.566 4.120 -0.177 0.000 0.298 106 V C -0.487 175.821 176.094 0.356 0.000 1.031 106 V CA -0.449 62.008 62.300 0.262 0.000 0.871 106 V CB 1.643 33.591 31.823 0.208 0.000 0.988 106 V HN 0.678 nan 8.190 nan 0.000 0.432 107 V N 5.327 125.421 119.914 0.300 0.000 2.487 107 V HA 0.535 4.549 4.120 -0.177 0.000 0.298 107 V C -0.428 175.839 176.094 0.289 0.000 1.028 107 V CA -0.641 61.839 62.300 0.300 0.000 0.860 107 V CB 2.085 34.070 31.823 0.270 0.000 0.991 107 V HN 0.576 nan 8.190 nan 0.000 0.427 108 V N 6.234 126.332 119.914 0.308 0.000 2.448 108 V HA 0.538 4.551 4.120 -0.177 0.000 0.295 108 V C -0.280 175.961 176.094 0.246 0.000 1.025 108 V CA -0.374 62.093 62.300 0.278 0.000 0.859 108 V CB 1.778 33.811 31.823 0.350 0.000 0.988 108 V HN 0.695 nan 8.190 nan 0.000 0.431 109 I N 6.334 127.021 120.570 0.195 0.000 2.404 109 I HA 0.518 4.582 4.170 -0.177 0.000 0.293 109 I C -0.424 175.815 176.117 0.202 0.000 0.992 109 I CA -0.345 61.094 61.300 0.232 0.000 1.149 109 I CB 1.739 39.816 38.000 0.129 0.000 1.315 109 I HN 0.772 nan 8.210 nan 0.000 0.446 110 N N 6.413 125.255 118.700 0.238 0.000 2.235 110 N HA 0.539 5.172 4.740 -0.177 0.000 0.293 110 N C -1.720 173.930 175.510 0.234 0.000 1.083 110 N CA -0.694 52.361 53.050 0.009 0.000 0.801 110 N CB 2.467 40.853 38.487 -0.168 0.000 1.559 110 N HN 0.738 nan 8.380 nan 0.000 0.472 111 W N -0.130 121.074 121.300 -0.160 0.000 3.066 111 W HA 0.650 5.196 4.660 -0.190 0.000 0.330 111 W C -3.141 173.301 176.519 -0.129 0.000 1.253 111 W CA -1.485 55.814 57.345 -0.076 0.000 1.187 111 W CB 0.357 29.818 29.460 0.003 0.000 1.434 111 W HN 0.307 nan 8.180 nan 0.000 0.572 112 P HA 0.299 nan 4.420 nan 0.000 0.274 112 P C -0.596 176.767 177.300 0.105 0.000 1.256 112 P CA -0.018 63.215 63.100 0.223 0.000 0.795 112 P CB 1.628 33.422 31.700 0.156 0.000 1.038 113 L N -0.521 120.769 121.223 0.112 0.000 2.376 113 L HA 0.734 4.968 4.340 -0.177 0.000 0.267 113 L C 1.080 177.974 176.870 0.040 0.000 1.035 113 L CA -0.356 54.521 54.840 0.061 0.000 0.800 113 L CB 0.713 42.809 42.059 0.062 0.000 1.290 113 L HN 0.771 nan 8.230 nan 0.000 0.462 114 G N 0.000 108.815 108.800 0.024 0.000 5.446 114 G HA2 0.000 3.854 3.960 -0.177 0.000 0.244 114 G HA3 0.000 3.854 3.960 -0.177 0.000 0.244 114 G CA 0.000 45.111 45.100 0.018 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925