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 2ihc_1_C DATA FIRST_RESID 0 DATA SEQUENCE MXXXXXXSVF AYESSVHSTN VLLSLNDQRK KDVLCDVTIF VEGQRFRAHR DATA SEQUENCE SVLAACSSYF HSRIVXXXXX ELNITLPEEV TVKGFEPLIQ FAYTAKLILS DATA SEQUENCE KENVDEVCKC VEFLSVHNIE ESCFQFLK 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.330 176.300 0.050 0.000 1.140 0 M CA 0.000 55.328 55.300 0.047 0.000 0.988 0 M CB 0.000 32.636 32.600 0.061 0.000 1.302 8 V N 1.895 121.860 119.914 0.085 0.000 3.087 8 V HA 0.827 4.947 4.120 -0.000 0.000 0.306 8 V C -1.788 174.421 176.094 0.193 0.000 1.187 8 V CA -0.735 61.626 62.300 0.101 0.000 0.999 8 V CB 2.177 34.031 31.823 0.052 0.000 1.049 8 V HN 0.447 nan 8.190 nan 0.000 0.431 9 F N 2.017 121.979 119.950 0.020 0.000 2.588 9 F HA 0.776 5.303 4.527 -0.001 0.000 0.318 9 F C -0.180 175.647 175.800 0.045 0.000 1.155 9 F CA -0.493 57.526 58.000 0.032 0.000 0.967 9 F CB 1.604 40.628 39.000 0.039 0.000 1.236 9 F HN 0.649 nan 8.300 nan 0.000 0.455 10 A N 5.929 128.343 122.820 -0.677 0.000 2.366 10 A HA 0.380 4.700 4.320 -0.000 0.000 0.322 10 A C -1.580 175.609 177.584 -0.658 0.000 1.397 10 A CA -0.379 51.377 52.037 -0.469 0.000 0.984 10 A CB -0.555 18.245 19.000 -0.333 0.000 1.149 10 A HN 0.748 nan 8.150 nan 0.000 0.540 11 Y N 1.933 122.067 120.300 -0.276 0.000 2.319 11 Y HA 0.419 4.969 4.550 0.001 0.000 0.328 11 Y C 0.121 175.985 175.900 -0.061 0.000 1.133 11 Y CA 0.179 58.277 58.100 -0.003 0.000 1.265 11 Y CB 0.679 39.290 38.460 0.251 0.000 1.218 11 Y HN 0.690 nan 8.280 nan 0.000 0.508 12 E N 3.408 123.109 120.200 -0.832 0.000 2.224 12 E HA 0.266 4.616 4.350 -0.000 0.000 0.265 12 E C -1.326 174.806 176.600 -0.780 0.000 0.878 12 E CA -0.843 55.190 56.400 -0.613 0.000 0.759 12 E CB 1.817 31.316 29.700 -0.336 0.000 1.164 12 E HN 0.524 nan 8.360 nan 0.000 0.414 13 S N 1.101 116.533 115.700 -0.447 0.000 2.475 13 S HA 0.120 4.590 4.470 -0.000 0.000 0.281 13 S C 0.946 175.502 174.600 -0.073 0.000 1.198 13 S CA -0.388 57.700 58.200 -0.186 0.000 1.063 13 S CB 0.728 63.966 63.200 0.065 0.000 0.972 13 S HN 0.584 nan 8.310 nan 0.000 0.486 14 S N 3.746 119.418 115.700 -0.047 0.000 2.558 14 S HA 0.047 4.517 4.470 -0.000 0.000 0.217 14 S C 1.163 175.773 174.600 0.017 0.000 0.975 14 S CA 0.271 58.460 58.200 -0.019 0.000 0.912 14 S CB 0.332 63.518 63.200 -0.024 0.000 0.776 14 S HN 0.569 nan 8.310 nan 0.000 0.526 15 V N 0.673 120.617 119.914 0.050 0.000 3.621 15 V HA 0.194 4.314 4.120 -0.000 0.000 0.263 15 V C 2.036 178.175 176.094 0.075 0.000 1.272 15 V CA 0.729 63.062 62.300 0.055 0.000 1.080 15 V CB -0.186 31.674 31.823 0.061 0.000 0.816 15 V HN 0.704 nan 8.190 nan 0.000 0.451 16 H N 1.258 120.336 119.070 0.013 0.000 2.321 16 H HA -0.145 4.411 4.556 0.000 0.000 0.300 16 H C 2.444 177.770 175.328 -0.003 0.000 1.087 16 H CA 2.579 58.637 56.048 0.016 0.000 1.319 16 H CB -0.040 29.738 29.762 0.028 0.000 1.379 16 H HN 0.574 nan 8.280 nan 0.000 0.501 17 S N -1.394 114.271 115.700 -0.057 0.000 2.355 17 S HA -0.153 4.317 4.470 -0.000 0.000 0.222 17 S C 2.212 176.728 174.600 -0.140 0.000 1.031 17 S CA 1.403 59.522 58.200 -0.135 0.000 0.993 17 S CB -0.813 62.368 63.200 -0.032 0.000 0.859 17 S HN 0.492 nan 8.310 nan 0.000 0.453 18 T N 2.774 117.279 114.554 -0.082 0.000 2.737 18 T HA -0.070 4.280 4.350 -0.000 0.000 0.269 18 T C 1.779 176.431 174.700 -0.081 0.000 1.040 18 T CA 1.604 63.663 62.100 -0.069 0.000 1.142 18 T CB -0.591 68.255 68.868 -0.036 0.000 0.861 18 T HN 0.421 nan 8.240 nan 0.000 0.456 19 N N 0.538 119.178 118.700 -0.100 0.000 2.171 19 N HA -0.012 4.728 4.740 -0.000 0.000 0.184 19 N C 1.959 177.384 175.510 -0.141 0.000 1.021 19 N CA 0.610 53.601 53.050 -0.098 0.000 0.854 19 N CB -0.516 37.930 38.487 -0.068 0.000 0.994 19 N HN 0.204 nan 8.380 nan 0.000 0.426 20 V N 1.343 121.106 119.914 -0.251 0.000 2.295 20 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 20 V C 2.404 178.414 176.094 -0.141 0.000 1.049 20 V CA 1.070 63.232 62.300 -0.231 0.000 1.024 20 V CB -0.513 31.113 31.823 -0.329 0.000 0.648 20 V HN 0.179 nan 8.190 nan 0.000 0.447 21 L N -0.601 120.541 121.223 -0.135 0.000 2.012 21 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 21 L C 2.232 179.087 176.870 -0.025 0.000 1.073 21 L CA 1.863 56.644 54.840 -0.097 0.000 0.748 21 L CB -0.470 41.516 42.059 -0.122 0.000 0.891 21 L HN 0.206 nan 8.230 nan 0.000 0.431 22 L N -1.391 119.812 121.223 -0.034 0.000 2.042 22 L HA -0.259 4.080 4.340 -0.000 0.000 0.210 22 L C 2.466 179.343 176.870 0.010 0.000 1.076 22 L CA 1.636 56.473 54.840 -0.004 0.000 0.749 22 L CB -0.606 41.444 42.059 -0.015 0.000 0.893 22 L HN 0.263 nan 8.230 nan 0.000 0.432 23 S N -0.122 115.572 115.700 -0.010 0.000 2.383 23 S HA -0.127 4.343 4.470 -0.000 0.000 0.227 23 S C 1.949 176.568 174.600 0.031 0.000 1.026 23 S CA 1.119 59.320 58.200 0.002 0.000 0.981 23 S CB -0.357 62.833 63.200 -0.017 0.000 0.818 23 S HN 0.278 nan 8.310 nan 0.000 0.472 24 L N 1.667 122.909 121.223 0.032 0.000 2.056 24 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 24 L C 2.490 179.521 176.870 0.267 0.000 1.078 24 L CA 1.083 55.981 54.840 0.097 0.000 0.749 24 L CB -0.620 41.439 42.059 -0.001 0.000 0.901 24 L HN 0.264 nan 8.230 nan 0.000 0.433 25 N N 0.097 118.944 118.700 0.245 0.000 2.166 25 N HA -0.244 4.496 4.740 -0.000 0.000 0.186 25 N C 1.561 177.076 175.510 0.008 0.000 1.019 25 N CA 1.524 54.644 53.050 0.117 0.000 0.856 25 N CB -0.084 38.476 38.487 0.123 0.000 0.993 25 N HN 0.247 nan 8.380 nan 0.000 0.426 26 D N -0.151 120.269 120.400 0.034 0.000 2.144 26 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 26 D C 1.766 178.073 176.300 0.013 0.000 0.978 26 D CA 1.115 55.122 54.000 0.012 0.000 0.833 26 D CB -0.106 40.703 40.800 0.015 0.000 0.961 26 D HN 0.370 nan 8.370 nan 0.000 0.470 27 Q N -0.569 119.264 119.800 0.055 0.000 2.061 27 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 27 Q C 2.638 178.643 176.000 0.009 0.000 0.984 27 Q CA 2.371 58.220 55.803 0.077 0.000 0.846 27 Q CB -0.271 28.590 28.738 0.204 0.000 0.902 27 Q HN 0.326 nan 8.270 nan 0.000 0.421 28 R N 1.134 121.620 120.500 -0.024 0.000 2.080 28 R HA -0.187 4.153 4.340 -0.000 0.000 0.236 28 R C 2.270 178.473 176.300 -0.162 0.000 1.137 28 R CA 2.377 58.355 56.100 -0.202 0.000 0.943 28 R CB -1.853 28.143 30.300 -0.506 0.000 0.846 28 R HN 0.426 nan 8.270 nan 0.000 0.431 29 K N 0.304 120.631 120.400 -0.123 0.000 2.097 29 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 29 K C 2.406 178.965 176.600 -0.068 0.000 1.049 29 K CA 1.805 58.038 56.287 -0.089 0.000 0.933 29 K CB -0.591 31.871 32.500 -0.062 0.000 0.717 29 K HN 0.436 nan 8.250 nan 0.000 0.442 30 K N -0.935 119.434 120.400 -0.051 0.000 2.486 30 K HA 0.206 4.526 4.320 -0.000 0.000 0.194 30 K C 1.017 177.589 176.600 -0.048 0.000 1.033 30 K CA 1.063 57.327 56.287 -0.039 0.000 1.004 30 K CB -1.088 31.399 32.500 -0.021 0.000 0.798 30 K HN 0.999 nan 8.250 nan 0.000 0.495 31 D N -1.206 119.153 120.400 -0.069 0.000 2.800 31 D HA -0.147 4.493 4.640 -0.000 0.000 0.232 31 D C -0.065 176.198 176.300 -0.061 0.000 1.137 31 D CA 0.846 54.798 54.000 -0.081 0.000 0.718 31 D CB -2.213 38.544 40.800 -0.071 0.000 1.084 31 D HN 0.242 nan 8.370 nan 0.000 0.432 32 V N 0.144 120.032 119.914 -0.044 0.000 2.513 32 V HA 0.709 4.829 4.120 -0.000 0.000 0.299 32 V C 1.541 177.641 176.094 0.009 0.000 1.035 32 V CA 0.249 62.542 62.300 -0.012 0.000 0.889 32 V CB 1.502 33.330 31.823 0.008 0.000 0.988 32 V HN 1.042 nan 8.190 nan 0.000 0.440 33 L N 3.108 124.343 121.223 0.019 0.000 4.367 33 L HA -0.240 4.100 4.340 -0.000 0.000 0.424 33 L C 0.592 177.474 176.870 0.020 0.000 1.152 33 L CA 0.079 54.957 54.840 0.064 0.000 0.974 33 L CB -1.795 40.344 42.059 0.133 0.000 2.012 33 L HN 0.612 nan 8.230 nan 0.000 0.922 34 C N 0.780 119.991 119.300 -0.149 0.000 2.520 34 C HA 0.399 4.859 4.460 -0.000 0.000 0.376 34 C C 1.392 176.305 174.990 -0.130 0.000 1.268 34 C CA 0.593 59.416 59.018 -0.325 0.000 2.414 34 C CB 1.034 28.574 27.740 -0.332 0.000 2.521 34 C HN 0.655 nan 8.230 nan 0.000 0.618 35 D N -0.993 119.345 120.400 -0.104 0.000 2.530 35 D HA 0.296 4.936 4.640 -0.000 0.000 0.253 35 D C -0.456 175.836 176.300 -0.013 0.000 1.338 35 D CA 0.007 53.992 54.000 -0.025 0.000 0.806 35 D CB -0.052 40.761 40.800 0.021 0.000 1.160 35 D HN 0.309 nan 8.370 nan 0.000 0.514 36 V N -0.187 119.705 119.914 -0.038 0.000 2.932 36 V HA 0.808 4.928 4.120 -0.000 0.000 0.307 36 V C -1.324 174.736 176.094 -0.058 0.000 1.147 36 V CA 0.210 62.501 62.300 -0.015 0.000 0.951 36 V CB 1.730 33.560 31.823 0.013 0.000 1.031 36 V HN 0.374 nan 8.190 nan 0.000 0.426 37 T N 6.344 120.857 114.554 -0.068 0.000 2.786 37 T HA 0.717 5.067 4.350 -0.000 0.000 0.283 37 T C -0.594 173.946 174.700 -0.268 0.000 0.992 37 T CA -0.605 61.365 62.100 -0.217 0.000 0.954 37 T CB 0.511 69.195 68.868 -0.307 0.000 0.934 37 T HN 0.488 nan 8.240 nan 0.000 0.440 38 I N 3.696 124.121 120.570 -0.241 0.000 2.315 38 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 38 I C -0.780 175.166 176.117 -0.284 0.000 1.006 38 I CA -1.124 60.092 61.300 -0.139 0.000 1.265 38 I CB 0.487 38.450 38.000 -0.062 0.000 1.387 38 I HN 0.554 nan 8.210 nan 0.000 0.475 39 F N 5.663 125.642 119.950 0.049 0.000 2.334 39 F HA 0.367 4.894 4.527 0.000 0.000 0.367 39 F C 0.261 176.039 175.800 -0.038 0.000 1.115 39 F CA -0.653 57.371 58.000 0.041 0.000 1.116 39 F CB 1.327 40.350 39.000 0.038 0.000 1.230 39 F HN 0.082 nan 8.300 nan 0.000 0.484 40 V N 3.312 123.284 119.914 0.098 0.000 2.350 40 V HA 0.213 4.333 4.120 -0.000 0.000 0.285 40 V C 0.087 176.236 176.094 0.092 0.000 1.014 40 V CA -1.015 61.257 62.300 -0.048 0.000 0.831 40 V CB 1.080 32.691 31.823 -0.354 0.000 1.000 40 V HN 0.822 nan 8.190 nan 0.000 0.433 41 E N 3.543 123.774 120.200 0.051 0.000 2.476 41 E HA -0.263 4.087 4.350 -0.000 0.000 0.251 41 E C 1.196 177.847 176.600 0.085 0.000 1.130 41 E CA 0.557 56.989 56.400 0.054 0.000 0.736 41 E CB -1.131 28.599 29.700 0.050 0.000 1.298 41 E HN 1.490 nan 8.360 nan 0.000 0.400 42 G N -0.726 108.141 108.800 0.112 0.000 2.179 42 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.257 42 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.257 42 G C -0.060 174.953 174.900 0.188 0.000 1.010 42 G CA 0.773 45.948 45.100 0.124 0.000 0.736 42 G HN 0.314 nan 8.290 nan 0.000 0.513 43 Q N -1.378 118.565 119.800 0.238 0.000 2.312 43 Q HA 0.831 5.171 4.340 -0.000 0.000 0.263 43 Q C 0.256 176.373 176.000 0.195 0.000 0.995 43 Q CA -0.116 55.795 55.803 0.180 0.000 0.853 43 Q CB 1.471 30.315 28.738 0.177 0.000 1.300 43 Q HN 1.399 nan 8.270 nan 0.000 0.448 44 R N 0.969 121.463 120.500 -0.011 0.000 2.221 44 R HA 0.698 5.038 4.340 -0.000 0.000 0.327 44 R C -0.957 175.157 176.300 -0.310 0.000 1.033 44 R CA -0.339 55.624 56.100 -0.229 0.000 0.887 44 R CB 0.063 30.254 30.300 -0.182 0.000 1.057 44 R HN 0.634 nan 8.270 nan 0.000 0.455 45 F N 1.323 121.126 119.950 -0.245 0.000 2.403 45 F HA 0.590 5.117 4.527 -0.000 0.000 0.355 45 F C 1.205 176.908 175.800 -0.162 0.000 1.119 45 F CA -0.936 56.996 58.000 -0.113 0.000 1.007 45 F CB 1.798 40.834 39.000 0.060 0.000 1.194 45 F HN 0.848 nan 8.300 nan 0.000 0.443 46 R N 1.654 122.126 120.500 -0.046 0.000 2.490 46 R HA 0.864 5.204 4.340 -0.000 0.000 0.280 46 R C -0.414 175.818 176.300 -0.113 0.000 1.077 46 R CA 0.224 56.261 56.100 -0.106 0.000 1.065 46 R CB 0.321 nan 30.300 nan 0.000 1.003 46 R HN 1.127 nan 8.270 nan 0.000 0.470 47 A N 0.427 123.160 122.820 -0.146 0.000 2.493 47 A HA 0.665 4.985 4.320 -0.000 0.000 0.300 47 A C -1.507 175.954 177.584 -0.205 0.000 1.152 47 A CA -0.755 51.205 52.037 -0.129 0.000 0.643 47 A CB 0.849 19.875 19.000 0.044 0.000 1.316 47 A HN 0.976 nan 8.150 nan 0.000 0.469 48 H N -0.151 119.006 119.070 0.146 0.000 2.488 48 H HA 0.594 5.150 4.556 -0.000 0.000 0.322 48 H C 1.470 176.828 175.328 0.049 0.000 1.078 48 H CA 0.227 56.331 56.048 0.094 0.000 1.260 48 H CB 1.301 31.131 29.762 0.113 0.000 1.425 48 H HN 0.878 nan 8.280 nan 0.000 0.471 49 R N 1.895 122.468 120.500 0.121 0.000 2.105 49 R HA -0.180 4.160 4.340 -0.000 0.000 0.239 49 R C 2.217 178.561 176.300 0.073 0.000 1.135 49 R CA 1.907 58.052 56.100 0.075 0.000 0.967 49 R CB -1.556 28.780 30.300 0.060 0.000 0.861 49 R HN 0.744 nan 8.270 nan 0.000 0.442 50 S N 0.067 115.817 115.700 0.083 0.000 2.382 50 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 50 S C 2.154 176.772 174.600 0.031 0.000 1.027 50 S CA 1.461 59.693 58.200 0.052 0.000 0.991 50 S CB -0.405 62.817 63.200 0.036 0.000 0.823 50 S HN 0.320 nan 8.310 nan 0.000 0.469 51 V N 2.242 122.164 119.914 0.015 0.000 2.379 51 V HA -0.029 4.091 4.120 -0.000 0.000 0.245 51 V C 2.593 178.642 176.094 -0.074 0.000 1.044 51 V CA 1.483 63.728 62.300 -0.093 0.000 1.036 51 V CB -0.854 30.815 31.823 -0.256 0.000 0.664 51 V HN 0.465 nan 8.190 nan 0.000 0.453 52 L N 0.252 121.454 121.223 -0.035 0.000 2.046 52 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 52 L C 2.790 179.725 176.870 0.109 0.000 1.077 52 L CA 1.632 56.425 54.840 -0.078 0.000 0.747 52 L CB -0.951 40.907 42.059 -0.335 0.000 0.896 52 L HN 0.376 nan 8.230 nan 0.000 0.432 53 A N 0.322 123.229 122.820 0.144 0.000 1.902 53 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 53 A C 2.565 180.313 177.584 0.274 0.000 1.181 53 A CA 1.752 53.935 52.037 0.243 0.000 0.623 53 A CB -0.637 18.451 19.000 0.148 0.000 0.818 53 A HN 0.403 nan 8.150 nan 0.000 0.443 54 A N -1.319 121.602 122.820 0.169 0.000 1.933 54 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 54 A C 2.217 179.924 177.584 0.204 0.000 1.175 54 A CA 1.780 53.906 52.037 0.148 0.000 0.628 54 A CB -1.096 17.934 19.000 0.049 0.000 0.814 54 A HN 0.598 nan 8.150 nan 0.000 0.444 55 C N -1.197 118.187 119.300 0.140 0.000 2.533 55 C HA 0.388 4.848 4.460 -0.000 0.000 0.272 55 C C 1.297 176.300 174.990 0.022 0.000 1.371 55 C CA 0.683 59.773 59.018 0.119 0.000 1.758 55 C CB -0.794 26.962 27.740 0.027 0.000 1.972 55 C HN 0.491 nan 8.230 nan 0.000 0.522 56 S N -0.982 114.761 115.700 0.073 0.000 2.614 56 S HA 0.303 4.773 4.470 -0.000 0.000 0.275 56 S C 0.564 175.245 174.600 0.136 0.000 1.161 56 S CA -0.388 57.815 58.200 0.004 0.000 0.969 56 S CB 1.526 64.954 63.200 0.381 0.000 1.059 56 S HN 0.221 nan 8.310 nan 0.000 0.482 57 S N 3.062 118.779 115.700 0.028 0.000 2.368 57 S HA -0.081 4.389 4.470 -0.000 0.000 0.225 57 S C 1.343 176.015 174.600 0.121 0.000 1.030 57 S CA 1.493 59.773 58.200 0.133 0.000 0.999 57 S CB -0.607 62.654 63.200 0.103 0.000 0.844 57 S HN 0.811 nan 8.310 nan 0.000 0.459 58 Y N 1.247 121.502 120.300 -0.075 0.000 2.097 58 Y HA -0.224 4.326 4.550 -0.000 0.000 0.282 58 Y C 1.825 177.637 175.900 -0.145 0.000 1.152 58 Y CA 1.697 59.674 58.100 -0.206 0.000 1.136 58 Y CB -0.485 37.722 38.460 -0.422 0.000 0.975 58 Y HN 0.232 nan 8.280 nan 0.000 0.498 59 F N -1.219 118.886 119.950 0.258 0.000 2.234 59 F HA -0.165 4.363 4.527 0.000 0.000 0.299 59 F C 2.516 178.373 175.800 0.096 0.000 1.087 59 F CA 1.642 59.750 58.000 0.180 0.000 1.340 59 F CB -0.622 38.508 39.000 0.216 0.000 1.031 59 F HN 0.220 nan 8.300 nan 0.000 0.500 60 H N -0.560 118.626 119.070 0.193 0.000 2.353 60 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 60 H C 2.363 177.712 175.328 0.036 0.000 1.090 60 H CA 1.974 58.091 56.048 0.114 0.000 1.327 60 H CB -0.090 29.740 29.762 0.114 0.000 1.383 60 H HN 0.023 nan 8.280 nan 0.000 0.508 61 S N -0.706 115.067 115.700 0.121 0.000 2.368 61 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 61 S C 2.216 176.763 174.600 -0.089 0.000 1.030 61 S CA 1.165 59.361 58.200 -0.007 0.000 0.999 61 S CB -0.041 63.094 63.200 -0.107 0.000 0.844 61 S HN 0.312 nan 8.310 nan 0.000 0.459 62 R N -0.069 120.353 120.500 -0.129 0.000 2.307 62 R HA 0.274 4.614 4.340 -0.000 0.000 0.199 62 R C 1.681 177.979 176.300 -0.004 0.000 1.000 62 R CA 0.858 56.900 56.100 -0.096 0.000 1.023 62 R CB -1.165 29.051 30.300 -0.140 0.000 0.908 62 R HN 0.643 nan 8.270 nan 0.000 0.473 63 I N -1.924 118.643 120.570 -0.005 0.000 3.565 63 I HA 0.392 4.562 4.170 -0.000 0.000 0.287 63 I C 1.473 177.553 176.117 -0.061 0.000 1.193 63 I CA 0.159 61.460 61.300 0.001 0.000 1.402 63 I CB -0.270 37.752 38.000 0.038 0.000 1.284 63 I HN 0.069 nan 8.210 nan 0.000 0.454 71 L N 1.343 122.596 121.223 0.050 0.000 2.385 71 L HA 0.955 5.295 4.340 -0.000 0.000 0.273 71 L C -0.512 176.414 176.870 0.093 0.000 0.990 71 L CA -1.286 53.595 54.840 0.068 0.000 0.821 71 L CB 1.680 43.778 42.059 0.064 0.000 1.279 71 L HN 0.619 nan 8.230 nan 0.000 0.412 72 N N 3.670 122.448 118.700 0.130 0.000 2.399 72 N HA 0.809 5.549 4.740 -0.000 0.000 0.280 72 N C -1.323 174.317 175.510 0.217 0.000 1.008 72 N CA -0.458 52.715 53.050 0.205 0.000 0.894 72 N CB 2.373 41.029 38.487 0.282 0.000 1.273 72 N HN 0.569 nan 8.380 nan 0.000 0.486 73 I N 1.719 122.435 120.570 0.243 0.000 2.389 73 I HA 0.298 4.468 4.170 -0.000 0.000 0.288 73 I C 0.212 176.510 176.117 0.301 0.000 0.999 73 I CA -0.501 60.956 61.300 0.261 0.000 1.129 73 I CB 1.189 39.384 38.000 0.325 0.000 1.288 73 I HN 0.233 nan 8.210 nan 0.000 0.444 74 T N 6.990 121.700 114.554 0.260 0.000 2.749 74 T HA 0.547 4.897 4.350 -0.000 0.000 0.287 74 T C 0.335 175.135 174.700 0.167 0.000 0.970 74 T CA -0.508 61.730 62.100 0.229 0.000 0.980 74 T CB 0.931 69.895 68.868 0.160 0.000 0.924 74 T HN 0.233 nan 8.240 nan 0.000 0.456 75 L N 5.403 126.686 121.223 0.100 0.000 2.349 75 L HA 0.373 4.713 4.340 -0.000 0.000 0.275 75 L C -1.803 175.047 176.870 -0.033 0.000 1.115 75 L CA -2.035 52.818 54.840 0.021 0.000 0.820 75 L CB 0.390 42.380 42.059 -0.115 0.000 1.135 75 L HN 0.359 nan 8.230 nan 0.000 0.445 76 P HA 0.160 nan 4.420 nan 0.000 0.286 76 P C 0.608 177.797 177.300 -0.185 0.000 1.293 76 P CA -0.307 62.740 63.100 -0.089 0.000 0.770 76 P CB 0.449 32.125 31.700 -0.040 0.000 1.206 77 E N -0.791 119.325 120.200 -0.139 0.000 2.409 77 E HA -0.086 4.264 4.350 -0.000 0.000 0.198 77 E C 1.898 178.389 176.600 -0.181 0.000 1.024 77 E CA 1.666 57.989 56.400 -0.128 0.000 0.861 77 E CB -1.604 28.049 29.700 -0.078 0.000 0.788 77 E HN 0.628 nan 8.360 nan 0.000 0.521 78 E N -0.163 119.862 120.200 -0.292 0.000 2.208 78 E HA 0.179 4.529 4.350 -0.000 0.000 0.193 78 E C 1.318 177.672 176.600 -0.411 0.000 0.988 78 E CA 0.822 57.003 56.400 -0.364 0.000 0.828 78 E CB -0.379 29.005 29.700 -0.526 0.000 0.763 78 E HN 0.468 nan 8.360 nan 0.000 0.478 79 V N 2.722 122.352 119.914 -0.475 0.000 2.432 79 V HA 0.438 4.558 4.120 -0.000 0.000 0.271 79 V C 0.512 176.503 176.094 -0.173 0.000 1.046 79 V CA 0.038 62.139 62.300 -0.331 0.000 0.945 79 V CB 0.802 32.428 31.823 -0.329 0.000 0.992 79 V HN 0.546 nan 8.190 nan 0.000 0.471 80 T N 1.230 115.729 114.554 -0.091 0.000 2.940 80 T HA 0.518 4.868 4.350 -0.000 0.000 0.288 80 T C 1.016 175.740 174.700 0.040 0.000 1.033 80 T CA -0.663 61.420 62.100 -0.028 0.000 1.033 80 T CB 1.788 70.644 68.868 -0.020 0.000 1.079 80 T HN 0.115 nan 8.240 nan 0.000 0.496 81 V N 1.552 121.515 119.914 0.082 0.000 2.343 81 V HA -0.076 4.044 4.120 -0.000 0.000 0.247 81 V C 3.348 179.544 176.094 0.169 0.000 1.051 81 V CA 2.435 64.841 62.300 0.177 0.000 1.036 81 V CB -1.749 30.214 31.823 0.234 0.000 0.654 81 V HN 1.104 nan 8.190 nan 0.000 0.451 82 K N 0.646 121.111 120.400 0.109 0.000 2.152 82 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 82 K C 2.186 178.828 176.600 0.070 0.000 1.048 82 K CA 1.810 58.148 56.287 0.085 0.000 0.933 82 K CB -1.400 31.133 32.500 0.055 0.000 0.721 82 K HN 0.638 nan 8.250 nan 0.000 0.447 83 G N -1.130 107.707 108.800 0.062 0.000 2.459 83 G HA2 0.091 4.051 3.960 -0.000 0.000 0.213 83 G HA3 0.091 4.051 3.960 -0.000 0.000 0.213 83 G C 1.516 176.452 174.900 0.061 0.000 1.155 83 G CA 0.717 45.842 45.100 0.041 0.000 0.811 83 G HN 0.469 nan 8.290 nan 0.000 0.534 84 F N 1.308 121.216 119.950 -0.071 0.000 2.149 84 F HA 0.150 4.677 4.527 -0.000 0.000 0.294 84 F C 2.464 178.197 175.800 -0.112 0.000 1.095 84 F CA 1.640 59.567 58.000 -0.122 0.000 1.276 84 F CB -0.109 38.732 39.000 -0.265 0.000 1.023 84 F HN 0.247 nan 8.300 nan 0.000 0.480 85 E N 0.303 120.483 120.200 -0.033 0.000 2.097 85 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 85 E C -0.698 175.865 176.600 -0.063 0.000 1.000 85 E CA 1.667 58.069 56.400 0.004 0.000 0.804 85 E CB -0.995 28.857 29.700 0.254 0.000 0.740 85 E HN 0.278 nan 8.360 nan 0.000 0.454 86 P HA -0.113 nan 4.420 nan 0.000 0.221 86 P C 1.101 178.401 177.300 0.000 0.000 1.150 86 P CA 1.001 64.109 63.100 0.013 0.000 0.800 86 P CB 0.018 31.742 31.700 0.039 0.000 0.787 87 L N -1.339 119.817 121.223 -0.112 0.000 2.095 87 L HA -0.088 4.252 4.340 -0.000 0.000 0.204 87 L C 2.955 179.744 176.870 -0.135 0.000 1.080 87 L CA 1.212 56.001 54.840 -0.085 0.000 0.759 87 L CB -1.359 40.611 42.059 -0.149 0.000 0.914 87 L HN -0.103 nan 8.230 nan 0.000 0.439 88 I N -1.030 119.273 120.570 -0.445 0.000 2.226 88 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 88 I C 2.588 178.729 176.117 0.040 0.000 1.100 88 I CA 2.226 63.363 61.300 -0.273 0.000 1.374 88 I CB -1.234 36.513 38.000 -0.422 0.000 1.057 88 I HN 0.271 nan 8.210 nan 0.000 0.413 89 Q N -0.684 119.131 119.800 0.025 0.000 2.050 89 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 89 Q C 2.268 178.341 176.000 0.122 0.000 0.980 89 Q CA 1.749 57.609 55.803 0.094 0.000 0.840 89 Q CB -1.044 27.742 28.738 0.080 0.000 0.898 89 Q HN 1.016 nan 8.270 nan 0.000 0.424 90 F N 1.274 121.225 119.950 0.002 0.000 2.095 90 F HA -0.164 4.363 4.527 0.001 0.000 0.298 90 F C 2.318 178.116 175.800 -0.005 0.000 1.104 90 F CA 1.399 59.398 58.000 -0.001 0.000 1.232 90 F CB -0.844 38.149 39.000 -0.012 0.000 0.987 90 F HN 0.205 nan 8.300 nan 0.000 0.475 91 A N -0.909 121.849 122.820 -0.103 0.000 1.948 91 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 91 A C 1.886 179.233 177.584 -0.395 0.000 1.177 91 A CA 2.156 54.039 52.037 -0.257 0.000 0.636 91 A CB -1.418 17.504 19.000 -0.131 0.000 0.815 91 A HN 0.607 nan 8.150 nan 0.000 0.449 92 Y N -1.048 119.149 120.300 -0.172 0.000 2.458 92 Y HA 0.076 4.625 4.550 -0.000 0.000 0.254 92 Y C 2.505 178.326 175.900 -0.131 0.000 1.120 92 Y CA 1.177 59.205 58.100 -0.120 0.000 1.282 92 Y CB 0.556 38.987 38.460 -0.049 0.000 1.109 92 Y HN 0.477 nan 8.280 nan 0.000 0.526 93 T N -5.143 109.381 114.554 -0.050 0.000 2.958 93 T HA 0.502 4.852 4.350 -0.000 0.000 0.256 93 T C 1.382 175.996 174.700 -0.142 0.000 0.983 93 T CA 0.392 62.457 62.100 -0.059 0.000 0.924 93 T CB 0.307 69.183 68.868 0.013 0.000 1.136 93 T HN 0.181 nan 8.240 nan 0.000 0.506 94 A N 0.657 123.257 122.820 -0.366 0.000 3.021 94 A HA -0.169 4.151 4.320 -0.000 0.000 0.257 94 A C 0.378 178.014 177.584 0.085 0.000 1.277 94 A CA 1.547 53.354 52.037 -0.383 0.000 1.012 94 A CB -2.464 16.425 19.000 -0.184 0.000 1.147 94 A HN 0.807 nan 8.150 nan 0.000 0.861 95 K N -0.409 120.110 120.400 0.198 0.000 2.426 95 K HA 0.688 5.008 4.320 -0.000 0.000 0.254 95 K C -1.079 175.725 176.600 0.340 0.000 0.936 95 K CA -0.885 55.559 56.287 0.263 0.000 0.801 95 K CB 1.107 33.676 32.500 0.114 0.000 1.139 95 K HN 0.705 nan 8.250 nan 0.000 0.424 96 L N 6.693 128.042 121.223 0.209 0.000 2.294 96 L HA 0.488 4.828 4.340 -0.000 0.000 0.283 96 L C -1.329 175.543 176.870 0.004 0.000 1.015 96 L CA -0.342 54.527 54.840 0.049 0.000 0.831 96 L CB 1.012 42.934 42.059 -0.227 0.000 1.217 96 L HN 0.640 nan 8.230 nan 0.000 0.420 97 I N 6.565 127.153 120.570 0.030 0.000 2.304 97 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 97 I C -0.552 175.574 176.117 0.015 0.000 1.018 97 I CA -0.360 60.950 61.300 0.017 0.000 1.260 97 I CB 0.863 38.883 38.000 0.032 0.000 1.390 97 I HN 0.491 nan 8.210 nan 0.000 0.475 98 L N 6.071 127.292 121.223 -0.003 0.000 2.334 98 L HA 0.632 4.972 4.340 -0.000 0.000 0.273 98 L C 0.066 176.947 176.870 0.018 0.000 1.013 98 L CA -0.440 54.409 54.840 0.015 0.000 0.816 98 L CB 2.045 44.097 42.059 -0.012 0.000 1.278 98 L HN 0.642 nan 8.230 nan 0.000 0.431 99 S N -0.369 115.351 115.700 0.034 0.000 2.595 99 S HA 0.559 5.029 4.470 -0.000 0.000 0.281 99 S C 0.518 175.138 174.600 0.033 0.000 1.117 99 S CA -0.140 58.077 58.200 0.027 0.000 0.873 99 S CB 1.917 65.133 63.200 0.027 0.000 1.108 99 S HN 0.620 nan 8.310 nan 0.000 0.477 100 K N 0.841 121.256 120.400 0.026 0.000 2.107 100 K HA -0.205 4.115 4.320 -0.000 0.000 0.211 100 K C 1.878 178.494 176.600 0.027 0.000 1.049 100 K CA 2.656 58.959 56.287 0.026 0.000 0.927 100 K CB -1.666 30.845 32.500 0.018 0.000 0.714 100 K HN 0.867 nan 8.250 nan 0.000 0.452 101 E N 1.864 122.079 120.200 0.026 0.000 2.051 101 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 101 E C 1.718 178.336 176.600 0.029 0.000 0.991 101 E CA 2.081 58.496 56.400 0.025 0.000 0.799 101 E CB -0.171 29.543 29.700 0.024 0.000 0.748 101 E HN 0.794 nan 8.360 nan 0.000 0.449 102 N N -0.633 118.090 118.700 0.038 0.000 2.236 102 N HA -0.020 4.720 4.740 -0.000 0.000 0.196 102 N C 1.261 176.805 175.510 0.057 0.000 1.114 102 N CA 0.697 53.773 53.050 0.044 0.000 0.859 102 N CB -0.007 38.510 38.487 0.050 0.000 0.982 102 N HN 0.115 nan 8.380 nan 0.000 0.493 103 V N 0.550 120.508 119.914 0.074 0.000 2.427 103 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 103 V C 1.972 178.117 176.094 0.084 0.000 1.051 103 V CA 2.073 64.455 62.300 0.137 0.000 1.048 103 V CB -0.632 31.280 31.823 0.149 0.000 0.666 103 V HN 0.314 nan 8.190 nan 0.000 0.456 104 D N 0.261 120.672 120.400 0.019 0.000 2.194 104 D HA -0.069 4.571 4.640 -0.000 0.000 0.204 104 D C 2.285 178.533 176.300 -0.087 0.000 0.964 104 D CA 1.368 55.341 54.000 -0.044 0.000 0.846 104 D CB 0.169 40.954 40.800 -0.026 0.000 0.962 104 D HN 0.513 nan 8.370 nan 0.000 0.490 105 E N 0.078 120.249 120.200 -0.049 0.000 2.106 105 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 105 E C 2.363 178.921 176.600 -0.070 0.000 0.984 105 E CA 1.340 57.709 56.400 -0.053 0.000 0.806 105 E CB -0.953 28.736 29.700 -0.017 0.000 0.750 105 E HN 0.205 nan 8.360 nan 0.000 0.458 106 V N 0.119 120.004 119.914 -0.049 0.000 2.307 106 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 106 V C 2.729 178.654 176.094 -0.282 0.000 1.045 106 V CA 1.629 63.903 62.300 -0.043 0.000 1.024 106 V CB -0.603 31.298 31.823 0.131 0.000 0.651 106 V HN 0.844 nan 8.190 nan 0.000 0.449 107 C N 1.064 120.008 119.300 -0.593 0.000 2.413 107 C HA -0.203 4.257 4.460 -0.000 0.000 0.276 107 C C 3.200 177.853 174.990 -0.562 0.000 1.236 107 C CA 2.138 60.440 59.018 -1.194 0.000 1.735 107 C CB -1.148 26.011 27.740 -0.969 0.000 2.031 107 C HN 0.588 nan 8.230 nan 0.000 0.474 108 K N -1.147 119.069 120.400 -0.305 0.000 2.097 108 K HA -0.191 4.128 4.320 -0.000 0.000 0.205 108 K C 2.100 178.641 176.600 -0.098 0.000 1.050 108 K CA 1.911 58.098 56.287 -0.165 0.000 0.938 108 K CB -1.784 30.643 32.500 -0.122 0.000 0.718 108 K HN 0.788 nan 8.250 nan 0.000 0.442 109 C N 0.199 119.439 119.300 -0.099 0.000 2.446 109 C HA 0.056 4.516 4.460 -0.000 0.000 0.279 109 C C 2.478 177.480 174.990 0.021 0.000 1.366 109 C CA 0.831 59.840 59.018 -0.014 0.000 1.763 109 C CB -0.904 26.835 27.740 -0.002 0.000 1.929 109 C HN 0.455 nan 8.230 nan 0.000 0.509 110 V N 1.042 120.918 119.914 -0.063 0.000 2.358 110 V HA -0.059 4.061 4.120 -0.000 0.000 0.246 110 V C 2.935 179.013 176.094 -0.025 0.000 1.047 110 V CA 2.638 64.917 62.300 -0.035 0.000 1.035 110 V CB -1.317 30.473 31.823 -0.055 0.000 0.658 110 V HN 0.749 nan 8.190 nan 0.000 0.452 111 E N -0.544 119.626 120.200 -0.051 0.000 2.106 111 E HA -0.280 4.070 4.350 -0.000 0.000 0.192 111 E C 1.925 178.530 176.600 0.009 0.000 0.984 111 E CA 1.547 57.934 56.400 -0.021 0.000 0.806 111 E CB -0.704 28.975 29.700 -0.033 0.000 0.750 111 E HN 0.628 nan 8.360 nan 0.000 0.458 112 F N 0.548 120.429 119.950 -0.116 0.000 2.084 112 F HA 0.057 4.584 4.527 -0.000 0.000 0.296 112 F C 2.139 177.818 175.800 -0.202 0.000 1.111 112 F CA 1.589 59.496 58.000 -0.155 0.000 1.224 112 F CB -0.039 38.836 39.000 -0.210 0.000 0.991 112 F HN 0.129 nan 8.300 nan 0.000 0.471 113 L N -0.459 120.707 121.223 -0.095 0.000 2.478 113 L HA 0.038 4.378 4.340 -0.000 0.000 0.223 113 L C 0.916 177.749 176.870 -0.061 0.000 1.140 113 L CA 0.519 55.259 54.840 -0.165 0.000 0.842 113 L CB -0.733 41.352 42.059 0.044 0.000 0.953 113 L HN 0.013 nan 8.230 nan 0.000 0.452 114 S N 0.148 115.809 115.700 -0.065 0.000 3.524 114 S HA -0.117 4.353 4.470 -0.000 0.000 0.377 114 S C 0.195 174.684 174.600 -0.186 0.000 0.949 114 S CA -0.130 58.030 58.200 -0.066 0.000 1.264 114 S CB -1.355 61.825 63.200 -0.033 0.000 0.918 114 S HN 0.154 nan 8.310 nan 0.000 0.517 115 V N 4.109 123.961 119.914 -0.104 0.000 2.508 115 V HA 0.185 4.305 4.120 -0.000 0.000 0.281 115 V C 1.046 177.090 176.094 -0.083 0.000 1.041 115 V CA -0.399 61.833 62.300 -0.114 0.000 1.016 115 V CB 0.440 32.289 31.823 0.043 0.000 0.984 115 V HN 0.527 nan 8.190 nan 0.000 0.478 116 H N 3.649 122.797 119.070 0.130 0.000 2.546 116 H HA 0.240 4.796 4.556 -0.000 0.000 0.365 116 H C 0.830 176.243 175.328 0.141 0.000 1.220 116 H CA -0.340 55.772 56.048 0.107 0.000 1.386 116 H CB 0.189 30.000 29.762 0.083 0.000 1.510 116 H HN 0.799 nan 8.280 nan 0.000 0.591 117 N N -0.239 118.605 118.700 0.241 0.000 2.738 117 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 117 N C -1.044 174.542 175.510 0.127 0.000 1.047 117 N CA 0.276 53.434 53.050 0.180 0.000 0.707 117 N CB -1.092 37.511 38.487 0.195 0.000 0.937 117 N HN 0.428 nan 8.380 nan 0.000 0.545 118 I N 0.292 120.879 120.570 0.027 0.000 2.411 118 I HA 0.270 4.440 4.170 -0.000 0.000 0.284 118 I C 0.795 176.870 176.117 -0.069 0.000 1.012 118 I CA -0.584 60.640 61.300 -0.127 0.000 1.119 118 I CB 1.279 39.180 38.000 -0.164 0.000 1.261 118 I HN 0.243 nan 8.210 nan 0.000 0.448 119 E N 4.247 124.381 120.200 -0.110 0.000 2.341 119 E HA 0.240 4.590 4.350 -0.000 0.000 0.256 119 E C 0.976 177.499 176.600 -0.129 0.000 1.125 119 E CA 0.515 56.863 56.400 -0.087 0.000 0.939 119 E CB 0.167 29.813 29.700 -0.090 0.000 0.991 119 E HN 0.823 nan 8.360 nan 0.000 0.458 120 E N 1.277 121.470 120.200 -0.012 0.000 2.401 120 E HA -0.096 4.254 4.350 -0.000 0.000 0.199 120 E C 2.117 178.740 176.600 0.038 0.000 1.023 120 E CA 1.200 57.660 56.400 0.100 0.000 0.859 120 E CB -0.497 29.310 29.700 0.178 0.000 0.780 120 E HN 0.558 nan 8.360 nan 0.000 0.523 121 S N -0.218 115.460 115.700 -0.037 0.000 2.419 121 S HA -0.175 4.295 4.470 -0.000 0.000 0.235 121 S C 2.149 176.674 174.600 -0.126 0.000 1.019 121 S CA 1.000 59.171 58.200 -0.048 0.000 0.982 121 S CB -0.787 62.386 63.200 -0.046 0.000 0.789 121 S HN 0.851 nan 8.310 nan 0.000 0.490 122 C N 0.827 119.954 119.300 -0.289 0.000 2.391 122 C HA -0.163 4.297 4.460 -0.000 0.000 0.276 122 C C 2.011 176.736 174.990 -0.442 0.000 1.217 122 C CA 0.727 59.464 59.018 -0.468 0.000 1.766 122 C CB -1.775 25.461 27.740 -0.840 0.000 2.046 122 C HN 0.630 nan 8.230 nan 0.000 0.475 123 F N 0.204 120.131 119.950 -0.039 0.000 2.780 123 F HA -0.009 4.518 4.527 -0.000 0.000 0.299 123 F C 2.437 178.224 175.800 -0.022 0.000 1.146 123 F CA 0.493 58.474 58.000 -0.031 0.000 1.428 123 F CB -0.252 38.729 39.000 -0.031 0.000 1.115 123 F HN 0.261 nan 8.300 nan 0.000 0.583 124 Q N -0.298 119.549 119.800 0.077 0.000 2.392 124 Q HA 0.121 4.461 4.340 -0.000 0.000 0.219 124 Q C 1.456 177.463 176.000 0.012 0.000 0.895 124 Q CA 0.343 56.175 55.803 0.049 0.000 0.929 124 Q CB -0.825 27.936 28.738 0.039 0.000 1.077 124 Q HN 0.460 nan 8.270 nan 0.000 0.532 125 F N 1.370 121.308 119.950 -0.020 0.000 2.727 125 F HA 0.555 5.082 4.527 -0.000 0.000 0.349 125 F C 0.983 176.772 175.800 -0.018 0.000 1.172 125 F CA 0.526 58.510 58.000 -0.028 0.000 1.355 125 F CB -0.846 38.122 39.000 -0.053 0.000 1.546 125 F HN 0.147 nan 8.300 nan 0.000 0.596 126 L N 0.107 121.329 121.223 -0.002 0.000 3.441 126 L HA 0.590 4.930 4.340 -0.000 0.000 0.363 126 L C -0.546 176.331 176.870 0.010 0.000 1.333 126 L CA 0.014 54.856 54.840 0.003 0.000 0.926 126 L CB -1.054 41.009 42.059 0.007 0.000 1.304 126 L HN 0.538 nan 8.230 nan 0.000 0.596 127 K N 0.000 120.406 120.400 0.010 0.000 2.780 127 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 127 K CA 0.000 56.295 56.287 0.013 0.000 0.838 127 K CB 0.000 32.512 32.500 0.020 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543