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 1zh4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTNVLIVEDE QAIRRFLRTA LEGDGMRVFE AETLQRGLLE AATRKPDLII DATA SEQUENCE LDLGLPDGDG IEFIRDLRQW SAVPVIVLSA RSEESDKIAA LDAGADDYLS DATA SEQUENCE KPFGIGELQA RLRVALRRHS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.064 0.000 1.140 1 M CA 0.000 55.329 55.300 0.049 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 T N 3.934 118.519 114.554 0.051 0.000 2.736 2 T HA 0.300 4.658 4.350 0.012 0.000 0.275 2 T C 0.142 174.893 174.700 0.085 0.000 0.962 2 T CA 0.332 62.468 62.100 0.059 0.000 1.214 2 T CB -0.905 67.986 68.868 0.039 0.000 0.904 2 T HN 0.656 nan 8.240 nan 0.000 0.529 3 N N 3.040 121.819 118.700 0.132 0.000 2.455 3 N HA 0.424 5.171 4.740 0.012 0.000 0.280 3 N C -0.627 175.001 175.510 0.197 0.000 1.055 3 N CA -0.396 52.794 53.050 0.232 0.000 0.961 3 N CB 1.673 40.355 38.487 0.325 0.000 1.121 3 N HN 0.246 nan 8.380 nan 0.000 0.476 4 V N 2.388 122.430 119.914 0.213 0.000 2.588 4 V HA 0.387 4.515 4.120 0.012 0.000 0.304 4 V C -0.391 175.838 176.094 0.224 0.000 1.042 4 V CA -0.917 61.474 62.300 0.152 0.000 0.877 4 V CB 1.986 33.848 31.823 0.065 0.000 0.996 4 V HN 0.423 nan 8.190 nan 0.000 0.425 5 L N 6.035 127.357 121.223 0.166 0.000 2.307 5 L HA 0.688 5.035 4.340 0.012 0.000 0.284 5 L C -0.661 176.248 176.870 0.064 0.000 1.023 5 L CA 0.035 54.971 54.840 0.160 0.000 0.810 5 L CB 1.276 43.416 42.059 0.134 0.000 1.231 5 L HN 0.563 nan 8.230 nan 0.000 0.423 6 I N 5.552 126.154 120.570 0.052 0.000 2.362 6 I HA 0.399 4.576 4.170 0.012 0.000 0.289 6 I C -0.820 175.277 176.117 -0.034 0.000 0.994 6 I CA -0.686 60.607 61.300 -0.012 0.000 1.158 6 I CB 1.819 39.818 38.000 -0.002 0.000 1.315 6 I HN 0.250 nan 8.210 nan 0.000 0.451 7 V N 5.698 125.541 119.914 -0.117 0.000 2.326 7 V HA 0.518 4.646 4.120 0.012 0.000 0.281 7 V C -0.452 175.551 176.094 -0.152 0.000 1.015 7 V CA -0.383 61.825 62.300 -0.154 0.000 0.823 7 V CB 1.075 32.691 31.823 -0.344 0.000 1.009 7 V HN 0.780 nan 8.190 nan 0.000 0.436 8 E N 3.228 123.379 120.200 -0.082 0.000 2.381 8 E HA 0.288 4.646 4.350 0.012 0.000 0.286 8 E C -0.008 176.576 176.600 -0.028 0.000 0.960 8 E CA -0.444 55.918 56.400 -0.063 0.000 0.793 8 E CB 1.717 31.387 29.700 -0.050 0.000 1.225 8 E HN 0.519 nan 8.360 nan 0.000 0.420 9 D N 2.994 123.381 120.400 -0.023 0.000 2.333 9 D HA -0.027 4.621 4.640 0.012 0.000 0.208 9 D C -0.435 175.867 176.300 0.004 0.000 0.984 9 D CA 0.273 54.269 54.000 -0.006 0.000 0.873 9 D CB 0.346 41.143 40.800 -0.006 0.000 0.935 9 D HN 0.484 nan 8.370 nan 0.000 0.521 10 E N 1.089 121.292 120.200 0.005 0.000 2.109 10 E HA 0.102 4.460 4.350 0.012 0.000 0.278 10 E C 0.643 177.259 176.600 0.027 0.000 0.954 10 E CA -0.323 56.086 56.400 0.014 0.000 0.779 10 E CB 2.127 31.835 29.700 0.013 0.000 1.093 10 E HN 0.091 nan 8.360 nan 0.000 0.401 11 Q N 3.243 123.060 119.800 0.027 0.000 2.135 11 Q HA -0.241 4.106 4.340 0.012 0.000 0.204 11 Q C 1.847 177.879 176.000 0.052 0.000 0.981 11 Q CA 1.850 57.674 55.803 0.036 0.000 0.856 11 Q CB -0.006 28.749 28.738 0.029 0.000 0.902 11 Q HN 0.711 nan 8.270 nan 0.000 0.425 12 A N 0.838 123.686 122.820 0.047 0.000 1.940 12 A HA -0.186 4.141 4.320 0.012 0.000 0.219 12 A C 1.915 179.560 177.584 0.102 0.000 1.176 12 A CA 1.341 53.414 52.037 0.060 0.000 0.631 12 A CB -0.539 18.477 19.000 0.027 0.000 0.814 12 A HN 0.462 nan 8.150 nan 0.000 0.446 13 I N -0.467 120.158 120.570 0.092 0.000 2.233 13 I HA -0.167 4.010 4.170 0.012 0.000 0.243 13 I C 2.508 178.733 176.117 0.181 0.000 1.093 13 I CA 1.288 62.678 61.300 0.149 0.000 1.380 13 I CB -1.324 36.737 38.000 0.101 0.000 1.067 13 I HN 0.363 nan 8.210 nan 0.000 0.413 14 R N 0.232 120.795 120.500 0.105 0.000 2.120 14 R HA -0.109 4.238 4.340 0.012 0.000 0.234 14 R C 2.389 178.739 176.300 0.083 0.000 1.123 14 R CA 0.849 56.996 56.100 0.078 0.000 0.975 14 R CB -0.221 30.106 30.300 0.045 0.000 0.866 14 R HN 0.385 nan 8.270 nan 0.000 0.446 15 R N -0.251 120.310 120.500 0.102 0.000 2.062 15 R HA -0.075 4.272 4.340 0.012 0.000 0.229 15 R C 2.115 178.480 176.300 0.108 0.000 1.128 15 R CA 1.193 57.342 56.100 0.082 0.000 0.960 15 R CB -0.292 30.062 30.300 0.089 0.000 0.855 15 R HN 0.135 nan 8.270 nan 0.000 0.432 16 F N 1.528 121.496 119.950 0.030 0.000 2.126 16 F HA -0.186 4.350 4.527 0.015 0.000 0.299 16 F C 1.844 177.679 175.800 0.058 0.000 1.096 16 F CA 1.443 59.467 58.000 0.040 0.000 1.255 16 F CB -0.114 38.916 39.000 0.051 0.000 0.997 16 F HN -0.069 nan 8.300 nan 0.000 0.479 17 L N -0.121 121.192 121.223 0.150 0.000 2.044 17 L HA -0.162 4.185 4.340 0.012 0.000 0.205 17 L C 2.708 179.540 176.870 -0.064 0.000 1.075 17 L CA 1.529 56.395 54.840 0.044 0.000 0.747 17 L CB -0.810 41.309 42.059 0.100 0.000 0.903 17 L HN 0.064 nan 8.230 nan 0.000 0.435 18 R N -0.047 120.431 120.500 -0.037 0.000 2.094 18 R HA -0.213 4.134 4.340 0.012 0.000 0.239 18 R C 2.246 178.487 176.300 -0.099 0.000 1.137 18 R CA 2.406 58.469 56.100 -0.061 0.000 0.943 18 R CB -0.567 29.706 30.300 -0.045 0.000 0.850 18 R HN 0.220 nan 8.270 nan 0.000 0.433 19 T N 0.587 115.069 114.554 -0.121 0.000 2.624 19 T HA -0.232 4.126 4.350 0.012 0.000 0.268 19 T C 1.785 176.382 174.700 -0.172 0.000 1.041 19 T CA 1.922 63.936 62.100 -0.143 0.000 1.159 19 T CB -0.444 68.324 68.868 -0.167 0.000 0.863 19 T HN 0.569 nan 8.240 nan 0.000 0.434 20 A N 0.519 123.184 122.820 -0.259 0.000 1.933 20 A HA 0.036 4.364 4.320 0.012 0.000 0.218 20 A C 2.307 179.816 177.584 -0.125 0.000 1.175 20 A CA 1.199 53.099 52.037 -0.229 0.000 0.628 20 A CB -0.632 18.175 19.000 -0.322 0.000 0.814 20 A HN 0.502 nan 8.150 nan 0.000 0.444 21 L N -1.510 119.651 121.223 -0.104 0.000 2.127 21 L HA -0.071 4.277 4.340 0.012 0.000 0.203 21 L C 2.542 179.373 176.870 -0.065 0.000 1.080 21 L CA 1.171 55.972 54.840 -0.066 0.000 0.768 21 L CB -0.532 41.496 42.059 -0.051 0.000 0.924 21 L HN 0.412 nan 8.230 nan 0.000 0.444 22 E N 0.298 120.451 120.200 -0.077 0.000 2.110 22 E HA -0.179 4.178 4.350 0.012 0.000 0.193 22 E C 2.132 178.694 176.600 -0.062 0.000 0.988 22 E CA 1.023 57.380 56.400 -0.073 0.000 0.804 22 E CB -0.192 29.460 29.700 -0.080 0.000 0.745 22 E HN 0.516 nan 8.360 nan 0.000 0.458 23 G N 0.540 109.299 108.800 -0.069 0.000 2.448 23 G HA2 -0.240 3.727 3.960 0.012 0.000 0.219 23 G HA3 -0.240 3.727 3.960 0.012 0.000 0.219 23 G C 1.257 176.129 174.900 -0.046 0.000 1.127 23 G CA 0.727 45.791 45.100 -0.059 0.000 0.766 23 G HN 0.140 nan 8.290 nan 0.000 0.552 24 D N -0.358 120.016 120.400 -0.044 0.000 2.349 24 D HA 0.205 4.853 4.640 0.012 0.000 0.214 24 D C 1.706 177.993 176.300 -0.023 0.000 1.063 24 D CA 0.740 54.723 54.000 -0.029 0.000 0.847 24 D CB 0.139 40.924 40.800 -0.025 0.000 0.933 24 D HN 0.322 nan 8.370 nan 0.000 0.513 25 G N 1.013 109.796 108.800 -0.028 0.000 2.145 25 G HA2 -0.212 3.755 3.960 0.012 0.000 0.176 25 G HA3 -0.212 3.755 3.960 0.012 0.000 0.176 25 G C 0.147 175.035 174.900 -0.020 0.000 1.013 25 G CA -0.075 45.011 45.100 -0.023 0.000 0.689 25 G HN 0.193 nan 8.290 nan 0.000 0.506 26 M N -0.346 119.237 119.600 -0.029 0.000 2.508 26 M HA 0.538 5.026 4.480 0.012 0.000 0.327 26 M C 0.498 176.764 176.300 -0.058 0.000 1.160 26 M CA -0.885 54.401 55.300 -0.024 0.000 0.980 26 M CB 2.008 34.600 32.600 -0.013 0.000 1.693 26 M HN 0.173 nan 8.290 nan 0.000 0.452 27 R N 1.139 121.602 120.500 -0.062 0.000 2.441 27 R HA 0.631 4.978 4.340 0.012 0.000 0.284 27 R C -1.554 174.595 176.300 -0.251 0.000 1.070 27 R CA -0.277 55.723 56.100 -0.166 0.000 1.047 27 R CB 0.877 31.116 30.300 -0.101 0.000 1.016 27 R HN 0.594 nan 8.270 nan 0.000 0.477 28 V N 5.150 124.786 119.914 -0.463 0.000 2.709 28 V HA 0.524 4.651 4.120 0.012 0.000 0.308 28 V C -1.016 174.718 176.094 -0.600 0.000 1.062 28 V CA -0.579 61.520 62.300 -0.335 0.000 0.901 28 V CB 1.712 33.434 31.823 -0.168 0.000 1.003 28 V HN 0.619 nan 8.190 nan 0.000 0.425 29 F N 1.497 121.454 119.950 0.012 0.000 2.618 29 F HA 0.752 5.281 4.527 0.003 0.000 0.332 29 F C 0.276 176.085 175.800 0.015 0.000 1.061 29 F CA -0.813 57.198 58.000 0.017 0.000 0.974 29 F CB 1.775 40.792 39.000 0.028 0.000 1.310 29 F HN 0.369 nan 8.300 nan 0.000 0.491 30 E N 0.234 120.562 120.200 0.213 0.000 2.408 30 E HA 0.834 5.191 4.350 0.012 0.000 0.275 30 E C -1.571 175.089 176.600 0.100 0.000 0.935 30 E CA -1.310 55.158 56.400 0.114 0.000 0.775 30 E CB 2.801 32.543 29.700 0.069 0.000 1.277 30 E HN 0.707 nan 8.360 nan 0.000 0.455 31 A N 1.177 124.035 122.820 0.063 0.000 2.589 31 A HA 0.401 4.729 4.320 0.012 0.000 0.296 31 A C -0.612 176.990 177.584 0.029 0.000 1.062 31 A CA -0.654 51.418 52.037 0.058 0.000 0.686 31 A CB 1.185 20.232 19.000 0.079 0.000 1.282 31 A HN 0.830 nan 8.150 nan 0.000 0.404 32 E N 0.218 120.436 120.200 0.031 0.000 2.676 32 E HA 0.257 4.615 4.350 0.012 0.000 0.222 32 E C 0.178 176.789 176.600 0.019 0.000 0.968 32 E CA 0.481 56.891 56.400 0.017 0.000 1.090 32 E CB 0.541 30.254 29.700 0.021 0.000 1.066 32 E HN 0.742 nan 8.360 nan 0.000 0.496 33 T N -2.911 111.664 114.554 0.035 0.000 2.887 33 T HA 0.349 4.706 4.350 0.012 0.000 0.292 33 T C 0.685 175.433 174.700 0.079 0.000 1.087 33 T CA -0.869 61.258 62.100 0.046 0.000 1.009 33 T CB 1.752 70.651 68.868 0.052 0.000 1.203 33 T HN 0.071 nan 8.240 nan 0.000 0.518 34 L N 0.353 121.637 121.223 0.102 0.000 2.005 34 L HA -0.036 4.312 4.340 0.012 0.000 0.207 34 L C 2.817 179.834 176.870 0.245 0.000 1.072 34 L CA 1.618 56.583 54.840 0.208 0.000 0.744 34 L CB -0.446 41.721 42.059 0.180 0.000 0.895 34 L HN 0.764 nan 8.230 nan 0.000 0.433 35 Q N -0.221 119.666 119.800 0.145 0.000 2.112 35 Q HA -0.274 4.073 4.340 0.012 0.000 0.206 35 Q C 2.294 178.361 176.000 0.113 0.000 0.987 35 Q CA 1.864 57.733 55.803 0.109 0.000 0.858 35 Q CB -0.211 28.568 28.738 0.068 0.000 0.905 35 Q HN 0.221 nan 8.270 nan 0.000 0.420 36 R N -0.870 119.696 120.500 0.111 0.000 2.161 36 R HA 0.079 4.427 4.340 0.012 0.000 0.213 36 R C 1.985 178.373 176.300 0.146 0.000 1.055 36 R CA 1.280 57.440 56.100 0.100 0.000 0.996 36 R CB -0.853 29.492 30.300 0.075 0.000 0.901 36 R HN 0.347 nan 8.270 nan 0.000 0.456 37 G N 0.502 109.428 108.800 0.210 0.000 2.440 37 G HA2 -0.235 3.732 3.960 0.012 0.000 0.218 37 G HA3 -0.235 3.732 3.960 0.012 0.000 0.218 37 G C 1.342 176.514 174.900 0.455 0.000 1.154 37 G CA 0.973 46.282 45.100 0.347 0.000 0.767 37 G HN 0.324 nan 8.290 nan 0.000 0.552 38 L N -0.490 120.930 121.223 0.328 0.000 2.072 38 L HA 0.073 4.421 4.340 0.012 0.000 0.205 38 L C 2.683 179.657 176.870 0.173 0.000 1.079 38 L CA 0.485 55.417 54.840 0.153 0.000 0.752 38 L CB -0.420 41.663 42.059 0.040 0.000 0.906 38 L HN 0.244 nan 8.230 nan 0.000 0.436 39 L N 0.059 121.343 121.223 0.102 0.000 1.994 39 L HA -0.228 4.119 4.340 0.012 0.000 0.208 39 L C 2.473 179.371 176.870 0.047 0.000 1.071 39 L CA 1.732 56.594 54.840 0.037 0.000 0.745 39 L CB -0.268 41.801 42.059 0.017 0.000 0.892 39 L HN 0.117 nan 8.230 nan 0.000 0.431 40 E N -0.154 120.092 120.200 0.076 0.000 2.085 40 E HA -0.208 4.150 4.350 0.012 0.000 0.194 40 E C 2.144 178.778 176.600 0.056 0.000 0.994 40 E CA 1.468 57.893 56.400 0.042 0.000 0.801 40 E CB -0.439 29.301 29.700 0.067 0.000 0.743 40 E HN 0.628 nan 8.360 nan 0.000 0.453 41 A N 0.409 123.330 122.820 0.169 0.000 1.908 41 A HA -0.127 4.200 4.320 0.012 0.000 0.218 41 A C 2.328 180.063 177.584 0.253 0.000 1.181 41 A CA 2.045 54.214 52.037 0.219 0.000 0.627 41 A CB -0.770 18.403 19.000 0.288 0.000 0.818 41 A HN 0.318 nan 8.150 nan 0.000 0.445 42 A N -0.782 122.177 122.820 0.232 0.000 2.067 42 A HA 0.060 4.387 4.320 0.012 0.000 0.217 42 A C 2.281 179.846 177.584 -0.033 0.000 1.156 42 A CA 2.065 54.124 52.037 0.038 0.000 0.683 42 A CB -0.813 17.983 19.000 -0.340 0.000 0.808 42 A HN 0.707 nan 8.150 nan 0.000 0.455 43 T N -3.911 110.618 114.554 -0.043 0.000 3.010 43 T HA 0.070 4.428 4.350 0.012 0.000 0.252 43 T C 1.652 176.277 174.700 -0.125 0.000 1.047 43 T CA 0.564 62.616 62.100 -0.079 0.000 1.140 43 T CB -0.102 68.720 68.868 -0.076 0.000 0.885 43 T HN 0.197 nan 8.240 nan 0.000 0.464 44 R N 0.893 121.274 120.500 -0.198 0.000 2.317 44 R HA 0.391 4.739 4.340 0.012 0.000 0.208 44 R C 0.554 176.707 176.300 -0.244 0.000 0.914 44 R CA -0.208 55.655 56.100 -0.395 0.000 1.060 44 R CB -0.862 28.942 30.300 -0.826 0.000 1.015 44 R HN 0.466 nan 8.270 nan 0.000 0.498 45 K N 1.033 121.378 120.400 -0.091 0.000 3.490 45 K HA -0.126 4.202 4.320 0.012 0.000 0.273 45 K C -2.340 174.261 176.600 0.001 0.000 0.916 45 K CA 0.234 56.514 56.287 -0.011 0.000 0.718 45 K CB -0.736 31.763 32.500 -0.000 0.000 1.477 45 K HN 0.156 nan 8.250 nan 0.000 0.452 46 P HA 0.020 nan 4.420 nan 0.000 0.269 46 P C -0.247 177.097 177.300 0.074 0.000 1.215 46 P CA 0.081 63.215 63.100 0.057 0.000 0.780 46 P CB 0.655 32.397 31.700 0.070 0.000 0.898 47 D N 0.583 121.036 120.400 0.087 0.000 2.354 47 D HA 0.153 4.801 4.640 0.012 0.000 0.209 47 D C 0.511 176.855 176.300 0.073 0.000 1.015 47 D CA 0.701 54.755 54.000 0.089 0.000 0.867 47 D CB 0.617 41.468 40.800 0.086 0.000 0.933 47 D HN 0.216 nan 8.370 nan 0.000 0.520 48 L N 0.585 121.842 121.223 0.056 0.000 2.591 48 L HA 0.344 4.692 4.340 0.012 0.000 0.257 48 L C -1.933 174.954 176.870 0.028 0.000 0.935 48 L CA -0.501 54.355 54.840 0.026 0.000 0.873 48 L CB 2.572 44.644 42.059 0.023 0.000 1.397 48 L HN -0.276 nan 8.230 nan 0.000 0.414 49 I N 4.594 125.164 120.570 0.001 0.000 2.465 49 I HA 0.459 4.637 4.170 0.012 0.000 0.291 49 I C -0.775 175.303 176.117 -0.064 0.000 1.014 49 I CA -0.586 60.709 61.300 -0.008 0.000 1.093 49 I CB 2.104 40.119 38.000 0.025 0.000 1.267 49 I HN 0.406 nan 8.210 nan 0.000 0.431 50 I N 6.564 127.081 120.570 -0.089 0.000 2.330 50 I HA 0.321 4.498 4.170 0.012 0.000 0.289 50 I C -0.724 175.272 176.117 -0.203 0.000 1.001 50 I CA -0.543 60.672 61.300 -0.140 0.000 1.193 50 I CB 1.593 39.519 38.000 -0.124 0.000 1.345 50 I HN 0.316 nan 8.210 nan 0.000 0.461 51 L N 6.735 127.805 121.223 -0.255 0.000 2.346 51 L HA 0.564 4.911 4.340 0.012 0.000 0.276 51 L C -0.804 175.882 176.870 -0.306 0.000 1.006 51 L CA -0.075 54.565 54.840 -0.334 0.000 0.817 51 L CB 1.775 43.601 42.059 -0.388 0.000 1.272 51 L HN 0.488 nan 8.230 nan 0.000 0.421 52 D N 2.626 122.858 120.400 -0.280 0.000 2.198 52 D HA 0.372 5.019 4.640 0.012 0.000 0.247 52 D C 0.525 176.710 176.300 -0.191 0.000 1.010 52 D CA -0.291 53.579 54.000 -0.217 0.000 0.880 52 D CB 1.299 42.005 40.800 -0.158 0.000 1.209 52 D HN 0.572 nan 8.370 nan 0.000 0.451 53 L N 1.899 123.036 121.223 -0.142 0.000 2.221 53 L HA 0.313 4.660 4.340 0.012 0.000 0.202 53 L C 1.602 178.447 176.870 -0.041 0.000 1.074 53 L CA 0.106 54.897 54.840 -0.081 0.000 0.795 53 L CB -0.186 41.847 42.059 -0.043 0.000 0.960 53 L HN 0.486 nan 8.230 nan 0.000 0.458 54 G N 2.179 110.958 108.800 -0.035 0.000 2.588 54 G HA2 0.433 4.400 3.960 0.012 0.000 0.297 54 G HA3 0.433 4.400 3.960 0.012 0.000 0.297 54 G C -0.456 174.432 174.900 -0.020 0.000 0.874 54 G CA -0.109 44.981 45.100 -0.016 0.000 1.607 54 G HN 0.004 nan 8.290 nan 0.000 0.486 55 L N 3.428 124.644 121.223 -0.012 0.000 2.333 55 L HA 0.433 4.780 4.340 0.012 0.000 0.269 55 L C -1.140 175.735 176.870 0.009 0.000 1.010 55 L CA -2.220 52.616 54.840 -0.006 0.000 0.818 55 L CB 2.957 45.013 42.059 -0.006 0.000 1.306 55 L HN 0.220 nan 8.230 nan 0.000 0.430 56 P HA -0.099 nan 4.420 nan 0.000 0.222 56 P C 0.241 177.554 177.300 0.022 0.000 1.153 56 P CA 0.939 64.049 63.100 0.016 0.000 0.798 56 P CB 0.165 31.874 31.700 0.015 0.000 0.796 57 D N -0.880 119.538 120.400 0.030 0.000 2.363 57 D HA 0.306 4.954 4.640 0.012 0.000 0.214 57 D C 0.901 177.226 176.300 0.042 0.000 1.093 57 D CA -0.242 53.780 54.000 0.035 0.000 0.837 57 D CB 0.335 41.160 40.800 0.042 0.000 0.948 57 D HN 0.197 nan 8.370 nan 0.000 0.507 58 G N -0.327 108.498 108.800 0.041 0.000 2.339 58 G HA2 0.085 4.053 3.960 0.012 0.000 0.302 58 G HA3 0.085 4.053 3.960 0.012 0.000 0.302 58 G C -2.052 172.874 174.900 0.045 0.000 1.425 58 G CA -0.915 44.213 45.100 0.046 0.000 0.899 58 G HN 0.012 nan 8.290 nan 0.000 0.619 59 D N -0.206 120.221 120.400 0.045 0.000 2.345 59 D HA 0.374 5.022 4.640 0.012 0.000 0.247 59 D C 1.652 177.987 176.300 0.058 0.000 1.108 59 D CA 0.554 54.578 54.000 0.040 0.000 0.894 59 D CB 1.511 42.334 40.800 0.039 0.000 1.203 59 D HN 0.553 nan 8.370 nan 0.000 0.430 60 G N 3.361 112.180 108.800 0.032 0.000 2.470 60 G HA2 -0.191 3.776 3.960 0.012 0.000 0.220 60 G HA3 -0.191 3.776 3.960 0.012 0.000 0.220 60 G C 1.714 176.678 174.900 0.107 0.000 1.121 60 G CA 0.218 45.342 45.100 0.040 0.000 0.766 60 G HN 0.633 nan 8.290 nan 0.000 0.553 61 I N 0.333 120.948 120.570 0.074 0.000 2.335 61 I HA -0.151 4.027 4.170 0.012 0.000 0.251 61 I C 2.594 178.763 176.117 0.085 0.000 1.129 61 I CA 1.174 62.520 61.300 0.076 0.000 1.402 61 I CB 0.004 38.038 38.000 0.057 0.000 1.069 61 I HN 0.118 nan 8.210 nan 0.000 0.424 62 E N 0.673 120.926 120.200 0.090 0.000 2.268 62 E HA -0.226 4.132 4.350 0.012 0.000 0.195 62 E C 1.829 178.487 176.600 0.096 0.000 0.995 62 E CA 1.033 57.478 56.400 0.075 0.000 0.836 62 E CB -0.296 29.444 29.700 0.066 0.000 0.763 62 E HN 0.472 nan 8.360 nan 0.000 0.491 63 F N 0.159 120.102 119.950 -0.011 0.000 2.128 63 F HA 0.006 4.539 4.527 0.010 0.000 0.295 63 F C 1.882 177.646 175.800 -0.061 0.000 1.100 63 F CA 1.272 59.260 58.000 -0.019 0.000 1.260 63 F CB -0.209 38.777 39.000 -0.024 0.000 1.009 63 F HN -0.004 nan 8.300 nan 0.000 0.476 64 I N 0.372 121.096 120.570 0.256 0.000 2.208 64 I HA -0.312 3.866 4.170 0.012 0.000 0.245 64 I C 2.497 178.581 176.117 -0.055 0.000 1.097 64 I CA 1.462 62.821 61.300 0.099 0.000 1.363 64 I CB -0.474 37.576 38.000 0.083 0.000 1.051 64 I HN 0.090 nan 8.210 nan 0.000 0.413 65 R N 0.260 120.742 120.500 -0.029 0.000 2.081 65 R HA -0.185 4.162 4.340 0.012 0.000 0.235 65 R C 2.092 178.335 176.300 -0.095 0.000 1.131 65 R CA 1.561 57.630 56.100 -0.051 0.000 0.960 65 R CB -0.464 29.828 30.300 -0.013 0.000 0.856 65 R HN 0.428 nan 8.270 nan 0.000 0.436 66 D N 0.908 121.240 120.400 -0.114 0.000 2.084 66 D HA -0.164 4.484 4.640 0.012 0.000 0.194 66 D C 1.931 178.034 176.300 -0.328 0.000 0.990 66 D CA 1.009 54.942 54.000 -0.112 0.000 0.826 66 D CB 0.090 40.841 40.800 -0.083 0.000 0.971 66 D HN 0.020 nan 8.370 nan 0.000 0.453 67 L N 1.551 122.433 121.223 -0.568 0.000 1.990 67 L HA -0.168 4.180 4.340 0.012 0.000 0.213 67 L C 2.415 178.757 176.870 -0.880 0.000 1.072 67 L CA 1.666 55.901 54.840 -1.010 0.000 0.755 67 L CB -0.531 41.081 42.059 -0.746 0.000 0.889 67 L HN -0.083 nan 8.230 nan 0.000 0.432 68 R N -0.166 120.066 120.500 -0.447 0.000 2.200 68 R HA -0.155 4.192 4.340 0.012 0.000 0.234 68 R C 2.122 178.296 176.300 -0.210 0.000 1.127 68 R CA 1.209 57.136 56.100 -0.288 0.000 0.989 68 R CB -0.715 29.488 30.300 -0.163 0.000 0.869 68 R HN 0.660 nan 8.270 nan 0.000 0.459 69 Q N -0.753 118.938 119.800 -0.182 0.000 2.291 69 Q HA -0.140 4.207 4.340 0.012 0.000 0.206 69 Q C 1.154 177.208 176.000 0.089 0.000 0.976 69 Q CA 1.392 57.184 55.803 -0.018 0.000 0.875 69 Q CB 0.041 28.828 28.738 0.081 0.000 0.927 69 Q HN 0.612 nan 8.270 nan 0.000 0.450 70 W N -2.648 118.625 121.300 -0.045 0.000 2.079 70 W HA 0.531 5.195 4.660 0.008 0.000 0.285 70 W C -0.137 176.365 176.519 -0.029 0.000 0.891 70 W CA -0.366 56.957 57.345 -0.037 0.000 1.308 70 W CB 0.263 29.695 29.460 -0.047 0.000 1.047 70 W HN -0.138 nan 8.180 nan 0.000 0.522 71 S N 0.599 116.150 115.700 -0.249 0.000 2.533 71 S HA 0.621 5.099 4.470 0.012 0.000 0.271 71 S C -0.188 174.297 174.600 -0.191 0.000 1.143 71 S CA 0.336 58.417 58.200 -0.198 0.000 0.891 71 S CB 1.662 64.603 63.200 -0.432 0.000 1.105 71 S HN 0.198 nan 8.310 nan 0.000 0.468 72 A N 2.924 125.698 122.820 -0.076 0.000 2.465 72 A HA 0.474 4.801 4.320 0.012 0.000 0.255 72 A C 0.657 178.101 177.584 -0.234 0.000 1.274 72 A CA 0.180 52.157 52.037 -0.099 0.000 0.920 72 A CB -0.701 18.327 19.000 0.048 0.000 1.033 72 A HN 1.425 nan 8.150 nan 0.000 0.516 73 V N -1.991 117.830 119.914 -0.156 0.000 2.763 73 V HA 0.258 4.386 4.120 0.012 0.000 0.306 73 V C -2.691 173.267 176.094 -0.227 0.000 1.059 73 V CA -1.811 60.391 62.300 -0.164 0.000 1.138 73 V CB -0.195 31.601 31.823 -0.046 0.000 0.940 73 V HN 0.199 nan 8.190 nan 0.000 0.489 74 P HA 0.304 nan 4.420 nan 0.000 0.266 74 P C -0.736 176.508 177.300 -0.093 0.000 1.195 74 P CA 0.091 63.089 63.100 -0.171 0.000 0.768 74 P CB 0.705 32.336 31.700 -0.115 0.000 0.838 75 V N 5.041 124.906 119.914 -0.081 0.000 2.569 75 V HA 0.386 4.514 4.120 0.012 0.000 0.301 75 V C -0.146 175.905 176.094 -0.072 0.000 1.044 75 V CA -0.341 61.921 62.300 -0.064 0.000 0.874 75 V CB 1.774 33.572 31.823 -0.042 0.000 1.002 75 V HN 0.408 nan 8.190 nan 0.000 0.424 76 I N 4.823 125.336 120.570 -0.095 0.000 2.389 76 I HA 0.452 4.629 4.170 0.012 0.000 0.288 76 I C -0.427 175.576 176.117 -0.191 0.000 0.999 76 I CA -0.865 60.367 61.300 -0.115 0.000 1.129 76 I CB 2.166 40.105 38.000 -0.100 0.000 1.288 76 I HN 0.274 nan 8.210 nan 0.000 0.444 77 V N 7.476 127.237 119.914 -0.255 0.000 2.498 77 V HA 0.309 4.437 4.120 0.012 0.000 0.279 77 V C -0.016 175.751 176.094 -0.546 0.000 1.048 77 V CA -0.380 61.655 62.300 -0.441 0.000 0.967 77 V CB 1.728 33.177 31.823 -0.623 0.000 0.988 77 V HN 0.486 nan 8.190 nan 0.000 0.473 78 L N 5.049 125.991 121.223 -0.468 0.000 2.388 78 L HA 0.658 5.005 4.340 0.012 0.000 0.267 78 L C -0.460 176.201 176.870 -0.348 0.000 0.995 78 L CA 0.245 54.828 54.840 -0.428 0.000 0.864 78 L CB 1.500 43.304 42.059 -0.425 0.000 1.216 78 L HN 0.774 nan 8.230 nan 0.000 0.430 79 S N 2.111 117.631 115.700 -0.300 0.000 2.564 79 S HA 0.625 5.102 4.470 0.012 0.000 0.274 79 S C 0.723 175.312 174.600 -0.017 0.000 1.124 79 S CA 0.255 58.359 58.200 -0.160 0.000 0.869 79 S CB 2.042 65.130 63.200 -0.188 0.000 1.105 79 S HN 0.689 nan 8.310 nan 0.000 0.472 80 A N 2.711 125.535 122.820 0.007 0.000 2.015 80 A HA 0.102 4.429 4.320 0.012 0.000 0.219 80 A C 0.902 178.528 177.584 0.070 0.000 1.163 80 A CA 0.707 52.768 52.037 0.041 0.000 0.646 80 A CB -0.371 18.644 19.000 0.025 0.000 0.806 80 A HN 0.742 nan 8.150 nan 0.000 0.448 81 R N 0.991 121.547 120.500 0.094 0.000 2.351 81 R HA 0.202 4.550 4.340 0.012 0.000 0.318 81 R C 0.283 176.673 176.300 0.150 0.000 1.055 81 R CA 0.734 56.900 56.100 0.110 0.000 0.968 81 R CB 0.217 30.587 30.300 0.117 0.000 0.974 81 R HN 0.441 nan 8.270 nan 0.000 0.439 82 S N 0.279 116.024 115.700 0.075 0.000 2.559 82 S HA 0.068 4.545 4.470 0.012 0.000 0.226 82 S C 0.286 174.871 174.600 -0.025 0.000 1.000 82 S CA -0.560 57.666 58.200 0.042 0.000 0.948 82 S CB 0.406 63.633 63.200 0.045 0.000 0.870 82 S HN 0.401 nan 8.310 nan 0.000 0.497 83 E N 2.569 122.753 120.200 -0.027 0.000 2.413 83 E HA 0.092 4.449 4.350 0.012 0.000 0.263 83 E C 1.015 177.552 176.600 -0.105 0.000 1.015 83 E CA -0.088 56.283 56.400 -0.048 0.000 0.916 83 E CB 0.452 30.134 29.700 -0.030 0.000 0.947 83 E HN 0.498 nan 8.360 nan 0.000 0.440 84 E N 1.789 121.933 120.200 -0.093 0.000 2.130 84 E HA -0.253 4.104 4.350 0.012 0.000 0.196 84 E C 1.454 177.984 176.600 -0.116 0.000 0.998 84 E CA 1.683 58.015 56.400 -0.113 0.000 0.806 84 E CB 0.199 29.855 29.700 -0.073 0.000 0.738 84 E HN 0.517 nan 8.360 nan 0.000 0.459 85 S N 0.404 116.057 115.700 -0.079 0.000 2.402 85 S HA -0.142 4.335 4.470 0.012 0.000 0.229 85 S C 1.482 176.043 174.600 -0.066 0.000 1.021 85 S CA 1.152 59.316 58.200 -0.060 0.000 0.974 85 S CB -0.087 63.092 63.200 -0.034 0.000 0.800 85 S HN 0.222 nan 8.310 nan 0.000 0.484 86 D N 2.204 122.557 120.400 -0.080 0.000 2.117 86 D HA -0.034 4.614 4.640 0.012 0.000 0.198 86 D C 1.992 178.201 176.300 -0.152 0.000 0.982 86 D CA 1.148 55.117 54.000 -0.053 0.000 0.828 86 D CB -0.192 40.609 40.800 0.002 0.000 0.967 86 D HN 0.537 nan 8.370 nan 0.000 0.464 87 K N 0.541 120.687 120.400 -0.423 0.000 2.026 87 K HA -0.073 4.254 4.320 0.012 0.000 0.208 87 K C 2.401 178.877 176.600 -0.205 0.000 1.048 87 K CA 0.681 56.591 56.287 -0.629 0.000 0.929 87 K CB -0.128 31.949 32.500 -0.706 0.000 0.713 87 K HN 0.135 nan 8.250 nan 0.000 0.439 88 I N 1.459 121.945 120.570 -0.140 0.000 2.163 88 I HA -0.321 3.857 4.170 0.012 0.000 0.243 88 I C 2.599 178.698 176.117 -0.030 0.000 1.085 88 I CA 1.363 62.623 61.300 -0.068 0.000 1.347 88 I CB -0.416 37.551 38.000 -0.056 0.000 1.044 88 I HN 0.179 nan 8.210 nan 0.000 0.408 89 A N 0.491 123.300 122.820 -0.020 0.000 1.873 89 A HA -0.123 4.204 4.320 0.012 0.000 0.215 89 A C 2.519 180.124 177.584 0.035 0.000 1.186 89 A CA 1.821 53.863 52.037 0.009 0.000 0.616 89 A CB -0.885 18.124 19.000 0.015 0.000 0.823 89 A HN 0.427 nan 8.150 nan 0.000 0.442 90 A N -0.371 122.493 122.820 0.073 0.000 1.930 90 A HA 0.048 4.376 4.320 0.012 0.000 0.217 90 A C 2.146 179.782 177.584 0.086 0.000 1.175 90 A CA 1.345 53.450 52.037 0.113 0.000 0.627 90 A CB -0.550 18.592 19.000 0.237 0.000 0.815 90 A HN 0.461 nan 8.150 nan 0.000 0.443 91 L N -0.600 120.667 121.223 0.074 0.000 2.056 91 L HA -0.159 4.188 4.340 0.012 0.000 0.207 91 L C 1.881 178.761 176.870 0.017 0.000 1.078 91 L CA 1.331 56.197 54.840 0.043 0.000 0.749 91 L CB -0.555 41.520 42.059 0.026 0.000 0.901 91 L HN 0.253 nan 8.230 nan 0.000 0.433 92 D N 0.101 120.507 120.400 0.011 0.000 2.224 92 D HA -0.069 4.578 4.640 0.012 0.000 0.205 92 D C 2.171 178.472 176.300 0.002 0.000 0.965 92 D CA 1.214 55.216 54.000 0.002 0.000 0.852 92 D CB 0.136 40.935 40.800 -0.001 0.000 0.947 92 D HN 0.270 nan 8.370 nan 0.000 0.494 93 A N -0.378 122.448 122.820 0.009 0.000 2.119 93 A HA 0.302 4.630 4.320 0.012 0.000 0.217 93 A C 1.796 179.375 177.584 -0.008 0.000 1.153 93 A CA 1.634 53.674 52.037 0.004 0.000 0.692 93 A CB 0.051 19.061 19.000 0.017 0.000 0.799 93 A HN 0.302 nan 8.150 nan 0.000 0.458 94 G N -2.994 105.803 108.800 -0.006 0.000 2.370 94 G HA2 0.294 4.262 3.960 0.012 0.000 0.174 94 G HA3 0.294 4.262 3.960 0.012 0.000 0.174 94 G C 0.340 175.225 174.900 -0.025 0.000 1.002 94 G CA 0.055 45.140 45.100 -0.025 0.000 0.730 94 G HN 1.250 nan 8.290 nan 0.000 0.497 95 A N 0.235 123.054 122.820 -0.000 0.000 2.406 95 A HA 0.564 4.891 4.320 0.012 0.000 0.243 95 A C 0.986 178.566 177.584 -0.005 0.000 1.082 95 A CA 0.839 52.874 52.037 -0.003 0.000 0.786 95 A CB 0.357 19.372 19.000 0.024 0.000 1.029 95 A HN 0.137 nan 8.150 nan 0.000 0.495 96 D N -0.928 119.460 120.400 -0.020 0.000 2.355 96 D HA 0.093 4.741 4.640 0.012 0.000 0.206 96 D C -0.384 175.919 176.300 0.005 0.000 1.010 96 D CA 0.811 54.799 54.000 -0.019 0.000 0.875 96 D CB 0.507 41.280 40.800 -0.046 0.000 0.966 96 D HN 0.609 nan 8.370 nan 0.000 0.512 97 D N -1.495 118.916 120.400 0.018 0.000 2.639 97 D HA 0.210 4.858 4.640 0.012 0.000 0.271 97 D C -1.946 174.409 176.300 0.092 0.000 1.254 97 D CA -0.568 53.460 54.000 0.047 0.000 0.810 97 D CB 1.607 42.417 40.800 0.017 0.000 1.351 97 D HN -0.223 nan 8.370 nan 0.000 0.427 98 Y N 1.039 121.316 120.300 -0.039 0.000 2.399 98 Y HA 0.531 5.089 4.550 0.013 0.000 0.327 98 Y C -1.697 174.178 175.900 -0.042 0.000 1.111 98 Y CA -0.648 57.425 58.100 -0.046 0.000 1.047 98 Y CB 1.046 39.486 38.460 -0.034 0.000 1.259 98 Y HN 0.346 nan 8.280 nan 0.000 0.434 99 L N 5.575 126.836 121.223 0.064 0.000 2.362 99 L HA 0.585 4.932 4.340 0.012 0.000 0.275 99 L C -0.154 176.774 176.870 0.098 0.000 0.998 99 L CA -0.954 53.947 54.840 0.102 0.000 0.820 99 L CB 2.235 44.277 42.059 -0.028 0.000 1.270 99 L HN 0.762 nan 8.230 nan 0.000 0.415 100 S N 2.102 117.927 115.700 0.208 0.000 2.601 100 S HA 0.459 4.936 4.470 0.012 0.000 0.271 100 S C -0.419 174.266 174.600 0.142 0.000 1.305 100 S CA -0.882 57.425 58.200 0.179 0.000 1.022 100 S CB 1.224 64.531 63.200 0.180 0.000 0.940 100 S HN 0.514 nan 8.310 nan 0.000 0.525 101 K N 1.649 122.124 120.400 0.126 0.000 2.110 101 K HA 0.510 4.838 4.320 0.012 0.000 0.263 101 K C -2.406 174.265 176.600 0.119 0.000 0.975 101 K CA -1.862 54.544 56.287 0.199 0.000 0.895 101 K CB 0.092 32.702 32.500 0.184 0.000 1.060 101 K HN 0.517 nan 8.250 nan 0.000 0.448 102 P HA 0.100 nan 4.420 nan 0.000 0.272 102 P C -1.014 176.383 177.300 0.163 0.000 1.223 102 P CA -0.262 62.893 63.100 0.092 0.000 0.784 102 P CB 0.328 32.006 31.700 -0.036 0.000 0.923 103 F N -1.361 118.574 119.950 -0.024 0.000 2.654 103 F HA 0.787 5.322 4.527 0.012 0.000 0.334 103 F C -0.168 175.639 175.800 0.013 0.000 1.078 103 F CA -1.545 56.457 58.000 0.004 0.000 0.986 103 F CB 0.741 39.752 39.000 0.018 0.000 1.362 103 F HN 0.347 nan 8.300 nan 0.000 0.498 104 G N 1.375 110.237 108.800 0.103 0.000 2.347 104 G HA2 0.438 4.405 3.960 0.012 0.000 0.314 104 G HA3 0.438 4.405 3.960 0.012 0.000 0.314 104 G C 0.240 175.260 174.900 0.199 0.000 1.126 104 G CA -0.438 44.671 45.100 0.015 0.000 0.929 104 G HN 0.838 nan 8.290 nan 0.000 0.441 105 I N 3.614 124.269 120.570 0.141 0.000 2.185 105 I HA -0.162 4.015 4.170 0.012 0.000 0.246 105 I C 2.563 178.802 176.117 0.204 0.000 1.088 105 I CA 2.224 63.719 61.300 0.324 0.000 1.347 105 I CB -0.443 37.715 38.000 0.263 0.000 1.041 105 I HN 0.502 nan 8.210 nan 0.000 0.415 106 G N -0.572 108.303 108.800 0.126 0.000 2.491 106 G HA2 -0.365 3.603 3.960 0.012 0.000 0.218 106 G HA3 -0.365 3.603 3.960 0.012 0.000 0.218 106 G C 1.599 176.555 174.900 0.094 0.000 1.180 106 G CA 0.993 46.145 45.100 0.086 0.000 0.774 106 G HN 0.553 nan 8.290 nan 0.000 0.562 107 E N -0.282 119.986 120.200 0.114 0.000 2.051 107 E HA -0.143 4.215 4.350 0.012 0.000 0.192 107 E C 2.428 179.091 176.600 0.104 0.000 0.991 107 E CA 0.989 57.450 56.400 0.102 0.000 0.799 107 E CB -0.243 29.523 29.700 0.111 0.000 0.748 107 E HN 0.262 nan 8.360 nan 0.000 0.449 108 L N 1.511 122.826 121.223 0.154 0.000 1.963 108 L HA -0.302 4.045 4.340 0.012 0.000 0.220 108 L C 2.327 179.236 176.870 0.065 0.000 1.076 108 L CA 2.143 57.044 54.840 0.102 0.000 0.772 108 L CB -0.801 41.350 42.059 0.153 0.000 0.892 108 L HN 0.227 nan 8.230 nan 0.000 0.435 109 Q N -1.177 118.670 119.800 0.078 0.000 2.181 109 Q HA -0.198 4.150 4.340 0.012 0.000 0.205 109 Q C 2.143 178.163 176.000 0.033 0.000 0.980 109 Q CA 1.557 57.387 55.803 0.045 0.000 0.862 109 Q CB -0.272 28.490 28.738 0.039 0.000 0.905 109 Q HN 0.746 nan 8.270 nan 0.000 0.429 110 A N 1.138 123.982 122.820 0.040 0.000 1.855 110 A HA -0.179 4.149 4.320 0.012 0.000 0.215 110 A C 1.956 179.557 177.584 0.027 0.000 1.191 110 A CA 1.194 53.249 52.037 0.032 0.000 0.613 110 A CB -0.385 18.636 19.000 0.035 0.000 0.829 110 A HN 0.222 nan 8.150 nan 0.000 0.442 111 R N -0.427 120.091 120.500 0.029 0.000 2.105 111 R HA -0.058 4.289 4.340 0.012 0.000 0.239 111 R C 2.023 178.330 176.300 0.012 0.000 1.135 111 R CA 1.284 57.397 56.100 0.020 0.000 0.967 111 R CB -0.581 29.731 30.300 0.019 0.000 0.861 111 R HN 0.485 nan 8.270 nan 0.000 0.442 112 L N 0.426 121.655 121.223 0.011 0.000 2.079 112 L HA -0.227 4.120 4.340 0.012 0.000 0.210 112 L C 2.569 179.448 176.870 0.014 0.000 1.081 112 L CA 1.575 56.419 54.840 0.007 0.000 0.752 112 L CB -0.329 41.735 42.059 0.007 0.000 0.896 112 L HN 0.245 nan 8.230 nan 0.000 0.433 113 R N -1.024 119.487 120.500 0.017 0.000 2.090 113 R HA -0.101 4.247 4.340 0.012 0.000 0.228 113 R C 2.205 178.518 176.300 0.021 0.000 1.110 113 R CA 0.949 57.061 56.100 0.019 0.000 0.973 113 R CB -0.399 29.912 30.300 0.018 0.000 0.869 113 R HN 0.187 nan 8.270 nan 0.000 0.440 114 V N 1.309 121.235 119.914 0.020 0.000 2.287 114 V HA -0.275 3.852 4.120 0.012 0.000 0.248 114 V C 2.434 178.543 176.094 0.025 0.000 1.053 114 V CA 2.127 64.440 62.300 0.021 0.000 1.027 114 V CB -0.672 31.162 31.823 0.019 0.000 0.646 114 V HN 0.414 nan 8.190 nan 0.000 0.447 115 A N -0.993 121.839 122.820 0.020 0.000 2.067 115 A HA -0.064 4.263 4.320 0.012 0.000 0.219 115 A C 2.075 179.685 177.584 0.043 0.000 1.158 115 A CA 1.402 53.451 52.037 0.020 0.000 0.661 115 A CB -0.388 18.611 19.000 -0.001 0.000 0.801 115 A HN 0.545 nan 8.150 nan 0.000 0.452 116 L N -1.050 120.199 121.223 0.042 0.000 2.567 116 L HA 0.049 4.396 4.340 0.012 0.000 0.225 116 L C 2.519 179.420 176.870 0.051 0.000 1.119 116 L CA 0.737 55.609 54.840 0.054 0.000 0.871 116 L CB -0.074 42.008 42.059 0.040 0.000 1.036 116 L HN 0.587 nan 8.230 nan 0.000 0.459 117 R N -1.123 119.404 120.500 0.044 0.000 2.175 117 R HA 0.094 4.441 4.340 0.012 0.000 0.202 117 R C 2.075 178.400 176.300 0.040 0.000 1.018 117 R CA -0.028 56.093 56.100 0.035 0.000 1.029 117 R CB -0.059 30.257 30.300 0.027 0.000 0.959 117 R HN 0.020 nan 8.270 nan 0.000 0.480 118 R N 0.075 120.609 120.500 0.057 0.000 2.100 118 R HA 0.002 4.350 4.340 0.012 0.000 0.220 118 R C 1.899 178.256 176.300 0.095 0.000 1.091 118 R CA 1.350 57.488 56.100 0.063 0.000 0.986 118 R CB -0.502 29.834 30.300 0.060 0.000 0.888 118 R HN 0.474 nan 8.270 nan 0.000 0.444 119 H N -0.018 119.055 119.070 0.005 0.000 2.465 119 H HA 0.095 4.659 4.556 0.014 0.000 0.289 119 H C 0.486 175.818 175.328 0.007 0.000 1.022 119 H CA 0.605 56.656 56.048 0.004 0.000 1.340 119 H CB 0.655 30.419 29.762 0.003 0.000 1.437 119 H HN 0.096 nan 8.280 nan 0.000 0.539 120 S N 0.000 115.699 115.700 -0.002 0.000 2.498 120 S HA 0.000 4.477 4.470 0.012 0.000 0.327 120 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 120 S CB 0.000 63.203 63.200 0.005 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517