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 3guy_1_G DATA FIRST_RESID 1 DATA SEQUENCE LIVITGASSG LGAELAKLYD AEGKATYLTG RSESKLSTVT NCLSNNVGYR DATA SEQUENCE ARDLASHQEV EQLFEQLDSI PSTVVHSAGS GYFGLLQEQD PEQIQTLIEN DATA SEQUENCE NLSSAINVLR ELVKRYKDQP VNVVMIMSTA AQQPKAQEST YCAVKWAVKG DATA SEQUENCE LIESVRLELK GKPMKIIAVY PGGMATEFWE TSGKSLDTSS FMSAEDAALM DATA SEQUENCE IHGALANIGN GYVSDITVNR EGHHHHHH 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.815 176.870 -0.092 0.000 1.165 1 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 1 L CB 0.000 42.038 42.059 -0.036 0.000 0.961 2 I N 5.790 126.296 120.570 -0.107 0.000 2.312 2 I HA 0.427 4.597 4.170 -0.001 0.000 0.290 2 I C 0.006 176.110 176.117 -0.022 0.000 1.008 2 I CA -0.668 60.536 61.300 -0.160 0.000 1.226 2 I CB 1.373 39.142 38.000 -0.385 0.000 1.371 2 I HN 0.269 nan 8.210 nan 0.000 0.468 3 V N 7.797 127.724 119.914 0.022 0.000 2.432 3 V HA 0.423 4.543 4.120 -0.001 0.000 0.275 3 V C 0.349 176.508 176.094 0.109 0.000 1.043 3 V CA -0.419 61.946 62.300 0.109 0.000 0.925 3 V CB 1.655 33.559 31.823 0.136 0.000 0.985 3 V HN 0.431 nan 8.190 nan 0.000 0.466 4 I N 4.703 125.341 120.570 0.113 0.000 2.410 4 I HA 0.362 4.532 4.170 -0.001 0.000 0.286 4 I C 0.590 176.758 176.117 0.086 0.000 1.009 4 I CA -0.333 61.028 61.300 0.103 0.000 1.111 4 I CB 2.087 40.144 38.000 0.093 0.000 1.262 4 I HN 0.717 nan 8.210 nan 0.000 0.443 5 T N 1.400 116.011 114.554 0.094 0.000 2.847 5 T HA 0.466 4.815 4.350 -0.001 0.000 0.279 5 T C 1.168 175.861 174.700 -0.012 0.000 0.984 5 T CA 0.206 62.343 62.100 0.061 0.000 0.988 5 T CB 1.523 70.469 68.868 0.130 0.000 1.040 5 T HN 1.028 nan 8.240 nan 0.000 0.528 6 G N 0.106 108.888 108.800 -0.030 0.000 2.321 6 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.287 6 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.287 6 G C 0.765 175.652 174.900 -0.022 0.000 1.018 6 G CA 0.247 45.322 45.100 -0.042 0.000 0.855 6 G HN 1.528 nan 8.290 nan 0.000 0.507 7 A N -0.595 122.218 122.820 -0.012 0.000 2.251 7 A HA 0.537 4.856 4.320 -0.001 0.000 0.209 7 A C 2.288 179.851 177.584 -0.035 0.000 1.187 7 A CA 1.588 53.616 52.037 -0.015 0.000 0.823 7 A CB -0.093 18.903 19.000 -0.008 0.000 0.846 7 A HN 0.730 nan 8.150 nan 0.000 0.486 8 S N 0.190 115.869 115.700 -0.034 0.000 2.423 8 S HA 0.039 4.508 4.470 -0.001 0.000 0.231 8 S C 0.915 175.491 174.600 -0.041 0.000 1.014 8 S CA 0.866 59.039 58.200 -0.045 0.000 0.965 8 S CB -0.246 62.936 63.200 -0.030 0.000 0.785 8 S HN 0.971 nan 8.310 nan 0.000 0.495 9 S N -1.755 113.927 115.700 -0.030 0.000 2.655 9 S HA 0.645 5.114 4.470 -0.001 0.000 0.266 9 S C 0.087 174.675 174.600 -0.020 0.000 1.149 9 S CA -0.465 57.719 58.200 -0.027 0.000 0.818 9 S CB 0.690 63.877 63.200 -0.023 0.000 1.130 9 S HN 1.063 nan 8.310 nan 0.000 0.476 10 G N 0.697 109.486 108.800 -0.019 0.000 2.539 10 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.256 10 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.256 10 G C 0.495 175.388 174.900 -0.012 0.000 1.233 10 G CA 0.367 45.458 45.100 -0.015 0.000 0.936 10 G HN 1.649 nan 8.290 nan 0.000 0.571 11 L N 1.832 123.052 121.223 -0.005 0.000 2.012 11 L HA 0.141 4.480 4.340 -0.001 0.000 0.210 11 L C 3.137 180.008 176.870 0.001 0.000 1.073 11 L CA 3.489 58.329 54.840 0.000 0.000 0.748 11 L CB -1.290 40.775 42.059 0.011 0.000 0.891 11 L HN 1.278 nan 8.230 nan 0.000 0.431 12 G N -1.151 107.649 108.800 0.001 0.000 2.476 12 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.218 12 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.218 12 G C 1.606 176.510 174.900 0.007 0.000 1.164 12 G CA 1.068 46.174 45.100 0.010 0.000 0.768 12 G HN 0.659 nan 8.290 nan 0.000 0.560 13 A N 0.421 123.234 122.820 -0.012 0.000 1.902 13 A HA 0.005 4.324 4.320 -0.001 0.000 0.217 13 A C 2.260 179.826 177.584 -0.029 0.000 1.181 13 A CA 1.930 53.952 52.037 -0.025 0.000 0.623 13 A CB -0.248 18.732 19.000 -0.035 0.000 0.818 13 A HN 0.293 nan 8.150 nan 0.000 0.443 14 E N 0.004 120.185 120.200 -0.031 0.000 2.152 14 E HA -0.048 4.301 4.350 -0.001 0.000 0.192 14 E C 2.007 178.559 176.600 -0.081 0.000 0.983 14 E CA 0.618 56.988 56.400 -0.050 0.000 0.818 14 E CB -0.353 29.322 29.700 -0.041 0.000 0.758 14 E HN 0.679 nan 8.360 nan 0.000 0.467 15 L N 0.454 121.643 121.223 -0.058 0.000 2.109 15 L HA -0.085 4.255 4.340 -0.001 0.000 0.207 15 L C 2.530 179.378 176.870 -0.036 0.000 1.086 15 L CA 0.884 55.663 54.840 -0.100 0.000 0.760 15 L CB -0.563 41.506 42.059 0.016 0.000 0.910 15 L HN 0.039 nan 8.230 nan 0.000 0.437 16 A N 0.720 123.569 122.820 0.047 0.000 1.884 16 A HA -0.298 4.022 4.320 -0.001 0.000 0.219 16 A C 2.315 179.910 177.584 0.018 0.000 1.197 16 A CA 2.244 54.323 52.037 0.071 0.000 0.637 16 A CB -0.493 18.521 19.000 0.023 0.000 0.827 16 A HN 0.348 nan 8.150 nan 0.000 0.450 17 K N -0.578 119.798 120.400 -0.041 0.000 2.057 17 K HA -0.036 4.283 4.320 -0.001 0.000 0.207 17 K C 1.905 178.439 176.600 -0.110 0.000 1.049 17 K CA 1.424 57.673 56.287 -0.062 0.000 0.931 17 K CB -0.356 32.104 32.500 -0.067 0.000 0.714 17 K HN 0.494 nan 8.250 nan 0.000 0.440 18 L N -0.507 120.582 121.223 -0.223 0.000 2.072 18 L HA -0.154 4.186 4.340 -0.001 0.000 0.205 18 L C 2.143 178.776 176.870 -0.395 0.000 1.079 18 L CA 1.091 55.683 54.840 -0.413 0.000 0.752 18 L CB -0.405 41.205 42.059 -0.748 0.000 0.906 18 L HN 0.152 nan 8.230 nan 0.000 0.436 19 Y N 0.005 120.175 120.300 -0.216 0.000 2.333 19 Y HA -0.257 4.293 4.550 -0.001 0.000 0.290 19 Y C 2.283 178.165 175.900 -0.031 0.000 1.144 19 Y CA 1.324 59.385 58.100 -0.065 0.000 1.228 19 Y CB -0.539 37.924 38.460 0.006 0.000 0.985 19 Y HN 0.280 nan 8.280 nan 0.000 0.542 20 D N -0.431 120.024 120.400 0.091 0.000 2.103 20 D HA -0.121 4.519 4.640 -0.001 0.000 0.199 20 D C 2.223 178.541 176.300 0.031 0.000 0.978 20 D CA 1.250 55.282 54.000 0.052 0.000 0.829 20 D CB -0.166 40.645 40.800 0.020 0.000 0.981 20 D HN 0.173 nan 8.370 nan 0.000 0.464 21 A N 0.134 122.953 122.820 -0.001 0.000 2.121 21 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 21 A C 1.658 179.254 177.584 0.020 0.000 1.154 21 A CA 0.944 52.979 52.037 -0.004 0.000 0.679 21 A CB -0.427 18.553 19.000 -0.033 0.000 0.795 21 A HN 0.332 nan 8.150 nan 0.000 0.458 22 E N -0.955 119.273 120.200 0.047 0.000 2.437 22 E HA 0.256 4.606 4.350 -0.001 0.000 0.189 22 E C 0.959 177.605 176.600 0.077 0.000 1.054 22 E CA 0.149 56.598 56.400 0.082 0.000 0.874 22 E CB -0.192 29.599 29.700 0.152 0.000 1.011 22 E HN 0.673 nan 8.360 nan 0.000 0.474 23 G N 2.482 111.318 108.800 0.059 0.000 2.198 23 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.260 23 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.260 23 G C -0.038 174.896 174.900 0.056 0.000 1.025 23 G CA 0.480 45.610 45.100 0.049 0.000 0.769 23 G HN 0.184 nan 8.290 nan 0.000 0.507 24 K N -0.055 120.392 120.400 0.078 0.000 2.123 24 K HA 0.721 5.040 4.320 -0.001 0.000 0.259 24 K C 0.466 177.096 176.600 0.051 0.000 0.960 24 K CA -0.141 56.185 56.287 0.066 0.000 0.872 24 K CB 1.743 34.298 32.500 0.091 0.000 1.079 24 K HN 0.429 nan 8.250 nan 0.000 0.440 25 A N 1.599 124.435 122.820 0.026 0.000 2.366 25 A HA 0.349 4.668 4.320 -0.001 0.000 0.272 25 A C 0.005 177.607 177.584 0.029 0.000 1.135 25 A CA -0.317 51.739 52.037 0.032 0.000 0.804 25 A CB 0.086 19.104 19.000 0.030 0.000 1.064 25 A HN 0.728 nan 8.150 nan 0.000 0.499 26 T N -0.458 114.129 114.554 0.055 0.000 2.887 26 T HA 0.590 4.939 4.350 -0.001 0.000 0.288 26 T C -1.047 173.724 174.700 0.119 0.000 1.021 26 T CA -0.450 61.690 62.100 0.067 0.000 1.000 26 T CB 1.219 70.123 68.868 0.059 0.000 1.034 26 T HN 0.560 nan 8.240 nan 0.000 0.467 27 Y N 2.355 122.662 120.300 0.011 0.000 2.326 27 Y HA 0.624 5.173 4.550 -0.001 0.000 0.331 27 Y C -1.202 174.715 175.900 0.028 0.000 0.962 27 Y CA -1.290 56.822 58.100 0.022 0.000 1.167 27 Y CB 1.062 39.516 38.460 -0.010 0.000 1.148 27 Y HN 0.709 nan 8.280 nan 0.000 0.463 28 L N 5.653 126.703 121.223 -0.288 0.000 2.317 28 L HA 0.627 4.966 4.340 -0.001 0.000 0.281 28 L C 0.014 176.825 176.870 -0.099 0.000 1.024 28 L CA -0.687 54.084 54.840 -0.114 0.000 0.810 28 L CB 1.908 43.912 42.059 -0.092 0.000 1.240 28 L HN 0.581 nan 8.230 nan 0.000 0.427 29 T N 1.110 115.666 114.554 0.003 0.000 2.906 29 T HA 0.895 5.244 4.350 -0.001 0.000 0.295 29 T C -0.478 174.235 174.700 0.022 0.000 1.075 29 T CA -0.180 61.937 62.100 0.027 0.000 1.005 29 T CB 2.088 70.990 68.868 0.056 0.000 1.136 29 T HN 0.914 nan 8.240 nan 0.000 0.498 30 G N 1.349 110.165 108.800 0.026 0.000 2.356 30 G HA2 0.316 4.275 3.960 -0.001 0.000 0.294 30 G HA3 0.316 4.275 3.960 -0.001 0.000 0.294 30 G C -0.062 174.852 174.900 0.023 0.000 1.423 30 G CA -0.653 44.457 45.100 0.016 0.000 0.806 30 G HN 0.643 nan 8.290 nan 0.000 0.527 31 R N -0.808 119.702 120.500 0.017 0.000 2.193 31 R HA 0.163 4.502 4.340 -0.001 0.000 0.213 31 R C 0.991 177.301 176.300 0.018 0.000 1.055 31 R CA 1.119 57.229 56.100 0.018 0.000 0.995 31 R CB 0.144 30.453 30.300 0.014 0.000 0.893 31 R HN 0.355 nan 8.270 nan 0.000 0.459 32 S N 0.022 115.732 115.700 0.015 0.000 2.530 32 S HA 0.098 4.567 4.470 -0.001 0.000 0.322 32 S C 0.499 175.116 174.600 0.028 0.000 1.085 32 S CA -0.662 57.547 58.200 0.016 0.000 1.096 32 S CB 1.901 65.104 63.200 0.004 0.000 0.988 32 S HN 0.182 nan 8.310 nan 0.000 0.466 33 E N 3.637 123.867 120.200 0.051 0.000 2.051 33 E HA -0.127 4.223 4.350 -0.001 0.000 0.192 33 E C 1.984 178.624 176.600 0.067 0.000 0.991 33 E CA 1.952 58.415 56.400 0.105 0.000 0.799 33 E CB -0.263 29.499 29.700 0.103 0.000 0.748 33 E HN 0.727 nan 8.360 nan 0.000 0.449 34 S N 0.136 115.854 115.700 0.030 0.000 2.359 34 S HA -0.280 4.189 4.470 -0.001 0.000 0.223 34 S C 1.846 176.421 174.600 -0.041 0.000 1.039 34 S CA 1.858 60.058 58.200 0.000 0.000 1.042 34 S CB -0.304 62.896 63.200 0.001 0.000 0.915 34 S HN 0.272 nan 8.310 nan 0.000 0.439 35 K N 0.577 120.954 120.400 -0.039 0.000 2.097 35 K HA 0.069 4.389 4.320 -0.001 0.000 0.205 35 K C 2.229 178.762 176.600 -0.111 0.000 1.050 35 K CA 1.372 57.623 56.287 -0.060 0.000 0.938 35 K CB -0.426 32.051 32.500 -0.039 0.000 0.718 35 K HN 0.395 nan 8.250 nan 0.000 0.442 36 L N 0.575 121.721 121.223 -0.129 0.000 2.083 36 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 36 L C 2.616 179.178 176.870 -0.514 0.000 1.083 36 L CA 0.907 55.593 54.840 -0.257 0.000 0.752 36 L CB -0.380 41.584 42.059 -0.157 0.000 0.899 36 L HN 0.170 nan 8.230 nan 0.000 0.433 37 S N -0.953 114.484 115.700 -0.438 0.000 2.383 37 S HA -0.173 4.296 4.470 -0.001 0.000 0.227 37 S C 1.989 176.435 174.600 -0.256 0.000 1.026 37 S CA 1.794 59.737 58.200 -0.428 0.000 0.981 37 S CB -0.140 62.962 63.200 -0.163 0.000 0.818 37 S HN 0.434 nan 8.310 nan 0.000 0.472 38 T N 1.582 116.034 114.554 -0.170 0.000 2.665 38 T HA -0.099 4.250 4.350 -0.001 0.000 0.268 38 T C 1.802 176.425 174.700 -0.128 0.000 1.035 38 T CA 1.672 63.702 62.100 -0.116 0.000 1.151 38 T CB -0.468 68.350 68.868 -0.082 0.000 0.862 38 T HN 0.261 nan 8.240 nan 0.000 0.438 39 V N 1.332 121.151 119.914 -0.159 0.000 2.323 39 V HA -0.148 3.972 4.120 -0.001 0.000 0.244 39 V C 2.783 178.786 176.094 -0.151 0.000 1.041 39 V CA 1.908 64.125 62.300 -0.138 0.000 1.025 39 V CB -1.153 30.589 31.823 -0.135 0.000 0.656 39 V HN 0.498 nan 8.190 nan 0.000 0.451 40 T N 0.676 115.089 114.554 -0.236 0.000 2.849 40 T HA -0.162 4.187 4.350 -0.001 0.000 0.270 40 T C 1.711 176.340 174.700 -0.119 0.000 1.066 40 T CA 1.448 63.422 62.100 -0.210 0.000 1.130 40 T CB -0.406 68.239 68.868 -0.372 0.000 0.864 40 T HN 0.464 nan 8.240 nan 0.000 0.481 41 N N 0.849 119.483 118.700 -0.111 0.000 2.381 41 N HA -0.047 4.692 4.740 -0.001 0.000 0.182 41 N C 1.743 177.225 175.510 -0.048 0.000 1.025 41 N CA 0.651 53.662 53.050 -0.064 0.000 0.888 41 N CB -0.637 37.816 38.487 -0.057 0.000 0.965 41 N HN 0.474 nan 8.380 nan 0.000 0.438 42 C N 0.580 119.847 119.300 -0.054 0.000 2.468 42 C HA 0.178 4.637 4.460 -0.001 0.000 0.277 42 C C 1.328 176.298 174.990 -0.033 0.000 1.400 42 C CA -0.506 58.487 59.018 -0.041 0.000 1.770 42 C CB -1.011 26.702 27.740 -0.045 0.000 1.905 42 C HN 0.251 nan 8.230 nan 0.000 0.519 43 L N 1.381 122.583 121.223 -0.035 0.000 2.399 43 L HA 0.359 4.699 4.340 -0.001 0.000 0.265 43 L C 0.800 177.664 176.870 -0.009 0.000 1.089 43 L CA 0.308 55.136 54.840 -0.021 0.000 0.802 43 L CB 0.842 42.887 42.059 -0.023 0.000 1.180 43 L HN 0.175 nan 8.230 nan 0.000 0.454 44 S N -1.087 114.614 115.700 0.002 0.000 3.073 44 S HA 0.256 4.726 4.470 -0.001 0.000 0.252 44 S C 0.039 174.649 174.600 0.017 0.000 0.953 44 S CA -0.611 57.594 58.200 0.008 0.000 1.105 44 S CB -0.060 63.143 63.200 0.005 0.000 1.070 44 S HN 0.754 nan 8.310 nan 0.000 0.574 45 N N 1.750 120.463 118.700 0.022 0.000 2.110 45 N HA 0.099 4.838 4.740 -0.001 0.000 0.230 45 N C -0.851 174.682 175.510 0.038 0.000 1.353 45 N CA -0.225 52.843 53.050 0.030 0.000 0.807 45 N CB 0.394 38.901 38.487 0.034 0.000 1.244 45 N HN 0.560 nan 8.380 nan 0.000 0.504 46 N N 1.680 120.401 118.700 0.036 0.000 2.530 46 N HA 0.084 4.824 4.740 -0.001 0.000 0.273 46 N C 0.581 176.130 175.510 0.066 0.000 1.173 46 N CA 0.162 53.238 53.050 0.045 0.000 0.967 46 N CB 1.497 39.998 38.487 0.024 0.000 1.109 46 N HN -0.102 nan 8.380 nan 0.000 0.453 47 V N -0.014 119.956 119.914 0.094 0.000 2.915 47 V HA 0.629 4.749 4.120 -0.001 0.000 0.364 47 V C 0.493 176.702 176.094 0.192 0.000 1.354 47 V CA 0.105 62.480 62.300 0.125 0.000 1.213 47 V CB -0.431 31.466 31.823 0.123 0.000 1.268 47 V HN 0.896 nan 8.190 nan 0.000 0.557 48 G N 0.374 109.219 108.800 0.074 0.000 2.340 48 G HA2 0.388 4.347 3.960 -0.001 0.000 0.527 48 G HA3 0.388 4.347 3.960 -0.001 0.000 0.527 48 G C -1.334 173.250 174.900 -0.526 0.000 1.381 48 G CA -0.157 44.876 45.100 -0.113 0.000 1.001 48 G HN 1.752 nan 8.290 nan 0.000 0.626 49 Y N -2.174 117.709 120.300 -0.695 0.000 2.604 49 Y HA 0.893 5.443 4.550 -0.001 0.000 0.331 49 Y C -0.771 174.924 175.900 -0.342 0.000 1.158 49 Y CA -1.379 56.302 58.100 -0.699 0.000 1.056 49 Y CB 1.626 39.872 38.460 -0.357 0.000 1.330 49 Y HN 0.863 nan 8.280 nan 0.000 0.457 50 R N 2.282 122.709 120.500 -0.122 0.000 2.508 50 R HA 0.749 5.088 4.340 -0.001 0.000 0.283 50 R C -1.312 175.012 176.300 0.040 0.000 1.120 50 R CA -0.599 55.483 56.100 -0.029 0.000 0.958 50 R CB 1.757 32.094 30.300 0.062 0.000 1.215 50 R HN 1.252 nan 8.270 nan 0.000 0.427 51 A N 4.670 127.518 122.820 0.046 0.000 2.566 51 A HA 0.221 4.540 4.320 -0.001 0.000 0.245 51 A C -0.377 177.224 177.584 0.028 0.000 1.056 51 A CA 0.387 52.449 52.037 0.041 0.000 0.757 51 A CB 0.177 19.198 19.000 0.036 0.000 0.979 51 A HN 0.639 nan 8.150 nan 0.000 0.508 52 R N 1.994 122.511 120.500 0.029 0.000 2.626 52 R HA 0.279 4.619 4.340 -0.001 0.000 0.274 52 R C -1.837 174.482 176.300 0.032 0.000 1.031 52 R CA -0.791 55.325 56.100 0.027 0.000 0.898 52 R CB 1.876 32.194 30.300 0.029 0.000 1.222 52 R HN 0.796 nan 8.270 nan 0.000 0.455 53 D N 3.568 123.985 120.400 0.028 0.000 2.443 53 D HA 0.183 4.822 4.640 -0.001 0.000 0.221 53 D C 0.927 177.256 176.300 0.048 0.000 1.097 53 D CA -0.361 53.658 54.000 0.033 0.000 0.865 53 D CB 0.839 41.650 40.800 0.019 0.000 1.034 53 D HN 0.479 nan 8.370 nan 0.000 0.511 54 L N 2.658 123.925 121.223 0.073 0.000 2.551 54 L HA 0.021 4.361 4.340 -0.001 0.000 0.228 54 L C 2.165 179.094 176.870 0.098 0.000 1.153 54 L CA 0.456 55.360 54.840 0.106 0.000 0.851 54 L CB -0.245 41.910 42.059 0.160 0.000 0.959 54 L HN 0.384 nan 8.230 nan 0.000 0.451 55 A N -0.822 122.042 122.820 0.074 0.000 2.209 55 A HA -0.050 4.270 4.320 -0.001 0.000 0.212 55 A C 1.400 179.022 177.584 0.064 0.000 1.158 55 A CA 0.591 52.667 52.037 0.065 0.000 0.742 55 A CB -0.132 18.895 19.000 0.046 0.000 0.790 55 A HN 0.273 nan 8.150 nan 0.000 0.472 56 S N 0.069 115.798 115.700 0.048 0.000 2.448 56 S HA 0.301 4.770 4.470 -0.001 0.000 0.320 56 S C 1.163 175.768 174.600 0.009 0.000 1.071 56 S CA -0.345 57.858 58.200 0.005 0.000 1.113 56 S CB 0.096 63.278 63.200 -0.030 0.000 0.972 56 S HN 0.619 nan 8.310 nan 0.000 0.465 57 H N 3.983 123.072 119.070 0.032 0.000 2.521 57 H HA -0.039 4.517 4.556 -0.001 0.000 0.286 57 H C 0.864 176.216 175.328 0.040 0.000 1.034 57 H CA 1.039 57.109 56.048 0.037 0.000 1.278 57 H CB 0.130 29.905 29.762 0.023 0.000 1.386 57 H HN 0.579 nan 8.280 nan 0.000 0.567 58 Q N 1.335 120.902 119.800 -0.389 0.000 2.049 58 Q HA -0.045 4.294 4.340 -0.001 0.000 0.198 58 Q C 2.238 178.202 176.000 -0.059 0.000 0.971 58 Q CA 1.466 57.139 55.803 -0.217 0.000 0.833 58 Q CB 0.015 28.602 28.738 -0.251 0.000 0.896 58 Q HN 0.630 nan 8.270 nan 0.000 0.434 59 E N -0.052 120.120 120.200 -0.046 0.000 2.150 59 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 59 E C 1.904 178.527 176.600 0.038 0.000 0.985 59 E CA 1.066 57.464 56.400 -0.003 0.000 0.814 59 E CB 0.055 29.754 29.700 -0.002 0.000 0.752 59 E HN 0.127 nan 8.360 nan 0.000 0.466 60 V N 1.506 121.471 119.914 0.085 0.000 2.307 60 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 60 V C 2.424 178.672 176.094 0.257 0.000 1.045 60 V CA 1.984 64.390 62.300 0.176 0.000 1.024 60 V CB -0.466 31.488 31.823 0.219 0.000 0.651 60 V HN 0.304 nan 8.190 nan 0.000 0.449 61 E N 0.613 120.929 120.200 0.193 0.000 2.070 61 E HA -0.330 4.020 4.350 -0.001 0.000 0.197 61 E C 2.268 178.950 176.600 0.135 0.000 1.004 61 E CA 2.097 58.600 56.400 0.172 0.000 0.805 61 E CB -0.141 29.628 29.700 0.114 0.000 0.744 61 E HN 0.833 nan 8.360 nan 0.000 0.451 62 Q N 0.306 120.147 119.800 0.069 0.000 2.137 62 Q HA -0.137 4.202 4.340 -0.001 0.000 0.198 62 Q C 2.445 178.441 176.000 -0.008 0.000 0.960 62 Q CA 0.889 56.710 55.803 0.029 0.000 0.847 62 Q CB -0.591 28.151 28.738 0.006 0.000 0.915 62 Q HN 0.325 nan 8.270 nan 0.000 0.448 63 L N 0.670 121.866 121.223 -0.044 0.000 2.085 63 L HA -0.218 4.122 4.340 -0.001 0.000 0.218 63 L C 1.755 178.424 176.870 -0.334 0.000 1.080 63 L CA 1.937 56.657 54.840 -0.200 0.000 0.776 63 L CB -0.502 41.366 42.059 -0.318 0.000 0.891 63 L HN 0.162 nan 8.230 nan 0.000 0.437 64 F N -1.230 118.726 119.950 0.009 0.000 2.437 64 F HA 0.070 4.597 4.527 -0.001 0.000 0.288 64 F C 2.410 178.207 175.800 -0.004 0.000 1.085 64 F CA 0.864 58.878 58.000 0.023 0.000 1.430 64 F CB -0.536 38.502 39.000 0.063 0.000 1.120 64 F HN 0.084 nan 8.300 nan 0.000 0.556 65 E N 0.986 121.268 120.200 0.136 0.000 2.070 65 E HA -0.232 4.118 4.350 -0.001 0.000 0.197 65 E C 1.311 177.922 176.600 0.019 0.000 1.004 65 E CA 1.646 58.082 56.400 0.060 0.000 0.805 65 E CB -0.328 29.391 29.700 0.033 0.000 0.744 65 E HN 0.424 nan 8.360 nan 0.000 0.451 66 Q N -0.215 119.571 119.800 -0.023 0.000 2.239 66 Q HA 0.198 4.538 4.340 -0.001 0.000 0.219 66 Q C -0.476 175.451 176.000 -0.121 0.000 0.901 66 Q CA -0.237 55.532 55.803 -0.057 0.000 0.949 66 Q CB 0.157 28.862 28.738 -0.055 0.000 1.038 66 Q HN 0.246 nan 8.270 nan 0.000 0.458 67 L N 0.207 121.358 121.223 -0.120 0.000 2.307 67 L HA 0.150 4.489 4.340 -0.001 0.000 0.282 67 L C 0.830 177.647 176.870 -0.088 0.000 1.051 67 L CA -0.464 54.259 54.840 -0.195 0.000 0.804 67 L CB 1.163 43.106 42.059 -0.194 0.000 1.197 67 L HN 0.005 nan 8.230 nan 0.000 0.431 68 D N 0.350 120.694 120.400 -0.094 0.000 2.239 68 D HA -0.141 4.498 4.640 -0.001 0.000 0.202 68 D C 0.515 176.805 176.300 -0.016 0.000 0.993 68 D CA 1.520 55.497 54.000 -0.039 0.000 0.874 68 D CB 0.271 41.056 40.800 -0.025 0.000 0.922 68 D HN 0.621 nan 8.370 nan 0.000 0.464 69 S N -2.203 113.488 115.700 -0.015 0.000 2.655 69 S HA 0.366 4.835 4.470 -0.001 0.000 0.266 69 S C -0.870 173.740 174.600 0.016 0.000 1.149 69 S CA -1.088 57.114 58.200 0.004 0.000 0.818 69 S CB 0.525 63.718 63.200 -0.012 0.000 1.130 69 S HN -0.028 nan 8.310 nan 0.000 0.476 70 I N 2.512 123.086 120.570 0.007 0.000 2.416 70 I HA 0.350 4.519 4.170 -0.001 0.000 0.288 70 I C -2.174 173.822 176.117 -0.203 0.000 1.051 70 I CA -1.861 59.395 61.300 -0.072 0.000 1.375 70 I CB 0.806 38.802 38.000 -0.006 0.000 1.407 70 I HN 0.487 nan 8.210 nan 0.000 0.516 71 P HA 0.113 nan 4.420 nan 0.000 0.278 71 P C 0.296 177.452 177.300 -0.239 0.000 1.238 71 P CA -0.442 62.502 63.100 -0.260 0.000 0.794 71 P CB 1.056 32.611 31.700 -0.242 0.000 0.955 72 S N 0.155 115.761 115.700 -0.157 0.000 2.458 72 S HA 0.094 4.564 4.470 -0.001 0.000 0.223 72 S C 0.457 174.981 174.600 -0.127 0.000 1.019 72 S CA 0.545 58.666 58.200 -0.131 0.000 0.937 72 S CB -0.402 62.737 63.200 -0.101 0.000 0.788 72 S HN 0.483 nan 8.310 nan 0.000 0.511 73 T N 1.404 115.876 114.554 -0.137 0.000 2.993 73 T HA 0.596 4.945 4.350 -0.001 0.000 0.312 73 T C -1.475 173.182 174.700 -0.071 0.000 1.115 73 T CA -0.587 61.447 62.100 -0.109 0.000 1.027 73 T CB 2.083 70.860 68.868 -0.151 0.000 1.116 73 T HN 0.028 nan 8.240 nan 0.000 0.464 74 V N 3.103 123.012 119.914 -0.009 0.000 2.407 74 V HA 0.481 4.601 4.120 -0.001 0.000 0.291 74 V C -0.339 175.818 176.094 0.105 0.000 1.018 74 V CA -0.777 61.565 62.300 0.071 0.000 0.842 74 V CB 1.754 33.648 31.823 0.119 0.000 0.996 74 V HN 0.759 nan 8.190 nan 0.000 0.426 75 V N 4.299 124.290 119.914 0.129 0.000 2.333 75 V HA 0.304 4.423 4.120 -0.001 0.000 0.274 75 V C -0.225 175.975 176.094 0.177 0.000 1.028 75 V CA -0.614 61.775 62.300 0.148 0.000 0.851 75 V CB 0.976 32.894 31.823 0.159 0.000 1.000 75 V HN 0.924 nan 8.190 nan 0.000 0.456 76 H N 3.836 122.956 119.070 0.083 0.000 2.741 76 H HA 0.377 4.932 4.556 -0.001 0.000 0.282 76 H C 0.906 176.271 175.328 0.062 0.000 1.122 76 H CA 0.273 56.369 56.048 0.081 0.000 1.293 76 H CB 1.129 30.938 29.762 0.078 0.000 1.415 76 H HN 0.668 nan 8.280 nan 0.000 0.472 77 S N 3.205 118.754 115.700 -0.253 0.000 2.730 77 S HA 0.399 4.869 4.470 -0.001 0.000 0.244 77 S C 0.583 175.036 174.600 -0.245 0.000 1.022 77 S CA -0.166 57.924 58.200 -0.182 0.000 1.014 77 S CB 0.046 63.218 63.200 -0.047 0.000 0.963 77 S HN 0.660 nan 8.310 nan 0.000 0.540 78 A N 0.700 123.226 122.820 -0.490 0.000 2.440 78 A HA 0.744 5.063 4.320 -0.001 0.000 0.251 78 A C 0.817 178.308 177.584 -0.155 0.000 1.089 78 A CA 0.320 52.190 52.037 -0.278 0.000 0.779 78 A CB -0.217 18.654 19.000 -0.215 0.000 1.022 78 A HN 1.325 nan 8.150 nan 0.000 0.492 79 G N -0.105 108.677 108.800 -0.029 0.000 2.320 79 G HA2 0.660 4.620 3.960 -0.001 0.000 0.296 79 G HA3 0.660 4.620 3.960 -0.001 0.000 0.296 79 G C -0.748 174.193 174.900 0.068 0.000 1.306 79 G CA 0.250 45.376 45.100 0.044 0.000 0.836 79 G HN 2.130 nan 8.290 nan 0.000 0.517 80 S N -1.817 113.953 115.700 0.117 0.000 2.587 80 S HA 0.860 5.329 4.470 -0.001 0.000 0.269 80 S C -0.230 174.444 174.600 0.124 0.000 1.154 80 S CA 0.049 58.304 58.200 0.093 0.000 0.824 80 S CB 1.436 64.660 63.200 0.040 0.000 1.118 80 S HN 2.200 nan 8.310 nan 0.000 0.462 81 G N -0.166 108.616 108.800 -0.030 0.000 2.432 81 G HA2 0.692 4.651 3.960 -0.001 0.000 0.331 81 G HA3 0.692 4.651 3.960 -0.001 0.000 0.331 81 G C -1.960 172.652 174.900 -0.480 0.000 1.170 81 G CA -0.799 44.053 45.100 -0.413 0.000 0.943 81 G HN 1.065 nan 8.290 nan 0.000 0.483 82 Y N 0.753 120.313 120.300 -1.233 0.000 2.480 82 Y HA 0.655 5.204 4.550 -0.001 0.000 0.329 82 Y C -1.926 173.239 175.900 -1.225 0.000 1.127 82 Y CA -1.661 55.897 58.100 -0.903 0.000 1.037 82 Y CB 1.388 39.603 38.460 -0.408 0.000 1.320 82 Y HN 0.512 nan 8.280 nan 0.000 0.446 83 F N 2.681 121.984 119.950 -1.079 0.000 2.664 83 F HA 0.938 5.465 4.527 -0.001 0.000 0.317 83 F C 0.497 175.464 175.800 -1.389 0.000 1.108 83 F CA -0.664 56.560 58.000 -1.292 0.000 0.957 83 F CB 2.222 40.155 39.000 -1.779 0.000 1.365 83 F HN 0.756 nan 8.300 nan 0.000 0.475 84 G N 0.215 108.457 108.800 -0.929 0.000 2.362 84 G HA2 0.165 4.124 3.960 -0.001 0.000 0.656 84 G HA3 0.165 4.124 3.960 -0.001 0.000 0.656 84 G C -1.761 172.988 174.900 -0.253 0.000 1.376 84 G CA -1.392 43.419 45.100 -0.482 0.000 0.971 84 G HN 0.709 nan 8.290 nan 0.000 0.636 85 L N 0.861 122.025 121.223 -0.099 0.000 2.483 85 L HA 0.168 4.508 4.340 -0.001 0.000 0.276 85 L C 2.144 178.979 176.870 -0.059 0.000 1.213 85 L CA -0.598 54.213 54.840 -0.048 0.000 0.843 85 L CB 0.484 42.543 42.059 -0.000 0.000 1.107 85 L HN 0.671 nan 8.230 nan 0.000 0.487 86 L N 2.935 124.133 121.223 -0.042 0.000 2.046 86 L HA -0.241 4.098 4.340 -0.001 0.000 0.208 86 L C 2.471 179.333 176.870 -0.014 0.000 1.077 86 L CA 1.809 56.629 54.840 -0.033 0.000 0.747 86 L CB -0.579 41.465 42.059 -0.026 0.000 0.896 86 L HN 0.786 nan 8.230 nan 0.000 0.432 87 Q N -0.933 118.862 119.800 -0.008 0.000 2.234 87 Q HA -0.184 4.155 4.340 -0.001 0.000 0.206 87 Q C 1.549 177.554 176.000 0.008 0.000 0.980 87 Q CA 1.773 57.577 55.803 0.002 0.000 0.869 87 Q CB -0.503 28.237 28.738 0.004 0.000 0.912 87 Q HN 0.540 nan 8.270 nan 0.000 0.436 88 E N 0.685 120.886 120.200 0.002 0.000 2.474 88 E HA 0.060 4.409 4.350 -0.001 0.000 0.194 88 E C -0.001 176.612 176.600 0.022 0.000 1.041 88 E CA 0.097 56.503 56.400 0.011 0.000 0.874 88 E CB 0.306 30.009 29.700 0.005 0.000 0.914 88 E HN 0.533 nan 8.360 nan 0.000 0.498 89 Q N 1.216 121.030 119.800 0.022 0.000 2.299 89 Q HA 0.091 4.430 4.340 -0.001 0.000 0.246 89 Q C -0.316 175.770 176.000 0.143 0.000 0.935 89 Q CA -0.188 55.680 55.803 0.109 0.000 0.887 89 Q CB 0.867 29.670 28.738 0.108 0.000 1.223 89 Q HN -0.090 nan 8.270 nan 0.000 0.439 90 D N 2.497 123.024 120.400 0.212 0.000 2.295 90 D HA 0.134 4.773 4.640 -0.001 0.000 0.248 90 D C -1.908 174.396 176.300 0.006 0.000 1.154 90 D CA -2.270 51.775 54.000 0.075 0.000 0.857 90 D CB 1.374 42.201 40.800 0.045 0.000 1.117 90 D HN 0.138 nan 8.370 nan 0.000 0.468 91 P HA -0.175 nan 4.420 nan 0.000 0.216 91 P C 1.056 178.321 177.300 -0.058 0.000 1.150 91 P CA 1.045 64.132 63.100 -0.020 0.000 0.843 91 P CB 0.279 31.972 31.700 -0.011 0.000 0.787 92 E N -0.251 119.906 120.200 -0.071 0.000 2.072 92 E HA -0.216 4.134 4.350 -0.001 0.000 0.191 92 E C 2.011 178.514 176.600 -0.161 0.000 0.985 92 E CA 0.982 57.327 56.400 -0.091 0.000 0.801 92 E CB -0.191 29.465 29.700 -0.074 0.000 0.750 92 E HN 0.315 nan 8.360 nan 0.000 0.452 93 Q N -0.036 119.603 119.800 -0.269 0.000 2.172 93 Q HA -0.103 4.237 4.340 -0.001 0.000 0.200 93 Q C 2.326 178.036 176.000 -0.484 0.000 0.964 93 Q CA 0.910 56.398 55.803 -0.525 0.000 0.855 93 Q CB 0.023 28.133 28.738 -1.047 0.000 0.918 93 Q HN 0.423 nan 8.270 nan 0.000 0.444 94 I N 0.814 121.226 120.570 -0.262 0.000 2.226 94 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 94 I C 2.591 178.659 176.117 -0.082 0.000 1.100 94 I CA 1.149 62.394 61.300 -0.092 0.000 1.374 94 I CB -0.227 37.769 38.000 -0.006 0.000 1.057 94 I HN 0.191 nan 8.210 nan 0.000 0.413 95 Q N 1.074 120.822 119.800 -0.085 0.000 2.061 95 Q HA -0.188 4.151 4.340 -0.001 0.000 0.204 95 Q C 2.115 178.079 176.000 -0.062 0.000 0.984 95 Q CA 2.630 58.398 55.803 -0.058 0.000 0.846 95 Q CB -0.634 28.074 28.738 -0.051 0.000 0.902 95 Q HN 0.403 nan 8.270 nan 0.000 0.421 96 T N 1.037 115.531 114.554 -0.100 0.000 2.720 96 T HA -0.170 4.179 4.350 -0.001 0.000 0.268 96 T C 1.618 176.279 174.700 -0.065 0.000 1.037 96 T CA 1.304 63.350 62.100 -0.090 0.000 1.144 96 T CB -0.428 68.361 68.868 -0.132 0.000 0.864 96 T HN 0.236 nan 8.240 nan 0.000 0.444 97 L N 0.745 121.919 121.223 -0.082 0.000 2.017 97 L HA 0.011 4.350 4.340 -0.001 0.000 0.208 97 L C 2.188 179.063 176.870 0.008 0.000 1.073 97 L CA 1.479 56.306 54.840 -0.022 0.000 0.745 97 L CB -0.556 41.503 42.059 0.000 0.000 0.894 97 L HN 0.286 nan 8.230 nan 0.000 0.432 98 I N -0.720 119.849 120.570 -0.002 0.000 2.127 98 I HA -0.330 3.840 4.170 -0.001 0.000 0.241 98 I C 2.389 178.518 176.117 0.021 0.000 1.075 98 I CA 1.592 62.898 61.300 0.010 0.000 1.334 98 I CB -0.370 37.631 38.000 0.003 0.000 1.040 98 I HN 0.340 nan 8.210 nan 0.000 0.405 99 E N 0.774 120.982 120.200 0.012 0.000 2.058 99 E HA -0.232 4.118 4.350 -0.001 0.000 0.194 99 E C 1.859 178.484 176.600 0.042 0.000 0.997 99 E CA 1.518 57.933 56.400 0.024 0.000 0.801 99 E CB -0.165 29.541 29.700 0.010 0.000 0.746 99 E HN 0.457 nan 8.360 nan 0.000 0.450 100 N N 0.311 119.032 118.700 0.036 0.000 2.331 100 N HA -0.055 4.684 4.740 -0.001 0.000 0.180 100 N C 1.165 176.725 175.510 0.082 0.000 1.019 100 N CA 0.776 53.858 53.050 0.053 0.000 0.881 100 N CB -0.033 38.475 38.487 0.036 0.000 0.972 100 N HN 0.212 nan 8.380 nan 0.000 0.435 101 N N -0.301 118.446 118.700 0.078 0.000 2.591 101 N HA 0.029 4.768 4.740 -0.001 0.000 0.200 101 N C 1.523 177.094 175.510 0.101 0.000 1.040 101 N CA 0.179 53.286 53.050 0.095 0.000 0.911 101 N CB -0.016 38.507 38.487 0.061 0.000 1.259 101 N HN 0.086 nan 8.380 nan 0.000 0.438 102 L N 1.271 122.533 121.223 0.065 0.000 2.168 102 L HA 0.243 4.582 4.340 -0.001 0.000 0.203 102 L C 2.080 178.978 176.870 0.047 0.000 1.078 102 L CA 1.524 56.395 54.840 0.052 0.000 0.780 102 L CB -0.729 41.352 42.059 0.037 0.000 0.939 102 L HN -0.091 nan 8.230 nan 0.000 0.451 103 S N -0.090 115.639 115.700 0.050 0.000 2.368 103 S HA -0.177 4.292 4.470 -0.001 0.000 0.225 103 S C 2.078 176.715 174.600 0.062 0.000 1.030 103 S CA 1.461 59.691 58.200 0.049 0.000 0.999 103 S CB -0.524 62.706 63.200 0.050 0.000 0.844 103 S HN 0.782 nan 8.310 nan 0.000 0.459 104 S N 2.530 118.285 115.700 0.093 0.000 2.370 104 S HA -0.084 4.386 4.470 -0.001 0.000 0.226 104 S C 2.052 176.680 174.600 0.048 0.000 1.033 104 S CA 1.087 59.370 58.200 0.138 0.000 1.011 104 S CB -0.711 62.630 63.200 0.235 0.000 0.852 104 S HN 0.512 nan 8.310 nan 0.000 0.457 105 A N 1.624 124.452 122.820 0.013 0.000 1.930 105 A HA 0.178 4.498 4.320 -0.001 0.000 0.217 105 A C 2.259 179.753 177.584 -0.150 0.000 1.175 105 A CA 1.240 53.154 52.037 -0.204 0.000 0.627 105 A CB -0.723 18.261 19.000 -0.027 0.000 0.815 105 A HN 0.584 nan 8.150 nan 0.000 0.443 106 I N -0.125 120.415 120.570 -0.051 0.000 2.202 106 I HA -0.230 3.940 4.170 -0.001 0.000 0.242 106 I C 2.172 178.269 176.117 -0.033 0.000 1.091 106 I CA 1.096 62.374 61.300 -0.036 0.000 1.368 106 I CB -0.438 37.556 38.000 -0.010 0.000 1.058 106 I HN 0.298 nan 8.210 nan 0.000 0.410 107 N N 0.687 119.388 118.700 0.001 0.000 2.084 107 N HA -0.142 4.597 4.740 -0.001 0.000 0.190 107 N C 1.917 177.450 175.510 0.039 0.000 1.030 107 N CA 1.228 54.304 53.050 0.043 0.000 0.849 107 N CB -0.614 37.932 38.487 0.098 0.000 1.012 107 N HN 0.135 nan 8.380 nan 0.000 0.423 108 V N 1.234 121.157 119.914 0.016 0.000 2.343 108 V HA -0.171 3.949 4.120 -0.001 0.000 0.247 108 V C 2.317 178.372 176.094 -0.065 0.000 1.051 108 V CA 1.142 63.466 62.300 0.040 0.000 1.036 108 V CB -0.455 31.355 31.823 -0.020 0.000 0.654 108 V HN 0.190 nan 8.190 nan 0.000 0.451 109 L N -0.053 121.101 121.223 -0.115 0.000 2.179 109 L HA -0.026 4.313 4.340 -0.001 0.000 0.208 109 L C 2.524 179.338 176.870 -0.094 0.000 1.096 109 L CA 1.776 56.555 54.840 -0.103 0.000 0.779 109 L CB -0.690 41.313 42.059 -0.093 0.000 0.922 109 L HN 0.194 nan 8.230 nan 0.000 0.443 110 R N -0.608 119.844 120.500 -0.080 0.000 2.073 110 R HA -0.228 4.111 4.340 -0.001 0.000 0.234 110 R C 2.221 178.452 176.300 -0.114 0.000 1.134 110 R CA 1.710 57.762 56.100 -0.080 0.000 0.952 110 R CB -0.175 30.090 30.300 -0.060 0.000 0.850 110 R HN 0.351 nan 8.270 nan 0.000 0.433 111 E N 0.715 120.839 120.200 -0.126 0.000 2.051 111 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 111 E C 2.013 178.392 176.600 -0.369 0.000 0.991 111 E CA 1.478 57.752 56.400 -0.208 0.000 0.799 111 E CB -0.314 29.294 29.700 -0.154 0.000 0.748 111 E HN 0.390 nan 8.360 nan 0.000 0.449 112 L N -0.559 120.439 121.223 -0.376 0.000 2.042 112 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 112 L C 2.450 179.237 176.870 -0.138 0.000 1.076 112 L CA 1.122 55.814 54.840 -0.248 0.000 0.749 112 L CB -0.524 41.451 42.059 -0.139 0.000 0.893 112 L HN 0.114 nan 8.230 nan 0.000 0.432 113 V N -0.214 119.623 119.914 -0.128 0.000 2.307 113 V HA -0.296 3.823 4.120 -0.001 0.000 0.245 113 V C 2.550 178.567 176.094 -0.129 0.000 1.045 113 V CA 1.846 64.090 62.300 -0.094 0.000 1.024 113 V CB -0.401 31.378 31.823 -0.074 0.000 0.651 113 V HN 0.393 nan 8.190 nan 0.000 0.449 114 K N -0.244 120.060 120.400 -0.159 0.000 2.020 114 K HA -0.231 4.088 4.320 -0.001 0.000 0.212 114 K C 2.372 178.829 176.600 -0.239 0.000 1.050 114 K CA 1.888 58.075 56.287 -0.168 0.000 0.929 114 K CB -0.125 32.283 32.500 -0.154 0.000 0.714 114 K HN 0.336 nan 8.250 nan 0.000 0.443 115 R N -1.258 119.000 120.500 -0.404 0.000 2.055 115 R HA -0.071 4.269 4.340 -0.001 0.000 0.228 115 R C 1.246 177.205 176.300 -0.568 0.000 1.143 115 R CA 1.587 57.285 56.100 -0.671 0.000 0.945 115 R CB -0.073 29.429 30.300 -1.330 0.000 0.841 115 R HN 0.249 nan 8.270 nan 0.000 0.429 116 Y N 1.212 121.441 120.300 -0.119 0.000 2.681 116 Y HA 0.189 4.738 4.550 -0.001 0.000 0.267 116 Y C 1.198 177.050 175.900 -0.080 0.000 1.166 116 Y CA -0.529 57.516 58.100 -0.093 0.000 1.209 116 Y CB -0.051 38.349 38.460 -0.101 0.000 1.161 116 Y HN 0.054 nan 8.280 nan 0.000 0.534 117 K N -0.480 119.925 120.400 0.010 0.000 2.281 117 K HA -0.137 4.183 4.320 -0.001 0.000 0.203 117 K C -0.046 176.556 176.600 0.002 0.000 1.046 117 K CA 1.915 58.200 56.287 -0.003 0.000 0.938 117 K CB 0.002 32.483 32.500 -0.031 0.000 0.737 117 K HN 0.221 nan 8.250 nan 0.000 0.458 118 D N 0.719 121.124 120.400 0.009 0.000 2.402 118 D HA 0.065 4.704 4.640 -0.001 0.000 0.216 118 D C -0.110 176.198 176.300 0.014 0.000 1.128 118 D CA 0.133 54.135 54.000 0.004 0.000 0.833 118 D CB 0.502 41.300 40.800 -0.004 0.000 0.971 118 D HN 0.224 nan 8.370 nan 0.000 0.503 119 Q N 1.064 120.884 119.800 0.034 0.000 2.257 119 Q HA 0.300 4.640 4.340 -0.001 0.000 0.262 119 Q C -2.393 173.601 176.000 -0.011 0.000 0.997 119 Q CA -2.019 53.798 55.803 0.024 0.000 0.873 119 Q CB 1.830 30.607 28.738 0.065 0.000 1.312 119 Q HN -0.043 nan 8.270 nan 0.000 0.450 120 P HA 0.087 nan 4.420 nan 0.000 0.237 120 P C -0.525 176.731 177.300 -0.074 0.000 1.788 120 P CA 0.089 63.155 63.100 -0.056 0.000 1.061 120 P CB -0.142 31.526 31.700 -0.053 0.000 1.967 121 V N 3.164 123.033 119.914 -0.075 0.000 2.472 121 V HA 0.274 4.393 4.120 -0.001 0.000 0.290 121 V C 0.524 176.568 176.094 -0.083 0.000 1.037 121 V CA -0.628 61.613 62.300 -0.099 0.000 0.908 121 V CB 1.490 33.240 31.823 -0.122 0.000 0.985 121 V HN 0.292 nan 8.190 nan 0.000 0.454 122 N N 3.073 121.727 118.700 -0.078 0.000 2.422 122 N HA 0.397 5.136 4.740 -0.001 0.000 0.266 122 N C -0.788 174.710 175.510 -0.021 0.000 1.007 122 N CA -0.252 52.766 53.050 -0.053 0.000 0.941 122 N CB 2.036 40.501 38.487 -0.037 0.000 1.115 122 N HN 0.404 nan 8.380 nan 0.000 0.492 123 V N 2.734 122.646 119.914 -0.003 0.000 2.311 123 V HA 0.216 4.335 4.120 -0.001 0.000 0.275 123 V C 0.295 176.417 176.094 0.046 0.000 1.022 123 V CA -0.827 61.488 62.300 0.024 0.000 0.830 123 V CB 1.352 33.183 31.823 0.014 0.000 1.012 123 V HN 0.289 nan 8.190 nan 0.000 0.452 124 V N 6.553 126.509 119.914 0.069 0.000 2.372 124 V HA 0.327 4.446 4.120 -0.001 0.000 0.261 124 V C 0.297 176.441 176.094 0.085 0.000 1.055 124 V CA -0.188 62.157 62.300 0.075 0.000 0.930 124 V CB 0.948 32.830 31.823 0.098 0.000 1.031 124 V HN 0.707 nan 8.190 nan 0.000 0.479 125 M N 6.385 126.012 119.600 0.046 0.000 2.061 125 M HA 0.488 4.967 4.480 -0.001 0.000 0.346 125 M C -0.444 175.850 176.300 -0.009 0.000 1.112 125 M CA -0.187 55.150 55.300 0.062 0.000 1.021 125 M CB 1.097 33.711 32.600 0.023 0.000 1.530 125 M HN 0.392 nan 8.290 nan 0.000 0.437 126 I N 4.468 125.057 120.570 0.033 0.000 2.312 126 I HA 0.248 4.417 4.170 -0.001 0.000 0.291 126 I C 0.520 176.628 176.117 -0.016 0.000 1.031 126 I CA -0.012 61.273 61.300 -0.025 0.000 1.293 126 I CB 0.921 38.921 38.000 0.000 0.000 1.403 126 I HN 0.739 nan 8.210 nan 0.000 0.484 127 M N 3.403 122.955 119.600 -0.080 0.000 2.315 127 M HA 0.393 4.872 4.480 -0.001 0.000 0.212 127 M C 0.230 176.583 176.300 0.088 0.000 1.408 127 M CA -0.155 55.144 55.300 -0.002 0.000 1.875 127 M CB 0.796 33.381 32.600 -0.025 0.000 1.110 127 M HN 0.570 nan 8.290 nan 0.000 0.905 128 S N -1.118 114.699 115.700 0.196 0.000 2.597 128 S HA 0.163 4.633 4.470 -0.001 0.000 0.274 128 S C 0.245 175.037 174.600 0.320 0.000 1.132 128 S CA -0.100 58.251 58.200 0.253 0.000 0.835 128 S CB 0.792 64.150 63.200 0.264 0.000 1.092 128 S HN 0.684 nan 8.310 nan 0.000 0.457 129 T N 0.894 115.605 114.554 0.261 0.000 2.977 129 T HA 0.039 4.388 4.350 -0.001 0.000 0.271 129 T C 1.842 176.644 174.700 0.170 0.000 1.105 129 T CA 1.334 63.537 62.100 0.172 0.000 1.116 129 T CB -0.614 68.336 68.868 0.136 0.000 0.878 129 T HN 1.083 nan 8.240 nan 0.000 0.509 130 A N 1.147 124.121 122.820 0.255 0.000 2.172 130 A HA 0.476 4.796 4.320 -0.001 0.000 0.216 130 A C 2.583 180.351 177.584 0.306 0.000 1.154 130 A CA 1.124 53.344 52.037 0.305 0.000 0.701 130 A CB -0.965 18.281 19.000 0.410 0.000 0.789 130 A HN 0.730 nan 8.150 nan 0.000 0.465 131 A N -1.457 121.458 122.820 0.159 0.000 2.167 131 A HA 0.011 4.330 4.320 -0.001 0.000 0.214 131 A C 1.899 179.183 177.584 -0.500 0.000 1.151 131 A CA 1.018 53.048 52.037 -0.012 0.000 0.735 131 A CB -0.083 19.002 19.000 0.141 0.000 0.802 131 A HN 0.457 nan 8.150 nan 0.000 0.467 132 Q N -0.743 118.861 119.800 -0.326 0.000 2.317 132 Q HA 0.106 4.445 4.340 -0.001 0.000 0.220 132 Q C 0.203 176.063 176.000 -0.234 0.000 0.873 132 Q CA 0.437 55.977 55.803 -0.438 0.000 0.936 132 Q CB 0.535 29.052 28.738 -0.368 0.000 1.105 132 Q HN 0.971 nan 8.270 nan 0.000 0.520 133 Q N -0.047 119.819 119.800 0.110 0.000 2.522 133 Q HA 0.533 4.872 4.340 -0.001 0.000 0.285 133 Q C -3.033 173.290 176.000 0.538 0.000 0.982 133 Q CA -1.947 54.050 55.803 0.323 0.000 0.805 133 Q CB 2.495 31.329 28.738 0.160 0.000 1.457 133 Q HN -0.227 nan 8.270 nan 0.000 0.394 134 P HA 0.377 nan 4.420 nan 0.000 0.281 134 P C -1.185 176.210 177.300 0.159 0.000 1.249 134 P CA -0.432 62.787 63.100 0.198 0.000 0.810 134 P CB 1.010 32.752 31.700 0.069 0.000 1.008 135 K N 0.610 121.083 120.400 0.122 0.000 2.535 135 K HA 0.548 4.868 4.320 -0.001 0.000 0.250 135 K C -0.547 176.107 176.600 0.090 0.000 0.948 135 K CA -0.741 55.621 56.287 0.125 0.000 0.796 135 K CB 2.714 35.319 32.500 0.175 0.000 1.216 135 K HN 0.577 nan 8.250 nan 0.000 0.432 136 A N 2.293 125.161 122.820 0.080 0.000 2.498 136 A HA 0.096 4.415 4.320 -0.001 0.000 0.239 136 A C 0.519 178.150 177.584 0.079 0.000 1.068 136 A CA 0.697 52.773 52.037 0.066 0.000 0.766 136 A CB -0.060 18.981 19.000 0.068 0.000 1.003 136 A HN 0.852 nan 8.150 nan 0.000 0.497 137 Q N -0.446 119.370 119.800 0.027 0.000 2.374 137 Q HA -0.204 4.135 4.340 -0.001 0.000 0.218 137 Q C -0.179 175.728 176.000 -0.156 0.000 0.691 137 Q CA 1.889 57.649 55.803 -0.071 0.000 1.340 137 Q CB -1.394 27.363 28.738 0.032 0.000 1.498 137 Q HN 0.985 nan 8.270 nan 0.000 0.739 138 E N -0.424 119.785 120.200 0.015 0.000 3.105 138 E HA 0.102 4.452 4.350 -0.001 0.000 0.198 138 E C 1.041 177.712 176.600 0.118 0.000 0.976 138 E CA 0.632 57.132 56.400 0.167 0.000 1.219 138 E CB 0.617 30.516 29.700 0.331 0.000 1.081 138 E HN 0.372 nan 8.360 nan 0.000 0.464 139 S N 0.388 116.095 115.700 0.013 0.000 2.370 139 S HA -0.229 4.240 4.470 -0.001 0.000 0.226 139 S C 2.210 176.791 174.600 -0.031 0.000 1.033 139 S CA 1.933 60.114 58.200 -0.032 0.000 1.011 139 S CB -0.758 62.410 63.200 -0.054 0.000 0.852 139 S HN 0.354 nan 8.310 nan 0.000 0.457 140 T N -2.258 112.297 114.554 0.001 0.000 2.985 140 T HA 0.016 4.365 4.350 -0.001 0.000 0.266 140 T C 1.655 176.393 174.700 0.064 0.000 1.076 140 T CA 0.832 62.943 62.100 0.018 0.000 1.135 140 T CB -0.725 68.166 68.868 0.039 0.000 0.890 140 T HN 0.451 nan 8.240 nan 0.000 0.480 141 Y N 1.269 121.546 120.300 -0.038 0.000 2.184 141 Y HA 0.020 4.570 4.550 -0.001 0.000 0.290 141 Y C 2.668 178.626 175.900 0.096 0.000 1.129 141 Y CA 0.243 58.346 58.100 0.004 0.000 1.144 141 Y CB -0.855 37.606 38.460 0.002 0.000 0.995 141 Y HN 0.287 nan 8.280 nan 0.000 0.513 142 C N 0.465 119.838 119.300 0.121 0.000 2.401 142 C HA -0.231 4.228 4.460 -0.001 0.000 0.276 142 C C 3.045 178.006 174.990 -0.049 0.000 1.233 142 C CA 1.303 60.358 59.018 0.062 0.000 1.753 142 C CB -1.799 25.910 27.740 -0.052 0.000 2.029 142 C HN 0.731 nan 8.230 nan 0.000 0.478 143 A N 0.907 123.661 122.820 -0.109 0.000 1.865 143 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 143 A C 2.346 179.938 177.584 0.013 0.000 1.191 143 A CA 2.735 54.716 52.037 -0.093 0.000 0.623 143 A CB -0.988 17.966 19.000 -0.076 0.000 0.826 143 A HN 0.708 nan 8.150 nan 0.000 0.444 144 V N -2.691 117.221 119.914 -0.004 0.000 2.427 144 V HA -0.148 3.971 4.120 -0.001 0.000 0.248 144 V C 2.002 178.103 176.094 0.012 0.000 1.051 144 V CA 2.111 64.412 62.300 0.003 0.000 1.048 144 V CB -0.756 31.061 31.823 -0.009 0.000 0.666 144 V HN 0.330 nan 8.190 nan 0.000 0.456 145 K N -0.493 119.884 120.400 -0.038 0.000 2.097 145 K HA -0.108 4.212 4.320 -0.001 0.000 0.205 145 K C 1.790 178.505 176.600 0.192 0.000 1.050 145 K CA 1.697 57.996 56.287 0.020 0.000 0.938 145 K CB -0.655 31.784 32.500 -0.102 0.000 0.718 145 K HN 0.696 nan 8.250 nan 0.000 0.442 146 W N 1.409 122.694 121.300 -0.024 0.000 2.358 146 W HA -0.062 4.597 4.660 -0.001 0.000 0.303 146 W C 2.472 178.998 176.519 0.013 0.000 1.208 146 W CA 1.294 58.643 57.345 0.008 0.000 1.274 146 W CB -0.934 28.528 29.460 0.003 0.000 1.138 146 W HN 0.120 nan 8.180 nan 0.000 0.515 147 A N -0.036 122.926 122.820 0.238 0.000 1.883 147 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 147 A C 2.085 179.727 177.584 0.096 0.000 1.186 147 A CA 2.591 54.709 52.037 0.135 0.000 0.624 147 A CB -1.180 17.872 19.000 0.087 0.000 0.822 147 A HN 0.079 nan 8.150 nan 0.000 0.444 148 V N 0.172 120.137 119.914 0.086 0.000 2.407 148 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 148 V C 2.503 178.635 176.094 0.063 0.000 1.055 148 V CA 2.322 64.660 62.300 0.063 0.000 1.049 148 V CB -0.678 31.182 31.823 0.062 0.000 0.662 148 V HN 0.675 nan 8.190 nan 0.000 0.455 149 K N 0.346 120.795 120.400 0.081 0.000 2.097 149 K HA -0.132 4.188 4.320 -0.001 0.000 0.206 149 K C 2.176 178.804 176.600 0.046 0.000 1.049 149 K CA 1.518 57.848 56.287 0.072 0.000 0.933 149 K CB -0.515 32.011 32.500 0.043 0.000 0.717 149 K HN 0.497 nan 8.250 nan 0.000 0.442 150 G N 1.592 110.424 108.800 0.054 0.000 2.418 150 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.217 150 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.217 150 G C 1.394 176.316 174.900 0.037 0.000 1.158 150 G CA 0.765 45.894 45.100 0.049 0.000 0.771 150 G HN 0.285 nan 8.290 nan 0.000 0.545 151 L N 1.291 122.535 121.223 0.036 0.000 1.970 151 L HA -0.107 4.232 4.340 -0.001 0.000 0.212 151 L C 2.665 179.544 176.870 0.014 0.000 1.071 151 L CA 2.344 57.196 54.840 0.020 0.000 0.751 151 L CB -0.562 41.505 42.059 0.014 0.000 0.889 151 L HN 0.388 nan 8.230 nan 0.000 0.432 152 I N -2.411 118.170 120.570 0.019 0.000 2.439 152 I HA -0.096 4.073 4.170 -0.001 0.000 0.251 152 I C 1.994 178.125 176.117 0.024 0.000 1.139 152 I CA 1.319 62.629 61.300 0.016 0.000 1.438 152 I CB -1.046 36.963 38.000 0.014 0.000 1.085 152 I HN 0.247 nan 8.210 nan 0.000 0.427 153 E N 1.164 121.382 120.200 0.028 0.000 2.152 153 E HA -0.072 4.278 4.350 -0.001 0.000 0.192 153 E C 2.243 178.854 176.600 0.019 0.000 0.983 153 E CA 1.223 57.638 56.400 0.026 0.000 0.818 153 E CB -0.215 29.498 29.700 0.021 0.000 0.758 153 E HN 0.587 nan 8.360 nan 0.000 0.467 154 S N 0.619 116.328 115.700 0.016 0.000 2.371 154 S HA -0.072 4.398 4.470 -0.001 0.000 0.224 154 S C 2.240 176.844 174.600 0.006 0.000 1.029 154 S CA 0.662 58.869 58.200 0.011 0.000 0.978 154 S CB -0.013 63.194 63.200 0.010 0.000 0.833 154 S HN 0.042 nan 8.310 nan 0.000 0.466 155 V N 1.885 121.802 119.914 0.004 0.000 2.515 155 V HA -0.115 4.004 4.120 -0.001 0.000 0.250 155 V C 2.350 178.446 176.094 0.003 0.000 1.058 155 V CA 1.462 63.760 62.300 -0.002 0.000 1.064 155 V CB -0.613 31.205 31.823 -0.009 0.000 0.675 155 V HN 0.339 nan 8.190 nan 0.000 0.461 156 R N -0.243 120.266 120.500 0.013 0.000 2.105 156 R HA -0.136 4.203 4.340 -0.001 0.000 0.239 156 R C 2.206 178.517 176.300 0.018 0.000 1.135 156 R CA 1.467 57.581 56.100 0.023 0.000 0.967 156 R CB -0.394 29.929 30.300 0.038 0.000 0.861 156 R HN 0.442 nan 8.270 nan 0.000 0.442 157 L N 0.171 121.402 121.223 0.014 0.000 2.156 157 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 157 L C 1.923 178.796 176.870 0.005 0.000 1.095 157 L CA 1.227 56.074 54.840 0.011 0.000 0.770 157 L CB -0.309 41.755 42.059 0.009 0.000 0.914 157 L HN 0.199 nan 8.230 nan 0.000 0.439 158 E N 0.220 120.420 120.200 0.001 0.000 2.274 158 E HA -0.109 4.240 4.350 -0.001 0.000 0.194 158 E C 1.813 178.409 176.600 -0.006 0.000 0.996 158 E CA 0.713 57.110 56.400 -0.005 0.000 0.840 158 E CB 0.068 29.762 29.700 -0.010 0.000 0.772 158 E HN 0.485 nan 8.360 nan 0.000 0.491 159 L N 0.975 122.196 121.223 -0.003 0.000 2.611 159 L HA 0.099 4.439 4.340 -0.001 0.000 0.229 159 L C 0.874 177.743 176.870 -0.002 0.000 1.137 159 L CA -0.175 54.662 54.840 -0.006 0.000 0.901 159 L CB 0.071 42.126 42.059 -0.007 0.000 1.098 159 L HN -0.063 nan 8.230 nan 0.000 0.456 160 K N 0.528 120.930 120.400 0.003 0.000 2.436 160 K HA 0.170 4.489 4.320 -0.001 0.000 0.275 160 K C 1.218 177.818 176.600 0.000 0.000 0.999 160 K CA 1.024 57.315 56.287 0.007 0.000 0.980 160 K CB 0.517 33.022 32.500 0.009 0.000 0.919 160 K HN 0.192 nan 8.250 nan 0.000 0.484 161 G N 3.086 111.886 108.800 0.001 0.000 2.299 161 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.237 161 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.237 161 G C -0.278 174.616 174.900 -0.010 0.000 1.027 161 G CA 0.304 45.402 45.100 -0.003 0.000 0.619 161 G HN 0.605 nan 8.290 nan 0.000 0.513 162 K N 1.072 121.464 120.400 -0.013 0.000 2.090 162 K HA 0.478 4.797 4.320 -0.001 0.000 0.249 162 K C -1.490 175.093 176.600 -0.029 0.000 0.995 162 K CA -1.178 55.098 56.287 -0.018 0.000 0.914 162 K CB 1.864 34.353 32.500 -0.018 0.000 1.057 162 K HN 0.085 nan 8.250 nan 0.000 0.462 163 P HA -0.036 nan 4.420 nan 0.000 0.235 163 P C 0.306 177.568 177.300 -0.063 0.000 1.177 163 P CA 0.575 63.646 63.100 -0.048 0.000 0.785 163 P CB 0.371 32.049 31.700 -0.036 0.000 0.885 164 M N 0.919 120.493 119.600 -0.044 0.000 2.239 164 M HA 0.125 4.605 4.480 -0.001 0.000 0.348 164 M C -0.472 175.787 176.300 -0.069 0.000 1.239 164 M CA 0.619 55.891 55.300 -0.048 0.000 1.114 164 M CB 0.301 32.890 32.600 -0.018 0.000 1.641 164 M HN -0.246 nan 8.290 nan 0.000 0.453 165 K N 5.519 125.861 120.400 -0.096 0.000 2.318 165 K HA 0.611 4.930 4.320 -0.001 0.000 0.249 165 K C -1.338 175.244 176.600 -0.031 0.000 0.942 165 K CA -0.648 55.577 56.287 -0.103 0.000 0.808 165 K CB 2.221 34.545 32.500 -0.292 0.000 1.189 165 K HN 0.656 nan 8.250 nan 0.000 0.428 166 I N 3.424 124.010 120.570 0.028 0.000 2.339 166 I HA 0.259 4.428 4.170 -0.001 0.000 0.290 166 I C -0.802 175.381 176.117 0.109 0.000 0.994 166 I CA -1.011 60.319 61.300 0.051 0.000 1.191 166 I CB 0.996 39.018 38.000 0.036 0.000 1.343 166 I HN 0.305 nan 8.210 nan 0.000 0.458 167 I N 5.835 126.462 120.570 0.095 0.000 2.354 167 I HA 0.467 4.637 4.170 -0.001 0.000 0.292 167 I C 0.428 176.558 176.117 0.021 0.000 0.989 167 I CA -0.771 60.595 61.300 0.110 0.000 1.188 167 I CB 1.505 39.578 38.000 0.123 0.000 1.342 167 I HN 0.524 nan 8.210 nan 0.000 0.457 168 A N 6.460 129.267 122.820 -0.022 0.000 2.292 168 A HA 0.830 5.149 4.320 -0.001 0.000 0.319 168 A C -0.749 176.656 177.584 -0.298 0.000 1.206 168 A CA -0.472 51.448 52.037 -0.194 0.000 0.835 168 A CB 0.888 19.799 19.000 -0.148 0.000 1.164 168 A HN 0.443 nan 8.150 nan 0.000 0.505 169 V N 2.632 122.275 119.914 -0.452 0.000 2.588 169 V HA 0.407 4.526 4.120 -0.001 0.000 0.304 169 V C -1.551 174.279 176.094 -0.440 0.000 1.042 169 V CA -0.317 61.805 62.300 -0.296 0.000 0.877 169 V CB 1.449 33.214 31.823 -0.097 0.000 0.996 169 V HN 0.778 nan 8.190 nan 0.000 0.425 170 Y N 5.317 125.641 120.300 0.040 0.000 2.646 170 Y HA 0.491 5.040 4.550 -0.001 0.000 0.334 170 Y C -2.600 173.334 175.900 0.056 0.000 1.004 170 Y CA -2.648 55.477 58.100 0.043 0.000 1.301 170 Y CB 1.589 40.062 38.460 0.022 0.000 1.093 170 Y HN 0.464 nan 8.280 nan 0.000 0.530 171 P HA 0.458 nan 4.420 nan 0.000 0.286 171 P C 0.041 177.437 177.300 0.160 0.000 1.261 171 P CA -0.361 62.822 63.100 0.139 0.000 0.821 171 P CB 1.743 33.505 31.700 0.102 0.000 1.013 172 G N -0.380 108.503 108.800 0.138 0.000 2.620 172 G HA2 0.511 4.470 3.960 -0.001 0.000 0.301 172 G HA3 0.511 4.470 3.960 -0.001 0.000 0.301 172 G C 0.166 175.143 174.900 0.128 0.000 1.347 172 G CA -0.615 44.569 45.100 0.140 0.000 0.971 172 G HN 0.749 nan 8.290 nan 0.000 0.488 173 G N -0.018 108.864 108.800 0.136 0.000 2.147 173 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.244 173 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.244 173 G C 0.505 175.521 174.900 0.193 0.000 1.005 173 G CA 0.643 45.849 45.100 0.177 0.000 0.713 173 G HN 0.672 nan 8.290 nan 0.000 0.515 174 M N -0.070 119.580 119.600 0.083 0.000 2.255 174 M HA 0.506 4.985 4.480 -0.001 0.000 0.336 174 M C 1.888 177.983 176.300 -0.342 0.000 1.135 174 M CA 0.209 55.492 55.300 -0.027 0.000 1.145 174 M CB 1.090 33.684 32.600 -0.009 0.000 1.473 174 M HN 0.313 nan 8.290 nan 0.000 0.462 175 A N 1.142 123.532 122.820 -0.718 0.000 2.024 175 A HA -0.136 4.184 4.320 -0.001 0.000 0.220 175 A C 2.094 179.338 177.584 -0.568 0.000 1.164 175 A CA 2.318 53.548 52.037 -1.345 0.000 0.643 175 A CB -0.865 17.615 19.000 -0.866 0.000 0.806 175 A HN 0.943 nan 8.150 nan 0.000 0.451 176 T N -1.218 113.169 114.554 -0.279 0.000 2.720 176 T HA -0.111 4.238 4.350 -0.001 0.000 0.268 176 T C 0.868 175.558 174.700 -0.017 0.000 1.037 176 T CA 1.884 63.923 62.100 -0.101 0.000 1.144 176 T CB -0.115 68.735 68.868 -0.029 0.000 0.864 176 T HN 0.618 nan 8.240 nan 0.000 0.444 177 E N -1.012 119.191 120.200 0.005 0.000 3.918 177 E HA 0.333 4.682 4.350 -0.001 0.000 0.183 177 E C -0.557 176.051 176.600 0.013 0.000 1.021 177 E CA -0.318 56.155 56.400 0.121 0.000 1.431 177 E CB 0.391 30.193 29.700 0.170 0.000 1.140 177 E HN 0.410 nan 8.360 nan 0.000 0.435 178 F N 0.895 120.782 119.950 -0.104 0.000 2.429 178 F HA 0.472 4.998 4.527 -0.001 0.000 0.348 178 F C -0.115 175.505 175.800 -0.300 0.000 1.109 178 F CA -0.525 57.393 58.000 -0.137 0.000 1.232 178 F CB 0.406 39.399 39.000 -0.011 0.000 1.157 178 F HN 0.282 nan 8.300 nan 0.000 0.564 179 W N 3.147 124.022 121.300 -0.709 0.000 2.587 179 W HA 0.569 5.228 4.660 -0.001 0.000 0.324 179 W C -1.262 175.094 176.519 -0.272 0.000 1.040 179 W CA -0.431 56.520 57.345 -0.658 0.000 1.222 179 W CB 1.571 30.424 29.460 -1.011 0.000 1.381 179 W HN 0.809 nan 8.180 nan 0.000 0.483 180 E N 2.262 122.080 120.200 -0.637 0.000 2.274 180 E HA 0.052 4.401 4.350 -0.001 0.000 0.269 180 E C 0.698 176.870 176.600 -0.713 0.000 0.891 180 E CA -0.162 55.967 56.400 -0.453 0.000 0.784 180 E CB 2.351 31.902 29.700 -0.249 0.000 1.225 180 E HN 0.433 nan 8.360 nan 0.000 0.412 181 T N -1.218 113.036 114.554 -0.500 0.000 3.085 181 T HA -0.018 4.332 4.350 -0.001 0.000 0.263 181 T C 0.777 175.315 174.700 -0.270 0.000 1.127 181 T CA 0.431 62.285 62.100 -0.409 0.000 1.103 181 T CB -0.048 68.739 68.868 -0.135 0.000 0.921 181 T HN 0.324 nan 8.240 nan 0.000 0.510 182 S N -1.280 114.285 115.700 -0.225 0.000 2.565 182 S HA 0.766 5.235 4.470 -0.001 0.000 0.269 182 S C -0.596 173.914 174.600 -0.150 0.000 1.153 182 S CA -0.317 57.788 58.200 -0.159 0.000 0.835 182 S CB 1.768 64.906 63.200 -0.104 0.000 1.122 182 S HN 1.041 nan 8.310 nan 0.000 0.462 183 G N 1.125 109.848 108.800 -0.129 0.000 2.387 183 G HA2 0.440 4.400 3.960 -0.001 0.000 0.294 183 G HA3 0.440 4.400 3.960 -0.001 0.000 0.294 183 G C -1.636 173.198 174.900 -0.111 0.000 1.509 183 G CA -1.005 44.019 45.100 -0.126 0.000 0.806 183 G HN 0.733 nan 8.290 nan 0.000 0.546 184 K N 0.185 120.517 120.400 -0.114 0.000 2.136 184 K HA 0.447 4.767 4.320 -0.001 0.000 0.237 184 K C 0.542 177.076 176.600 -0.110 0.000 1.048 184 K CA -0.382 55.843 56.287 -0.103 0.000 0.880 184 K CB 0.285 32.723 32.500 -0.104 0.000 1.105 184 K HN 0.424 nan 8.250 nan 0.000 0.507 185 S N 1.086 116.729 115.700 -0.094 0.000 2.546 185 S HA -0.012 4.457 4.470 -0.001 0.000 0.290 185 S C 0.204 174.736 174.600 -0.114 0.000 1.290 185 S CA -0.529 57.619 58.200 -0.087 0.000 1.069 185 S CB -0.049 63.109 63.200 -0.069 0.000 0.846 185 S HN 0.244 nan 8.310 nan 0.000 0.495 186 L N 4.157 125.316 121.223 -0.107 0.000 2.640 186 L HA 0.011 4.350 4.340 -0.001 0.000 0.280 186 L C 0.472 177.272 176.870 -0.118 0.000 1.229 186 L CA 1.000 55.763 54.840 -0.129 0.000 0.919 186 L CB -0.451 41.576 42.059 -0.052 0.000 1.168 186 L HN 0.812 nan 8.230 nan 0.000 0.496 187 D N -0.377 119.926 120.400 -0.161 0.000 2.592 187 D HA 0.252 4.891 4.640 -0.001 0.000 0.263 187 D C 0.849 177.068 176.300 -0.134 0.000 1.132 187 D CA -0.123 53.798 54.000 -0.130 0.000 0.996 187 D CB 0.580 41.299 40.800 -0.135 0.000 1.442 187 D HN 0.320 nan 8.370 nan 0.000 0.486 188 T N -0.567 113.926 114.554 -0.101 0.000 2.684 188 T HA -0.307 4.042 4.350 -0.001 0.000 0.259 188 T C 1.520 176.150 174.700 -0.118 0.000 1.086 188 T CA 2.740 64.787 62.100 -0.089 0.000 1.155 188 T CB -0.722 68.093 68.868 -0.089 0.000 0.848 188 T HN 0.365 nan 8.240 nan 0.000 0.464 189 S N -0.129 115.445 115.700 -0.211 0.000 2.575 189 S HA 0.210 4.680 4.470 -0.001 0.000 0.215 189 S C 2.068 176.503 174.600 -0.275 0.000 0.966 189 S CA 0.463 58.494 58.200 -0.281 0.000 0.911 189 S CB -0.027 62.808 63.200 -0.610 0.000 0.780 189 S HN 0.590 nan 8.310 nan 0.000 0.514 190 S N 1.208 116.702 115.700 -0.344 0.000 2.400 190 S HA 0.054 4.523 4.470 -0.001 0.000 0.232 190 S C 0.268 174.460 174.600 -0.680 0.000 1.025 190 S CA 1.055 58.897 58.200 -0.596 0.000 0.993 190 S CB -0.070 62.616 63.200 -0.857 0.000 0.808 190 S HN 0.514 nan 8.310 nan 0.000 0.478 191 F N -0.857 119.089 119.950 -0.007 0.000 2.613 191 F HA 0.456 4.983 4.527 -0.001 0.000 0.314 191 F C -0.141 175.676 175.800 0.028 0.000 1.075 191 F CA -1.308 56.700 58.000 0.013 0.000 0.945 191 F CB 1.364 40.367 39.000 0.006 0.000 1.310 191 F HN -0.119 nan 8.300 nan 0.000 0.467 192 M N 2.747 122.502 119.600 0.259 0.000 2.217 192 M HA 0.197 4.676 4.480 -0.001 0.000 0.352 192 M C 0.133 176.516 176.300 0.138 0.000 1.376 192 M CA -0.128 55.267 55.300 0.158 0.000 1.107 192 M CB 0.651 33.325 32.600 0.124 0.000 1.723 192 M HN 0.727 nan 8.290 nan 0.000 0.461 193 S N 4.377 120.138 115.700 0.102 0.000 2.576 193 S HA 0.350 4.819 4.470 -0.001 0.000 0.276 193 S C 1.135 175.760 174.600 0.042 0.000 1.339 193 S CA -0.231 58.011 58.200 0.070 0.000 1.039 193 S CB 1.376 64.607 63.200 0.052 0.000 0.902 193 S HN 0.857 nan 8.310 nan 0.000 0.516 194 A N 1.832 124.665 122.820 0.022 0.000 1.958 194 A HA -0.199 4.120 4.320 -0.001 0.000 0.221 194 A C 2.152 179.738 177.584 0.004 0.000 1.178 194 A CA 2.019 54.061 52.037 0.009 0.000 0.642 194 A CB -1.151 17.846 19.000 -0.004 0.000 0.816 194 A HN 1.020 nan 8.150 nan 0.000 0.453 195 E N -0.511 119.690 120.200 0.002 0.000 2.028 195 E HA -0.216 4.133 4.350 -0.001 0.000 0.191 195 E C 1.327 177.926 176.600 -0.001 0.000 0.988 195 E CA 1.286 57.681 56.400 -0.008 0.000 0.799 195 E CB -0.138 29.557 29.700 -0.008 0.000 0.755 195 E HN 0.562 nan 8.360 nan 0.000 0.447 196 D N 0.260 120.669 120.400 0.015 0.000 2.144 196 D HA -0.129 4.510 4.640 -0.001 0.000 0.199 196 D C 1.786 178.102 176.300 0.028 0.000 0.984 196 D CA 1.226 55.240 54.000 0.024 0.000 0.834 196 D CB -0.281 40.541 40.800 0.037 0.000 0.955 196 D HN 0.270 nan 8.370 nan 0.000 0.465 197 A N 1.164 124.003 122.820 0.032 0.000 1.902 197 A HA -0.046 4.273 4.320 -0.001 0.000 0.217 197 A C 2.337 179.937 177.584 0.026 0.000 1.181 197 A CA 2.213 54.272 52.037 0.036 0.000 0.623 197 A CB -0.724 18.301 19.000 0.041 0.000 0.818 197 A HN 0.234 nan 8.150 nan 0.000 0.443 198 A N -0.378 122.447 122.820 0.008 0.000 1.877 198 A HA -0.069 4.251 4.320 -0.001 0.000 0.216 198 A C 2.211 179.793 177.584 -0.005 0.000 1.186 198 A CA 1.473 53.503 52.037 -0.011 0.000 0.620 198 A CB -0.650 18.321 19.000 -0.047 0.000 0.822 198 A HN 0.487 nan 8.150 nan 0.000 0.443 199 L N -1.113 120.107 121.223 -0.004 0.000 2.012 199 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 199 L C 2.858 179.759 176.870 0.051 0.000 1.073 199 L CA 2.106 56.957 54.840 0.018 0.000 0.748 199 L CB -0.343 41.723 42.059 0.011 0.000 0.891 199 L HN 0.483 nan 8.230 nan 0.000 0.431 200 M N -0.887 118.736 119.600 0.038 0.000 2.086 200 M HA -0.252 4.228 4.480 -0.001 0.000 0.261 200 M C 2.191 178.513 176.300 0.038 0.000 1.067 200 M CA 1.786 57.108 55.300 0.037 0.000 1.116 200 M CB -0.293 32.329 32.600 0.037 0.000 1.348 200 M HN 0.220 nan 8.290 nan 0.000 0.407 201 I N -0.982 119.614 120.570 0.043 0.000 2.142 201 I HA -0.358 3.811 4.170 -0.001 0.000 0.240 201 I C 2.677 178.823 176.117 0.048 0.000 1.078 201 I CA 1.437 62.764 61.300 0.045 0.000 1.343 201 I CB -0.854 37.174 38.000 0.048 0.000 1.046 201 I HN 0.404 nan 8.210 nan 0.000 0.405 202 H N 1.182 120.210 119.070 -0.069 0.000 2.289 202 H HA -0.201 4.354 4.556 -0.001 0.000 0.296 202 H C 2.180 177.476 175.328 -0.053 0.000 1.091 202 H CA 2.097 58.070 56.048 -0.126 0.000 1.274 202 H CB -0.274 29.339 29.762 -0.250 0.000 1.364 202 H HN 0.381 nan 8.280 nan 0.000 0.490 203 G N -0.511 108.239 108.800 -0.082 0.000 2.470 203 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.220 203 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.220 203 G C 1.767 176.621 174.900 -0.077 0.000 1.121 203 G CA 0.711 45.748 45.100 -0.105 0.000 0.766 203 G HN 0.592 nan 8.290 nan 0.000 0.553 204 A N -0.169 122.627 122.820 -0.041 0.000 1.984 204 A HA 0.417 4.736 4.320 -0.001 0.000 0.214 204 A C 0.890 178.468 177.584 -0.009 0.000 1.173 204 A CA 0.001 52.029 52.037 -0.015 0.000 0.673 204 A CB -0.040 18.964 19.000 0.007 0.000 0.830 204 A HN 0.209 nan 8.150 nan 0.000 0.453 205 L N 1.146 122.362 121.223 -0.012 0.000 2.565 205 L HA 0.425 4.765 4.340 -0.001 0.000 0.275 205 L C 0.392 177.268 176.870 0.010 0.000 1.137 205 L CA 0.526 55.382 54.840 0.025 0.000 0.915 205 L CB -0.328 41.767 42.059 0.059 0.000 1.232 205 L HN 0.345 nan 8.230 nan 0.000 0.473 206 A N 4.072 126.917 122.820 0.042 0.000 2.498 206 A HA 0.755 5.074 4.320 -0.001 0.000 0.298 206 A C -0.175 177.464 177.584 0.093 0.000 1.075 206 A CA -0.713 51.348 52.037 0.041 0.000 0.714 206 A CB 1.308 20.320 19.000 0.019 0.000 1.299 206 A HN 0.641 nan 8.150 nan 0.000 0.407 207 N N 1.634 120.380 118.700 0.076 0.000 2.646 207 N HA 0.176 4.915 4.740 -0.001 0.000 0.303 207 N C -0.864 174.682 175.510 0.060 0.000 1.921 207 N CA -0.274 52.833 53.050 0.095 0.000 0.872 207 N CB 0.714 39.231 38.487 0.050 0.000 1.327 207 N HN 0.485 nan 8.380 nan 0.000 0.492 208 I N 1.048 121.651 120.570 0.054 0.000 2.634 208 I HA 0.103 4.273 4.170 -0.001 0.000 0.284 208 I C 1.866 178.007 176.117 0.039 0.000 1.124 208 I CA 0.983 62.304 61.300 0.036 0.000 1.417 208 I CB 0.034 38.050 38.000 0.027 0.000 1.396 208 I HN 0.442 nan 8.210 nan 0.000 0.571 209 G N 6.456 115.272 108.800 0.028 0.000 2.652 209 G HA2 -0.413 3.546 3.960 -0.001 0.000 0.318 209 G HA3 -0.413 3.546 3.960 -0.001 0.000 0.318 209 G C 0.849 175.770 174.900 0.035 0.000 1.295 209 G CA 0.951 46.067 45.100 0.026 0.000 0.999 209 G HN 0.637 nan 8.290 nan 0.000 0.548 210 N N 1.765 120.487 118.700 0.037 0.000 2.521 210 N HA 0.331 5.071 4.740 -0.001 0.000 0.188 210 N C 0.855 176.414 175.510 0.082 0.000 1.146 210 N CA 1.440 54.518 53.050 0.046 0.000 0.893 210 N CB -0.017 38.491 38.487 0.035 0.000 0.975 210 N HN 0.876 nan 8.380 nan 0.000 0.451 211 G N -1.323 107.534 108.800 0.095 0.000 2.600 211 G HA2 0.566 4.525 3.960 -0.001 0.000 0.303 211 G HA3 0.566 4.525 3.960 -0.001 0.000 0.303 211 G C -1.564 173.478 174.900 0.237 0.000 1.253 211 G CA -0.631 44.554 45.100 0.141 0.000 0.974 211 G HN 0.209 nan 8.290 nan 0.000 0.483 212 Y N -2.194 118.109 120.300 0.004 0.000 2.625 212 Y HA 0.643 5.192 4.550 -0.001 0.000 0.338 212 Y C -0.887 175.017 175.900 0.007 0.000 1.123 212 Y CA -1.609 56.494 58.100 0.004 0.000 1.046 212 Y CB 1.376 39.839 38.460 0.005 0.000 1.299 212 Y HN 0.397 nan 8.280 nan 0.000 0.464 213 V N 3.169 123.050 119.914 -0.055 0.000 2.397 213 V HA 0.077 4.197 4.120 -0.001 0.000 0.262 213 V C 0.747 176.740 176.094 -0.168 0.000 1.047 213 V CA 0.767 62.988 62.300 -0.131 0.000 1.003 213 V CB 0.228 32.042 31.823 -0.015 0.000 1.037 213 V HN 0.968 nan 8.190 nan 0.000 0.480 214 S N 2.493 117.972 115.700 -0.368 0.000 2.486 214 S HA 0.147 4.616 4.470 -0.001 0.000 0.220 214 S C 0.128 174.714 174.600 -0.025 0.000 1.011 214 S CA -0.164 57.898 58.200 -0.230 0.000 0.921 214 S CB 0.113 63.096 63.200 -0.362 0.000 0.785 214 S HN 0.767 nan 8.310 nan 0.000 0.517 215 D N -0.080 120.306 120.400 -0.024 0.000 2.947 215 D HA 0.664 5.304 4.640 -0.001 0.000 0.224 215 D C -1.539 174.802 176.300 0.067 0.000 1.230 215 D CA -0.316 53.720 54.000 0.060 0.000 0.871 215 D CB 2.189 43.058 40.800 0.115 0.000 1.671 215 D HN 0.265 nan 8.370 nan 0.000 0.507 216 I N 0.765 121.398 120.570 0.106 0.000 2.692 216 I HA 0.472 4.641 4.170 -0.001 0.000 0.293 216 I C -1.488 174.726 176.117 0.161 0.000 1.200 216 I CA -0.120 61.238 61.300 0.097 0.000 1.036 216 I CB 2.018 40.050 38.000 0.052 0.000 1.258 216 I HN 0.297 nan 8.210 nan 0.000 0.421 217 T N 6.273 120.910 114.554 0.139 0.000 2.807 217 T HA 0.594 4.943 4.350 -0.001 0.000 0.279 217 T C -0.959 173.801 174.700 0.100 0.000 0.993 217 T CA -0.440 61.753 62.100 0.155 0.000 0.970 217 T CB 1.730 70.668 68.868 0.117 0.000 0.950 217 T HN 0.258 nan 8.240 nan 0.000 0.441 218 V N 4.136 124.113 119.914 0.105 0.000 2.483 218 V HA 0.515 4.635 4.120 -0.001 0.000 0.297 218 V C -0.353 175.793 176.094 0.087 0.000 1.027 218 V CA -0.927 61.422 62.300 0.081 0.000 0.855 218 V CB 1.680 33.547 31.823 0.073 0.000 0.995 218 V HN 0.837 nan 8.190 nan 0.000 0.424 219 N N 2.330 121.074 118.700 0.074 0.000 2.265 219 N HA 0.535 5.274 4.740 -0.001 0.000 0.300 219 N C -0.632 174.922 175.510 0.074 0.000 1.148 219 N CA -0.976 52.120 53.050 0.077 0.000 0.772 219 N CB 1.880 40.405 38.487 0.064 0.000 1.434 219 N HN 0.662 nan 8.380 nan 0.000 0.481 220 R N 1.668 122.221 120.500 0.088 0.000 2.539 220 R HA 0.162 4.502 4.340 -0.001 0.000 0.275 220 R C -0.708 175.625 176.300 0.056 0.000 1.077 220 R CA 0.137 56.291 56.100 0.090 0.000 1.097 220 R CB 0.293 30.671 30.300 0.130 0.000 1.018 220 R HN 0.588 nan 8.270 nan 0.000 0.483 221 E N 1.134 121.352 120.200 0.030 0.000 2.398 221 E HA 0.101 4.450 4.350 -0.001 0.000 0.263 221 E C 0.663 177.211 176.600 -0.087 0.000 1.046 221 E CA 0.416 56.793 56.400 -0.038 0.000 0.908 221 E CB 0.670 30.321 29.700 -0.081 0.000 0.963 221 E HN 0.849 nan 8.360 nan 0.000 0.431 222 G N 1.856 110.612 108.800 -0.072 0.000 3.233 222 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.234 222 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.234 222 G C 0.008 174.875 174.900 -0.056 0.000 1.137 222 G CA 0.097 45.170 45.100 -0.045 0.000 0.763 222 G HN 0.532 nan 8.290 nan 0.000 0.549 223 H N 0.085 118.965 119.070 -0.317 0.000 2.856 223 H HA 0.349 4.904 4.556 -0.001 0.000 0.355 223 H C -1.352 173.657 175.328 -0.532 0.000 1.079 223 H CA -0.549 55.332 56.048 -0.278 0.000 1.240 223 H CB 1.473 31.162 29.762 -0.122 0.000 1.701 223 H HN 0.118 nan 8.280 nan 0.000 0.527 224 H N 4.395 123.124 119.070 -0.569 0.000 2.589 224 H HA 0.119 4.674 4.556 -0.001 0.000 0.335 224 H C 0.015 174.890 175.328 -0.754 0.000 1.019 224 H CA -0.693 55.067 56.048 -0.479 0.000 1.213 224 H CB 1.224 30.794 29.762 -0.319 0.000 1.472 224 H HN 0.749 nan 8.280 nan 0.000 0.508 225 H N 0.490 119.378 119.070 -0.302 0.000 2.852 225 H HA 0.066 4.621 4.556 -0.001 0.000 0.362 225 H C 0.067 175.341 175.328 -0.091 0.000 1.122 225 H CA -0.283 55.698 56.048 -0.111 0.000 1.419 225 H CB 0.458 30.314 29.762 0.155 0.000 1.401 225 H HN 0.523 nan 8.280 nan 0.000 0.609 226 H N 1.398 120.525 119.070 0.095 0.000 2.757 226 H HA 0.112 4.668 4.556 -0.001 0.000 0.370 226 H C -0.031 175.378 175.328 0.135 0.000 1.172 226 H CA 0.602 56.652 56.048 0.003 0.000 1.426 226 H CB 0.547 30.317 29.762 0.013 0.000 1.438 226 H HN 0.921 nan 8.280 nan 0.000 0.612 227 H N -1.656 117.502 119.070 0.146 0.000 2.974 227 H HA 0.339 4.895 4.556 -0.001 0.000 0.366 227 H C -0.928 174.468 175.328 0.113 0.000 1.155 227 H CA -0.859 55.293 56.048 0.173 0.000 1.186 227 H CB 0.503 30.316 29.762 0.086 0.000 1.799 227 H HN 0.498 nan 8.280 nan 0.000 0.541 228 H N 0.000 119.177 119.070 0.178 0.000 2.539 228 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 228 H CA 0.000 56.120 56.048 0.120 0.000 1.023 228 H CB 0.000 29.813 29.762 0.085 0.000 1.292 228 H HN 0.000 nan 8.280 nan 0.000 0.496