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 3bq1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVIFVDFDY FFAQVEEVLN PQYKGKPLVV CVYSGRTKTS GAVATANYEA DATA SEQUENCE RKLGVKAGMP IIKAMQIAPS AIYVPMRKPI YEAFSNRIMN LLNKHADKIE DATA SEQUENCE VASIDEAYLD VTNKVEGNFE NGIELARKIK QEILEKEKIT VTVGVAPNKI DATA SEQUENCE LAKIIADKSK PNGLGVIRPT EVQDFLNELD IDEIPGIGSV LARRLNELGI DATA SEQUENCE QKLRDILSKN YNELEKITGK AKALYLLKLA QNKYSEPVEN KSKIPHGRYL DATA SEQUENCE TLPYNTRDVK VILPYLKKAI NEAYNKVNGI PMRITVIAIM EDLDILSKGK DATA SEQUENCE KFKHGISIDN AYKVAEDLLR ELLVRDKRRN VRRIGVKLDN IIIN 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 0.000 176.386 176.300 0.143 0.000 1.140 1 M CA 0.000 55.355 55.300 0.091 0.000 0.988 1 M CB 0.000 32.646 32.600 0.076 0.000 1.302 2 I N 4.641 125.284 120.570 0.122 0.000 2.382 2 I HA 0.539 4.707 4.170 -0.004 0.000 0.285 2 I C -0.110 176.058 176.117 0.085 0.000 1.007 2 I CA -0.792 60.579 61.300 0.118 0.000 1.142 2 I CB 1.404 39.417 38.000 0.022 0.000 1.289 2 I HN 0.252 nan 8.210 nan 0.000 0.453 3 V N 7.164 127.149 119.914 0.118 0.000 2.417 3 V HA 0.493 4.611 4.120 -0.004 0.000 0.291 3 V C 0.228 176.388 176.094 0.110 0.000 1.024 3 V CA -0.542 61.842 62.300 0.140 0.000 0.861 3 V CB 2.416 34.365 31.823 0.210 0.000 0.985 3 V HN 0.451 nan 8.190 nan 0.000 0.436 4 I N 5.246 125.872 120.570 0.093 0.000 2.330 4 I HA 0.378 4.545 4.170 -0.004 0.000 0.289 4 I C -0.744 175.433 176.117 0.101 0.000 1.001 4 I CA -0.309 61.025 61.300 0.058 0.000 1.193 4 I CB 1.233 39.224 38.000 -0.014 0.000 1.345 4 I HN 0.526 nan 8.210 nan 0.000 0.461 5 F N 8.071 127.968 119.950 -0.087 0.000 2.408 5 F HA 0.595 5.120 4.527 -0.004 0.000 0.344 5 F C -0.597 175.084 175.800 -0.199 0.000 1.112 5 F CA -0.566 57.290 58.000 -0.240 0.000 1.096 5 F CB 1.127 39.935 39.000 -0.320 0.000 1.129 5 F HN 0.046 nan 8.300 nan 0.000 0.486 6 V N 5.794 125.106 119.914 -1.004 0.000 2.448 6 V HA 0.359 4.477 4.120 -0.004 0.000 0.295 6 V C -1.045 174.399 176.094 -1.083 0.000 1.025 6 V CA -0.732 61.131 62.300 -0.728 0.000 0.859 6 V CB 1.547 33.175 31.823 -0.323 0.000 0.988 6 V HN 0.709 nan 8.190 nan 0.000 0.431 7 D N 3.893 123.870 120.400 -0.706 0.000 2.757 7 D HA 0.382 5.019 4.640 -0.004 0.000 0.249 7 D C -0.810 175.367 176.300 -0.205 0.000 1.168 7 D CA -0.433 53.205 54.000 -0.604 0.000 0.870 7 D CB 1.480 42.057 40.800 -0.372 0.000 1.411 7 D HN 0.337 nan 8.370 nan 0.000 0.525 8 F N 1.684 121.451 119.950 -0.304 0.000 2.456 8 F HA 0.160 4.685 4.527 -0.004 0.000 0.358 8 F C 1.205 176.932 175.800 -0.122 0.000 1.095 8 F CA -0.868 56.984 58.000 -0.247 0.000 1.216 8 F CB 0.792 39.519 39.000 -0.455 0.000 1.125 8 F HN 0.073 nan 8.300 nan 0.000 0.549 9 D N 3.841 124.296 120.400 0.092 0.000 2.417 9 D HA -0.026 4.611 4.640 -0.004 0.000 0.250 9 D C 0.158 176.390 176.300 -0.113 0.000 1.166 9 D CA 0.141 54.183 54.000 0.070 0.000 0.881 9 D CB 0.257 41.089 40.800 0.054 0.000 1.164 9 D HN 0.579 nan 8.370 nan 0.000 0.467 10 Y N 0.780 121.191 120.300 0.185 0.000 2.980 10 Y HA -0.353 4.194 4.550 -0.005 0.000 0.214 10 Y C 0.597 176.545 175.900 0.080 0.000 1.147 10 Y CA -0.355 57.800 58.100 0.092 0.000 0.827 10 Y CB -2.317 36.207 38.460 0.106 0.000 1.149 10 Y HN 0.300 nan 8.280 nan 0.000 0.449 11 F N 1.692 121.525 119.950 -0.194 0.000 2.043 11 F HA -0.230 4.294 4.527 -0.005 0.000 0.297 11 F C 1.954 177.672 175.800 -0.137 0.000 1.121 11 F CA 1.873 59.774 58.000 -0.166 0.000 1.199 11 F CB -0.656 38.323 39.000 -0.035 0.000 0.968 11 F HN 0.339 nan 8.300 nan 0.000 0.478 12 F N 0.634 120.269 119.950 -0.524 0.000 2.095 12 F HA -0.107 4.418 4.527 -0.004 0.000 0.298 12 F C 2.721 178.150 175.800 -0.618 0.000 1.104 12 F CA 0.948 58.320 58.000 -1.048 0.000 1.232 12 F CB -1.984 36.447 39.000 -0.947 0.000 0.987 12 F HN 0.090 nan 8.300 nan 0.000 0.475 13 A N -0.553 122.236 122.820 -0.052 0.000 1.902 13 A HA -0.244 4.073 4.320 -0.004 0.000 0.217 13 A C 2.261 179.901 177.584 0.092 0.000 1.181 13 A CA 1.718 53.797 52.037 0.070 0.000 0.623 13 A CB -0.974 18.146 19.000 0.200 0.000 0.818 13 A HN 0.464 nan 8.150 nan 0.000 0.443 14 Q N -0.380 119.392 119.800 -0.048 0.000 2.119 14 Q HA -0.114 4.223 4.340 -0.004 0.000 0.201 14 Q C 2.023 177.900 176.000 -0.204 0.000 0.972 14 Q CA 1.666 57.353 55.803 -0.194 0.000 0.847 14 Q CB -0.172 28.177 28.738 -0.647 0.000 0.903 14 Q HN 0.470 nan 8.270 nan 0.000 0.433 15 V N 1.373 121.044 119.914 -0.405 0.000 2.343 15 V HA -0.244 3.873 4.120 -0.004 0.000 0.247 15 V C 2.184 178.137 176.094 -0.235 0.000 1.051 15 V CA 1.829 63.785 62.300 -0.573 0.000 1.036 15 V CB -0.516 30.810 31.823 -0.828 0.000 0.654 15 V HN 0.357 nan 8.190 nan 0.000 0.451 16 E N 0.112 120.279 120.200 -0.055 0.000 2.118 16 E HA -0.239 4.108 4.350 -0.004 0.000 0.195 16 E C 2.192 178.905 176.600 0.188 0.000 0.992 16 E CA 1.290 57.758 56.400 0.113 0.000 0.804 16 E CB -0.233 29.559 29.700 0.154 0.000 0.741 16 E HN 0.709 nan 8.360 nan 0.000 0.458 17 E N 0.339 120.635 120.200 0.161 0.000 2.110 17 E HA -0.123 4.225 4.350 -0.004 0.000 0.193 17 E C 2.194 178.846 176.600 0.087 0.000 0.988 17 E CA 0.916 57.423 56.400 0.179 0.000 0.804 17 E CB 0.075 29.889 29.700 0.191 0.000 0.745 17 E HN 0.037 nan 8.360 nan 0.000 0.458 18 V N 1.260 121.198 119.914 0.041 0.000 2.453 18 V HA -0.204 3.914 4.120 -0.004 0.000 0.247 18 V C 2.188 178.322 176.094 0.066 0.000 1.048 18 V CA 1.260 63.596 62.300 0.060 0.000 1.049 18 V CB -0.266 31.614 31.823 0.096 0.000 0.672 18 V HN 0.269 nan 8.190 nan 0.000 0.457 19 L N -0.204 121.049 121.223 0.050 0.000 2.156 19 L HA 0.017 4.355 4.340 -0.004 0.000 0.208 19 L C 1.084 177.950 176.870 -0.007 0.000 1.095 19 L CA 1.017 55.887 54.840 0.049 0.000 0.770 19 L CB -0.133 41.956 42.059 0.051 0.000 0.914 19 L HN 0.353 nan 8.230 nan 0.000 0.439 20 N N -0.587 118.083 118.700 -0.049 0.000 2.762 20 N HA 0.187 4.925 4.740 -0.004 0.000 0.252 20 N C -2.115 173.263 175.510 -0.221 0.000 1.269 20 N CA -1.731 51.189 53.050 -0.216 0.000 0.799 20 N CB 1.252 39.446 38.487 -0.489 0.000 1.173 20 N HN -0.199 nan 8.380 nan 0.000 0.516 21 P HA -0.119 nan 4.420 nan 0.000 0.224 21 P C 0.950 178.210 177.300 -0.067 0.000 1.142 21 P CA 1.113 64.184 63.100 -0.047 0.000 0.778 21 P CB 0.406 32.091 31.700 -0.025 0.000 0.764 22 Q N -2.027 117.669 119.800 -0.174 0.000 2.291 22 Q HA -0.145 4.192 4.340 -0.004 0.000 0.205 22 Q C 1.524 177.513 176.000 -0.019 0.000 0.970 22 Q CA 1.060 56.784 55.803 -0.132 0.000 0.876 22 Q CB -0.390 28.231 28.738 -0.195 0.000 0.935 22 Q HN 0.499 nan 8.270 nan 0.000 0.455 23 Y N 0.486 120.794 120.300 0.014 0.000 2.516 23 Y HA -0.043 4.505 4.550 -0.004 0.000 0.291 23 Y C 0.989 176.897 175.900 0.014 0.000 1.131 23 Y CA -0.283 57.822 58.100 0.009 0.000 1.281 23 Y CB 0.299 38.765 38.460 0.010 0.000 1.013 23 Y HN -0.109 nan 8.280 nan 0.000 0.554 24 K N 0.929 121.427 120.400 0.164 0.000 2.436 24 K HA 0.152 4.469 4.320 -0.004 0.000 0.282 24 K C 0.896 177.545 176.600 0.081 0.000 1.044 24 K CA 1.102 57.459 56.287 0.116 0.000 1.028 24 K CB 0.114 32.665 32.500 0.085 0.000 0.919 24 K HN 0.384 nan 8.250 nan 0.000 0.474 25 G N 2.958 111.797 108.800 0.064 0.000 2.195 25 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.246 25 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.246 25 G C -0.202 174.715 174.900 0.027 0.000 0.984 25 G CA 0.403 45.525 45.100 0.037 0.000 0.633 25 G HN 0.567 nan 8.290 nan 0.000 0.525 26 K N 1.011 121.436 120.400 0.040 0.000 2.156 26 K HA 0.584 4.902 4.320 -0.004 0.000 0.254 26 K C -2.630 173.949 176.600 -0.034 0.000 0.950 26 K CA -2.303 53.996 56.287 0.019 0.000 0.849 26 K CB 1.873 34.408 32.500 0.059 0.000 1.100 26 K HN -0.066 nan 8.250 nan 0.000 0.434 27 P HA 0.008 nan 4.420 nan 0.000 0.267 27 P C -1.355 175.813 177.300 -0.220 0.000 1.209 27 P CA -0.190 62.828 63.100 -0.136 0.000 0.763 27 P CB 0.471 32.095 31.700 -0.127 0.000 0.816 28 L N 5.465 126.537 121.223 -0.252 0.000 2.386 28 L HA 0.597 4.935 4.340 -0.004 0.000 0.271 28 L C -1.265 175.402 176.870 -0.337 0.000 0.993 28 L CA -0.602 54.031 54.840 -0.346 0.000 0.819 28 L CB 2.276 44.159 42.059 -0.293 0.000 1.294 28 L HN 0.057 nan 8.230 nan 0.000 0.414 29 V N 5.218 124.877 119.914 -0.426 0.000 2.531 29 V HA 0.497 4.614 4.120 -0.004 0.000 0.301 29 V C -0.630 175.376 176.094 -0.146 0.000 1.034 29 V CA -0.746 61.376 62.300 -0.297 0.000 0.865 29 V CB 2.062 33.647 31.823 -0.397 0.000 0.995 29 V HN 0.501 nan 8.190 nan 0.000 0.424 30 V N 3.836 123.720 119.914 -0.051 0.000 2.407 30 V HA 0.364 4.481 4.120 -0.004 0.000 0.278 30 V C 0.039 176.163 176.094 0.050 0.000 1.037 30 V CA -0.331 61.987 62.300 0.031 0.000 0.900 30 V CB 1.268 33.135 31.823 0.072 0.000 0.983 30 V HN 0.993 nan 8.190 nan 0.000 0.459 31 C N 4.756 124.092 119.300 0.061 0.000 2.355 31 C HA 0.718 5.175 4.460 -0.004 0.000 0.332 31 C C 0.241 175.176 174.990 -0.091 0.000 1.255 31 C CA -0.791 58.189 59.018 -0.062 0.000 1.792 31 C CB 1.188 28.850 27.740 -0.130 0.000 2.300 31 C HN 0.711 nan 8.230 nan 0.000 0.515 32 V N 4.050 123.844 119.914 -0.199 0.000 2.495 32 V HA 0.648 4.765 4.120 -0.004 0.000 0.298 32 V C -1.344 174.591 176.094 -0.266 0.000 1.031 32 V CA -0.107 62.137 62.300 -0.093 0.000 0.871 32 V CB 1.070 32.901 31.823 0.014 0.000 0.988 32 V HN 0.848 nan 8.190 nan 0.000 0.432 33 Y N 3.043 123.362 120.300 0.033 0.000 2.654 33 Y HA 0.769 5.316 4.550 -0.004 0.000 0.327 33 Y C 0.624 176.531 175.900 0.013 0.000 1.122 33 Y CA -0.742 57.369 58.100 0.019 0.000 1.227 33 Y CB 2.195 40.663 38.460 0.013 0.000 1.370 33 Y HN 0.576 nan 8.280 nan 0.000 0.528 34 S N -0.784 115.026 115.700 0.184 0.000 2.575 34 S HA 0.415 4.882 4.470 -0.004 0.000 0.278 34 S C 0.269 174.915 174.600 0.077 0.000 1.139 34 S CA -0.564 57.692 58.200 0.094 0.000 0.954 34 S CB 1.527 64.759 63.200 0.052 0.000 1.054 34 S HN 0.931 nan 8.310 nan 0.000 0.483 35 G N 1.194 110.021 108.800 0.046 0.000 3.371 35 G HA2 0.385 4.343 3.960 -0.004 0.000 0.248 35 G HA3 0.385 4.343 3.960 -0.004 0.000 0.248 35 G C 0.768 175.676 174.900 0.015 0.000 1.161 35 G CA 0.063 45.178 45.100 0.026 0.000 0.796 35 G HN 0.826 nan 8.290 nan 0.000 0.539 36 R N -0.937 119.573 120.500 0.016 0.000 3.141 36 R HA 0.631 4.969 4.340 -0.004 0.000 0.244 36 R C 2.174 178.480 176.300 0.010 0.000 1.161 36 R CA 0.991 57.096 56.100 0.008 0.000 1.091 36 R CB -1.484 28.820 30.300 0.006 0.000 0.957 36 R HN 0.346 nan 8.270 nan 0.000 0.512 37 T N -0.886 113.673 114.554 0.007 0.000 2.721 37 T HA 0.141 4.488 4.350 -0.004 0.000 0.268 37 T C 1.165 175.870 174.700 0.009 0.000 1.038 37 T CA 2.824 64.928 62.100 0.007 0.000 1.145 37 T CB -0.701 68.170 68.868 0.005 0.000 0.858 37 T HN 1.149 nan 8.240 nan 0.000 0.459 38 K N 1.187 121.595 120.400 0.013 0.000 2.259 38 K HA 0.609 4.927 4.320 -0.004 0.000 0.252 38 K C 0.697 177.316 176.600 0.031 0.000 0.936 38 K CA 0.059 56.357 56.287 0.018 0.000 0.810 38 K CB 0.755 33.265 32.500 0.016 0.000 1.143 38 K HN 0.160 nan 8.250 nan 0.000 0.427 39 T N -0.022 114.555 114.554 0.039 0.000 3.122 39 T HA 0.117 4.464 4.350 -0.004 0.000 0.250 39 T C 0.735 175.507 174.700 0.120 0.000 1.067 39 T CA 0.061 62.198 62.100 0.062 0.000 0.966 39 T CB 0.116 69.003 68.868 0.033 0.000 1.002 39 T HN 0.532 nan 8.240 nan 0.000 0.542 40 S N 1.220 116.975 115.700 0.092 0.000 2.579 40 S HA 0.536 5.003 4.470 -0.004 0.000 0.275 40 S C 0.903 175.557 174.600 0.090 0.000 1.345 40 S CA -0.549 57.709 58.200 0.097 0.000 1.031 40 S CB 0.708 63.929 63.200 0.036 0.000 0.892 40 S HN 0.583 nan 8.310 nan 0.000 0.529 41 G N 0.004 108.811 108.800 0.010 0.000 2.597 41 G HA2 0.781 4.738 3.960 -0.004 0.000 0.317 41 G HA3 0.781 4.738 3.960 -0.004 0.000 0.317 41 G C -1.065 173.691 174.900 -0.241 0.000 1.230 41 G CA -0.376 44.541 45.100 -0.304 0.000 0.996 41 G HN 0.942 nan 8.290 nan 0.000 0.490 42 A N -1.118 121.532 122.820 -0.283 0.000 2.593 42 A HA 0.698 5.015 4.320 -0.004 0.000 0.290 42 A C -1.022 176.483 177.584 -0.132 0.000 1.126 42 A CA -0.489 51.458 52.037 -0.151 0.000 0.695 42 A CB 1.303 20.249 19.000 -0.090 0.000 1.290 42 A HN 1.101 nan 8.150 nan 0.000 0.414 43 V N 1.597 121.473 119.914 -0.064 0.000 2.470 43 V HA 0.406 4.523 4.120 -0.004 0.000 0.276 43 V C 1.284 177.364 176.094 -0.023 0.000 1.040 43 V CA 0.784 63.064 62.300 -0.032 0.000 1.008 43 V CB 0.473 32.285 31.823 -0.018 0.000 0.990 43 V HN 1.206 nan 8.190 nan 0.000 0.477 44 A N 4.645 127.469 122.820 0.006 0.000 1.871 44 A HA 0.269 4.586 4.320 -0.004 0.000 0.211 44 A C 0.990 178.580 177.584 0.009 0.000 1.207 44 A CA 0.767 52.837 52.037 0.055 0.000 0.620 44 A CB 0.219 19.323 19.000 0.174 0.000 0.860 44 A HN 0.683 nan 8.150 nan 0.000 0.450 45 T N -0.655 113.904 114.554 0.009 0.000 2.993 45 T HA 0.623 4.970 4.350 -0.004 0.000 0.312 45 T C -0.923 173.744 174.700 -0.055 0.000 1.115 45 T CA 0.146 62.220 62.100 -0.044 0.000 1.027 45 T CB 1.671 70.507 68.868 -0.052 0.000 1.116 45 T HN 0.688 nan 8.240 nan 0.000 0.464 46 A N 3.298 126.057 122.820 -0.102 0.000 2.342 46 A HA 0.767 5.084 4.320 -0.004 0.000 0.323 46 A C 0.293 177.748 177.584 -0.214 0.000 1.125 46 A CA -0.940 51.003 52.037 -0.156 0.000 0.785 46 A CB 0.630 19.523 19.000 -0.179 0.000 1.221 46 A HN 0.854 nan 8.150 nan 0.000 0.463 47 N N 0.907 119.469 118.700 -0.230 0.000 2.263 47 N HA 0.013 4.750 4.740 -0.004 0.000 0.239 47 N C 0.281 175.506 175.510 -0.476 0.000 1.317 47 N CA 0.339 53.116 53.050 -0.455 0.000 0.909 47 N CB -0.091 38.217 38.487 -0.299 0.000 1.171 47 N HN 0.583 nan 8.380 nan 0.000 0.492 48 Y N -1.085 118.848 120.300 -0.613 0.000 2.439 48 Y HA -0.044 4.503 4.550 -0.004 0.000 0.292 48 Y C 1.840 177.614 175.900 -0.209 0.000 1.130 48 Y CA 0.990 58.879 58.100 -0.353 0.000 1.254 48 Y CB 0.124 38.396 38.460 -0.314 0.000 1.000 48 Y HN 0.586 nan 8.280 nan 0.000 0.554 49 E N -0.080 120.073 120.200 -0.078 0.000 2.106 49 E HA -0.159 4.188 4.350 -0.004 0.000 0.192 49 E C 2.307 178.849 176.600 -0.098 0.000 0.984 49 E CA 1.131 57.493 56.400 -0.064 0.000 0.806 49 E CB -0.351 29.317 29.700 -0.053 0.000 0.750 49 E HN 0.413 nan 8.360 nan 0.000 0.458 50 A N 0.913 123.643 122.820 -0.151 0.000 1.898 50 A HA -0.144 4.174 4.320 -0.004 0.000 0.216 50 A C 2.012 179.502 177.584 -0.158 0.000 1.181 50 A CA 1.296 53.237 52.037 -0.159 0.000 0.620 50 A CB -0.313 18.566 19.000 -0.201 0.000 0.819 50 A HN 0.065 nan 8.150 nan 0.000 0.442 51 R N -0.492 119.871 120.500 -0.229 0.000 2.152 51 R HA -0.087 4.250 4.340 -0.004 0.000 0.232 51 R C 2.186 178.400 176.300 -0.144 0.000 1.117 51 R CA 1.405 57.358 56.100 -0.246 0.000 0.981 51 R CB -0.196 29.817 30.300 -0.477 0.000 0.870 51 R HN 0.499 nan 8.270 nan 0.000 0.451 52 K N 0.877 121.219 120.400 -0.097 0.000 2.217 52 K HA -0.038 4.280 4.320 -0.004 0.000 0.202 52 K C 1.425 178.002 176.600 -0.038 0.000 1.051 52 K CA 0.782 57.046 56.287 -0.040 0.000 0.952 52 K CB 0.192 32.686 32.500 -0.010 0.000 0.736 52 K HN 0.155 nan 8.250 nan 0.000 0.453 53 L N -0.448 120.745 121.223 -0.049 0.000 2.612 53 L HA 0.136 4.473 4.340 -0.004 0.000 0.230 53 L C 0.987 177.837 176.870 -0.034 0.000 1.140 53 L CA 0.478 55.297 54.840 -0.034 0.000 0.896 53 L CB 0.589 42.629 42.059 -0.032 0.000 1.065 53 L HN 0.470 nan 8.230 nan 0.000 0.447 54 G N -0.665 108.106 108.800 -0.048 0.000 2.179 54 G HA2 -0.227 3.730 3.960 -0.004 0.000 0.220 54 G HA3 -0.227 3.730 3.960 -0.004 0.000 0.220 54 G C 0.224 175.093 174.900 -0.051 0.000 0.990 54 G CA -0.152 44.922 45.100 -0.043 0.000 0.646 54 G HN 0.035 nan 8.290 nan 0.000 0.517 55 V N 1.283 121.159 119.914 -0.064 0.000 2.521 55 V HA 0.473 4.591 4.120 -0.004 0.000 0.286 55 V C 0.624 176.664 176.094 -0.089 0.000 1.034 55 V CA 0.493 62.756 62.300 -0.062 0.000 1.045 55 V CB 1.166 32.949 31.823 -0.067 0.000 0.974 55 V HN 0.377 nan 8.190 nan 0.000 0.480 56 K N 2.794 123.153 120.400 -0.068 0.000 2.395 56 K HA 0.784 5.102 4.320 -0.004 0.000 0.247 56 K C -0.216 176.346 176.600 -0.063 0.000 0.973 56 K CA -0.684 55.557 56.287 -0.077 0.000 0.828 56 K CB 2.098 34.561 32.500 -0.062 0.000 1.272 56 K HN 0.764 nan 8.250 nan 0.000 0.439 57 A N 0.473 123.252 122.820 -0.068 0.000 2.498 57 A HA 0.427 4.745 4.320 -0.004 0.000 0.239 57 A C 1.177 178.737 177.584 -0.040 0.000 1.068 57 A CA 1.120 53.124 52.037 -0.054 0.000 0.766 57 A CB -0.751 18.212 19.000 -0.061 0.000 1.003 57 A HN 0.940 nan 8.150 nan 0.000 0.497 58 G N 0.695 109.475 108.800 -0.034 0.000 2.253 58 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.251 58 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.251 58 G C 0.506 175.387 174.900 -0.031 0.000 0.998 58 G CA 0.503 45.586 45.100 -0.029 0.000 0.621 58 G HN 1.215 nan 8.290 nan 0.000 0.524 59 M N 2.669 122.251 119.600 -0.031 0.000 2.269 59 M HA 0.373 4.850 4.480 -0.004 0.000 0.350 59 M C -1.923 174.358 176.300 -0.032 0.000 1.429 59 M CA -1.128 54.156 55.300 -0.027 0.000 1.063 59 M CB 0.477 33.063 32.600 -0.023 0.000 1.841 59 M HN -0.002 nan 8.290 nan 0.000 0.455 60 P HA -0.033 nan 4.420 nan 0.000 0.265 60 P C 0.351 177.622 177.300 -0.049 0.000 1.193 60 P CA 0.056 63.130 63.100 -0.044 0.000 0.765 60 P CB 0.446 32.125 31.700 -0.034 0.000 0.823 61 I N 4.110 124.635 120.570 -0.075 0.000 2.208 61 I HA -0.272 3.896 4.170 -0.004 0.000 0.245 61 I C 1.830 177.880 176.117 -0.111 0.000 1.097 61 I CA 1.548 62.792 61.300 -0.093 0.000 1.363 61 I CB -0.520 37.395 38.000 -0.142 0.000 1.051 61 I HN 0.341 nan 8.210 nan 0.000 0.413 62 I N -0.011 120.506 120.570 -0.089 0.000 2.194 62 I HA -0.374 3.793 4.170 -0.004 0.000 0.246 62 I C 2.516 178.596 176.117 -0.063 0.000 1.093 62 I CA 1.794 63.046 61.300 -0.081 0.000 1.355 62 I CB -0.829 37.140 38.000 -0.051 0.000 1.046 62 I HN 0.194 nan 8.210 nan 0.000 0.413 63 K N 1.329 121.704 120.400 -0.042 0.000 2.097 63 K HA -0.129 4.188 4.320 -0.004 0.000 0.205 63 K C 2.288 178.881 176.600 -0.010 0.000 1.050 63 K CA 1.285 57.557 56.287 -0.025 0.000 0.938 63 K CB -0.114 32.374 32.500 -0.020 0.000 0.718 63 K HN 0.332 nan 8.250 nan 0.000 0.442 64 A N 1.126 123.947 122.820 0.002 0.000 1.933 64 A HA -0.158 4.159 4.320 -0.004 0.000 0.218 64 A C 2.067 179.710 177.584 0.099 0.000 1.175 64 A CA 1.552 53.627 52.037 0.063 0.000 0.628 64 A CB -0.425 18.657 19.000 0.137 0.000 0.814 64 A HN 0.330 nan 8.150 nan 0.000 0.444 65 M N -0.853 118.747 119.600 -0.001 0.000 2.229 65 M HA -0.168 4.309 4.480 -0.004 0.000 0.264 65 M C 2.220 178.526 176.300 0.009 0.000 1.063 65 M CA 1.002 56.288 55.300 -0.023 0.000 1.114 65 M CB -0.337 32.138 32.600 -0.208 0.000 1.387 65 M HN 0.332 nan 8.290 nan 0.000 0.420 66 Q N 0.572 120.368 119.800 -0.006 0.000 2.096 66 Q HA -0.153 4.184 4.340 -0.004 0.000 0.204 66 Q C 1.950 177.957 176.000 0.012 0.000 0.982 66 Q CA 1.696 57.498 55.803 -0.001 0.000 0.850 66 Q CB -0.642 28.091 28.738 -0.008 0.000 0.901 66 Q HN 0.792 nan 8.270 nan 0.000 0.422 67 I N -4.340 116.243 120.570 0.020 0.000 3.462 67 I HA 0.370 4.538 4.170 -0.004 0.000 0.290 67 I C 0.723 176.858 176.117 0.029 0.000 1.236 67 I CA 0.410 61.721 61.300 0.018 0.000 1.418 67 I CB 0.294 38.298 38.000 0.007 0.000 1.102 67 I HN -0.089 nan 8.210 nan 0.000 0.441 68 A N 2.119 124.977 122.820 0.064 0.000 3.105 68 A HA 0.588 4.905 4.320 -0.004 0.000 0.336 68 A C -1.997 175.673 177.584 0.143 0.000 1.042 68 A CA -1.072 51.012 52.037 0.078 0.000 0.851 68 A CB -0.232 18.800 19.000 0.054 0.000 1.068 68 A HN 0.092 nan 8.150 nan 0.000 0.477 69 P HA -0.134 nan 4.420 nan 0.000 0.220 69 P C 1.514 178.881 177.300 0.113 0.000 1.148 69 P CA 1.780 64.939 63.100 0.099 0.000 0.803 69 P CB 0.192 31.922 31.700 0.050 0.000 0.782 70 S N -1.771 113.971 115.700 0.070 0.000 2.603 70 S HA 0.292 4.759 4.470 -0.004 0.000 0.220 70 S C 1.063 175.674 174.600 0.018 0.000 0.967 70 S CA -0.155 58.071 58.200 0.044 0.000 0.920 70 S CB -0.794 62.418 63.200 0.020 0.000 0.773 70 S HN 0.098 nan 8.310 nan 0.000 0.529 71 A N 1.294 124.115 122.820 0.002 0.000 2.304 71 A HA 0.674 4.992 4.320 -0.004 0.000 0.271 71 A C -0.071 177.367 177.584 -0.242 0.000 1.091 71 A CA -0.663 51.250 52.037 -0.207 0.000 0.812 71 A CB 0.063 18.791 19.000 -0.454 0.000 1.056 71 A HN 0.463 nan 8.150 nan 0.000 0.489 72 I N 0.775 121.129 120.570 -0.360 0.000 2.331 72 I HA 0.249 4.416 4.170 -0.004 0.000 0.292 72 I C -1.195 174.641 176.117 -0.467 0.000 0.998 72 I CA 0.048 61.184 61.300 -0.273 0.000 1.267 72 I CB 0.850 38.684 38.000 -0.278 0.000 1.386 72 I HN 0.539 nan 8.210 nan 0.000 0.476 73 Y N 6.119 126.373 120.300 -0.076 0.000 2.342 73 Y HA 0.512 5.059 4.550 -0.005 0.000 0.338 73 Y C 0.069 175.961 175.900 -0.013 0.000 0.965 73 Y CA -0.868 57.205 58.100 -0.044 0.000 1.159 73 Y CB 1.434 39.893 38.460 -0.002 0.000 1.157 73 Y HN 0.301 nan 8.280 nan 0.000 0.486 74 V N 2.087 122.045 119.914 0.074 0.000 2.864 74 V HA 0.784 4.902 4.120 -0.004 0.000 0.314 74 V C -2.781 173.406 176.094 0.154 0.000 1.073 74 V CA -3.083 59.272 62.300 0.090 0.000 0.956 74 V CB 2.081 33.916 31.823 0.020 0.000 1.023 74 V HN 0.443 nan 8.190 nan 0.000 0.435 75 P HA 0.276 nan 4.420 nan 0.000 0.276 75 P C -0.493 176.904 177.300 0.161 0.000 1.244 75 P CA -0.550 62.681 63.100 0.218 0.000 0.801 75 P CB 0.890 32.683 31.700 0.155 0.000 1.006 76 M N 2.600 122.301 119.600 0.169 0.000 2.217 76 M HA 0.134 4.611 4.480 -0.004 0.000 0.354 76 M C 0.364 176.675 176.300 0.018 0.000 1.225 76 M CA 0.250 55.645 55.300 0.158 0.000 1.137 76 M CB 0.255 32.941 32.600 0.144 0.000 1.576 76 M HN 0.216 nan 8.290 nan 0.000 0.461 77 R N 3.938 124.323 120.500 -0.192 0.000 2.587 77 R HA 0.202 4.539 4.340 -0.004 0.000 0.283 77 R C 0.632 176.384 176.300 -0.914 0.000 1.472 77 R CA -0.629 55.176 56.100 -0.491 0.000 1.578 77 R CB 0.617 30.642 30.300 -0.459 0.000 1.130 77 R HN 0.696 nan 8.270 nan 0.000 0.602 78 K N 1.296 121.427 120.400 -0.448 0.000 2.034 78 K HA -0.154 4.163 4.320 -0.004 0.000 0.214 78 K C -0.959 175.479 176.600 -0.270 0.000 1.051 78 K CA 1.913 58.020 56.287 -0.301 0.000 0.931 78 K CB -0.657 31.794 32.500 -0.082 0.000 0.715 78 K HN 0.221 nan 8.250 nan 0.000 0.446 79 P HA -0.141 nan 4.420 nan 0.000 0.217 79 P C 1.477 178.720 177.300 -0.095 0.000 1.148 79 P CA 1.252 64.297 63.100 -0.092 0.000 0.828 79 P CB -0.044 31.611 31.700 -0.076 0.000 0.783 80 I N -2.489 117.922 120.570 -0.265 0.000 2.193 80 I HA -0.237 3.930 4.170 -0.004 0.000 0.240 80 I C 2.270 178.398 176.117 0.017 0.000 1.084 80 I CA 1.354 62.565 61.300 -0.147 0.000 1.365 80 I CB -0.881 36.955 38.000 -0.273 0.000 1.064 80 I HN -0.035 nan 8.210 nan 0.000 0.410 81 Y N 1.159 121.415 120.300 -0.074 0.000 2.193 81 Y HA -0.271 4.276 4.550 -0.004 0.000 0.285 81 Y C 2.580 178.666 175.900 0.310 0.000 1.166 81 Y CA 0.899 58.953 58.100 -0.077 0.000 1.181 81 Y CB -0.534 37.728 38.460 -0.330 0.000 0.976 81 Y HN 0.198 nan 8.280 nan 0.000 0.520 82 E N 0.462 120.866 120.200 0.340 0.000 2.077 82 E HA -0.219 4.129 4.350 -0.004 0.000 0.193 82 E C 2.446 179.231 176.600 0.308 0.000 0.989 82 E CA 0.909 57.504 56.400 0.325 0.000 0.800 82 E CB -0.236 29.588 29.700 0.207 0.000 0.746 82 E HN 0.485 nan 8.360 nan 0.000 0.452 83 A N 0.631 123.604 122.820 0.255 0.000 1.877 83 A HA -0.192 4.125 4.320 -0.004 0.000 0.216 83 A C 1.913 179.638 177.584 0.236 0.000 1.186 83 A CA 1.212 53.368 52.037 0.198 0.000 0.620 83 A CB -0.835 18.247 19.000 0.138 0.000 0.822 83 A HN 0.192 nan 8.150 nan 0.000 0.443 84 F N 0.326 120.391 119.950 0.192 0.000 2.065 84 F HA -0.206 4.318 4.527 -0.004 0.000 0.298 84 F C 3.067 179.039 175.800 0.287 0.000 1.112 84 F CA 1.884 60.029 58.000 0.242 0.000 1.212 84 F CB -0.660 38.538 39.000 0.330 0.000 0.975 84 F HN 0.272 nan 8.300 nan 0.000 0.476 85 S N 0.057 116.155 115.700 0.663 0.000 2.359 85 S HA -0.236 4.232 4.470 -0.004 0.000 0.224 85 S C 2.148 176.921 174.600 0.289 0.000 1.035 85 S CA 1.730 60.218 58.200 0.481 0.000 1.018 85 S CB -0.497 63.004 63.200 0.502 0.000 0.876 85 S HN 0.367 nan 8.310 nan 0.000 0.448 86 N N 1.047 119.892 118.700 0.242 0.000 2.061 86 N HA -0.126 4.612 4.740 -0.004 0.000 0.193 86 N C 1.970 177.539 175.510 0.098 0.000 1.030 86 N CA 1.407 54.550 53.050 0.154 0.000 0.856 86 N CB -0.470 38.093 38.487 0.127 0.000 1.023 86 N HN 0.440 nan 8.380 nan 0.000 0.424 87 R N 0.454 120.992 120.500 0.064 0.000 2.073 87 R HA 0.056 4.393 4.340 -0.004 0.000 0.234 87 R C 2.383 178.683 176.300 0.000 0.000 1.134 87 R CA 0.958 57.056 56.100 -0.005 0.000 0.952 87 R CB -0.255 29.988 30.300 -0.096 0.000 0.850 87 R HN 0.223 nan 8.270 nan 0.000 0.433 88 I N 0.026 120.598 120.570 0.002 0.000 2.315 88 I HA -0.279 3.889 4.170 -0.004 0.000 0.248 88 I C 2.027 178.181 176.117 0.061 0.000 1.117 88 I CA 0.864 62.143 61.300 -0.035 0.000 1.404 88 I CB -0.129 37.724 38.000 -0.245 0.000 1.071 88 I HN 0.178 nan 8.210 nan 0.000 0.419 89 M N 0.231 119.907 119.600 0.126 0.000 2.108 89 M HA -0.213 4.264 4.480 -0.004 0.000 0.261 89 M C 1.942 178.293 176.300 0.085 0.000 1.066 89 M CA 1.881 57.257 55.300 0.126 0.000 1.107 89 M CB -1.734 30.943 32.600 0.129 0.000 1.356 89 M HN 0.312 nan 8.290 nan 0.000 0.406 90 N N 0.238 118.977 118.700 0.066 0.000 2.166 90 N HA -0.106 4.631 4.740 -0.004 0.000 0.186 90 N C 1.799 177.340 175.510 0.053 0.000 1.019 90 N CA 0.926 54.005 53.050 0.048 0.000 0.856 90 N CB -0.158 38.347 38.487 0.030 0.000 0.993 90 N HN 0.280 nan 8.380 nan 0.000 0.426 91 L N 0.619 121.875 121.223 0.056 0.000 2.083 91 L HA -0.146 4.192 4.340 -0.004 0.000 0.209 91 L C 2.004 178.984 176.870 0.184 0.000 1.083 91 L CA 0.918 55.810 54.840 0.088 0.000 0.752 91 L CB -0.456 41.634 42.059 0.051 0.000 0.899 91 L HN 0.251 nan 8.230 nan 0.000 0.433 92 L N -0.526 120.779 121.223 0.137 0.000 2.141 92 L HA -0.210 4.127 4.340 -0.004 0.000 0.209 92 L C 2.362 179.326 176.870 0.156 0.000 1.094 92 L CA 1.119 56.052 54.840 0.154 0.000 0.763 92 L CB -0.784 41.327 42.059 0.085 0.000 0.908 92 L HN 0.445 nan 8.230 nan 0.000 0.437 93 N N 1.432 120.191 118.700 0.099 0.000 2.094 93 N HA -0.228 4.510 4.740 -0.004 0.000 0.191 93 N C 1.316 176.845 175.510 0.031 0.000 1.023 93 N CA 1.458 54.545 53.050 0.061 0.000 0.857 93 N CB 0.100 38.613 38.487 0.043 0.000 1.013 93 N HN 0.460 nan 8.380 nan 0.000 0.426 94 K N -0.934 119.460 120.400 -0.010 0.000 2.522 94 K HA 0.016 4.334 4.320 -0.004 0.000 0.194 94 K C 0.232 176.669 176.600 -0.273 0.000 1.026 94 K CA 0.515 56.721 56.287 -0.136 0.000 1.119 94 K CB 0.144 32.530 32.500 -0.190 0.000 0.856 94 K HN 0.403 nan 8.250 nan 0.000 0.513 95 H N 0.157 119.229 119.070 0.003 0.000 2.893 95 H HA 0.340 4.893 4.556 -0.004 0.000 0.270 95 H C -0.171 175.158 175.328 0.002 0.000 1.095 95 H CA -0.089 55.958 56.048 -0.002 0.000 1.186 95 H CB 1.207 30.965 29.762 -0.007 0.000 1.562 95 H HN 0.268 nan 8.280 nan 0.000 0.536 96 A N 0.524 123.399 122.820 0.090 0.000 2.414 96 A HA 0.318 4.635 4.320 -0.004 0.000 0.306 96 A C 0.203 177.813 177.584 0.044 0.000 1.054 96 A CA -0.685 51.394 52.037 0.070 0.000 0.724 96 A CB 1.642 20.689 19.000 0.078 0.000 1.267 96 A HN -0.041 nan 8.150 nan 0.000 0.418 97 D N 0.771 121.195 120.400 0.040 0.000 2.097 97 D HA -0.011 4.626 4.640 -0.004 0.000 0.197 97 D C 0.160 176.481 176.300 0.035 0.000 0.984 97 D CA 1.572 55.590 54.000 0.031 0.000 0.826 97 D CB 0.166 40.984 40.800 0.030 0.000 0.973 97 D HN 0.526 nan 8.370 nan 0.000 0.460 98 K N -0.253 120.174 120.400 0.046 0.000 2.468 98 K HA 0.579 4.896 4.320 -0.004 0.000 0.252 98 K C -1.104 175.537 176.600 0.068 0.000 0.932 98 K CA -0.561 55.755 56.287 0.049 0.000 0.794 98 K CB 3.144 35.669 32.500 0.043 0.000 1.241 98 K HN -0.092 nan 8.250 nan 0.000 0.428 99 I N 1.636 122.248 120.570 0.070 0.000 2.478 99 I HA 0.267 4.434 4.170 -0.004 0.000 0.287 99 I C -1.291 174.883 176.117 0.096 0.000 1.042 99 I CA -0.356 60.998 61.300 0.090 0.000 1.067 99 I CB 1.485 39.532 38.000 0.079 0.000 1.233 99 I HN 0.660 nan 8.210 nan 0.000 0.431 100 E N 7.011 127.293 120.200 0.137 0.000 2.145 100 E HA 0.432 4.779 4.350 -0.004 0.000 0.270 100 E C -1.620 175.083 176.600 0.173 0.000 0.906 100 E CA -0.720 55.764 56.400 0.140 0.000 0.761 100 E CB 1.761 31.543 29.700 0.135 0.000 1.116 100 E HN 0.487 nan 8.360 nan 0.000 0.408 101 V N 4.644 124.629 119.914 0.118 0.000 2.385 101 V HA 0.264 4.381 4.120 -0.004 0.000 0.269 101 V C 0.864 177.021 176.094 0.104 0.000 1.043 101 V CA 0.226 62.581 62.300 0.091 0.000 0.906 101 V CB 0.738 32.601 31.823 0.068 0.000 0.995 101 V HN 0.901 nan 8.190 nan 0.000 0.467 102 A N 4.343 127.237 122.820 0.124 0.000 1.924 102 A HA 0.388 4.706 4.320 -0.004 0.000 0.211 102 A C 1.082 178.703 177.584 0.062 0.000 1.198 102 A CA 0.971 53.097 52.037 0.147 0.000 0.657 102 A CB 0.145 19.326 19.000 0.301 0.000 0.852 102 A HN 0.966 nan 8.150 nan 0.000 0.454 103 S N -2.683 113.017 115.700 -0.001 0.000 2.727 103 S HA 0.427 4.894 4.470 -0.004 0.000 0.278 103 S C 0.609 175.169 174.600 -0.065 0.000 1.186 103 S CA 0.097 58.285 58.200 -0.021 0.000 0.836 103 S CB 0.115 63.301 63.200 -0.023 0.000 1.186 103 S HN 0.383 nan 8.310 nan 0.000 0.499 104 I N 1.160 121.731 120.570 0.001 0.000 2.399 104 I HA -0.189 3.978 4.170 -0.004 0.000 0.254 104 I C 1.054 177.061 176.117 -0.182 0.000 1.146 104 I CA 2.442 63.782 61.300 0.066 0.000 1.412 104 I CB -0.113 38.064 38.000 0.295 0.000 1.076 104 I HN 0.828 nan 8.210 nan 0.000 0.432 105 D N -0.977 119.148 120.400 -0.458 0.000 2.527 105 D HA 0.096 4.734 4.640 -0.004 0.000 0.224 105 D C -0.112 175.374 176.300 -1.355 0.000 1.217 105 D CA -0.147 53.144 54.000 -1.182 0.000 0.819 105 D CB 0.063 40.412 40.800 -0.752 0.000 1.061 105 D HN 0.357 nan 8.370 nan 0.000 0.515 106 E N 0.350 120.088 120.200 -0.771 0.000 2.246 106 E HA 0.691 5.038 4.350 -0.004 0.000 0.266 106 E C -1.247 175.102 176.600 -0.418 0.000 0.880 106 E CA -0.995 55.033 56.400 -0.621 0.000 0.762 106 E CB 2.438 32.025 29.700 -0.187 0.000 1.180 106 E HN 0.224 nan 8.360 nan 0.000 0.416 107 A N 2.765 125.269 122.820 -0.526 0.000 2.435 107 A HA 0.686 5.003 4.320 -0.004 0.000 0.304 107 A C -1.801 175.666 177.584 -0.196 0.000 1.064 107 A CA -0.592 51.322 52.037 -0.205 0.000 0.727 107 A CB 0.870 19.790 19.000 -0.134 0.000 1.284 107 A HN 0.555 nan 8.150 nan 0.000 0.415 108 Y N 0.525 120.899 120.300 0.122 0.000 2.352 108 Y HA 0.612 5.159 4.550 -0.005 0.000 0.339 108 Y C -0.504 175.452 175.900 0.093 0.000 0.992 108 Y CA -0.536 57.674 58.100 0.183 0.000 1.100 108 Y CB 1.845 40.420 38.460 0.191 0.000 1.192 108 Y HN 0.468 nan 8.280 nan 0.000 0.458 109 L N 3.688 125.042 121.223 0.218 0.000 2.333 109 L HA 0.336 4.674 4.340 -0.004 0.000 0.280 109 L C -0.444 176.504 176.870 0.129 0.000 1.004 109 L CA -0.613 54.309 54.840 0.137 0.000 0.820 109 L CB 1.475 43.582 42.059 0.080 0.000 1.247 109 L HN 0.568 nan 8.230 nan 0.000 0.416 110 D N 2.157 122.620 120.400 0.104 0.000 2.313 110 D HA 0.254 4.891 4.640 -0.004 0.000 0.239 110 D C 0.411 176.746 176.300 0.058 0.000 1.142 110 D CA 0.011 54.059 54.000 0.079 0.000 0.847 110 D CB 1.782 42.621 40.800 0.065 0.000 1.082 110 D HN 0.386 nan 8.370 nan 0.000 0.480 111 V N 1.176 121.117 119.914 0.045 0.000 3.276 111 V HA 0.120 4.237 4.120 -0.004 0.000 0.319 111 V C 1.579 177.687 176.094 0.022 0.000 1.427 111 V CA -0.179 62.139 62.300 0.029 0.000 1.102 111 V CB 0.124 31.953 31.823 0.011 0.000 1.020 111 V HN 0.372 nan 8.190 nan 0.000 0.456 112 T N 1.312 115.885 114.554 0.033 0.000 2.652 112 T HA -0.182 4.165 4.350 -0.004 0.000 0.267 112 T C 1.832 176.550 174.700 0.030 0.000 1.039 112 T CA 2.420 64.543 62.100 0.037 0.000 1.153 112 T CB -0.422 68.474 68.868 0.047 0.000 0.863 112 T HN 0.552 nan 8.240 nan 0.000 0.428 113 N N 0.508 119.224 118.700 0.026 0.000 2.244 113 N HA -0.034 4.703 4.740 -0.004 0.000 0.183 113 N C 1.921 177.442 175.510 0.017 0.000 1.016 113 N CA 0.828 53.890 53.050 0.021 0.000 0.866 113 N CB -0.133 38.365 38.487 0.019 0.000 0.980 113 N HN 0.234 nan 8.380 nan 0.000 0.430 114 K N 1.049 121.460 120.400 0.018 0.000 2.002 114 K HA -0.070 4.247 4.320 -0.004 0.000 0.209 114 K C 1.639 178.247 176.600 0.013 0.000 1.048 114 K CA 0.922 57.218 56.287 0.016 0.000 0.930 114 K CB -0.276 32.238 32.500 0.024 0.000 0.714 114 K HN 0.127 nan 8.250 nan 0.000 0.438 115 V N -1.685 118.235 119.914 0.009 0.000 3.577 115 V HA 0.206 4.323 4.120 -0.004 0.000 0.294 115 V C -0.417 175.685 176.094 0.014 0.000 1.317 115 V CA 0.128 62.430 62.300 0.004 0.000 1.169 115 V CB -0.964 30.848 31.823 -0.019 0.000 1.011 115 V HN 0.422 nan 8.190 nan 0.000 0.426 116 E N 0.796 121.007 120.200 0.018 0.000 2.360 116 E HA -0.265 4.082 4.350 -0.004 0.000 0.238 116 E C 1.351 177.970 176.600 0.032 0.000 1.186 116 E CA 0.503 56.916 56.400 0.022 0.000 0.719 116 E CB -1.596 28.115 29.700 0.019 0.000 1.236 116 E HN 1.353 nan 8.360 nan 0.000 0.386 117 G N 0.361 109.185 108.800 0.040 0.000 2.189 117 G HA2 -0.397 3.560 3.960 -0.004 0.000 0.267 117 G HA3 -0.397 3.560 3.960 -0.004 0.000 0.267 117 G C 0.101 175.051 174.900 0.084 0.000 0.975 117 G CA 0.339 45.475 45.100 0.060 0.000 0.644 117 G HN 0.427 nan 8.290 nan 0.000 0.537 118 N N 0.064 118.804 118.700 0.067 0.000 2.406 118 N HA 0.314 5.051 4.740 -0.004 0.000 0.251 118 N C 1.008 176.579 175.510 0.101 0.000 1.069 118 N CA -0.404 52.697 53.050 0.085 0.000 0.947 118 N CB 0.244 38.763 38.487 0.052 0.000 1.111 118 N HN 0.092 nan 8.380 nan 0.000 0.497 119 F N 3.578 123.535 119.950 0.011 0.000 2.269 119 F HA -0.076 4.448 4.527 -0.005 0.000 0.301 119 F C 1.928 177.733 175.800 0.009 0.000 1.082 119 F CA 1.162 59.168 58.000 0.010 0.000 1.360 119 F CB 0.477 39.481 39.000 0.007 0.000 1.041 119 F HN 0.544 nan 8.300 nan 0.000 0.512 120 E N 0.262 120.539 120.200 0.128 0.000 2.046 120 E HA -0.192 4.155 4.350 -0.004 0.000 0.190 120 E C 1.791 178.375 176.600 -0.026 0.000 0.982 120 E CA 1.482 57.916 56.400 0.058 0.000 0.800 120 E CB -0.867 28.878 29.700 0.075 0.000 0.756 120 E HN 0.586 nan 8.360 nan 0.000 0.449 121 N N 0.507 119.195 118.700 -0.020 0.000 2.272 121 N HA -0.127 4.610 4.740 -0.004 0.000 0.185 121 N C 1.927 177.389 175.510 -0.081 0.000 1.014 121 N CA 0.799 53.828 53.050 -0.035 0.000 0.870 121 N CB -0.227 38.253 38.487 -0.013 0.000 0.975 121 N HN 0.159 nan 8.380 nan 0.000 0.433 122 G N 1.404 110.111 108.800 -0.156 0.000 2.421 122 G HA2 -0.196 3.761 3.960 -0.004 0.000 0.216 122 G HA3 -0.196 3.761 3.960 -0.004 0.000 0.216 122 G C 1.461 176.214 174.900 -0.244 0.000 1.171 122 G CA 0.508 45.459 45.100 -0.248 0.000 0.775 122 G HN 0.208 nan 8.290 nan 0.000 0.543 123 I N 0.330 120.749 120.570 -0.253 0.000 2.226 123 I HA -0.110 4.057 4.170 -0.004 0.000 0.245 123 I C 2.646 178.707 176.117 -0.094 0.000 1.100 123 I CA 1.354 62.559 61.300 -0.159 0.000 1.374 123 I CB -0.165 37.779 38.000 -0.093 0.000 1.057 123 I HN 0.155 nan 8.210 nan 0.000 0.413 124 E N 1.096 121.253 120.200 -0.072 0.000 2.085 124 E HA -0.261 4.086 4.350 -0.004 0.000 0.194 124 E C 2.003 178.571 176.600 -0.053 0.000 0.994 124 E CA 1.322 57.694 56.400 -0.047 0.000 0.801 124 E CB -0.255 29.427 29.700 -0.029 0.000 0.743 124 E HN 0.294 nan 8.360 nan 0.000 0.453 125 L N 0.091 121.276 121.223 -0.062 0.000 2.046 125 L HA -0.053 4.284 4.340 -0.004 0.000 0.208 125 L C 2.156 178.968 176.870 -0.097 0.000 1.077 125 L CA 2.193 56.998 54.840 -0.059 0.000 0.747 125 L CB -1.026 41.008 42.059 -0.042 0.000 0.896 125 L HN 0.187 nan 8.230 nan 0.000 0.432 126 A N -0.528 122.231 122.820 -0.101 0.000 1.908 126 A HA -0.247 4.070 4.320 -0.004 0.000 0.218 126 A C 2.451 179.978 177.584 -0.094 0.000 1.181 126 A CA 1.885 53.860 52.037 -0.103 0.000 0.627 126 A CB -0.596 18.349 19.000 -0.092 0.000 0.818 126 A HN 0.484 nan 8.150 nan 0.000 0.445 127 R N -0.657 119.798 120.500 -0.075 0.000 2.091 127 R HA -0.161 4.176 4.340 -0.004 0.000 0.238 127 R C 2.403 178.661 176.300 -0.071 0.000 1.136 127 R CA 1.759 57.823 56.100 -0.060 0.000 0.959 127 R CB -0.290 29.985 30.300 -0.042 0.000 0.856 127 R HN 0.610 nan 8.270 nan 0.000 0.437 128 K N 0.850 121.202 120.400 -0.079 0.000 2.026 128 K HA -0.142 4.176 4.320 -0.004 0.000 0.208 128 K C 2.074 178.582 176.600 -0.152 0.000 1.048 128 K CA 1.338 57.572 56.287 -0.088 0.000 0.929 128 K CB -0.084 32.379 32.500 -0.062 0.000 0.713 128 K HN 0.091 nan 8.250 nan 0.000 0.439 129 I N 1.269 121.701 120.570 -0.230 0.000 2.127 129 I HA -0.331 3.837 4.170 -0.004 0.000 0.241 129 I C 2.426 178.443 176.117 -0.166 0.000 1.075 129 I CA 1.286 62.412 61.300 -0.290 0.000 1.334 129 I CB -0.222 37.608 38.000 -0.284 0.000 1.040 129 I HN 0.161 nan 8.210 nan 0.000 0.405 130 K N 0.281 120.610 120.400 -0.119 0.000 2.015 130 K HA -0.280 4.037 4.320 -0.004 0.000 0.216 130 K C 2.122 178.678 176.600 -0.073 0.000 1.052 130 K CA 1.648 57.886 56.287 -0.083 0.000 0.937 130 K CB -0.529 31.933 32.500 -0.064 0.000 0.719 130 K HN 0.396 nan 8.250 nan 0.000 0.446 131 Q N 0.696 120.456 119.800 -0.067 0.000 2.135 131 Q HA -0.190 4.147 4.340 -0.004 0.000 0.204 131 Q C 2.041 178.013 176.000 -0.047 0.000 0.981 131 Q CA 1.425 57.200 55.803 -0.048 0.000 0.856 131 Q CB 0.055 28.770 28.738 -0.039 0.000 0.902 131 Q HN 0.383 nan 8.270 nan 0.000 0.425 132 E N -0.039 120.123 120.200 -0.063 0.000 2.046 132 E HA -0.131 4.216 4.350 -0.004 0.000 0.190 132 E C 2.130 178.699 176.600 -0.050 0.000 0.982 132 E CA 0.584 56.956 56.400 -0.046 0.000 0.800 132 E CB -0.046 29.628 29.700 -0.043 0.000 0.756 132 E HN 0.348 nan 8.360 nan 0.000 0.449 133 I N 1.032 121.557 120.570 -0.075 0.000 2.286 133 I HA -0.266 3.901 4.170 -0.004 0.000 0.248 133 I C 2.584 178.661 176.117 -0.067 0.000 1.115 133 I CA 0.500 61.747 61.300 -0.087 0.000 1.392 133 I CB -0.198 37.726 38.000 -0.127 0.000 1.065 133 I HN 0.232 nan 8.210 nan 0.000 0.418 134 L N 0.844 122.035 121.223 -0.054 0.000 2.017 134 L HA -0.217 4.121 4.340 -0.004 0.000 0.208 134 L C 2.454 179.312 176.870 -0.020 0.000 1.073 134 L CA 1.925 56.745 54.840 -0.032 0.000 0.745 134 L CB -0.617 41.425 42.059 -0.028 0.000 0.894 134 L HN 0.207 nan 8.230 nan 0.000 0.432 135 E N -0.841 119.346 120.200 -0.022 0.000 2.072 135 E HA -0.258 4.089 4.350 -0.004 0.000 0.191 135 E C 2.037 178.626 176.600 -0.017 0.000 0.985 135 E CA 1.109 57.499 56.400 -0.015 0.000 0.801 135 E CB 0.124 29.815 29.700 -0.014 0.000 0.750 135 E HN 0.337 nan 8.360 nan 0.000 0.452 136 K N 0.200 120.585 120.400 -0.026 0.000 2.044 136 K HA -0.028 4.289 4.320 -0.004 0.000 0.204 136 K C 1.674 178.247 176.600 -0.045 0.000 1.049 136 K CA 1.102 57.368 56.287 -0.035 0.000 0.945 136 K CB 0.303 32.779 32.500 -0.039 0.000 0.724 136 K HN -0.017 nan 8.250 nan 0.000 0.440 137 E N -0.129 120.048 120.200 -0.039 0.000 2.526 137 E HA 0.108 4.455 4.350 -0.004 0.000 0.208 137 E C -0.469 176.173 176.600 0.070 0.000 0.997 137 E CA 0.053 56.441 56.400 -0.020 0.000 0.961 137 E CB 0.762 30.439 29.700 -0.039 0.000 1.030 137 E HN 0.140 nan 8.360 nan 0.000 0.483 138 K N 0.714 121.135 120.400 0.035 0.000 3.088 138 K HA -0.159 4.158 4.320 -0.004 0.000 0.273 138 K C -0.235 176.395 176.600 0.050 0.000 1.111 138 K CA 0.451 56.766 56.287 0.045 0.000 0.803 138 K CB -0.778 31.760 32.500 0.063 0.000 1.226 138 K HN 0.092 nan 8.250 nan 0.000 0.485 139 I N 1.512 122.098 120.570 0.026 0.000 2.377 139 I HA 0.111 4.279 4.170 -0.004 0.000 0.293 139 I C 1.101 177.186 176.117 -0.054 0.000 0.987 139 I CA -0.237 61.057 61.300 -0.011 0.000 1.185 139 I CB 1.474 39.471 38.000 -0.006 0.000 1.341 139 I HN 0.097 nan 8.210 nan 0.000 0.455 140 T N 4.581 119.103 114.554 -0.053 0.000 2.845 140 T HA 0.677 5.025 4.350 -0.004 0.000 0.288 140 T C -0.121 174.557 174.700 -0.038 0.000 0.980 140 T CA -0.569 61.506 62.100 -0.041 0.000 1.071 140 T CB 1.489 70.348 68.868 -0.015 0.000 0.941 140 T HN 0.437 nan 8.240 nan 0.000 0.487 141 V N 0.403 120.303 119.914 -0.024 0.000 3.113 141 V HA 0.870 4.988 4.120 -0.004 0.000 0.316 141 V C -0.243 175.849 176.094 -0.004 0.000 1.125 141 V CA -0.917 61.391 62.300 0.013 0.000 1.026 141 V CB 1.785 33.634 31.823 0.042 0.000 1.080 141 V HN 0.985 nan 8.190 nan 0.000 0.444 142 T N 2.403 116.952 114.554 -0.008 0.000 2.779 142 T HA 0.684 5.032 4.350 -0.004 0.000 0.280 142 T C -0.249 174.419 174.700 -0.053 0.000 0.987 142 T CA -0.231 61.861 62.100 -0.013 0.000 0.966 142 T CB 1.220 70.102 68.868 0.023 0.000 0.933 142 T HN 1.352 nan 8.240 nan 0.000 0.442 143 V N 0.683 120.577 119.914 -0.033 0.000 2.919 143 V HA 1.070 5.187 4.120 -0.004 0.000 0.316 143 V C 0.011 176.124 176.094 0.032 0.000 1.077 143 V CA -0.868 61.408 62.300 -0.041 0.000 0.977 143 V CB 1.805 33.590 31.823 -0.062 0.000 1.039 143 V HN 0.963 nan 8.190 nan 0.000 0.441 144 G N 1.585 110.435 108.800 0.083 0.000 2.666 144 G HA2 0.619 4.576 3.960 -0.004 0.000 0.303 144 G HA3 0.619 4.576 3.960 -0.004 0.000 0.303 144 G C -1.338 173.612 174.900 0.083 0.000 1.412 144 G CA -0.593 44.568 45.100 0.101 0.000 0.979 144 G HN 1.039 nan 8.290 nan 0.000 0.507 145 V N 1.141 121.085 119.914 0.050 0.000 2.417 145 V HA 0.882 4.999 4.120 -0.004 0.000 0.291 145 V C 0.363 176.561 176.094 0.173 0.000 1.024 145 V CA -0.239 62.081 62.300 0.034 0.000 0.861 145 V CB 0.709 32.466 31.823 -0.110 0.000 0.985 145 V HN 1.289 nan 8.190 nan 0.000 0.436 146 A N 5.677 128.631 122.820 0.223 0.000 2.601 146 A HA 0.830 5.147 4.320 -0.004 0.000 0.291 146 A C -2.778 174.989 177.584 0.305 0.000 1.075 146 A CA -1.054 51.155 52.037 0.286 0.000 0.671 146 A CB 1.452 20.506 19.000 0.091 0.000 1.277 146 A HN 0.489 nan 8.150 nan 0.000 0.417 147 P HA -0.026 nan 4.420 nan 0.000 0.221 147 P C 0.066 177.454 177.300 0.145 0.000 1.150 147 P CA 1.767 64.972 63.100 0.176 0.000 0.800 147 P CB -0.013 31.730 31.700 0.071 0.000 0.787 148 N N -3.040 115.748 118.700 0.146 0.000 2.509 148 N HA 0.240 4.978 4.740 -0.004 0.000 0.280 148 N C 0.374 176.001 175.510 0.195 0.000 1.306 148 N CA -0.964 52.195 53.050 0.182 0.000 0.782 148 N CB 0.892 39.540 38.487 0.268 0.000 1.493 148 N HN -0.395 nan 8.380 nan 0.000 0.498 149 K N -0.016 120.515 120.400 0.219 0.000 2.009 149 K HA 0.020 4.337 4.320 -0.004 0.000 0.210 149 K C 1.435 178.138 176.600 0.171 0.000 1.049 149 K CA 1.601 58.000 56.287 0.187 0.000 0.929 149 K CB -0.384 32.051 32.500 -0.107 0.000 0.714 149 K HN 0.511 nan 8.250 nan 0.000 0.440 150 I N 1.029 121.642 120.570 0.071 0.000 2.226 150 I HA -0.296 3.872 4.170 -0.004 0.000 0.245 150 I C 2.126 178.209 176.117 -0.057 0.000 1.100 150 I CA 1.203 62.454 61.300 -0.082 0.000 1.374 150 I CB -0.167 37.609 38.000 -0.372 0.000 1.057 150 I HN 0.184 nan 8.210 nan 0.000 0.413 151 L N 0.317 121.521 121.223 -0.031 0.000 2.017 151 L HA -0.188 4.150 4.340 -0.004 0.000 0.208 151 L C 2.866 179.695 176.870 -0.067 0.000 1.073 151 L CA 1.317 56.118 54.840 -0.065 0.000 0.745 151 L CB -0.812 41.194 42.059 -0.088 0.000 0.894 151 L HN 0.215 nan 8.230 nan 0.000 0.432 152 A N 0.118 122.945 122.820 0.013 0.000 1.948 152 A HA -0.279 4.039 4.320 -0.004 0.000 0.220 152 A C 2.422 179.984 177.584 -0.036 0.000 1.177 152 A CA 2.190 54.258 52.037 0.052 0.000 0.636 152 A CB -0.462 18.641 19.000 0.171 0.000 0.815 152 A HN 0.378 nan 8.150 nan 0.000 0.449 153 K N -0.715 119.536 120.400 -0.247 0.000 2.044 153 K HA 0.037 4.354 4.320 -0.004 0.000 0.204 153 K C 1.903 178.387 176.600 -0.194 0.000 1.049 153 K CA 1.174 57.097 56.287 -0.606 0.000 0.945 153 K CB -0.244 31.794 32.500 -0.770 0.000 0.724 153 K HN 0.428 nan 8.250 nan 0.000 0.440 154 I N 0.978 121.494 120.570 -0.089 0.000 2.361 154 I HA -0.247 3.920 4.170 -0.004 0.000 0.251 154 I C 2.056 178.220 176.117 0.078 0.000 1.133 154 I CA 0.683 61.998 61.300 0.025 0.000 1.413 154 I CB 0.089 38.150 38.000 0.102 0.000 1.073 154 I HN 0.253 nan 8.210 nan 0.000 0.424 155 I N 0.237 120.816 120.570 0.015 0.000 2.480 155 I HA -0.057 4.111 4.170 -0.004 0.000 0.251 155 I C 2.403 178.560 176.117 0.067 0.000 1.124 155 I CA 1.347 62.662 61.300 0.025 0.000 1.444 155 I CB -0.416 37.525 38.000 -0.099 0.000 1.098 155 I HN 0.148 nan 8.210 nan 0.000 0.428 156 A N 0.022 122.898 122.820 0.092 0.000 1.908 156 A HA -0.243 4.074 4.320 -0.004 0.000 0.218 156 A C 2.011 179.668 177.584 0.122 0.000 1.181 156 A CA 2.187 54.307 52.037 0.139 0.000 0.627 156 A CB -0.919 18.262 19.000 0.303 0.000 0.818 156 A HN 0.442 nan 8.150 nan 0.000 0.445 157 D N -0.357 120.109 120.400 0.111 0.000 2.182 157 D HA -0.103 4.534 4.640 -0.004 0.000 0.201 157 D C 1.733 178.088 176.300 0.091 0.000 0.986 157 D CA 1.220 55.278 54.000 0.097 0.000 0.847 157 D CB -0.198 40.643 40.800 0.069 0.000 0.942 157 D HN 0.507 nan 8.370 nan 0.000 0.467 158 K N -0.196 120.262 120.400 0.097 0.000 2.486 158 K HA 0.114 4.431 4.320 -0.004 0.000 0.194 158 K C 1.136 177.784 176.600 0.080 0.000 1.033 158 K CA 0.265 56.608 56.287 0.094 0.000 1.004 158 K CB 0.421 32.994 32.500 0.122 0.000 0.798 158 K HN -0.086 nan 8.250 nan 0.000 0.495 159 S N 0.424 116.170 115.700 0.077 0.000 2.554 159 S HA 0.128 4.596 4.470 -0.004 0.000 0.226 159 S C -0.041 174.589 174.600 0.050 0.000 0.980 159 S CA -0.198 58.037 58.200 0.058 0.000 0.939 159 S CB 0.396 63.627 63.200 0.052 0.000 0.832 159 S HN 0.153 nan 8.310 nan 0.000 0.486 160 K N 2.975 123.418 120.400 0.071 0.000 2.295 160 K HA 0.277 4.594 4.320 -0.004 0.000 0.270 160 K C -2.391 174.232 176.600 0.039 0.000 1.011 160 K CA -1.179 55.154 56.287 0.077 0.000 0.953 160 K CB 0.200 32.785 32.500 0.142 0.000 0.956 160 K HN 0.111 nan 8.250 nan 0.000 0.477 161 P HA 0.156 nan 4.420 nan 0.000 0.283 161 P C -0.879 176.380 177.300 -0.069 0.000 1.278 161 P CA -0.600 62.447 63.100 -0.089 0.000 0.834 161 P CB 0.489 31.957 31.700 -0.386 0.000 1.150 162 N N -1.261 117.423 118.700 -0.027 0.000 2.699 162 N HA -0.140 4.597 4.740 -0.004 0.000 0.256 162 N C -0.084 175.413 175.510 -0.021 0.000 0.993 162 N CA 1.193 54.229 53.050 -0.024 0.000 0.759 162 N CB -1.288 37.180 38.487 -0.032 0.000 0.906 162 N HN 0.774 nan 8.380 nan 0.000 0.541 163 G N -0.581 108.214 108.800 -0.008 0.000 2.597 163 G HA2 0.700 4.657 3.960 -0.004 0.000 0.317 163 G HA3 0.700 4.657 3.960 -0.004 0.000 0.317 163 G C -1.143 173.758 174.900 0.001 0.000 1.230 163 G CA -0.605 44.495 45.100 0.000 0.000 0.996 163 G HN 0.517 nan 8.290 nan 0.000 0.490 164 L N 1.128 122.355 121.223 0.007 0.000 2.529 164 L HA 0.627 4.964 4.340 -0.004 0.000 0.258 164 L C 0.348 177.229 176.870 0.019 0.000 1.032 164 L CA -0.778 54.065 54.840 0.005 0.000 0.899 164 L CB 0.818 42.872 42.059 -0.008 0.000 1.174 164 L HN 0.730 nan 8.230 nan 0.000 0.458 165 G N 2.668 111.485 108.800 0.030 0.000 2.467 165 G HA2 0.544 4.501 3.960 -0.004 0.000 0.257 165 G HA3 0.544 4.501 3.960 -0.004 0.000 0.257 165 G C -1.138 173.782 174.900 0.034 0.000 1.227 165 G CA -0.289 44.832 45.100 0.034 0.000 0.835 165 G HN 0.471 nan 8.290 nan 0.000 0.556 166 V N 2.975 122.911 119.914 0.037 0.000 2.612 166 V HA 0.368 4.485 4.120 -0.004 0.000 0.301 166 V C -0.478 175.641 176.094 0.041 0.000 1.059 166 V CA -0.468 61.883 62.300 0.084 0.000 0.886 166 V CB 1.745 33.640 31.823 0.120 0.000 1.007 166 V HN 0.672 nan 8.190 nan 0.000 0.426 167 I N 5.072 125.666 120.570 0.040 0.000 2.411 167 I HA 0.522 4.689 4.170 -0.004 0.000 0.284 167 I C 0.272 176.318 176.117 -0.119 0.000 1.012 167 I CA -0.515 60.728 61.300 -0.095 0.000 1.119 167 I CB 1.599 39.412 38.000 -0.312 0.000 1.261 167 I HN 0.464 nan 8.210 nan 0.000 0.448 168 R N 6.217 126.572 120.500 -0.242 0.000 2.531 168 R HA 0.274 4.611 4.340 -0.004 0.000 0.273 168 R C -1.516 174.487 176.300 -0.495 0.000 1.070 168 R CA -1.448 54.270 56.100 -0.637 0.000 1.112 168 R CB 0.546 30.626 30.300 -0.367 0.000 1.049 168 R HN 0.265 nan 8.270 nan 0.000 0.508 169 P HA -0.276 nan 4.420 nan 0.000 0.220 169 P C 1.091 178.287 177.300 -0.175 0.000 1.155 169 P CA 1.957 64.873 63.100 -0.306 0.000 0.880 169 P CB 0.030 31.570 31.700 -0.267 0.000 0.790 170 T N -4.171 110.286 114.554 -0.161 0.000 3.055 170 T HA 0.001 4.348 4.350 -0.004 0.000 0.265 170 T C 1.449 176.115 174.700 -0.057 0.000 1.111 170 T CA 0.698 62.746 62.100 -0.087 0.000 1.118 170 T CB -0.601 68.226 68.868 -0.069 0.000 0.909 170 T HN 0.254 nan 8.240 nan 0.000 0.501 171 E N 0.864 121.020 120.200 -0.072 0.000 2.442 171 E HA 0.107 4.455 4.350 -0.004 0.000 0.195 171 E C 2.012 178.630 176.600 0.029 0.000 1.030 171 E CA 0.030 56.420 56.400 -0.016 0.000 0.869 171 E CB -0.058 29.627 29.700 -0.025 0.000 0.857 171 E HN 0.306 nan 8.360 nan 0.000 0.505 172 V N 2.516 122.423 119.914 -0.011 0.000 2.233 172 V HA -0.376 3.742 4.120 -0.004 0.000 0.247 172 V C 2.598 178.747 176.094 0.093 0.000 1.050 172 V CA 2.513 64.831 62.300 0.029 0.000 1.010 172 V CB -0.868 30.947 31.823 -0.013 0.000 0.637 172 V HN 0.393 nan 8.190 nan 0.000 0.444 173 Q N 0.788 120.617 119.800 0.047 0.000 2.077 173 Q HA -0.294 4.044 4.340 -0.004 0.000 0.206 173 Q C 1.655 177.684 176.000 0.049 0.000 0.989 173 Q CA 2.465 58.292 55.803 0.039 0.000 0.853 173 Q CB -0.756 27.991 28.738 0.015 0.000 0.907 173 Q HN 0.651 nan 8.270 nan 0.000 0.418 174 D N 0.389 120.823 120.400 0.057 0.000 2.117 174 D HA -0.137 4.500 4.640 -0.004 0.000 0.197 174 D C 1.471 177.809 176.300 0.063 0.000 0.987 174 D CA 1.118 55.146 54.000 0.047 0.000 0.829 174 D CB -0.339 40.490 40.800 0.049 0.000 0.961 174 D HN 0.273 nan 8.370 nan 0.000 0.460 175 F N 1.038 120.975 119.950 -0.022 0.000 2.134 175 F HA -0.085 4.440 4.527 -0.003 0.000 0.299 175 F C 1.787 177.571 175.800 -0.026 0.000 1.097 175 F CA 1.117 59.105 58.000 -0.020 0.000 1.264 175 F CB -0.069 38.921 39.000 -0.017 0.000 1.001 175 F HN -0.094 nan 8.300 nan 0.000 0.479 176 L N 0.035 121.323 121.223 0.108 0.000 2.017 176 L HA -0.267 4.071 4.340 -0.004 0.000 0.208 176 L C 2.179 178.998 176.870 -0.084 0.000 1.073 176 L CA 1.833 56.677 54.840 0.006 0.000 0.745 176 L CB -1.110 40.972 42.059 0.040 0.000 0.894 176 L HN 0.189 nan 8.230 nan 0.000 0.432 177 N N -0.302 118.363 118.700 -0.059 0.000 2.137 177 N HA -0.256 4.481 4.740 -0.004 0.000 0.190 177 N C 1.783 177.226 175.510 -0.111 0.000 1.017 177 N CA 1.291 54.300 53.050 -0.068 0.000 0.859 177 N CB -0.034 38.428 38.487 -0.041 0.000 1.002 177 N HN 0.433 nan 8.380 nan 0.000 0.428 178 E N 0.356 120.451 120.200 -0.174 0.000 2.299 178 E HA -0.021 4.326 4.350 -0.004 0.000 0.193 178 E C 0.009 176.445 176.600 -0.274 0.000 0.998 178 E CA -0.147 56.123 56.400 -0.216 0.000 0.851 178 E CB 0.274 29.819 29.700 -0.259 0.000 0.795 178 E HN 0.072 nan 8.360 nan 0.000 0.492 179 L N 2.553 123.573 121.223 -0.338 0.000 2.410 179 L HA 0.047 4.384 4.340 -0.004 0.000 0.273 179 L C -0.535 176.227 176.870 -0.180 0.000 1.144 179 L CA 0.362 55.004 54.840 -0.330 0.000 0.863 179 L CB 0.765 42.629 42.059 -0.325 0.000 1.140 179 L HN -0.093 nan 8.230 nan 0.000 0.463 180 D N 3.191 123.504 120.400 -0.145 0.000 2.399 180 D HA -0.008 4.629 4.640 -0.004 0.000 0.241 180 D C 1.216 177.473 176.300 -0.072 0.000 1.133 180 D CA 0.051 53.998 54.000 -0.089 0.000 0.890 180 D CB 0.869 41.629 40.800 -0.068 0.000 1.201 180 D HN 0.521 nan 8.370 nan 0.000 0.432 181 I N 1.838 122.376 120.570 -0.054 0.000 2.226 181 I HA -0.258 3.910 4.170 -0.004 0.000 0.245 181 I C 1.515 177.617 176.117 -0.026 0.000 1.100 181 I CA 1.524 62.799 61.300 -0.041 0.000 1.374 181 I CB -0.065 37.915 38.000 -0.033 0.000 1.057 181 I HN 0.390 nan 8.210 nan 0.000 0.413 182 D N -0.466 119.921 120.400 -0.022 0.000 2.347 182 D HA -0.169 4.468 4.640 -0.004 0.000 0.215 182 D C 1.626 177.922 176.300 -0.006 0.000 0.976 182 D CA 0.669 54.663 54.000 -0.010 0.000 0.884 182 D CB -0.692 40.102 40.800 -0.010 0.000 0.915 182 D HN 0.509 nan 8.370 nan 0.000 0.526 183 E N -0.083 120.109 120.200 -0.014 0.000 2.427 183 E HA 0.094 4.441 4.350 -0.004 0.000 0.196 183 E C 0.356 176.962 176.600 0.009 0.000 1.028 183 E CA 0.026 56.423 56.400 -0.005 0.000 0.864 183 E CB 0.244 29.931 29.700 -0.022 0.000 0.813 183 E HN 0.411 nan 8.360 nan 0.000 0.514 184 I N 2.214 122.788 120.570 0.007 0.000 2.395 184 I HA 0.147 4.314 4.170 -0.004 0.000 0.289 184 I C -2.220 173.930 176.117 0.055 0.000 1.023 184 I CA -2.516 58.798 61.300 0.025 0.000 1.350 184 I CB 0.691 38.692 38.000 0.001 0.000 1.409 184 I HN -0.289 nan 8.210 nan 0.000 0.507 185 P HA 0.058 nan 4.420 nan 0.000 0.264 185 P C 0.829 178.181 177.300 0.085 0.000 1.183 185 P CA 0.656 63.786 63.100 0.050 0.000 0.763 185 P CB 0.608 32.321 31.700 0.021 0.000 0.807 186 G N 2.405 111.220 108.800 0.025 0.000 2.213 186 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.236 186 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.236 186 G C 0.026 174.953 174.900 0.045 0.000 0.991 186 G CA -0.444 44.661 45.100 0.008 0.000 0.629 186 G HN 0.488 nan 8.290 nan 0.000 0.517 187 I N 2.861 123.465 120.570 0.057 0.000 2.412 187 I HA 0.485 4.653 4.170 -0.004 0.000 0.279 187 I C 1.350 177.479 176.117 0.020 0.000 1.063 187 I CA -0.532 60.792 61.300 0.041 0.000 1.193 187 I CB 0.007 38.033 38.000 0.044 0.000 1.370 187 I HN 0.167 nan 8.210 nan 0.000 0.479 188 G N 3.507 112.314 108.800 0.012 0.000 2.611 188 G HA2 0.220 4.177 3.960 -0.004 0.000 0.273 188 G HA3 0.220 4.177 3.960 -0.004 0.000 0.273 188 G C 1.080 175.981 174.900 0.002 0.000 1.305 188 G CA 0.303 45.405 45.100 0.004 0.000 1.010 188 G HN 0.593 nan 8.290 nan 0.000 0.509 189 S N -1.254 114.445 115.700 -0.001 0.000 2.359 189 S HA -0.188 4.280 4.470 -0.004 0.000 0.224 189 S C 2.299 176.897 174.600 -0.003 0.000 1.035 189 S CA 1.752 59.950 58.200 -0.003 0.000 1.018 189 S CB -0.606 62.591 63.200 -0.005 0.000 0.876 189 S HN 0.298 nan 8.310 nan 0.000 0.448 190 V N 1.997 121.909 119.914 -0.003 0.000 2.287 190 V HA -0.144 3.974 4.120 -0.004 0.000 0.248 190 V C 2.644 178.736 176.094 -0.003 0.000 1.053 190 V CA 2.032 64.329 62.300 -0.004 0.000 1.027 190 V CB -0.836 30.985 31.823 -0.004 0.000 0.646 190 V HN 0.456 nan 8.190 nan 0.000 0.447 191 L N -0.320 120.903 121.223 -0.000 0.000 2.083 191 L HA -0.152 4.185 4.340 -0.004 0.000 0.209 191 L C 2.624 179.494 176.870 -0.000 0.000 1.083 191 L CA 1.537 56.378 54.840 0.002 0.000 0.752 191 L CB -0.626 41.439 42.059 0.010 0.000 0.899 191 L HN 0.356 nan 8.230 nan 0.000 0.433 192 A N -0.051 122.768 122.820 -0.001 0.000 1.873 192 A HA -0.247 4.071 4.320 -0.004 0.000 0.215 192 A C 2.419 179.999 177.584 -0.007 0.000 1.186 192 A CA 1.709 53.743 52.037 -0.005 0.000 0.616 192 A CB -0.638 18.358 19.000 -0.005 0.000 0.823 192 A HN 0.388 nan 8.150 nan 0.000 0.442 193 R N -0.056 120.440 120.500 -0.007 0.000 2.113 193 R HA -0.212 4.125 4.340 -0.004 0.000 0.244 193 R C 2.186 178.480 176.300 -0.009 0.000 1.142 193 R CA 2.088 58.183 56.100 -0.008 0.000 0.953 193 R CB -0.366 29.929 30.300 -0.007 0.000 0.860 193 R HN 0.548 nan 8.270 nan 0.000 0.438 194 R N 0.004 120.499 120.500 -0.008 0.000 2.115 194 R HA 0.000 4.338 4.340 -0.004 0.000 0.226 194 R C 2.441 178.735 176.300 -0.010 0.000 1.100 194 R CA 1.088 57.183 56.100 -0.009 0.000 0.980 194 R CB -0.157 30.137 30.300 -0.009 0.000 0.875 194 R HN 0.277 nan 8.270 nan 0.000 0.445 195 L N 0.655 121.872 121.223 -0.009 0.000 2.131 195 L HA -0.103 4.234 4.340 -0.004 0.000 0.206 195 L C 1.723 178.586 176.870 -0.012 0.000 1.087 195 L CA 0.842 55.676 54.840 -0.011 0.000 0.767 195 L CB -0.284 41.769 42.059 -0.010 0.000 0.917 195 L HN 0.164 nan 8.230 nan 0.000 0.441 196 N N 0.319 119.011 118.700 -0.012 0.000 2.188 196 N HA -0.176 4.561 4.740 -0.004 0.000 0.184 196 N C 1.241 176.743 175.510 -0.012 0.000 1.018 196 N CA 1.094 54.136 53.050 -0.013 0.000 0.858 196 N CB -0.134 38.345 38.487 -0.013 0.000 0.989 196 N HN 0.392 nan 8.380 nan 0.000 0.426 197 E N -0.144 120.049 120.200 -0.011 0.000 2.416 197 E HA 0.054 4.401 4.350 -0.004 0.000 0.189 197 E C 0.453 177.046 176.600 -0.011 0.000 1.091 197 E CA -0.010 56.384 56.400 -0.010 0.000 0.889 197 E CB 0.143 29.837 29.700 -0.010 0.000 1.015 197 E HN 0.116 nan 8.360 nan 0.000 0.479 198 L N -1.438 119.778 121.223 -0.011 0.000 3.298 198 L HA 0.310 4.647 4.340 -0.004 0.000 0.296 198 L C 0.913 177.776 176.870 -0.011 0.000 1.237 198 L CA 0.434 55.267 54.840 -0.011 0.000 1.038 198 L CB 1.069 43.120 42.059 -0.012 0.000 1.423 198 L HN 0.144 nan 8.230 nan 0.000 0.605 199 G N 0.389 109.182 108.800 -0.012 0.000 2.175 199 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.244 199 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.244 199 G C 0.265 175.156 174.900 -0.014 0.000 0.982 199 G CA 0.167 45.260 45.100 -0.012 0.000 0.641 199 G HN 0.233 nan 8.290 nan 0.000 0.527 200 I N 1.702 122.263 120.570 -0.015 0.000 2.297 200 I HA 0.329 4.496 4.170 -0.004 0.000 0.291 200 I C 1.366 177.470 176.117 -0.022 0.000 1.033 200 I CA -0.142 61.147 61.300 -0.018 0.000 1.253 200 I CB 1.369 39.359 38.000 -0.017 0.000 1.396 200 I HN 0.408 nan 8.210 nan 0.000 0.476 201 Q N 4.774 124.558 119.800 -0.026 0.000 2.369 201 Q HA 0.313 4.651 4.340 -0.004 0.000 0.254 201 Q C -0.044 175.931 176.000 -0.040 0.000 0.858 201 Q CA -0.264 55.521 55.803 -0.030 0.000 0.961 201 Q CB 0.827 29.548 28.738 -0.028 0.000 1.119 201 Q HN 0.375 nan 8.270 nan 0.000 0.538 202 K N 0.778 121.152 120.400 -0.044 0.000 2.295 202 K HA 0.322 4.639 4.320 -0.004 0.000 0.239 202 K C 0.663 177.228 176.600 -0.058 0.000 0.991 202 K CA -0.647 55.605 56.287 -0.059 0.000 0.845 202 K CB 1.957 34.420 32.500 -0.062 0.000 1.197 202 K HN -0.008 nan 8.250 nan 0.000 0.441 203 L N 1.680 122.859 121.223 -0.074 0.000 2.083 203 L HA -0.154 4.183 4.340 -0.004 0.000 0.209 203 L C 2.393 179.228 176.870 -0.058 0.000 1.083 203 L CA 1.690 56.486 54.840 -0.073 0.000 0.752 203 L CB -0.101 41.905 42.059 -0.089 0.000 0.899 203 L HN 0.607 nan 8.230 nan 0.000 0.433 204 R N -1.142 119.326 120.500 -0.054 0.000 2.280 204 R HA -0.123 4.214 4.340 -0.004 0.000 0.207 204 R C 0.975 177.256 176.300 -0.031 0.000 1.043 204 R CA 1.176 57.252 56.100 -0.040 0.000 1.006 204 R CB -0.482 29.794 30.300 -0.039 0.000 0.885 204 R HN 0.301 nan 8.270 nan 0.000 0.467 205 D N 1.076 121.457 120.400 -0.032 0.000 2.371 205 D HA -0.010 4.628 4.640 -0.004 0.000 0.221 205 D C 1.686 177.976 176.300 -0.016 0.000 0.986 205 D CA 0.599 54.585 54.000 -0.023 0.000 0.899 205 D CB 0.064 40.850 40.800 -0.024 0.000 0.902 205 D HN 0.364 nan 8.370 nan 0.000 0.530 206 I N 0.372 120.932 120.570 -0.017 0.000 2.286 206 I HA -0.205 3.962 4.170 -0.004 0.000 0.245 206 I C 2.251 178.371 176.117 0.005 0.000 1.104 206 I CA 0.481 61.779 61.300 -0.005 0.000 1.397 206 I CB 0.013 38.007 38.000 -0.010 0.000 1.072 206 I HN -0.049 nan 8.210 nan 0.000 0.417 207 L N 0.458 121.679 121.223 -0.004 0.000 2.051 207 L HA -0.300 4.037 4.340 -0.004 0.000 0.214 207 L C 2.744 179.616 176.870 0.005 0.000 1.076 207 L CA 2.007 56.846 54.840 -0.001 0.000 0.758 207 L CB -1.026 41.027 42.059 -0.009 0.000 0.890 207 L HN 0.385 nan 8.230 nan 0.000 0.433 208 S N -1.328 114.373 115.700 0.002 0.000 2.383 208 S HA -0.084 4.383 4.470 -0.004 0.000 0.227 208 S C 0.995 175.601 174.600 0.010 0.000 1.026 208 S CA 0.417 58.619 58.200 0.003 0.000 0.981 208 S CB -0.203 62.995 63.200 -0.002 0.000 0.818 208 S HN 0.156 nan 8.310 nan 0.000 0.472 209 K N 2.842 123.250 120.400 0.014 0.000 2.270 209 K HA 0.350 4.667 4.320 -0.004 0.000 0.276 209 K C -0.520 176.104 176.600 0.041 0.000 1.023 209 K CA -0.234 56.066 56.287 0.020 0.000 0.955 209 K CB 0.187 32.696 32.500 0.015 0.000 0.975 209 K HN 0.186 nan 8.250 nan 0.000 0.471 210 N N 2.034 120.759 118.700 0.041 0.000 2.513 210 N HA -0.036 4.702 4.740 -0.004 0.000 0.268 210 N C 0.519 176.091 175.510 0.104 0.000 1.180 210 N CA -0.036 53.056 53.050 0.069 0.000 0.948 210 N CB 0.119 38.636 38.487 0.050 0.000 1.083 210 N HN 0.488 nan 8.380 nan 0.000 0.455 211 Y N 2.715 123.013 120.300 -0.003 0.000 2.132 211 Y HA -0.323 4.225 4.550 -0.003 0.000 0.280 211 Y C 1.635 177.536 175.900 0.002 0.000 1.193 211 Y CA 1.920 60.020 58.100 0.000 0.000 1.157 211 Y CB -0.200 38.261 38.460 0.002 0.000 0.966 211 Y HN 0.633 nan 8.280 nan 0.000 0.511 212 N N -0.182 118.499 118.700 -0.031 0.000 2.142 212 N HA -0.166 4.571 4.740 -0.004 0.000 0.186 212 N C 1.583 177.035 175.510 -0.098 0.000 1.023 212 N CA 1.358 54.343 53.050 -0.108 0.000 0.852 212 N CB -0.115 38.356 38.487 -0.027 0.000 0.998 212 N HN 0.572 nan 8.380 nan 0.000 0.424 213 E N 0.723 120.895 120.200 -0.048 0.000 2.153 213 E HA -0.180 4.167 4.350 -0.004 0.000 0.194 213 E C 1.884 178.451 176.600 -0.055 0.000 0.988 213 E CA 0.629 57.006 56.400 -0.038 0.000 0.811 213 E CB 0.023 29.715 29.700 -0.014 0.000 0.746 213 E HN 0.208 nan 8.360 nan 0.000 0.466 214 L N 1.361 122.541 121.223 -0.073 0.000 1.993 214 L HA -0.138 4.199 4.340 -0.004 0.000 0.206 214 L C 2.009 178.802 176.870 -0.129 0.000 1.074 214 L CA 1.748 56.541 54.840 -0.079 0.000 0.746 214 L CB -0.274 41.757 42.059 -0.047 0.000 0.896 214 L HN -0.014 nan 8.230 nan 0.000 0.435 215 E N -0.195 119.854 120.200 -0.253 0.000 2.086 215 E HA -0.381 3.966 4.350 -0.004 0.000 0.205 215 E C 2.151 178.669 176.600 -0.137 0.000 1.027 215 E CA 1.996 58.241 56.400 -0.259 0.000 0.830 215 E CB -0.354 29.111 29.700 -0.391 0.000 0.751 215 E HN 0.397 nan 8.360 nan 0.000 0.456 216 K N 0.638 120.970 120.400 -0.112 0.000 2.097 216 K HA -0.253 4.065 4.320 -0.004 0.000 0.214 216 K C 1.956 178.525 176.600 -0.051 0.000 1.052 216 K CA 1.970 58.216 56.287 -0.069 0.000 0.932 216 K CB -0.196 32.271 32.500 -0.055 0.000 0.716 216 K HN 0.182 nan 8.250 nan 0.000 0.455 217 I N -0.271 120.270 120.570 -0.049 0.000 2.731 217 I HA -0.126 4.041 4.170 -0.004 0.000 0.260 217 I C 1.969 178.070 176.117 -0.027 0.000 1.138 217 I CA 0.816 62.096 61.300 -0.032 0.000 1.461 217 I CB 0.015 38.000 38.000 -0.025 0.000 1.128 217 I HN 0.192 nan 8.210 nan 0.000 0.438 218 T N -0.219 114.313 114.554 -0.036 0.000 2.852 218 T HA 0.288 4.635 4.350 -0.004 0.000 0.256 218 T C 1.244 175.936 174.700 -0.014 0.000 1.038 218 T CA 0.951 63.041 62.100 -0.017 0.000 1.141 218 T CB 0.051 68.910 68.868 -0.014 0.000 0.869 218 T HN 0.573 nan 8.240 nan 0.000 0.439 219 G N 1.020 109.797 108.800 -0.038 0.000 2.145 219 G HA2 -0.053 3.904 3.960 -0.004 0.000 0.203 219 G HA3 -0.053 3.904 3.960 -0.004 0.000 0.203 219 G C 0.112 174.986 174.900 -0.043 0.000 1.096 219 G CA 0.167 45.250 45.100 -0.029 0.000 1.282 219 G HN 0.318 nan 8.290 nan 0.000 0.474 220 K N -0.977 119.419 120.400 -0.006 0.000 3.003 220 K HA 0.533 4.850 4.320 -0.004 0.000 0.213 220 K C 2.452 179.106 176.600 0.090 0.000 1.785 220 K CA 0.527 56.824 56.287 0.017 0.000 1.275 220 K CB -0.032 32.484 32.500 0.028 0.000 2.112 220 K HN 0.586 nan 8.250 nan 0.000 0.542 221 A N 2.334 125.202 122.820 0.080 0.000 1.933 221 A HA -0.143 4.175 4.320 -0.004 0.000 0.218 221 A C 1.918 179.599 177.584 0.162 0.000 1.175 221 A CA 1.647 53.745 52.037 0.102 0.000 0.628 221 A CB -0.337 18.691 19.000 0.048 0.000 0.814 221 A HN 0.181 nan 8.150 nan 0.000 0.444 222 K N -0.383 120.106 120.400 0.149 0.000 2.025 222 K HA -0.003 4.314 4.320 -0.004 0.000 0.207 222 K C 2.393 179.154 176.600 0.269 0.000 1.049 222 K CA 0.987 57.428 56.287 0.256 0.000 0.933 222 K CB -0.353 32.246 32.500 0.165 0.000 0.714 222 K HN 0.415 nan 8.250 nan 0.000 0.438 223 A N 1.861 124.785 122.820 0.174 0.000 1.884 223 A HA -0.238 4.079 4.320 -0.004 0.000 0.219 223 A C 2.172 179.951 177.584 0.325 0.000 1.197 223 A CA 1.690 53.845 52.037 0.196 0.000 0.637 223 A CB -0.889 18.144 19.000 0.055 0.000 0.827 223 A HN 0.347 nan 8.150 nan 0.000 0.450 224 L N -1.664 119.775 121.223 0.361 0.000 1.989 224 L HA -0.230 4.108 4.340 -0.004 0.000 0.211 224 L C 2.569 179.553 176.870 0.190 0.000 1.071 224 L CA 2.613 57.600 54.840 0.244 0.000 0.749 224 L CB -0.548 41.635 42.059 0.206 0.000 0.890 224 L HN 0.609 nan 8.230 nan 0.000 0.431 225 Y N 0.140 120.506 120.300 0.109 0.000 2.151 225 Y HA -0.295 4.252 4.550 -0.005 0.000 0.284 225 Y C 2.090 178.038 175.900 0.081 0.000 1.166 225 Y CA 2.036 60.202 58.100 0.110 0.000 1.163 225 Y CB -0.528 37.990 38.460 0.096 0.000 0.974 225 Y HN 0.169 nan 8.280 nan 0.000 0.511 226 L N -0.206 120.855 121.223 -0.270 0.000 2.017 226 L HA -0.214 4.123 4.340 -0.004 0.000 0.208 226 L C 2.664 179.432 176.870 -0.170 0.000 1.073 226 L CA 1.620 56.255 54.840 -0.341 0.000 0.745 226 L CB -0.767 41.214 42.059 -0.131 0.000 0.894 226 L HN 0.426 nan 8.230 nan 0.000 0.432 227 L N -0.032 121.166 121.223 -0.042 0.000 1.990 227 L HA -0.284 4.053 4.340 -0.004 0.000 0.213 227 L C 2.728 179.575 176.870 -0.038 0.000 1.072 227 L CA 1.803 56.629 54.840 -0.023 0.000 0.755 227 L CB -0.300 41.752 42.059 -0.011 0.000 0.889 227 L HN 0.152 nan 8.230 nan 0.000 0.432 228 K N -0.387 120.003 120.400 -0.016 0.000 2.097 228 K HA -0.190 4.127 4.320 -0.004 0.000 0.206 228 K C 2.170 178.784 176.600 0.023 0.000 1.049 228 K CA 1.654 57.954 56.287 0.022 0.000 0.933 228 K CB -0.382 32.170 32.500 0.087 0.000 0.717 228 K HN 0.402 nan 8.250 nan 0.000 0.442 229 L N 0.818 122.010 121.223 -0.051 0.000 1.994 229 L HA -0.197 4.140 4.340 -0.004 0.000 0.208 229 L C 2.515 179.343 176.870 -0.070 0.000 1.071 229 L CA 1.263 56.042 54.840 -0.102 0.000 0.745 229 L CB -0.409 41.444 42.059 -0.344 0.000 0.892 229 L HN 0.174 nan 8.230 nan 0.000 0.431 230 A N -0.869 121.898 122.820 -0.087 0.000 1.940 230 A HA -0.274 4.043 4.320 -0.004 0.000 0.219 230 A C 1.983 179.551 177.584 -0.026 0.000 1.176 230 A CA 1.724 53.727 52.037 -0.056 0.000 0.631 230 A CB -0.487 18.478 19.000 -0.058 0.000 0.814 230 A HN 0.628 nan 8.150 nan 0.000 0.446 231 Q N -1.108 118.681 119.800 -0.020 0.000 2.365 231 Q HA 0.040 4.378 4.340 -0.004 0.000 0.203 231 Q C 0.081 176.084 176.000 0.006 0.000 0.929 231 Q CA 0.093 55.891 55.803 -0.008 0.000 0.948 231 Q CB -0.009 28.721 28.738 -0.013 0.000 1.043 231 Q HN 0.669 nan 8.270 nan 0.000 0.505 232 N N 0.950 119.660 118.700 0.017 0.000 2.714 232 N HA -0.195 4.542 4.740 -0.004 0.000 0.252 232 N C -0.082 175.457 175.510 0.048 0.000 1.014 232 N CA 0.575 53.649 53.050 0.039 0.000 0.735 232 N CB -0.369 38.136 38.487 0.030 0.000 0.924 232 N HN 0.104 nan 8.380 nan 0.000 0.540 233 K N -0.363 120.073 120.400 0.060 0.000 2.373 233 K HA 0.075 4.392 4.320 -0.004 0.000 0.200 233 K C 0.023 176.671 176.600 0.079 0.000 1.054 233 K CA -0.175 56.142 56.287 0.049 0.000 1.065 233 K CB 0.233 32.746 32.500 0.022 0.000 0.886 233 K HN 0.491 nan 8.250 nan 0.000 0.546 234 Y N 1.953 122.252 120.300 -0.003 0.000 2.425 234 Y HA 0.032 4.580 4.550 -0.004 0.000 0.331 234 Y C 0.527 176.436 175.900 0.016 0.000 1.157 234 Y CA 0.468 58.578 58.100 0.017 0.000 1.372 234 Y CB 0.687 39.164 38.460 0.027 0.000 1.253 234 Y HN 0.050 nan 8.280 nan 0.000 0.536 235 S N 3.070 118.463 115.700 -0.512 0.000 2.690 235 S HA 0.104 4.571 4.470 -0.004 0.000 0.227 235 S C -1.393 172.965 174.600 -0.405 0.000 0.750 235 S CA -0.865 57.143 58.200 -0.319 0.000 1.015 235 S CB -0.484 62.653 63.200 -0.105 0.000 1.556 235 S HN 0.673 nan 8.310 nan 0.000 0.487 236 E N 4.099 123.857 120.200 -0.736 0.000 2.652 236 E HA 0.169 4.516 4.350 -0.004 0.000 0.255 236 E C -2.044 174.428 176.600 -0.213 0.000 0.952 236 E CA -0.707 55.446 56.400 -0.411 0.000 0.947 236 E CB 0.102 29.565 29.700 -0.396 0.000 0.912 236 E HN 0.468 nan 8.360 nan 0.000 0.489 237 P HA 0.088 nan 4.420 nan 0.000 0.274 237 P C -0.169 177.093 177.300 -0.064 0.000 1.256 237 P CA -0.450 62.608 63.100 -0.071 0.000 0.795 237 P CB 0.681 32.351 31.700 -0.050 0.000 1.038 238 V N 1.402 121.301 119.914 -0.025 0.000 2.461 238 V HA 0.150 4.267 4.120 -0.004 0.000 0.275 238 V C 0.770 176.866 176.094 0.002 0.000 1.047 238 V CA 0.037 62.331 62.300 -0.010 0.000 0.955 238 V CB 0.183 32.037 31.823 0.051 0.000 0.988 238 V HN 0.501 nan 8.190 nan 0.000 0.471 239 E N 3.323 123.522 120.200 -0.002 0.000 2.222 239 E HA 0.352 4.699 4.350 -0.004 0.000 0.267 239 E C -0.508 176.110 176.600 0.030 0.000 0.963 239 E CA -0.854 55.551 56.400 0.009 0.000 0.837 239 E CB 1.012 30.710 29.700 -0.003 0.000 1.183 239 E HN 0.496 nan 8.360 nan 0.000 0.403 240 N N 3.296 122.015 118.700 0.032 0.000 3.050 240 N HA 0.042 4.779 4.740 -0.004 0.000 0.289 240 N C -0.985 174.549 175.510 0.040 0.000 1.209 240 N CA 0.236 53.310 53.050 0.040 0.000 1.154 240 N CB -0.092 38.417 38.487 0.037 0.000 1.444 240 N HN 0.384 nan 8.380 nan 0.000 0.529 241 K N -1.926 118.500 120.400 0.044 0.000 2.508 241 K HA 0.467 4.784 4.320 -0.004 0.000 0.260 241 K C -1.031 175.602 176.600 0.056 0.000 0.949 241 K CA -0.906 55.408 56.287 0.044 0.000 0.834 241 K CB 1.625 34.144 32.500 0.032 0.000 1.365 241 K HN -0.081 nan 8.250 nan 0.000 0.437 242 S N 0.910 116.646 115.700 0.059 0.000 2.437 242 S HA 0.245 4.713 4.470 -0.004 0.000 0.305 242 S C 0.083 174.714 174.600 0.052 0.000 1.109 242 S CA -0.737 57.503 58.200 0.068 0.000 1.099 242 S CB 0.947 64.201 63.200 0.090 0.000 1.004 242 S HN 0.700 nan 8.310 nan 0.000 0.475 243 K N 3.637 124.065 120.400 0.046 0.000 2.444 243 K HA 0.233 4.551 4.320 -0.004 0.000 0.193 243 K C -0.054 176.549 176.600 0.005 0.000 1.024 243 K CA 0.252 56.556 56.287 0.028 0.000 1.077 243 K CB -0.022 32.500 32.500 0.036 0.000 0.833 243 K HN 0.659 nan 8.250 nan 0.000 0.517 244 I N 3.948 124.514 120.570 -0.008 0.000 2.452 244 I HA 0.060 4.227 4.170 -0.004 0.000 0.287 244 I C -2.128 173.866 176.117 -0.205 0.000 1.079 244 I CA -2.053 59.193 61.300 -0.090 0.000 1.387 244 I CB 0.387 38.336 38.000 -0.086 0.000 1.404 244 I HN -0.144 nan 8.210 nan 0.000 0.522 245 P HA 0.250 nan 4.420 nan 0.000 0.281 245 P C -1.066 175.999 177.300 -0.391 0.000 1.249 245 P CA -0.185 62.806 63.100 -0.183 0.000 0.810 245 P CB 0.765 32.429 31.700 -0.060 0.000 1.008 246 H N -0.046 119.024 119.070 0.000 0.000 2.609 246 H HA 0.613 5.167 4.556 -0.004 0.000 0.344 246 H C 0.075 175.393 175.328 -0.018 0.000 1.040 246 H CA -0.501 55.547 56.048 0.000 0.000 1.216 246 H CB 2.216 31.959 29.762 -0.031 0.000 1.529 246 H HN 0.630 nan 8.280 nan 0.000 0.519 247 G N 1.610 110.485 108.800 0.124 0.000 2.659 247 G HA2 0.484 4.442 3.960 -0.004 0.000 0.296 247 G HA3 0.484 4.442 3.960 -0.004 0.000 0.296 247 G C -1.229 173.705 174.900 0.056 0.000 1.369 247 G CA -0.680 44.443 45.100 0.039 0.000 0.937 247 G HN 0.380 nan 8.290 nan 0.000 0.485 248 R N -0.203 120.241 120.500 -0.093 0.000 2.621 248 R HA 0.663 5.000 4.340 -0.004 0.000 0.292 248 R C -1.962 174.223 176.300 -0.191 0.000 0.969 248 R CA -0.924 55.172 56.100 -0.008 0.000 0.887 248 R CB 1.063 31.379 30.300 0.028 0.000 1.180 248 R HN 0.488 nan 8.270 nan 0.000 0.450 249 Y N 4.115 124.450 120.300 0.059 0.000 2.350 249 Y HA 0.521 5.068 4.550 -0.004 0.000 0.338 249 Y C -0.487 175.447 175.900 0.058 0.000 0.961 249 Y CA -0.745 57.387 58.100 0.053 0.000 1.100 249 Y CB 1.762 40.245 38.460 0.039 0.000 1.179 249 Y HN 0.285 nan 8.280 nan 0.000 0.454 250 L N 3.431 124.761 121.223 0.177 0.000 2.362 250 L HA 0.534 4.871 4.340 -0.004 0.000 0.275 250 L C -0.276 176.633 176.870 0.065 0.000 0.998 250 L CA -0.775 54.154 54.840 0.148 0.000 0.820 250 L CB 2.160 44.348 42.059 0.215 0.000 1.270 250 L HN 0.613 nan 8.230 nan 0.000 0.415 251 T N 3.810 118.381 114.554 0.028 0.000 2.907 251 T HA 0.424 4.772 4.350 -0.004 0.000 0.298 251 T C 0.199 174.752 174.700 -0.244 0.000 1.017 251 T CA -0.373 61.688 62.100 -0.063 0.000 1.118 251 T CB 0.655 69.509 68.868 -0.023 0.000 0.948 251 T HN 0.255 nan 8.240 nan 0.000 0.531 252 L N 4.955 125.966 121.223 -0.354 0.000 2.399 252 L HA 0.291 4.629 4.340 -0.004 0.000 0.266 252 L C -0.783 175.856 176.870 -0.384 0.000 1.114 252 L CA -2.094 52.370 54.840 -0.627 0.000 0.804 252 L CB 0.531 42.248 42.059 -0.569 0.000 1.146 252 L HN 0.445 nan 8.230 nan 0.000 0.451 253 P HA -0.132 nan 4.420 nan 0.000 0.220 253 P C -0.667 176.655 177.300 0.038 0.000 1.148 253 P CA 1.590 64.639 63.100 -0.086 0.000 0.803 253 P CB 0.029 31.751 31.700 0.036 0.000 0.782 254 Y N -3.429 116.829 120.300 -0.072 0.000 2.705 254 Y HA 0.520 5.067 4.550 -0.004 0.000 0.332 254 Y C -0.607 175.260 175.900 -0.055 0.000 1.221 254 Y CA -1.798 56.275 58.100 -0.046 0.000 1.059 254 Y CB -0.262 38.184 38.460 -0.023 0.000 1.298 254 Y HN -0.362 nan 8.280 nan 0.000 0.459 255 N N 1.368 120.162 118.700 0.158 0.000 2.520 255 N HA 0.467 5.204 4.740 -0.004 0.000 0.273 255 N C -0.864 174.713 175.510 0.112 0.000 1.155 255 N CA 0.254 53.341 53.050 0.062 0.000 0.967 255 N CB 1.412 39.939 38.487 0.068 0.000 1.092 255 N HN 0.805 nan 8.380 nan 0.000 0.457 256 T N -0.063 114.491 114.554 0.001 0.000 2.841 256 T HA 0.473 4.821 4.350 -0.004 0.000 0.296 256 T C 0.748 175.458 174.700 0.017 0.000 1.166 256 T CA -0.809 61.308 62.100 0.028 0.000 1.007 256 T CB 2.252 71.083 68.868 -0.062 0.000 1.253 256 T HN 0.387 nan 8.240 nan 0.000 0.511 257 R N -0.399 120.122 120.500 0.035 0.000 2.549 257 R HA 0.214 4.552 4.340 -0.004 0.000 0.344 257 R C -0.734 175.582 176.300 0.027 0.000 0.979 257 R CA -0.301 55.814 56.100 0.026 0.000 1.140 257 R CB 0.531 30.850 30.300 0.031 0.000 1.377 257 R HN 0.496 nan 8.270 nan 0.000 0.541 258 D N 1.222 121.640 120.400 0.030 0.000 2.359 258 D HA 0.034 4.671 4.640 -0.004 0.000 0.230 258 D C 1.574 177.889 176.300 0.025 0.000 1.118 258 D CA -0.255 53.765 54.000 0.034 0.000 0.844 258 D CB 1.808 42.641 40.800 0.055 0.000 1.059 258 D HN -0.100 nan 8.370 nan 0.000 0.493 259 V N 3.279 123.209 119.914 0.027 0.000 2.332 259 V HA -0.211 3.906 4.120 -0.004 0.000 0.248 259 V C 1.994 178.106 176.094 0.030 0.000 1.055 259 V CA 1.046 63.363 62.300 0.027 0.000 1.038 259 V CB -0.664 31.175 31.823 0.027 0.000 0.651 259 V HN 0.398 nan 8.190 nan 0.000 0.450 260 K N 0.677 121.095 120.400 0.030 0.000 2.211 260 K HA -0.028 4.289 4.320 -0.004 0.000 0.204 260 K C 2.131 178.755 176.600 0.040 0.000 1.047 260 K CA 1.530 57.834 56.287 0.029 0.000 0.935 260 K CB -0.570 31.947 32.500 0.029 0.000 0.728 260 K HN 0.588 nan 8.250 nan 0.000 0.452 261 V N 1.007 120.949 119.914 0.047 0.000 2.426 261 V HA -0.101 4.017 4.120 -0.004 0.000 0.242 261 V C 2.277 178.427 176.094 0.093 0.000 1.036 261 V CA 0.922 63.259 62.300 0.060 0.000 1.044 261 V CB -0.356 31.478 31.823 0.019 0.000 0.688 261 V HN 0.085 nan 8.190 nan 0.000 0.462 262 I N -0.214 120.385 120.570 0.048 0.000 2.252 262 I HA -0.222 3.945 4.170 -0.004 0.000 0.245 262 I C 2.416 178.601 176.117 0.114 0.000 1.102 262 I CA 1.441 62.776 61.300 0.059 0.000 1.385 262 I CB -0.382 37.626 38.000 0.014 0.000 1.064 262 I HN 0.212 nan 8.210 nan 0.000 0.414 263 L N 0.770 122.037 121.223 0.072 0.000 1.978 263 L HA -0.219 4.118 4.340 -0.004 0.000 0.218 263 L C -0.211 176.682 176.870 0.039 0.000 1.075 263 L CA 2.167 57.039 54.840 0.052 0.000 0.767 263 L CB -1.636 40.436 42.059 0.022 0.000 0.890 263 L HN 0.169 nan 8.230 nan 0.000 0.434 264 P HA -0.222 nan 4.420 nan 0.000 0.217 264 P C 0.906 178.139 177.300 -0.111 0.000 1.148 264 P CA 1.687 64.743 63.100 -0.074 0.000 0.834 264 P CB -0.065 31.574 31.700 -0.102 0.000 0.783 265 Y N -1.913 118.374 120.300 -0.021 0.000 2.314 265 Y HA -0.019 4.529 4.550 -0.004 0.000 0.294 265 Y C 2.211 178.113 175.900 0.004 0.000 1.119 265 Y CA 0.397 58.490 58.100 -0.012 0.000 1.179 265 Y CB -0.866 37.580 38.460 -0.024 0.000 1.025 265 Y HN -0.149 nan 8.280 nan 0.000 0.541 266 L N 0.809 122.127 121.223 0.157 0.000 2.027 266 L HA -0.181 4.156 4.340 -0.004 0.000 0.206 266 L C 1.980 178.918 176.870 0.114 0.000 1.074 266 L CA 1.875 56.780 54.840 0.110 0.000 0.745 266 L CB -0.642 41.472 42.059 0.092 0.000 0.898 266 L HN 0.008 nan 8.230 nan 0.000 0.433 267 K N -0.665 119.791 120.400 0.094 0.000 2.160 267 K HA -0.254 4.063 4.320 -0.004 0.000 0.206 267 K C 2.159 178.835 176.600 0.126 0.000 1.047 267 K CA 1.621 57.977 56.287 0.115 0.000 0.930 267 K CB -0.130 32.310 32.500 -0.101 0.000 0.720 267 K HN 0.103 nan 8.250 nan 0.000 0.450 268 K N 0.677 121.107 120.400 0.050 0.000 2.116 268 K HA 0.023 4.340 4.320 -0.004 0.000 0.203 268 K C 1.779 178.423 176.600 0.072 0.000 1.052 268 K CA 1.069 57.377 56.287 0.034 0.000 0.952 268 K CB -0.144 32.334 32.500 -0.037 0.000 0.729 268 K HN 0.135 nan 8.250 nan 0.000 0.446 269 A N 0.585 123.454 122.820 0.081 0.000 1.898 269 A HA -0.094 4.224 4.320 -0.004 0.000 0.216 269 A C 2.157 179.786 177.584 0.074 0.000 1.181 269 A CA 1.460 53.533 52.037 0.060 0.000 0.620 269 A CB -0.635 18.379 19.000 0.023 0.000 0.819 269 A HN 0.275 nan 8.150 nan 0.000 0.442 270 I N -0.084 120.558 120.570 0.120 0.000 2.127 270 I HA -0.314 3.853 4.170 -0.004 0.000 0.241 270 I C 2.292 178.544 176.117 0.225 0.000 1.075 270 I CA 1.731 63.137 61.300 0.177 0.000 1.334 270 I CB -0.561 37.548 38.000 0.182 0.000 1.040 270 I HN 0.319 nan 8.210 nan 0.000 0.405 271 N N 0.722 119.537 118.700 0.191 0.000 2.061 271 N HA -0.220 4.518 4.740 -0.004 0.000 0.193 271 N C 1.765 177.352 175.510 0.129 0.000 1.030 271 N CA 1.475 54.617 53.050 0.154 0.000 0.856 271 N CB -0.158 38.405 38.487 0.127 0.000 1.023 271 N HN 0.357 nan 8.380 nan 0.000 0.424 272 E N -0.368 119.891 120.200 0.098 0.000 2.150 272 E HA -0.036 4.311 4.350 -0.004 0.000 0.193 272 E C 1.867 178.505 176.600 0.063 0.000 0.985 272 E CA 0.882 57.325 56.400 0.072 0.000 0.814 272 E CB -0.046 29.691 29.700 0.061 0.000 0.752 272 E HN 0.412 nan 8.360 nan 0.000 0.466 273 A N 0.263 123.122 122.820 0.065 0.000 1.873 273 A HA -0.175 4.143 4.320 -0.004 0.000 0.215 273 A C 1.785 179.343 177.584 -0.044 0.000 1.186 273 A CA 1.115 53.158 52.037 0.010 0.000 0.616 273 A CB -0.788 18.195 19.000 -0.028 0.000 0.823 273 A HN 0.282 nan 8.150 nan 0.000 0.442 274 Y N 0.211 120.487 120.300 -0.040 0.000 2.274 274 Y HA -0.204 4.344 4.550 -0.004 0.000 0.290 274 Y C 2.347 178.206 175.900 -0.067 0.000 1.145 274 Y CA 1.823 59.886 58.100 -0.062 0.000 1.203 274 Y CB -0.405 38.008 38.460 -0.078 0.000 0.984 274 Y HN 0.410 nan 8.280 nan 0.000 0.533 275 N N -0.306 118.447 118.700 0.089 0.000 2.309 275 N HA -0.125 4.613 4.740 -0.004 0.000 0.182 275 N C 1.389 176.873 175.510 -0.043 0.000 1.018 275 N CA 0.986 54.053 53.050 0.027 0.000 0.876 275 N CB -0.041 38.465 38.487 0.033 0.000 0.972 275 N HN 0.235 nan 8.380 nan 0.000 0.434 276 K N -0.318 120.026 120.400 -0.093 0.000 2.366 276 K HA 0.074 4.391 4.320 -0.004 0.000 0.198 276 K C -0.199 176.109 176.600 -0.486 0.000 1.044 276 K CA 0.275 56.431 56.287 -0.217 0.000 0.973 276 K CB 0.488 32.898 32.500 -0.149 0.000 0.767 276 K HN -0.018 nan 8.250 nan 0.000 0.475 277 V N 1.694 121.393 119.914 -0.357 0.000 2.509 277 V HA 0.074 4.192 4.120 -0.004 0.000 0.284 277 V C -0.233 175.768 176.094 -0.155 0.000 1.047 277 V CA -0.530 61.565 62.300 -0.341 0.000 0.952 277 V CB 1.398 33.070 31.823 -0.251 0.000 0.988 277 V HN 0.146 nan 8.190 nan 0.000 0.469 278 N N 2.718 121.356 118.700 -0.104 0.000 2.818 278 N HA 0.594 5.332 4.740 -0.004 0.000 0.301 278 N C -0.083 175.427 175.510 0.000 0.000 1.821 278 N CA 0.390 53.420 53.050 -0.033 0.000 0.930 278 N CB 0.612 39.089 38.487 -0.017 0.000 1.263 278 N HN 0.998 nan 8.380 nan 0.000 0.487 279 G N -0.097 108.705 108.800 0.004 0.000 2.323 279 G HA2 0.228 4.186 3.960 -0.004 0.000 0.291 279 G HA3 0.228 4.186 3.960 -0.004 0.000 0.291 279 G C -1.843 173.074 174.900 0.028 0.000 1.278 279 G CA -0.812 44.301 45.100 0.021 0.000 0.860 279 G HN 0.102 nan 8.290 nan 0.000 0.504 280 I N 1.775 122.367 120.570 0.036 0.000 2.362 280 I HA 0.460 4.628 4.170 -0.004 0.000 0.289 280 I C -2.299 173.835 176.117 0.028 0.000 0.994 280 I CA -2.132 59.196 61.300 0.047 0.000 1.158 280 I CB 2.129 40.163 38.000 0.057 0.000 1.315 280 I HN 0.151 nan 8.210 nan 0.000 0.451 281 P HA 0.292 nan 4.420 nan 0.000 0.274 281 P C 0.055 177.376 177.300 0.034 0.000 1.237 281 P CA -0.314 62.777 63.100 -0.015 0.000 0.793 281 P CB 0.812 32.450 31.700 -0.103 0.000 0.977 282 M N -0.201 119.433 119.600 0.057 0.000 2.337 282 M HA 0.166 4.643 4.480 -0.004 0.000 0.256 282 M C 0.809 177.207 176.300 0.163 0.000 1.075 282 M CA 0.439 55.806 55.300 0.111 0.000 1.024 282 M CB 0.570 33.217 32.600 0.078 0.000 1.429 282 M HN 0.253 nan 8.290 nan 0.000 0.497 283 R N 1.243 121.809 120.500 0.110 0.000 2.574 283 R HA 0.532 4.869 4.340 -0.004 0.000 0.288 283 R C -1.610 174.740 176.300 0.084 0.000 1.004 283 R CA -0.474 55.701 56.100 0.126 0.000 0.895 283 R CB 1.811 32.156 30.300 0.074 0.000 1.191 283 R HN 0.022 nan 8.270 nan 0.000 0.444 284 I N 2.897 123.539 120.570 0.120 0.000 2.441 284 I HA 0.400 4.567 4.170 -0.004 0.000 0.295 284 I C -0.306 175.853 176.117 0.070 0.000 0.994 284 I CA -0.636 60.706 61.300 0.069 0.000 1.144 284 I CB 1.835 39.884 38.000 0.080 0.000 1.314 284 I HN 0.585 nan 8.210 nan 0.000 0.445 285 T N 4.762 119.338 114.554 0.036 0.000 2.879 285 T HA 0.466 4.813 4.350 -0.004 0.000 0.290 285 T C -0.222 174.487 174.700 0.016 0.000 0.993 285 T CA -0.472 61.649 62.100 0.036 0.000 0.975 285 T CB 2.280 71.170 68.868 0.037 0.000 0.981 285 T HN 0.243 nan 8.240 nan 0.000 0.439 286 V N 4.651 124.582 119.914 0.028 0.000 2.383 286 V HA 0.445 4.562 4.120 -0.004 0.000 0.275 286 V C -0.296 175.817 176.094 0.032 0.000 1.036 286 V CA -0.642 61.668 62.300 0.017 0.000 0.889 286 V CB 0.623 32.466 31.823 0.032 0.000 0.985 286 V HN 0.722 nan 8.190 nan 0.000 0.459 287 I N 4.294 124.881 120.570 0.029 0.000 2.412 287 I HA 0.766 4.934 4.170 -0.004 0.000 0.296 287 I C 0.275 176.449 176.117 0.096 0.000 0.987 287 I CA -0.210 61.148 61.300 0.096 0.000 1.180 287 I CB 1.845 39.982 38.000 0.228 0.000 1.340 287 I HN 0.648 nan 8.210 nan 0.000 0.455 288 A N 6.648 129.520 122.820 0.088 0.000 2.353 288 A HA 0.829 5.146 4.320 -0.004 0.000 0.299 288 A C -0.859 176.763 177.584 0.063 0.000 1.089 288 A CA -0.443 51.636 52.037 0.069 0.000 0.736 288 A CB 0.518 19.543 19.000 0.042 0.000 1.195 288 A HN 0.548 nan 8.150 nan 0.000 0.447 289 I N 3.769 124.376 120.570 0.062 0.000 2.395 289 I HA 0.305 4.473 4.170 -0.004 0.000 0.289 289 I C 0.471 176.601 176.117 0.021 0.000 1.023 289 I CA -0.042 61.282 61.300 0.039 0.000 1.350 289 I CB 0.954 38.975 38.000 0.034 0.000 1.409 289 I HN 0.553 nan 8.210 nan 0.000 0.507 290 M N 3.428 123.039 119.600 0.017 0.000 2.336 290 M HA 0.329 4.807 4.480 -0.004 0.000 0.256 290 M C 1.418 177.724 176.300 0.009 0.000 1.176 290 M CA -0.362 54.945 55.300 0.012 0.000 0.948 290 M CB 0.183 32.792 32.600 0.014 0.000 1.393 290 M HN 0.553 nan 8.290 nan 0.000 0.528 291 E N 1.084 121.291 120.200 0.010 0.000 2.033 291 E HA -0.232 4.115 4.350 -0.004 0.000 0.199 291 E C 0.764 177.370 176.600 0.010 0.000 1.011 291 E CA 1.947 58.354 56.400 0.012 0.000 0.815 291 E CB -0.204 29.505 29.700 0.016 0.000 0.755 291 E HN 0.690 nan 8.360 nan 0.000 0.451 292 D N 0.523 120.929 120.400 0.010 0.000 2.348 292 D HA -0.109 4.529 4.640 -0.004 0.000 0.248 292 D C 1.070 177.375 176.300 0.008 0.000 1.142 292 D CA 0.248 54.253 54.000 0.009 0.000 0.904 292 D CB -0.352 40.453 40.800 0.009 0.000 0.901 292 D HN 0.294 nan 8.370 nan 0.000 0.523 293 L N -1.194 120.034 121.223 0.008 0.000 5.198 293 L HA -0.312 4.026 4.340 -0.004 0.000 0.414 293 L C -0.194 176.680 176.870 0.007 0.000 0.922 293 L CA 1.350 56.193 54.840 0.006 0.000 1.585 293 L CB -1.681 40.380 42.059 0.003 0.000 1.671 293 L HN 0.287 nan 8.230 nan 0.000 0.621 294 D N 0.994 121.400 120.400 0.009 0.000 2.357 294 D HA 0.501 5.138 4.640 -0.004 0.000 0.242 294 D C 0.154 176.464 176.300 0.017 0.000 1.153 294 D CA -0.209 53.797 54.000 0.011 0.000 0.918 294 D CB 0.714 41.521 40.800 0.011 0.000 1.181 294 D HN 0.215 nan 8.370 nan 0.000 0.435 295 I N 0.001 120.583 120.570 0.020 0.000 2.428 295 I HA 0.322 4.490 4.170 -0.004 0.000 0.296 295 I C -0.533 175.604 176.117 0.034 0.000 0.985 295 I CA -1.013 60.306 61.300 0.031 0.000 1.260 295 I CB 1.171 39.190 38.000 0.032 0.000 1.389 295 I HN 0.192 nan 8.210 nan 0.000 0.484 296 L N 5.919 127.167 121.223 0.042 0.000 2.406 296 L HA 0.612 4.950 4.340 -0.004 0.000 0.272 296 L C -0.381 176.518 176.870 0.049 0.000 0.980 296 L CA 0.200 55.064 54.840 0.039 0.000 0.831 296 L CB 1.754 43.833 42.059 0.032 0.000 1.253 296 L HN 0.785 nan 8.230 nan 0.000 0.406 297 S N 3.370 119.097 115.700 0.046 0.000 2.651 297 S HA 0.922 5.389 4.470 -0.004 0.000 0.279 297 S C -1.099 173.525 174.600 0.040 0.000 1.148 297 S CA -0.814 57.416 58.200 0.051 0.000 0.837 297 S CB 2.375 65.614 63.200 0.065 0.000 1.138 297 S HN 0.612 nan 8.310 nan 0.000 0.478 298 K N -0.088 120.336 120.400 0.041 0.000 2.600 298 K HA 0.529 4.846 4.320 -0.004 0.000 0.262 298 K C -0.672 175.954 176.600 0.042 0.000 0.935 298 K CA -0.288 56.020 56.287 0.036 0.000 0.866 298 K CB 1.169 33.690 32.500 0.033 0.000 1.354 298 K HN 1.120 nan 8.250 nan 0.000 0.419 299 G N 2.255 111.079 108.800 0.040 0.000 2.788 299 G HA2 0.660 4.617 3.960 -0.004 0.000 0.293 299 G HA3 0.660 4.617 3.960 -0.004 0.000 0.293 299 G C -1.491 173.441 174.900 0.054 0.000 1.305 299 G CA -0.607 44.525 45.100 0.054 0.000 1.005 299 G HN 0.397 nan 8.290 nan 0.000 0.496 300 K N 0.002 120.457 120.400 0.092 0.000 2.501 300 K HA 0.347 4.664 4.320 -0.004 0.000 0.252 300 K C -0.741 175.906 176.600 0.078 0.000 0.934 300 K CA -0.638 55.678 56.287 0.049 0.000 0.797 300 K CB 2.579 35.135 32.500 0.093 0.000 1.270 300 K HN 0.327 nan 8.250 nan 0.000 0.431 301 K N 1.852 122.196 120.400 -0.093 0.000 2.118 301 K HA 0.427 4.744 4.320 -0.004 0.000 0.267 301 K C -1.001 175.447 176.600 -0.254 0.000 0.991 301 K CA -0.420 55.838 56.287 -0.048 0.000 0.916 301 K CB 0.716 33.173 32.500 -0.072 0.000 1.041 301 K HN 0.314 nan 8.250 nan 0.000 0.455 302 F N 1.851 121.795 119.950 -0.010 0.000 2.659 302 F HA 0.244 4.768 4.527 -0.004 0.000 0.342 302 F C 0.923 176.696 175.800 -0.045 0.000 1.168 302 F CA -0.766 57.229 58.000 -0.009 0.000 1.003 302 F CB 1.561 40.573 39.000 0.020 0.000 1.267 302 F HN 0.474 nan 8.300 nan 0.000 0.463 303 K N 0.568 120.960 120.400 -0.014 0.000 2.077 303 K HA -0.218 4.099 4.320 -0.004 0.000 0.213 303 K C 1.052 177.510 176.600 -0.235 0.000 1.051 303 K CA 1.703 57.876 56.287 -0.190 0.000 0.929 303 K CB -0.109 32.178 32.500 -0.354 0.000 0.715 303 K HN 0.594 nan 8.250 nan 0.000 0.451 304 H N -0.942 118.202 119.070 0.124 0.000 2.549 304 H HA 0.239 4.793 4.556 -0.004 0.000 0.279 304 H C 0.677 176.059 175.328 0.091 0.000 1.018 304 H CA 0.706 56.810 56.048 0.093 0.000 1.175 304 H CB 0.439 30.246 29.762 0.076 0.000 1.485 304 H HN 0.380 nan 8.280 nan 0.000 0.543 305 G N 1.198 110.118 108.800 0.201 0.000 2.730 305 G HA2 -0.177 3.780 3.960 -0.004 0.000 0.686 305 G HA3 -0.177 3.780 3.960 -0.004 0.000 0.686 305 G C -1.024 173.876 174.900 -0.001 0.000 1.343 305 G CA -0.665 44.505 45.100 0.117 0.000 0.826 305 G HN 0.144 nan 8.290 nan 0.000 0.582 306 I N 0.776 121.293 120.570 -0.088 0.000 2.436 306 I HA 0.597 4.765 4.170 -0.004 0.000 0.289 306 I C 0.753 176.845 176.117 -0.041 0.000 1.010 306 I CA -0.496 60.667 61.300 -0.228 0.000 1.098 306 I CB 1.936 39.692 38.000 -0.408 0.000 1.266 306 I HN 0.904 nan 8.210 nan 0.000 0.434 307 S N 4.633 120.266 115.700 -0.111 0.000 2.652 307 S HA 0.391 4.859 4.470 -0.004 0.000 0.270 307 S C 1.181 175.536 174.600 -0.408 0.000 1.243 307 S CA -0.592 57.528 58.200 -0.133 0.000 0.999 307 S CB 1.182 64.305 63.200 -0.129 0.000 0.973 307 S HN 0.662 nan 8.310 nan 0.000 0.544 308 I N 1.317 121.448 120.570 -0.732 0.000 2.145 308 I HA -0.254 3.914 4.170 -0.004 0.000 0.244 308 I C 1.388 176.947 176.117 -0.931 0.000 1.075 308 I CA 2.138 62.666 61.300 -1.287 0.000 1.332 308 I CB -0.922 36.521 38.000 -0.928 0.000 1.033 308 I HN 0.834 nan 8.210 nan 0.000 0.410 309 D N 0.189 120.287 120.400 -0.503 0.000 2.097 309 D HA -0.185 4.453 4.640 -0.004 0.000 0.195 309 D C 1.928 178.076 176.300 -0.253 0.000 0.989 309 D CA 1.319 55.153 54.000 -0.276 0.000 0.827 309 D CB -0.434 40.313 40.800 -0.088 0.000 0.966 309 D HN 0.328 nan 8.370 nan 0.000 0.456 310 N N -0.074 118.477 118.700 -0.248 0.000 2.512 310 N HA 0.017 4.754 4.740 -0.004 0.000 0.183 310 N C 1.319 176.697 175.510 -0.220 0.000 1.073 310 N CA 0.497 53.437 53.050 -0.183 0.000 0.911 310 N CB 0.087 38.467 38.487 -0.178 0.000 0.964 310 N HN 0.148 nan 8.380 nan 0.000 0.447 311 A N -0.722 121.890 122.820 -0.347 0.000 2.016 311 A HA -0.036 4.282 4.320 -0.004 0.000 0.217 311 A C 1.729 179.218 177.584 -0.158 0.000 1.162 311 A CA 0.504 52.386 52.037 -0.259 0.000 0.662 311 A CB -0.564 18.296 19.000 -0.232 0.000 0.812 311 A HN 0.367 nan 8.150 nan 0.000 0.450 312 Y N 0.522 120.786 120.300 -0.061 0.000 2.145 312 Y HA -0.243 4.304 4.550 -0.004 0.000 0.286 312 Y C 2.477 178.370 175.900 -0.012 0.000 1.145 312 Y CA 1.669 59.749 58.100 -0.033 0.000 1.148 312 Y CB -0.224 38.207 38.460 -0.048 0.000 0.981 312 Y HN 0.208 nan 8.280 nan 0.000 0.507 313 K N -0.017 120.467 120.400 0.141 0.000 1.991 313 K HA -0.172 4.145 4.320 -0.004 0.000 0.212 313 K C 1.990 178.637 176.600 0.079 0.000 1.049 313 K CA 1.845 58.186 56.287 0.089 0.000 0.932 313 K CB -0.683 31.855 32.500 0.063 0.000 0.717 313 K HN 0.058 nan 8.250 nan 0.000 0.441 314 V N 1.439 121.392 119.914 0.065 0.000 2.287 314 V HA -0.284 3.833 4.120 -0.004 0.000 0.248 314 V C 2.374 178.524 176.094 0.093 0.000 1.053 314 V CA 2.114 64.471 62.300 0.095 0.000 1.027 314 V CB -0.850 31.033 31.823 0.100 0.000 0.646 314 V HN 0.423 nan 8.190 nan 0.000 0.447 315 A N -0.605 122.262 122.820 0.079 0.000 1.908 315 A HA -0.290 4.027 4.320 -0.004 0.000 0.218 315 A C 2.288 179.919 177.584 0.079 0.000 1.181 315 A CA 2.060 54.145 52.037 0.081 0.000 0.627 315 A CB -0.555 18.496 19.000 0.086 0.000 0.818 315 A HN 0.637 nan 8.150 nan 0.000 0.445 316 E N -0.173 120.078 120.200 0.085 0.000 2.049 316 E HA -0.271 4.076 4.350 -0.004 0.000 0.198 316 E C 1.419 178.055 176.600 0.059 0.000 1.007 316 E CA 1.591 58.033 56.400 0.070 0.000 0.809 316 E CB -0.174 29.566 29.700 0.067 0.000 0.749 316 E HN 0.560 nan 8.360 nan 0.000 0.450 317 D N 0.584 121.023 120.400 0.064 0.000 2.087 317 D HA -0.191 4.446 4.640 -0.004 0.000 0.192 317 D C 2.224 178.557 176.300 0.054 0.000 0.993 317 D CA 1.008 55.043 54.000 0.058 0.000 0.828 317 D CB -0.541 40.298 40.800 0.066 0.000 0.968 317 D HN 0.229 nan 8.370 nan 0.000 0.448 318 L N 0.217 121.477 121.223 0.062 0.000 2.064 318 L HA -0.241 4.096 4.340 -0.004 0.000 0.216 318 L C 2.534 179.432 176.870 0.046 0.000 1.077 318 L CA 0.718 55.591 54.840 0.055 0.000 0.766 318 L CB -0.491 41.606 42.059 0.063 0.000 0.890 318 L HN 0.099 nan 8.230 nan 0.000 0.435 319 L N -0.260 120.991 121.223 0.047 0.000 2.012 319 L HA -0.207 4.130 4.340 -0.004 0.000 0.210 319 L C 2.857 179.748 176.870 0.035 0.000 1.073 319 L CA 1.728 56.592 54.840 0.040 0.000 0.748 319 L CB -0.560 41.525 42.059 0.042 0.000 0.891 319 L HN 0.132 nan 8.230 nan 0.000 0.431 320 R N -0.034 120.487 120.500 0.036 0.000 2.091 320 R HA -0.171 4.166 4.340 -0.004 0.000 0.238 320 R C 2.090 178.407 176.300 0.029 0.000 1.136 320 R CA 1.834 57.953 56.100 0.031 0.000 0.959 320 R CB -0.772 29.547 30.300 0.031 0.000 0.856 320 R HN 0.598 nan 8.270 nan 0.000 0.437 321 E N 0.765 120.984 120.200 0.031 0.000 2.110 321 E HA -0.116 4.231 4.350 -0.004 0.000 0.193 321 E C 2.162 178.777 176.600 0.025 0.000 0.988 321 E CA 0.774 57.190 56.400 0.027 0.000 0.804 321 E CB -0.138 29.579 29.700 0.029 0.000 0.745 321 E HN 0.255 nan 8.360 nan 0.000 0.458 322 L N 0.469 121.709 121.223 0.028 0.000 2.141 322 L HA -0.154 4.183 4.340 -0.004 0.000 0.209 322 L C 2.247 179.132 176.870 0.023 0.000 1.094 322 L CA 0.768 55.623 54.840 0.026 0.000 0.763 322 L CB -0.143 41.934 42.059 0.030 0.000 0.908 322 L HN 0.144 nan 8.230 nan 0.000 0.437 323 L N -1.525 119.712 121.223 0.024 0.000 2.395 323 L HA -0.073 4.265 4.340 -0.004 0.000 0.218 323 L C 2.156 179.037 176.870 0.020 0.000 1.130 323 L CA 0.136 54.989 54.840 0.021 0.000 0.826 323 L CB -0.063 42.009 42.059 0.022 0.000 0.941 323 L HN 0.042 nan 8.230 nan 0.000 0.451 324 V N -0.644 119.282 119.914 0.020 0.000 2.878 324 V HA -0.076 4.041 4.120 -0.004 0.000 0.250 324 V C 2.463 178.567 176.094 0.016 0.000 1.075 324 V CA 1.102 63.412 62.300 0.018 0.000 1.096 324 V CB -0.328 31.506 31.823 0.018 0.000 0.724 324 V HN 0.368 nan 8.190 nan 0.000 0.467 325 R N -0.072 120.439 120.500 0.017 0.000 2.090 325 R HA -0.017 4.321 4.340 -0.004 0.000 0.228 325 R C 0.627 176.936 176.300 0.015 0.000 1.110 325 R CA 0.913 57.022 56.100 0.016 0.000 0.973 325 R CB 0.049 30.360 30.300 0.017 0.000 0.869 325 R HN 0.332 nan 8.270 nan 0.000 0.440 326 D N 1.322 121.732 120.400 0.017 0.000 2.464 326 D HA 0.156 4.793 4.640 -0.004 0.000 0.243 326 D C -1.003 175.306 176.300 0.016 0.000 1.104 326 D CA -0.196 53.814 54.000 0.016 0.000 0.883 326 D CB 0.662 41.472 40.800 0.017 0.000 1.050 326 D HN -0.110 nan 8.370 nan 0.000 0.524 327 K N 2.108 122.517 120.400 0.015 0.000 2.118 327 K HA 0.462 4.779 4.320 -0.004 0.000 0.267 327 K C 0.253 176.862 176.600 0.015 0.000 0.991 327 K CA -0.746 55.550 56.287 0.015 0.000 0.916 327 K CB 1.406 33.914 32.500 0.014 0.000 1.041 327 K HN 0.295 nan 8.250 nan 0.000 0.455 328 R N 1.203 121.713 120.500 0.016 0.000 3.201 328 R HA -0.199 4.138 4.340 -0.004 0.000 0.254 328 R C -0.614 175.696 176.300 0.017 0.000 0.978 328 R CA 0.451 56.560 56.100 0.016 0.000 0.661 328 R CB -1.209 29.100 30.300 0.014 0.000 1.170 328 R HN 0.557 nan 8.270 nan 0.000 0.430 329 R N 1.009 121.520 120.500 0.018 0.000 2.647 329 R HA 0.165 4.502 4.340 -0.004 0.000 0.260 329 R C -1.338 174.974 176.300 0.019 0.000 1.154 329 R CA -0.845 55.266 56.100 0.018 0.000 1.029 329 R CB 1.159 31.469 30.300 0.016 0.000 1.262 329 R HN 0.133 nan 8.270 nan 0.000 0.437 330 N N 1.497 120.210 118.700 0.022 0.000 2.524 330 N HA 0.253 4.991 4.740 -0.004 0.000 0.283 330 N C 0.088 175.604 175.510 0.011 0.000 1.142 330 N CA -0.501 52.562 53.050 0.022 0.000 0.984 330 N CB 1.393 39.902 38.487 0.037 0.000 1.155 330 N HN 0.312 nan 8.380 nan 0.000 0.467 331 V N -0.282 119.631 119.914 -0.002 0.000 3.036 331 V HA 0.555 4.672 4.120 -0.004 0.000 0.308 331 V C 1.093 177.165 176.094 -0.037 0.000 1.070 331 V CA -0.424 61.868 62.300 -0.015 0.000 1.056 331 V CB 1.634 33.446 31.823 -0.019 0.000 1.084 331 V HN 0.755 nan 8.190 nan 0.000 0.471 332 R N 0.731 121.209 120.500 -0.038 0.000 2.428 332 R HA 0.405 4.742 4.340 -0.004 0.000 0.193 332 R C 0.713 176.968 176.300 -0.075 0.000 0.852 332 R CA 0.410 56.479 56.100 -0.053 0.000 1.055 332 R CB 0.297 30.585 30.300 -0.020 0.000 1.343 332 R HN 0.842 nan 8.270 nan 0.000 0.655 333 R N 0.787 121.266 120.500 -0.035 0.000 2.522 333 R HA 0.422 4.759 4.340 -0.004 0.000 0.283 333 R C -1.388 174.937 176.300 0.042 0.000 1.074 333 R CA -0.760 55.337 56.100 -0.005 0.000 0.925 333 R CB 0.986 31.305 30.300 0.031 0.000 1.205 333 R HN 0.197 nan 8.270 nan 0.000 0.436 334 I N 0.601 121.195 120.570 0.040 0.000 2.750 334 I HA 0.933 5.101 4.170 -0.004 0.000 0.308 334 I C 0.031 176.185 176.117 0.060 0.000 1.016 334 I CA -0.680 60.655 61.300 0.058 0.000 1.098 334 I CB 2.295 40.313 38.000 0.030 0.000 1.279 334 I HN 0.609 nan 8.210 nan 0.000 0.454 335 G N 1.701 110.472 108.800 -0.048 0.000 2.677 335 G HA2 0.618 4.575 3.960 -0.004 0.000 0.291 335 G HA3 0.618 4.575 3.960 -0.004 0.000 0.291 335 G C -2.071 172.606 174.900 -0.371 0.000 1.435 335 G CA -0.783 44.071 45.100 -0.409 0.000 0.826 335 G HN 0.744 nan 8.290 nan 0.000 0.491 336 V N -0.054 119.605 119.914 -0.426 0.000 2.823 336 V HA 0.872 4.990 4.120 -0.004 0.000 0.312 336 V C -0.782 175.162 176.094 -0.250 0.000 1.072 336 V CA -0.970 61.192 62.300 -0.229 0.000 0.937 336 V CB 1.939 33.710 31.823 -0.088 0.000 1.013 336 V HN 0.822 nan 8.190 nan 0.000 0.430 337 K N 5.561 125.889 120.400 -0.121 0.000 2.397 337 K HA 0.681 4.998 4.320 -0.004 0.000 0.253 337 K C -1.876 174.698 176.600 -0.044 0.000 0.932 337 K CA -0.703 55.550 56.287 -0.057 0.000 0.795 337 K CB 1.711 34.217 32.500 0.010 0.000 1.159 337 K HN 0.704 nan 8.250 nan 0.000 0.424 338 L N 4.287 125.480 121.223 -0.051 0.000 2.349 338 L HA 0.483 4.821 4.340 -0.004 0.000 0.278 338 L C -0.911 175.944 176.870 -0.026 0.000 0.996 338 L CA -0.812 53.980 54.840 -0.080 0.000 0.825 338 L CB 1.592 43.517 42.059 -0.222 0.000 1.243 338 L HN 0.809 nan 8.230 nan 0.000 0.412 339 D N 0.319 120.712 120.400 -0.011 0.000 2.744 339 D HA 0.321 4.958 4.640 -0.004 0.000 0.304 339 D C -0.606 175.704 176.300 0.017 0.000 1.179 339 D CA -0.980 53.024 54.000 0.007 0.000 1.024 339 D CB 0.564 41.367 40.800 0.005 0.000 1.453 339 D HN 0.349 nan 8.370 nan 0.000 0.529 340 N N -1.469 117.243 118.700 0.021 0.000 2.727 340 N HA -0.153 4.584 4.740 -0.004 0.000 0.251 340 N C -1.185 174.343 175.510 0.031 0.000 1.040 340 N CA 0.248 53.314 53.050 0.025 0.000 0.712 340 N CB -1.423 37.080 38.487 0.026 0.000 0.912 340 N HN 0.443 nan 8.380 nan 0.000 0.545 341 I N 0.896 121.488 120.570 0.037 0.000 2.496 341 I HA 0.161 4.329 4.170 -0.004 0.000 0.285 341 I C 0.828 176.970 176.117 0.042 0.000 1.080 341 I CA 0.013 61.337 61.300 0.040 0.000 1.404 341 I CB 0.570 38.605 38.000 0.058 0.000 1.403 341 I HN 0.168 nan 8.210 nan 0.000 0.539 342 I N 7.513 128.108 120.570 0.040 0.000 2.325 342 I HA 0.285 4.453 4.170 -0.004 0.000 0.291 342 I C 0.058 176.199 176.117 0.041 0.000 1.019 342 I CA -0.217 61.109 61.300 0.042 0.000 1.302 342 I CB 0.333 38.362 38.000 0.048 0.000 1.401 342 I HN 0.381 nan 8.210 nan 0.000 0.485 343 I N 6.175 126.769 120.570 0.041 0.000 2.677 343 I HA 0.351 4.519 4.170 -0.004 0.000 0.305 343 I C 0.606 176.744 176.117 0.035 0.000 0.988 343 I CA -0.462 60.862 61.300 0.040 0.000 1.260 343 I CB 0.873 38.900 38.000 0.045 0.000 1.410 343 I HN 0.731 nan 8.210 nan 0.000 0.523 344 N N 0.000 118.718 118.700 0.030 0.000 1.763 344 N HA 0.000 4.737 4.740 -0.004 0.000 0.220 344 N CA 0.000 53.065 53.050 0.025 0.000 0.885 344 N CB 0.000 38.502 38.487 0.025 0.000 1.341 344 N HN 0.000 nan 8.380 nan 0.000 0.667