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 1bob_1_A DATA FIRST_RESID 6 DATA SEQUENCE FKPETWTSSA NEALRVSIVG ENAVQFSPLF TYPIYGDSEK IYGYKDLIIH DATA SEQUENCE LAFDSVTFKP YVNVKYSAKL GDDNIVDVEK KLLSFLPKDD VIVRDEAKWV DATA SEQUENCE DCFAEERKTH NLSDVFEKVS EYSLNGEEFV VYKSSLVDDF ARRMHRRVQI DATA SEQUENCE FSLLFIEAAN YIDETDPSWQ IYWLLNKKTK ELIGFVTTYK YWHYXXXXXX DATA SEQUENCE XXXIDKKFRA KISQFLIFPP YQNKGHGSCL YEAIIQSWLE DKSITEITVE DATA SEQUENCE DPNEAFDDLR DRNDIQRLRK LGYDAVFQKH SDLSDEFLES SRKSLKLEER DATA SEQUENCE QFNRLVEMLL LLNNS 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.899 175.800 0.165 0.000 0.967 6 F CA 0.000 58.078 58.000 0.130 0.000 1.383 6 F CB 0.000 39.066 39.000 0.110 0.000 1.145 7 K N 2.538 122.850 120.400 -0.147 0.000 6.281 7 K HA -0.083 4.239 4.320 0.003 0.000 0.629 7 K C -2.532 173.767 176.600 -0.501 0.000 1.517 7 K CA 0.724 56.866 56.287 -0.240 0.000 1.607 7 K CB -0.961 31.464 32.500 -0.124 0.000 1.837 7 K HN 0.322 nan 8.250 nan 0.000 0.354 8 P HA -0.138 nan 4.420 nan 0.000 0.239 8 P C 0.088 177.436 177.300 0.080 0.000 1.184 8 P CA 1.023 64.060 63.100 -0.105 0.000 0.760 8 P CB 0.352 32.153 31.700 0.168 0.000 0.884 9 E N -0.156 120.022 120.200 -0.037 0.000 2.358 9 E HA -0.079 4.273 4.350 0.003 0.000 0.195 9 E C 1.924 178.456 176.600 -0.113 0.000 1.010 9 E CA 1.381 57.764 56.400 -0.028 0.000 0.856 9 E CB -1.245 28.428 29.700 -0.045 0.000 0.795 9 E HN 0.372 nan 8.360 nan 0.000 0.504 10 T N -2.653 111.748 114.554 -0.255 0.000 3.035 10 T HA -0.107 4.245 4.350 0.003 0.000 0.268 10 T C 1.071 175.331 174.700 -0.734 0.000 1.109 10 T CA 0.445 62.245 62.100 -0.499 0.000 1.119 10 T CB -0.300 68.189 68.868 -0.632 0.000 0.900 10 T HN 0.298 nan 8.240 nan 0.000 0.503 11 W N 1.492 122.723 121.300 -0.115 0.000 3.127 11 W HA 0.403 5.065 4.660 0.004 0.000 0.344 11 W C 0.127 176.612 176.519 -0.056 0.000 1.151 11 W CA -0.687 56.567 57.345 -0.152 0.000 1.765 11 W CB 0.334 29.613 29.460 -0.303 0.000 1.085 11 W HN 0.002 nan 8.180 nan 0.000 0.596 12 T N 1.073 115.730 114.554 0.171 0.000 2.823 12 T HA 0.568 4.920 4.350 0.003 0.000 0.279 12 T C -0.083 174.648 174.700 0.051 0.000 0.998 12 T CA -0.518 61.701 62.100 0.198 0.000 0.994 12 T CB 1.687 70.684 68.868 0.214 0.000 0.960 12 T HN -0.118 nan 8.240 nan 0.000 0.448 13 S N 0.944 116.660 115.700 0.028 0.000 2.556 13 S HA 0.635 5.107 4.470 0.003 0.000 0.271 13 S C -0.504 174.066 174.600 -0.050 0.000 1.135 13 S CA -0.941 57.237 58.200 -0.037 0.000 0.858 13 S CB 1.773 64.926 63.200 -0.079 0.000 1.114 13 S HN 0.544 nan 8.310 nan 0.000 0.468 14 S N 0.965 116.631 115.700 -0.057 0.000 2.505 14 S HA 0.486 4.958 4.470 0.003 0.000 0.276 14 S C 1.385 175.926 174.600 -0.099 0.000 1.274 14 S CA -0.159 58.008 58.200 -0.055 0.000 1.053 14 S CB 0.282 63.456 63.200 -0.043 0.000 0.919 14 S HN 1.268 nan 8.310 nan 0.000 0.490 15 A N 5.496 128.254 122.820 -0.103 0.000 2.019 15 A HA -0.081 4.241 4.320 0.003 0.000 0.219 15 A C 2.031 179.547 177.584 -0.113 0.000 1.164 15 A CA 1.228 53.164 52.037 -0.167 0.000 0.644 15 A CB -0.480 18.457 19.000 -0.104 0.000 0.805 15 A HN 0.896 nan 8.150 nan 0.000 0.449 16 N N -0.056 118.602 118.700 -0.071 0.000 2.270 16 N HA -0.107 4.635 4.740 0.003 0.000 0.181 16 N C 1.449 176.912 175.510 -0.078 0.000 1.016 16 N CA 1.416 54.423 53.050 -0.072 0.000 0.870 16 N CB -0.175 38.274 38.487 -0.062 0.000 0.979 16 N HN 0.688 nan 8.380 nan 0.000 0.431 17 E N 0.668 120.819 120.200 -0.081 0.000 2.190 17 E HA 0.104 4.456 4.350 0.003 0.000 0.191 17 E C 1.812 178.344 176.600 -0.114 0.000 0.978 17 E CA 0.364 56.716 56.400 -0.080 0.000 0.839 17 E CB 0.099 29.759 29.700 -0.066 0.000 0.787 17 E HN 0.258 nan 8.360 nan 0.000 0.473 18 A N 1.361 124.092 122.820 -0.149 0.000 1.929 18 A HA -0.029 4.293 4.320 0.003 0.000 0.216 18 A C 1.239 178.689 177.584 -0.222 0.000 1.176 18 A CA 0.277 52.196 52.037 -0.197 0.000 0.628 18 A CB -0.160 18.692 19.000 -0.246 0.000 0.816 18 A HN 0.179 nan 8.150 nan 0.000 0.444 19 L N 1.093 122.201 121.223 -0.193 0.000 2.315 19 L HA 0.468 4.810 4.340 0.003 0.000 0.283 19 L C -0.485 176.282 176.870 -0.172 0.000 1.089 19 L CA -0.114 54.620 54.840 -0.176 0.000 0.833 19 L CB 0.381 42.373 42.059 -0.111 0.000 1.170 19 L HN 0.194 nan 8.230 nan 0.000 0.442 20 R N 3.861 124.229 120.500 -0.221 0.000 2.310 20 R HA 0.629 4.971 4.340 0.003 0.000 0.324 20 R C -1.044 175.133 176.300 -0.205 0.000 0.955 20 R CA -0.497 55.481 56.100 -0.203 0.000 0.830 20 R CB 1.703 31.871 30.300 -0.221 0.000 1.154 20 R HN 0.467 nan 8.270 nan 0.000 0.458 21 V N 1.882 121.610 119.914 -0.310 0.000 2.612 21 V HA 0.696 4.818 4.120 0.003 0.000 0.301 21 V C -0.149 175.575 176.094 -0.617 0.000 1.046 21 V CA -0.634 61.431 62.300 -0.393 0.000 0.946 21 V CB 1.796 33.379 31.823 -0.401 0.000 1.003 21 V HN 0.949 nan 8.190 nan 0.000 0.459 22 S N 3.265 118.819 115.700 -0.242 0.000 2.533 22 S HA 0.715 5.187 4.470 0.003 0.000 0.271 22 S C -1.223 173.503 174.600 0.210 0.000 1.143 22 S CA -0.720 57.450 58.200 -0.049 0.000 0.891 22 S CB 1.341 64.552 63.200 0.018 0.000 1.105 22 S HN 0.468 nan 8.310 nan 0.000 0.468 23 I N 2.430 123.181 120.570 0.300 0.000 2.339 23 I HA 0.435 4.607 4.170 0.003 0.000 0.290 23 I C -0.875 175.303 176.117 0.102 0.000 0.994 23 I CA -0.999 60.407 61.300 0.176 0.000 1.191 23 I CB 1.821 39.902 38.000 0.136 0.000 1.343 23 I HN 0.497 nan 8.210 nan 0.000 0.458 24 V N 6.324 126.265 119.914 0.045 0.000 2.347 24 V HA 0.635 4.757 4.120 0.003 0.000 0.280 24 V C 0.563 176.598 176.094 -0.098 0.000 1.021 24 V CA -0.070 62.248 62.300 0.031 0.000 0.847 24 V CB 0.739 32.660 31.823 0.164 0.000 0.990 24 V HN 1.020 nan 8.190 nan 0.000 0.444 25 G N 2.754 111.539 108.800 -0.026 0.000 2.710 25 G HA2 0.147 4.109 3.960 0.003 0.000 0.198 25 G HA3 0.147 4.109 3.960 0.003 0.000 0.198 25 G C 0.791 175.696 174.900 0.008 0.000 1.797 25 G CA 0.444 45.523 45.100 -0.037 0.000 0.759 25 G HN 0.526 nan 8.290 nan 0.000 0.808 26 E N 0.571 120.795 120.200 0.039 0.000 2.153 26 E HA -0.043 4.309 4.350 0.003 0.000 0.194 26 E C 0.071 176.698 176.600 0.046 0.000 0.988 26 E CA 1.294 57.720 56.400 0.043 0.000 0.811 26 E CB -0.077 29.657 29.700 0.057 0.000 0.746 26 E HN 0.546 nan 8.360 nan 0.000 0.466 27 N N -2.304 116.429 118.700 0.057 0.000 3.043 27 N HA 0.284 5.026 4.740 0.003 0.000 0.243 27 N C -1.567 173.989 175.510 0.077 0.000 1.347 27 N CA -0.363 52.724 53.050 0.062 0.000 0.896 27 N CB 1.085 39.608 38.487 0.059 0.000 1.501 27 N HN 0.018 nan 8.380 nan 0.000 0.504 28 A N 0.431 123.301 122.820 0.084 0.000 2.396 28 A HA 0.473 4.794 4.320 0.003 0.000 0.279 28 A C -0.153 177.498 177.584 0.111 0.000 1.165 28 A CA -0.567 51.531 52.037 0.102 0.000 0.824 28 A CB -0.144 18.915 19.000 0.099 0.000 1.100 28 A HN 0.872 nan 8.150 nan 0.000 0.516 29 V N 4.522 124.522 119.914 0.143 0.000 2.328 29 V HA 0.374 4.496 4.120 0.003 0.000 0.278 29 V C -0.037 176.223 176.094 0.277 0.000 1.021 29 V CA -0.423 61.985 62.300 0.180 0.000 0.838 29 V CB 0.960 32.868 31.823 0.143 0.000 0.999 29 V HN 0.970 nan 8.190 nan 0.000 0.447 30 Q N 5.940 125.865 119.800 0.208 0.000 2.243 30 Q HA 0.657 4.999 4.340 0.003 0.000 0.252 30 Q C -1.260 174.885 176.000 0.241 0.000 0.909 30 Q CA -0.558 55.316 55.803 0.119 0.000 0.922 30 Q CB 1.475 30.252 28.738 0.065 0.000 1.215 30 Q HN 0.854 nan 8.270 nan 0.000 0.427 31 F N -0.822 119.207 119.950 0.130 0.000 2.685 31 F HA 0.644 5.173 4.527 0.003 0.000 0.315 31 F C -0.952 174.946 175.800 0.163 0.000 1.126 31 F CA -1.183 56.901 58.000 0.141 0.000 0.950 31 F CB 1.130 40.227 39.000 0.162 0.000 1.360 31 F HN 0.245 nan 8.300 nan 0.000 0.469 32 S N 2.010 117.905 115.700 0.324 0.000 2.608 32 S HA 0.658 5.129 4.470 0.003 0.000 0.291 32 S C -2.645 172.129 174.600 0.290 0.000 1.146 32 S CA -1.195 57.114 58.200 0.182 0.000 1.043 32 S CB 1.473 64.730 63.200 0.095 0.000 1.037 32 S HN 0.546 nan 8.310 nan 0.000 0.520 33 P HA 0.276 nan 4.420 nan 0.000 0.277 33 P C 0.116 177.249 177.300 -0.277 0.000 1.240 33 P CA -0.467 62.443 63.100 -0.318 0.000 0.798 33 P CB 0.830 32.317 31.700 -0.355 0.000 0.979 34 L N 0.161 121.098 121.223 -0.476 0.000 2.249 34 L HA 0.135 4.477 4.340 0.003 0.000 0.207 34 L C 0.398 176.699 176.870 -0.949 0.000 1.090 34 L CA 1.088 55.592 54.840 -0.559 0.000 0.802 34 L CB -0.197 41.578 42.059 -0.474 0.000 0.947 34 L HN 0.279 nan 8.230 nan 0.000 0.453 35 F N -1.440 118.406 119.950 -0.172 0.000 2.569 35 F HA 0.290 4.819 4.527 0.003 0.000 0.312 35 F C 0.697 176.365 175.800 -0.221 0.000 1.109 35 F CA -0.778 57.153 58.000 -0.115 0.000 0.919 35 F CB 1.706 40.638 39.000 -0.113 0.000 1.211 35 F HN -0.260 nan 8.300 nan 0.000 0.446 36 T N -2.930 111.648 114.554 0.040 0.000 3.041 36 T HA -0.003 4.349 4.350 0.003 0.000 0.276 36 T C 1.424 176.096 174.700 -0.046 0.000 0.948 36 T CA 0.202 62.277 62.100 -0.041 0.000 0.885 36 T CB -0.659 68.252 68.868 0.072 0.000 1.175 36 T HN 0.560 nan 8.240 nan 0.000 0.529 37 Y N 2.388 122.695 120.300 0.011 0.000 2.256 37 Y HA 0.167 4.718 4.550 0.003 0.000 0.288 37 Y C -1.133 174.706 175.900 -0.103 0.000 1.155 37 Y CA 0.680 58.772 58.100 -0.014 0.000 1.203 37 Y CB -2.126 36.344 38.460 0.018 0.000 0.980 37 Y HN 0.222 nan 8.280 nan 0.000 0.530 38 P HA -0.119 nan 4.420 nan 0.000 0.220 38 P C 1.212 178.192 177.300 -0.533 0.000 1.148 38 P CA 1.853 64.618 63.100 -0.558 0.000 0.803 38 P CB 0.009 31.259 31.700 -0.751 0.000 0.782 39 I N -3.600 116.565 120.570 -0.675 0.000 2.685 39 I HA -0.055 4.117 4.170 0.003 0.000 0.251 39 I C 1.076 176.851 176.117 -0.571 0.000 1.102 39 I CA 0.769 61.582 61.300 -0.812 0.000 1.442 39 I CB -0.261 37.071 38.000 -1.114 0.000 1.194 39 I HN -0.203 nan 8.210 nan 0.000 0.448 40 Y N 1.862 122.110 120.300 -0.086 0.000 2.583 40 Y HA 0.491 5.043 4.550 0.003 0.000 0.294 40 Y C 0.982 176.901 175.900 0.032 0.000 1.170 40 Y CA -0.282 57.809 58.100 -0.015 0.000 1.265 40 Y CB -0.224 38.213 38.460 -0.038 0.000 1.119 40 Y HN 0.229 nan 8.280 nan 0.000 0.522 41 G N 0.050 108.926 108.800 0.126 0.000 2.733 41 G HA2 -0.254 3.708 3.960 0.003 0.000 0.686 41 G HA3 -0.254 3.708 3.960 0.003 0.000 0.686 41 G C 0.120 175.121 174.900 0.168 0.000 1.373 41 G CA -0.365 44.818 45.100 0.137 0.000 0.838 41 G HN 0.209 nan 8.290 nan 0.000 0.588 42 D N 0.150 120.623 120.400 0.122 0.000 2.158 42 D HA -0.162 4.480 4.640 0.003 0.000 0.197 42 D C 2.748 179.076 176.300 0.046 0.000 0.995 42 D CA 2.305 56.339 54.000 0.056 0.000 0.846 42 D CB -0.219 40.574 40.800 -0.012 0.000 0.941 42 D HN 0.860 nan 8.370 nan 0.000 0.456 43 S N -0.245 115.490 115.700 0.060 0.000 2.522 43 S HA -0.082 4.390 4.470 0.003 0.000 0.227 43 S C 0.694 175.335 174.600 0.068 0.000 0.986 43 S CA 0.338 58.566 58.200 0.048 0.000 0.929 43 S CB -0.233 62.990 63.200 0.039 0.000 0.769 43 S HN 0.297 nan 8.310 nan 0.000 0.529 44 E N 0.430 120.696 120.200 0.110 0.000 2.440 44 E HA -0.148 4.204 4.350 0.003 0.000 0.246 44 E C -0.832 175.804 176.600 0.060 0.000 1.165 44 E CA 0.533 57.002 56.400 0.116 0.000 0.726 44 E CB -0.837 28.934 29.700 0.118 0.000 1.271 44 E HN 0.435 nan 8.360 nan 0.000 0.397 45 K N 0.104 120.541 120.400 0.061 0.000 2.375 45 K HA 0.583 4.905 4.320 0.003 0.000 0.249 45 K C -0.228 176.395 176.600 0.039 0.000 0.942 45 K CA -0.733 55.575 56.287 0.035 0.000 0.806 45 K CB 1.728 34.258 32.500 0.050 0.000 1.227 45 K HN 0.025 nan 8.250 nan 0.000 0.430 46 I N 2.458 123.026 120.570 -0.002 0.000 2.406 46 I HA 0.254 4.425 4.170 0.003 0.000 0.290 46 I C -0.937 175.271 176.117 0.153 0.000 0.999 46 I CA -1.073 60.227 61.300 -0.001 0.000 1.124 46 I CB 1.284 39.135 38.000 -0.248 0.000 1.289 46 I HN 0.448 nan 8.210 nan 0.000 0.441 47 Y N 4.690 125.049 120.300 0.099 0.000 2.360 47 Y HA 0.655 5.207 4.550 0.003 0.000 0.337 47 Y C 0.787 176.817 175.900 0.217 0.000 1.039 47 Y CA -0.359 57.831 58.100 0.150 0.000 1.109 47 Y CB 1.868 40.394 38.460 0.109 0.000 1.201 47 Y HN 0.735 nan 8.280 nan 0.000 0.458 48 G N 3.040 111.543 108.800 -0.495 0.000 2.154 48 G HA2 -0.216 3.746 3.960 0.003 0.000 0.186 48 G HA3 -0.216 3.746 3.960 0.003 0.000 0.186 48 G C -1.127 173.657 174.900 -0.192 0.000 1.000 48 G CA -0.165 44.672 45.100 -0.439 0.000 0.664 48 G HN 0.562 nan 8.290 nan 0.000 0.513 49 Y N -0.286 120.031 120.300 0.028 0.000 2.492 49 Y HA 0.694 5.246 4.550 0.003 0.000 0.346 49 Y C 0.118 175.993 175.900 -0.042 0.000 0.997 49 Y CA -1.204 56.898 58.100 0.003 0.000 1.025 49 Y CB 1.930 40.265 38.460 -0.208 0.000 1.263 49 Y HN 0.107 nan 8.280 nan 0.000 0.454 50 K N 1.814 122.235 120.400 0.035 0.000 2.221 50 K HA 0.355 4.677 4.320 0.003 0.000 0.258 50 K C -1.033 175.534 176.600 -0.054 0.000 0.944 50 K CA -0.422 55.699 56.287 -0.276 0.000 0.823 50 K CB 0.879 32.973 32.500 -0.676 0.000 1.113 50 K HN 0.767 nan 8.250 nan 0.000 0.431 51 D N 1.775 122.116 120.400 -0.098 0.000 2.772 51 D HA -0.226 4.416 4.640 0.003 0.000 0.233 51 D C -0.243 176.066 176.300 0.015 0.000 1.143 51 D CA 0.729 54.703 54.000 -0.043 0.000 0.700 51 D CB -1.041 39.740 40.800 -0.032 0.000 1.076 51 D HN 0.520 nan 8.370 nan 0.000 0.430 52 L N 0.159 121.384 121.223 0.003 0.000 2.490 52 L HA 0.261 4.603 4.340 0.003 0.000 0.274 52 L C 0.468 177.287 176.870 -0.085 0.000 1.201 52 L CA 0.519 55.348 54.840 -0.018 0.000 0.869 52 L CB 0.326 42.308 42.059 -0.128 0.000 1.123 52 L HN 0.083 nan 8.230 nan 0.000 0.484 53 I N 6.025 126.540 120.570 -0.091 0.000 2.611 53 I HA 0.279 4.451 4.170 0.003 0.000 0.287 53 I C -0.853 175.133 176.117 -0.219 0.000 1.184 53 I CA -0.276 60.914 61.300 -0.182 0.000 1.054 53 I CB 2.023 39.938 38.000 -0.142 0.000 1.257 53 I HN 0.423 nan 8.210 nan 0.000 0.435 54 I N 5.143 125.533 120.570 -0.301 0.000 2.354 54 I HA 0.340 4.512 4.170 0.003 0.000 0.286 54 I C -0.289 175.637 176.117 -0.319 0.000 1.007 54 I CA -0.550 60.603 61.300 -0.245 0.000 1.167 54 I CB 0.796 38.671 38.000 -0.208 0.000 1.320 54 I HN 0.424 nan 8.210 nan 0.000 0.458 55 H N 6.524 125.513 119.070 -0.134 0.000 2.517 55 H HA 0.430 4.988 4.556 0.003 0.000 0.317 55 H C -0.924 174.274 175.328 -0.216 0.000 1.080 55 H CA -0.655 55.310 56.048 -0.138 0.000 1.301 55 H CB 2.492 32.211 29.762 -0.072 0.000 1.425 55 H HN 0.301 nan 8.280 nan 0.000 0.471 56 L N 3.383 124.536 121.223 -0.116 0.000 2.372 56 L HA 0.598 4.940 4.340 0.003 0.000 0.274 56 L C -1.039 175.669 176.870 -0.270 0.000 0.988 56 L CA -0.526 54.161 54.840 -0.254 0.000 0.833 56 L CB 1.030 42.967 42.059 -0.204 0.000 1.236 56 L HN 0.673 nan 8.230 nan 0.000 0.410 57 A N 4.210 126.775 122.820 -0.424 0.000 2.413 57 A HA 0.907 5.229 4.320 0.003 0.000 0.307 57 A C -1.600 175.702 177.584 -0.470 0.000 1.087 57 A CA -0.381 51.471 52.037 -0.308 0.000 0.750 57 A CB 0.997 19.825 19.000 -0.286 0.000 1.296 57 A HN 0.527 nan 8.150 nan 0.000 0.423 58 F N 0.248 120.245 119.950 0.079 0.000 2.565 58 F HA 0.398 4.927 4.527 0.003 0.000 0.313 58 F C -0.002 175.688 175.800 -0.184 0.000 1.091 58 F CA -0.603 57.397 58.000 0.000 0.000 0.915 58 F CB 1.958 40.808 39.000 -0.250 0.000 1.208 58 F HN 0.663 nan 8.300 nan 0.000 0.453 59 D N 0.649 120.980 120.400 -0.115 0.000 2.424 59 D HA 0.081 4.723 4.640 0.003 0.000 0.244 59 D C 1.180 177.084 176.300 -0.660 0.000 1.134 59 D CA 0.317 53.922 54.000 -0.657 0.000 0.881 59 D CB 1.359 41.531 40.800 -1.048 0.000 1.191 59 D HN 0.509 nan 8.370 nan 0.000 0.445 60 S N 1.957 117.364 115.700 -0.488 0.000 2.469 60 S HA -0.131 4.341 4.470 0.003 0.000 0.238 60 S C 1.515 176.063 174.600 -0.086 0.000 0.998 60 S CA 1.019 59.045 58.200 -0.289 0.000 0.957 60 S CB -0.138 63.028 63.200 -0.056 0.000 0.764 60 S HN 0.363 nan 8.310 nan 0.000 0.514 61 V N 1.807 121.615 119.914 -0.176 0.000 2.627 61 V HA 0.033 4.154 4.120 0.003 0.000 0.239 61 V C 2.878 178.878 176.094 -0.157 0.000 1.077 61 V CA 1.535 63.775 62.300 -0.101 0.000 1.103 61 V CB -0.618 31.084 31.823 -0.202 0.000 0.802 61 V HN 0.766 nan 8.190 nan 0.000 0.482 62 T N -4.095 110.294 114.554 -0.275 0.000 3.057 62 T HA 0.092 4.444 4.350 0.003 0.000 0.254 62 T C 0.834 175.650 174.700 0.193 0.000 1.094 62 T CA 0.010 62.004 62.100 -0.176 0.000 1.088 62 T CB -0.261 68.506 68.868 -0.167 0.000 0.934 62 T HN 0.171 nan 8.240 nan 0.000 0.497 63 F N 0.637 120.592 119.950 0.008 0.000 3.080 63 F HA -0.111 4.418 4.527 0.003 0.000 0.292 63 F C 0.446 176.477 175.800 0.385 0.000 0.891 63 F CA -0.116 58.011 58.000 0.212 0.000 1.086 63 F CB -1.834 37.231 39.000 0.109 0.000 1.095 63 F HN 0.209 nan 8.300 nan 0.000 0.633 64 K N 2.150 122.756 120.400 0.343 0.000 2.412 64 K HA 0.317 4.639 4.320 0.003 0.000 0.284 64 K C -2.532 174.395 176.600 0.544 0.000 1.046 64 K CA -1.526 55.020 56.287 0.432 0.000 0.999 64 K CB 0.571 33.322 32.500 0.418 0.000 0.941 64 K HN -0.100 nan 8.250 nan 0.000 0.474 65 P HA 0.112 nan 4.420 nan 0.000 0.275 65 P C -1.694 175.508 177.300 -0.163 0.000 1.228 65 P CA -0.187 62.857 63.100 -0.093 0.000 0.786 65 P CB 0.393 32.047 31.700 -0.077 0.000 0.927 66 Y N 2.290 122.177 120.300 -0.689 0.000 2.386 66 Y HA 0.566 5.118 4.550 0.003 0.000 0.334 66 Y C -1.761 173.796 175.900 -0.572 0.000 1.002 66 Y CA -0.827 56.764 58.100 -0.848 0.000 1.068 66 Y CB 1.361 38.725 38.460 -1.827 0.000 1.203 66 Y HN 0.098 nan 8.280 nan 0.000 0.443 67 V N 6.359 125.630 119.914 -1.072 0.000 2.680 67 V HA 0.516 4.638 4.120 0.003 0.000 0.309 67 V C -0.999 174.575 176.094 -0.866 0.000 1.052 67 V CA -0.998 60.845 62.300 -0.761 0.000 0.908 67 V CB 2.027 33.615 31.823 -0.392 0.000 1.001 67 V HN 0.847 nan 8.190 nan 0.000 0.431 68 N N 2.470 120.883 118.700 -0.478 0.000 2.655 68 N HA 0.328 5.070 4.740 0.003 0.000 0.277 68 N C -1.842 173.636 175.510 -0.053 0.000 1.177 68 N CA -0.192 52.705 53.050 -0.255 0.000 0.882 68 N CB 2.065 40.443 38.487 -0.181 0.000 1.481 68 N HN 0.399 nan 8.380 nan 0.000 0.547 69 V N 3.452 123.348 119.914 -0.032 0.000 2.407 69 V HA 0.440 4.562 4.120 0.003 0.000 0.278 69 V C 0.035 176.188 176.094 0.098 0.000 1.037 69 V CA -0.140 62.181 62.300 0.035 0.000 0.900 69 V CB 1.255 33.118 31.823 0.067 0.000 0.983 69 V HN 0.479 nan 8.190 nan 0.000 0.459 70 K N 4.569 125.039 120.400 0.118 0.000 2.422 70 K HA 0.758 5.080 4.320 0.003 0.000 0.251 70 K C -1.653 175.068 176.600 0.201 0.000 0.933 70 K CA -0.750 55.577 56.287 0.068 0.000 0.798 70 K CB 2.635 35.163 32.500 0.046 0.000 1.238 70 K HN 0.737 nan 8.250 nan 0.000 0.428 71 Y N -2.224 118.110 120.300 0.056 0.000 2.592 71 Y HA 0.226 4.778 4.550 0.003 0.000 0.334 71 Y C 0.608 176.540 175.900 0.054 0.000 1.136 71 Y CA -1.102 57.042 58.100 0.073 0.000 1.042 71 Y CB 0.809 39.389 38.460 0.201 0.000 1.325 71 Y HN 0.531 nan 8.280 nan 0.000 0.457 72 S N 0.851 116.644 115.700 0.155 0.000 2.388 72 S HA 0.648 5.119 4.470 0.003 0.000 0.223 72 S C 0.642 175.330 174.600 0.147 0.000 1.034 72 S CA 0.693 58.933 58.200 0.068 0.000 0.963 72 S CB -0.054 63.156 63.200 0.017 0.000 0.827 72 S HN 1.317 nan 8.310 nan 0.000 0.481 73 A N 0.375 123.367 122.820 0.287 0.000 2.593 73 A HA 0.823 5.145 4.320 0.003 0.000 0.290 73 A C -1.140 176.748 177.584 0.507 0.000 1.126 73 A CA -0.878 51.391 52.037 0.386 0.000 0.695 73 A CB 1.510 20.748 19.000 0.398 0.000 1.290 73 A HN 0.325 nan 8.150 nan 0.000 0.414 74 K N 0.443 121.048 120.400 0.342 0.000 2.546 74 K HA 0.556 4.878 4.320 0.003 0.000 0.264 74 K C -1.726 174.722 176.600 -0.254 0.000 0.937 74 K CA -0.750 55.497 56.287 -0.067 0.000 0.833 74 K CB 1.374 33.631 32.500 -0.404 0.000 1.378 74 K HN 0.503 nan 8.250 nan 0.000 0.432 75 L N 2.138 123.068 121.223 -0.489 0.000 2.452 75 L HA 0.283 4.625 4.340 0.003 0.000 0.267 75 L C 1.477 178.146 176.870 -0.335 0.000 1.188 75 L CA 0.883 55.400 54.840 -0.539 0.000 0.821 75 L CB 1.063 42.757 42.059 -0.609 0.000 1.102 75 L HN 0.987 nan 8.230 nan 0.000 0.470 76 G N 0.419 109.061 108.800 -0.264 0.000 3.042 76 G HA2 -0.005 3.956 3.960 0.003 0.000 0.212 76 G HA3 -0.005 3.956 3.960 0.003 0.000 0.212 76 G C 0.237 175.058 174.900 -0.132 0.000 1.166 76 G CA -0.251 44.748 45.100 -0.168 0.000 0.767 76 G HN 0.629 nan 8.290 nan 0.000 0.546 77 D N 0.904 121.219 120.400 -0.141 0.000 2.449 77 D HA 0.028 4.669 4.640 0.003 0.000 0.236 77 D C 0.712 176.979 176.300 -0.055 0.000 1.149 77 D CA -0.021 53.931 54.000 -0.080 0.000 0.878 77 D CB 0.995 41.769 40.800 -0.042 0.000 1.198 77 D HN -0.078 nan 8.370 nan 0.000 0.446 78 D N 0.738 121.120 120.400 -0.030 0.000 2.078 78 D HA -0.132 4.510 4.640 0.003 0.000 0.193 78 D C 0.600 176.900 176.300 0.001 0.000 0.990 78 D CA 1.156 55.146 54.000 -0.016 0.000 0.827 78 D CB -0.204 40.591 40.800 -0.009 0.000 0.975 78 D HN 0.417 nan 8.370 nan 0.000 0.451 79 N N 0.294 119.004 118.700 0.017 0.000 2.509 79 N HA 0.051 4.792 4.740 0.003 0.000 0.239 79 N C -0.551 174.997 175.510 0.064 0.000 1.215 79 N CA -0.257 52.817 53.050 0.040 0.000 0.882 79 N CB 0.345 38.858 38.487 0.044 0.000 1.189 79 N HN 0.095 nan 8.380 nan 0.000 0.490 80 I N 1.632 122.224 120.570 0.037 0.000 2.379 80 I HA 0.047 4.219 4.170 0.003 0.000 0.290 80 I C 0.690 176.861 176.117 0.090 0.000 1.063 80 I CA -0.341 60.984 61.300 0.042 0.000 1.351 80 I CB 0.648 38.592 38.000 -0.094 0.000 1.410 80 I HN -0.061 nan 8.210 nan 0.000 0.505 81 V N 7.390 127.400 119.914 0.161 0.000 2.694 81 V HA -0.070 4.052 4.120 0.003 0.000 0.306 81 V C 0.570 176.796 176.094 0.221 0.000 1.054 81 V CA 0.162 62.570 62.300 0.180 0.000 1.161 81 V CB 0.806 32.752 31.823 0.205 0.000 0.916 81 V HN 0.716 nan 8.190 nan 0.000 0.490 82 D N 5.497 125.998 120.400 0.169 0.000 2.435 82 D HA 0.114 4.756 4.640 0.003 0.000 0.230 82 D C 1.004 177.399 176.300 0.159 0.000 1.215 82 D CA 0.121 54.222 54.000 0.168 0.000 0.947 82 D CB 1.204 42.070 40.800 0.111 0.000 1.048 82 D HN 0.392 nan 8.370 nan 0.000 0.512 83 V N 3.940 123.920 119.914 0.109 0.000 2.278 83 V HA -0.260 3.862 4.120 0.003 0.000 0.251 83 V C 2.333 178.494 176.094 0.111 0.000 1.062 83 V CA 2.136 64.452 62.300 0.026 0.000 1.038 83 V CB -0.350 31.204 31.823 -0.447 0.000 0.646 83 V HN 0.635 nan 8.190 nan 0.000 0.447 84 E N -0.054 120.185 120.200 0.065 0.000 2.028 84 E HA -0.273 4.079 4.350 0.003 0.000 0.191 84 E C 2.370 179.004 176.600 0.057 0.000 0.988 84 E CA 1.543 57.974 56.400 0.052 0.000 0.799 84 E CB -0.142 29.585 29.700 0.045 0.000 0.755 84 E HN 0.561 nan 8.360 nan 0.000 0.447 85 K N 0.514 120.952 120.400 0.064 0.000 2.063 85 K HA -0.204 4.118 4.320 0.003 0.000 0.208 85 K C 2.202 178.829 176.600 0.045 0.000 1.048 85 K CA 1.369 57.684 56.287 0.046 0.000 0.928 85 K CB 0.080 32.608 32.500 0.047 0.000 0.713 85 K HN -0.087 nan 8.250 nan 0.000 0.442 86 K N 0.817 121.260 120.400 0.073 0.000 2.009 86 K HA -0.176 4.146 4.320 0.003 0.000 0.210 86 K C 2.136 178.781 176.600 0.075 0.000 1.049 86 K CA 1.100 57.418 56.287 0.053 0.000 0.929 86 K CB -0.623 31.897 32.500 0.033 0.000 0.714 86 K HN 0.181 nan 8.250 nan 0.000 0.440 87 L N 1.519 122.780 121.223 0.063 0.000 2.017 87 L HA -0.146 4.196 4.340 0.003 0.000 0.208 87 L C 2.088 179.027 176.870 0.115 0.000 1.073 87 L CA 1.507 56.390 54.840 0.071 0.000 0.745 87 L CB -0.676 41.424 42.059 0.069 0.000 0.894 87 L HN 0.098 nan 8.230 nan 0.000 0.432 88 L N -0.273 120.986 121.223 0.060 0.000 2.127 88 L HA -0.175 4.167 4.340 0.003 0.000 0.211 88 L C 2.678 179.567 176.870 0.032 0.000 1.089 88 L CA 1.878 56.740 54.840 0.037 0.000 0.757 88 L CB -1.699 40.364 42.059 0.008 0.000 0.899 88 L HN 0.609 nan 8.230 nan 0.000 0.434 89 S N -1.083 114.613 115.700 -0.007 0.000 2.469 89 S HA -0.134 4.338 4.470 0.003 0.000 0.238 89 S C 1.586 176.015 174.600 -0.284 0.000 0.998 89 S CA 0.840 58.941 58.200 -0.165 0.000 0.957 89 S CB -0.477 62.556 63.200 -0.280 0.000 0.764 89 S HN 0.372 nan 8.310 nan 0.000 0.514 90 F N 0.846 120.812 119.950 0.025 0.000 2.704 90 F HA 0.517 5.046 4.527 0.003 0.000 0.304 90 F C 0.746 176.647 175.800 0.168 0.000 1.094 90 F CA -0.502 57.575 58.000 0.128 0.000 1.275 90 F CB 0.208 39.231 39.000 0.039 0.000 1.073 90 F HN 0.077 nan 8.300 nan 0.000 0.586 91 L N 1.761 123.116 121.223 0.220 0.000 2.375 91 L HA 0.370 4.712 4.340 0.003 0.000 0.268 91 L C -1.987 174.935 176.870 0.087 0.000 1.058 91 L CA -2.178 52.755 54.840 0.154 0.000 0.803 91 L CB 0.595 42.720 42.059 0.111 0.000 1.212 91 L HN -0.255 nan 8.230 nan 0.000 0.451 92 P HA -0.056 nan 4.420 nan 0.000 0.262 92 P C -0.849 176.478 177.300 0.044 0.000 1.199 92 P CA -0.076 63.052 63.100 0.047 0.000 0.763 92 P CB 0.432 32.168 31.700 0.060 0.000 0.790 93 K N 4.106 124.523 120.400 0.029 0.000 2.466 93 K HA -0.094 4.228 4.320 0.003 0.000 0.278 93 K C -0.051 176.569 176.600 0.033 0.000 1.048 93 K CA 0.353 56.654 56.287 0.024 0.000 1.088 93 K CB -0.380 32.129 32.500 0.014 0.000 0.884 93 K HN 0.449 nan 8.250 nan 0.000 0.478 94 D N 3.386 123.805 120.400 0.033 0.000 2.723 94 D HA -0.197 4.445 4.640 0.003 0.000 0.236 94 D C -0.243 176.091 176.300 0.056 0.000 1.138 94 D CA 1.363 55.387 54.000 0.039 0.000 0.676 94 D CB -0.678 40.143 40.800 0.035 0.000 1.069 94 D HN 0.792 nan 8.370 nan 0.000 0.430 95 D N -1.117 119.323 120.400 0.066 0.000 2.516 95 D HA 0.103 4.745 4.640 0.003 0.000 0.241 95 D C -0.493 175.874 176.300 0.112 0.000 1.246 95 D CA 0.104 54.161 54.000 0.094 0.000 0.808 95 D CB 0.915 41.774 40.800 0.099 0.000 1.147 95 D HN 0.052 nan 8.370 nan 0.000 0.527 96 V N 2.368 122.327 119.914 0.074 0.000 2.435 96 V HA 0.402 4.524 4.120 0.003 0.000 0.290 96 V C 0.086 176.203 176.094 0.039 0.000 1.030 96 V CA -0.857 61.470 62.300 0.045 0.000 0.881 96 V CB 1.768 33.581 31.823 -0.017 0.000 0.983 96 V HN 0.028 nan 8.190 nan 0.000 0.445 97 I N 5.403 126.015 120.570 0.071 0.000 2.325 97 I HA 0.339 4.511 4.170 0.003 0.000 0.291 97 I C 0.058 176.135 176.117 -0.067 0.000 1.019 97 I CA -0.203 61.157 61.300 0.100 0.000 1.302 97 I CB 1.293 39.475 38.000 0.304 0.000 1.401 97 I HN 0.266 nan 8.210 nan 0.000 0.485 98 V N 7.511 127.376 119.914 -0.082 0.000 2.472 98 V HA 0.444 4.566 4.120 0.003 0.000 0.290 98 V C 1.220 177.248 176.094 -0.109 0.000 1.037 98 V CA -0.472 61.707 62.300 -0.202 0.000 0.908 98 V CB 1.341 33.089 31.823 -0.126 0.000 0.985 98 V HN 0.896 nan 8.190 nan 0.000 0.454 99 R N 1.846 122.229 120.500 -0.196 0.000 2.403 99 R HA -0.250 4.092 4.340 0.003 0.000 0.152 99 R C 0.754 177.167 176.300 0.188 0.000 0.891 99 R CA 2.255 58.353 56.100 -0.004 0.000 1.875 99 R CB -1.043 29.251 30.300 -0.011 0.000 0.955 99 R HN 0.829 nan 8.270 nan 0.000 0.659 100 D N 0.827 121.332 120.400 0.175 0.000 2.398 100 D HA 0.015 4.657 4.640 0.003 0.000 0.250 100 D C 0.866 177.320 176.300 0.257 0.000 1.287 100 D CA 0.553 54.656 54.000 0.171 0.000 0.992 100 D CB 0.651 41.517 40.800 0.111 0.000 1.071 100 D HN 0.446 nan 8.370 nan 0.000 0.514 101 E N 2.622 122.930 120.200 0.180 0.000 2.150 101 E HA -0.205 4.147 4.350 0.003 0.000 0.193 101 E C 1.547 178.181 176.600 0.056 0.000 0.985 101 E CA 0.880 57.270 56.400 -0.016 0.000 0.814 101 E CB 0.208 29.823 29.700 -0.142 0.000 0.752 101 E HN 0.525 nan 8.360 nan 0.000 0.466 102 A N 1.002 123.838 122.820 0.026 0.000 1.968 102 A HA -0.138 4.184 4.320 0.003 0.000 0.217 102 A C 2.034 179.595 177.584 -0.038 0.000 1.169 102 A CA 1.515 53.535 52.037 -0.029 0.000 0.638 102 A CB -0.268 18.715 19.000 -0.029 0.000 0.812 102 A HN 0.087 nan 8.150 nan 0.000 0.446 103 K N -0.784 119.638 120.400 0.037 0.000 2.057 103 K HA -0.178 4.144 4.320 0.003 0.000 0.206 103 K C 1.606 178.239 176.600 0.055 0.000 1.050 103 K CA 1.686 57.997 56.287 0.040 0.000 0.935 103 K CB -0.627 31.925 32.500 0.086 0.000 0.715 103 K HN 0.567 nan 8.250 nan 0.000 0.439 104 W N 0.698 121.954 121.300 -0.072 0.000 2.333 104 W HA -0.200 4.462 4.660 0.003 0.000 0.316 104 W C 1.635 177.949 176.519 -0.341 0.000 1.215 104 W CA 2.058 59.368 57.345 -0.059 0.000 1.278 104 W CB -0.731 28.743 29.460 0.023 0.000 1.154 104 W HN -0.081 nan 8.180 nan 0.000 0.486 105 V N 1.557 121.052 119.914 -0.697 0.000 2.332 105 V HA -0.339 3.783 4.120 0.003 0.000 0.248 105 V C 2.134 177.528 176.094 -1.166 0.000 1.055 105 V CA 2.427 63.828 62.300 -1.498 0.000 1.038 105 V CB -1.111 30.258 31.823 -0.757 0.000 0.651 105 V HN 0.106 nan 8.190 nan 0.000 0.450 106 D N -0.759 119.304 120.400 -0.561 0.000 2.117 106 D HA -0.154 4.488 4.640 0.003 0.000 0.197 106 D C 2.192 178.305 176.300 -0.311 0.000 0.987 106 D CA 1.583 55.372 54.000 -0.352 0.000 0.829 106 D CB -0.653 40.035 40.800 -0.187 0.000 0.961 106 D HN 0.444 nan 8.370 nan 0.000 0.460 107 C N 1.078 120.221 119.300 -0.262 0.000 2.413 107 C HA -0.187 4.275 4.460 0.003 0.000 0.277 107 C C 2.697 177.633 174.990 -0.091 0.000 1.228 107 C CA 1.024 59.974 59.018 -0.112 0.000 1.731 107 C CB -1.308 26.440 27.740 0.013 0.000 2.042 107 C HN 0.441 nan 8.230 nan 0.000 0.468 108 F N 1.868 121.691 119.950 -0.212 0.000 2.325 108 F HA 0.219 4.748 4.527 0.003 0.000 0.299 108 F C 2.068 177.747 175.800 -0.203 0.000 1.090 108 F CA 0.826 58.687 58.000 -0.232 0.000 1.392 108 F CB -1.423 37.354 39.000 -0.372 0.000 1.053 108 F HN 0.096 nan 8.300 nan 0.000 0.521 109 A N 0.096 122.818 122.820 -0.163 0.000 2.014 109 A HA -0.086 4.236 4.320 0.003 0.000 0.218 109 A C 2.144 179.700 177.584 -0.046 0.000 1.163 109 A CA 1.555 53.553 52.037 -0.065 0.000 0.652 109 A CB -0.746 18.112 19.000 -0.236 0.000 0.808 109 A HN 0.431 nan 8.150 nan 0.000 0.449 110 E N 0.185 120.342 120.200 -0.072 0.000 2.051 110 E HA -0.125 4.227 4.350 0.003 0.000 0.189 110 E C 1.931 178.532 176.600 0.001 0.000 0.979 110 E CA 1.443 57.820 56.400 -0.039 0.000 0.803 110 E CB -0.310 29.361 29.700 -0.049 0.000 0.761 110 E HN 0.652 nan 8.360 nan 0.000 0.451 111 E N 0.053 120.270 120.200 0.028 0.000 2.153 111 E HA -0.184 4.168 4.350 0.003 0.000 0.194 111 E C 2.015 178.658 176.600 0.071 0.000 0.988 111 E CA 0.652 57.089 56.400 0.063 0.000 0.811 111 E CB -0.007 29.750 29.700 0.096 0.000 0.746 111 E HN 0.105 nan 8.360 nan 0.000 0.466 112 R N 0.281 120.810 120.500 0.049 0.000 2.249 112 R HA -0.141 4.200 4.340 0.003 0.000 0.230 112 R C 2.145 178.474 176.300 0.047 0.000 1.121 112 R CA 1.237 57.357 56.100 0.033 0.000 0.997 112 R CB 0.043 30.354 30.300 0.019 0.000 0.867 112 R HN 0.112 nan 8.270 nan 0.000 0.465 113 K N -0.646 119.770 120.400 0.027 0.000 1.984 113 K HA -0.097 4.225 4.320 0.003 0.000 0.209 113 K C 2.073 178.669 176.600 -0.007 0.000 1.046 113 K CA 1.988 58.277 56.287 0.004 0.000 0.934 113 K CB -0.179 32.315 32.500 -0.009 0.000 0.717 113 K HN 0.253 nan 8.250 nan 0.000 0.438 114 T N -1.511 113.037 114.554 -0.010 0.000 3.088 114 T HA -0.079 4.273 4.350 0.003 0.000 0.259 114 T C 0.810 175.444 174.700 -0.110 0.000 1.122 114 T CA 0.104 62.166 62.100 -0.063 0.000 1.095 114 T CB -0.312 68.515 68.868 -0.069 0.000 0.930 114 T HN 0.186 nan 8.240 nan 0.000 0.508 115 H N 2.120 121.115 119.070 -0.124 0.000 3.325 115 H HA 0.240 4.797 4.556 0.003 0.000 0.242 115 H C -0.784 174.413 175.328 -0.218 0.000 1.117 115 H CA 0.431 56.393 56.048 -0.144 0.000 1.470 115 H CB -0.564 29.195 29.762 -0.004 0.000 1.573 115 H HN 0.362 nan 8.280 nan 0.000 0.501 116 N N 4.816 123.104 118.700 -0.686 0.000 2.533 116 N HA 0.116 4.858 4.740 0.003 0.000 0.289 116 N C -0.079 174.928 175.510 -0.838 0.000 1.103 116 N CA -0.586 52.103 53.050 -0.603 0.000 0.877 116 N CB 0.854 39.113 38.487 -0.379 0.000 1.419 116 N HN 0.363 nan 8.380 nan 0.000 0.517 117 L N 1.561 122.295 121.223 -0.815 0.000 2.492 117 L HA 0.173 4.515 4.340 0.003 0.000 0.223 117 L C 1.748 178.078 176.870 -0.899 0.000 1.132 117 L CA 0.711 54.942 54.840 -1.015 0.000 0.850 117 L CB -0.103 41.428 42.059 -0.879 0.000 0.966 117 L HN 0.521 nan 8.230 nan 0.000 0.454 118 S N -0.631 114.705 115.700 -0.608 0.000 2.461 118 S HA -0.071 4.401 4.470 0.003 0.000 0.228 118 S C 1.268 175.749 174.600 -0.198 0.000 1.005 118 S CA 0.742 58.758 58.200 -0.306 0.000 0.942 118 S CB -0.123 63.014 63.200 -0.106 0.000 0.776 118 S HN 0.458 nan 8.310 nan 0.000 0.514 119 D N 1.233 121.451 120.400 -0.303 0.000 2.271 119 D HA 0.010 4.652 4.640 0.003 0.000 0.206 119 D C 1.948 178.126 176.300 -0.203 0.000 0.967 119 D CA 0.917 54.780 54.000 -0.229 0.000 0.867 119 D CB 0.092 40.730 40.800 -0.270 0.000 0.960 119 D HN 0.507 nan 8.370 nan 0.000 0.509 120 V N -2.788 116.941 119.914 -0.308 0.000 3.455 120 V HA 0.250 4.372 4.120 0.003 0.000 0.250 120 V C 0.447 176.648 176.094 0.179 0.000 1.230 120 V CA -0.089 62.122 62.300 -0.147 0.000 1.105 120 V CB -0.110 31.551 31.823 -0.271 0.000 0.850 120 V HN -0.247 nan 8.190 nan 0.000 0.461 121 F N 1.698 121.606 119.950 -0.070 0.000 2.399 121 F HA 0.634 5.163 4.527 0.003 0.000 0.328 121 F C 0.490 176.389 175.800 0.165 0.000 1.084 121 F CA -2.202 55.821 58.000 0.039 0.000 1.053 121 F CB 1.006 39.997 39.000 -0.015 0.000 1.209 121 F HN 0.105 nan 8.300 nan 0.000 0.502 122 E N 2.076 122.510 120.200 0.390 0.000 2.200 122 E HA 0.141 4.493 4.350 0.003 0.000 0.283 122 E C -0.563 176.235 176.600 0.330 0.000 1.015 122 E CA -0.625 55.946 56.400 0.285 0.000 0.819 122 E CB 0.922 30.714 29.700 0.153 0.000 1.081 122 E HN 0.535 nan 8.360 nan 0.000 0.397 123 K N 3.231 123.776 120.400 0.241 0.000 2.350 123 K HA 0.090 4.411 4.320 0.003 0.000 0.279 123 K C 0.204 176.798 176.600 -0.010 0.000 1.027 123 K CA -0.260 56.000 56.287 -0.046 0.000 0.969 123 K CB 0.949 33.358 32.500 -0.153 0.000 0.954 123 K HN 0.388 nan 8.250 nan 0.000 0.474 124 V N 1.635 121.527 119.914 -0.037 0.000 3.048 124 V HA 0.081 4.203 4.120 0.003 0.000 0.241 124 V C 0.412 176.517 176.094 0.017 0.000 1.129 124 V CA 0.602 62.927 62.300 0.041 0.000 1.128 124 V CB 0.781 32.685 31.823 0.137 0.000 0.849 124 V HN 0.881 nan 8.190 nan 0.000 0.475 125 S N -1.130 114.560 115.700 -0.016 0.000 2.643 125 S HA 0.486 4.958 4.470 0.003 0.000 0.266 125 S C -2.112 172.497 174.600 0.016 0.000 1.130 125 S CA -0.683 57.529 58.200 0.020 0.000 0.817 125 S CB 1.810 65.049 63.200 0.065 0.000 1.107 125 S HN 0.347 nan 8.310 nan 0.000 0.471 126 E N 0.088 120.332 120.200 0.072 0.000 2.390 126 E HA 0.637 4.989 4.350 0.003 0.000 0.277 126 E C -1.935 174.786 176.600 0.201 0.000 0.939 126 E CA -0.722 55.713 56.400 0.058 0.000 0.769 126 E CB 2.318 32.016 29.700 -0.004 0.000 1.251 126 E HN 0.658 nan 8.360 nan 0.000 0.450 127 Y N -2.344 118.019 120.300 0.105 0.000 2.677 127 Y HA 0.642 5.194 4.550 0.003 0.000 0.334 127 Y C -1.401 174.612 175.900 0.189 0.000 1.196 127 Y CA -0.957 57.212 58.100 0.115 0.000 1.059 127 Y CB 1.194 39.711 38.460 0.095 0.000 1.315 127 Y HN 0.242 nan 8.280 nan 0.000 0.455 128 S N 1.965 117.885 115.700 0.368 0.000 2.500 128 S HA 0.754 5.226 4.470 0.003 0.000 0.301 128 S C -1.209 173.606 174.600 0.359 0.000 1.092 128 S CA -0.779 57.595 58.200 0.289 0.000 1.030 128 S CB 1.121 64.408 63.200 0.146 0.000 1.031 128 S HN 0.595 nan 8.310 nan 0.000 0.483 129 L N 3.440 124.890 121.223 0.378 0.000 2.427 129 L HA 0.510 4.852 4.340 0.003 0.000 0.264 129 L C 0.013 177.005 176.870 0.203 0.000 0.989 129 L CA -0.495 54.474 54.840 0.216 0.000 0.865 129 L CB 0.861 42.955 42.059 0.057 0.000 1.209 129 L HN 0.746 nan 8.230 nan 0.000 0.430 130 N N 2.515 121.295 118.700 0.134 0.000 2.862 130 N HA -0.158 4.584 4.740 0.003 0.000 0.246 130 N C 0.755 176.326 175.510 0.102 0.000 1.111 130 N CA 1.383 54.498 53.050 0.109 0.000 0.688 130 N CB -0.781 37.776 38.487 0.116 0.000 1.018 130 N HN 1.042 nan 8.380 nan 0.000 0.556 131 G N -1.321 107.533 108.800 0.089 0.000 2.336 131 G HA2 -0.320 3.642 3.960 0.003 0.000 0.233 131 G HA3 -0.320 3.642 3.960 0.003 0.000 0.233 131 G C -0.113 174.803 174.900 0.027 0.000 1.053 131 G CA 0.468 45.600 45.100 0.054 0.000 0.625 131 G HN 0.559 nan 8.290 nan 0.000 0.511 132 E N 1.599 121.822 120.200 0.037 0.000 2.331 132 E HA 0.433 4.785 4.350 0.003 0.000 0.272 132 E C -0.094 176.354 176.600 -0.252 0.000 1.036 132 E CA -0.251 56.068 56.400 -0.135 0.000 0.864 132 E CB 0.849 30.418 29.700 -0.219 0.000 1.035 132 E HN 0.554 nan 8.360 nan 0.000 0.408 133 E N 1.953 121.917 120.200 -0.394 0.000 2.301 133 E HA 0.318 4.669 4.350 0.003 0.000 0.275 133 E C -0.961 175.203 176.600 -0.725 0.000 1.030 133 E CA -0.142 56.045 56.400 -0.355 0.000 0.852 133 E CB 0.806 30.384 29.700 -0.203 0.000 1.060 133 E HN 0.235 nan 8.360 nan 0.000 0.401 134 F N 0.860 120.611 119.950 -0.332 0.000 2.565 134 F HA 0.342 4.870 4.527 0.003 0.000 0.313 134 F C -0.276 175.301 175.800 -0.373 0.000 1.091 134 F CA -1.080 56.668 58.000 -0.420 0.000 0.915 134 F CB 1.683 40.239 39.000 -0.740 0.000 1.208 134 F HN 0.144 nan 8.300 nan 0.000 0.453 135 V N 0.396 120.301 119.914 -0.015 0.000 2.680 135 V HA 0.851 4.973 4.120 0.003 0.000 0.309 135 V C -0.963 175.134 176.094 0.004 0.000 1.052 135 V CA -0.970 61.284 62.300 -0.076 0.000 0.908 135 V CB 1.459 33.199 31.823 -0.137 0.000 1.001 135 V HN 0.490 nan 8.190 nan 0.000 0.431 136 V N 4.710 124.579 119.914 -0.075 0.000 2.384 136 V HA 0.586 4.708 4.120 0.003 0.000 0.287 136 V C -0.868 175.205 176.094 -0.036 0.000 1.020 136 V CA -0.316 62.033 62.300 0.082 0.000 0.850 136 V CB 0.939 32.852 31.823 0.150 0.000 0.987 136 V HN 0.874 nan 8.190 nan 0.000 0.436 137 Y N 3.277 123.735 120.300 0.264 0.000 2.598 137 Y HA 0.751 5.303 4.550 0.003 0.000 0.340 137 Y C 0.229 176.215 175.900 0.144 0.000 1.038 137 Y CA -1.035 57.214 58.100 0.249 0.000 1.100 137 Y CB 2.176 40.869 38.460 0.389 0.000 1.281 137 Y HN 0.645 nan 8.280 nan 0.000 0.488 138 K N -0.224 120.264 120.400 0.146 0.000 2.482 138 K HA 0.924 5.246 4.320 0.003 0.000 0.257 138 K C -1.362 175.078 176.600 -0.267 0.000 0.969 138 K CA -0.831 55.280 56.287 -0.294 0.000 0.842 138 K CB 2.517 34.588 32.500 -0.714 0.000 1.359 138 K HN 0.700 nan 8.250 nan 0.000 0.441 139 S N -0.538 114.946 115.700 -0.360 0.000 2.615 139 S HA 0.444 4.916 4.470 0.003 0.000 0.268 139 S C -0.569 173.929 174.600 -0.169 0.000 1.146 139 S CA -0.509 57.516 58.200 -0.293 0.000 0.818 139 S CB 0.731 63.503 63.200 -0.714 0.000 1.111 139 S HN 0.978 nan 8.310 nan 0.000 0.465 140 S N 0.404 116.066 115.700 -0.063 0.000 2.566 140 S HA 0.676 5.148 4.470 0.003 0.000 0.277 140 S C 0.277 174.888 174.600 0.019 0.000 1.150 140 S CA -0.926 57.266 58.200 -0.014 0.000 1.032 140 S CB -0.069 63.139 63.200 0.013 0.000 1.157 140 S HN 0.825 nan 8.310 nan 0.000 0.507 141 L N 1.135 122.385 121.223 0.045 0.000 3.202 141 L HA 0.269 4.611 4.340 0.003 0.000 0.278 141 L C 1.204 178.121 176.870 0.078 0.000 1.268 141 L CA -0.199 54.673 54.840 0.052 0.000 1.034 141 L CB 0.786 42.843 42.059 -0.003 0.000 1.407 141 L HN 0.720 nan 8.230 nan 0.000 0.581 142 V N -3.700 116.263 119.914 0.082 0.000 2.500 142 V HA 0.018 4.140 4.120 0.003 0.000 0.243 142 V C 1.005 177.154 176.094 0.093 0.000 1.039 142 V CA 0.362 62.710 62.300 0.079 0.000 1.053 142 V CB -0.360 31.502 31.823 0.065 0.000 0.695 142 V HN 0.458 nan 8.190 nan 0.000 0.463 143 D N 0.708 121.180 120.400 0.120 0.000 2.339 143 D HA 0.004 4.646 4.640 0.003 0.000 0.245 143 D C 0.261 176.651 176.300 0.150 0.000 1.115 143 D CA 0.271 54.354 54.000 0.139 0.000 0.917 143 D CB 1.609 42.515 40.800 0.176 0.000 1.192 143 D HN 0.306 nan 8.370 nan 0.000 0.428 144 D N 0.266 120.748 120.400 0.138 0.000 2.149 144 D HA -0.157 4.485 4.640 0.003 0.000 0.198 144 D C 1.344 177.742 176.300 0.163 0.000 0.990 144 D CA 1.014 55.092 54.000 0.131 0.000 0.839 144 D CB -0.285 40.582 40.800 0.112 0.000 0.948 144 D HN 0.423 nan 8.370 nan 0.000 0.460 145 F N 1.469 121.448 119.950 0.048 0.000 2.075 145 F HA -0.116 4.412 4.527 0.003 0.000 0.297 145 F C 2.222 178.073 175.800 0.086 0.000 1.113 145 F CA 1.474 59.484 58.000 0.016 0.000 1.218 145 F CB -0.627 38.318 39.000 -0.091 0.000 0.984 145 F HN -0.040 nan 8.300 nan 0.000 0.472 146 A N 0.473 123.345 122.820 0.087 0.000 1.902 146 A HA -0.178 4.144 4.320 0.003 0.000 0.217 146 A C 2.382 180.029 177.584 0.106 0.000 1.181 146 A CA 1.649 53.755 52.037 0.115 0.000 0.623 146 A CB -0.752 18.430 19.000 0.303 0.000 0.818 146 A HN 0.449 nan 8.150 nan 0.000 0.443 147 R N -1.120 119.440 120.500 0.100 0.000 2.096 147 R HA -0.105 4.237 4.340 0.003 0.000 0.235 147 R C 2.518 178.859 176.300 0.068 0.000 1.127 147 R CA 1.480 57.641 56.100 0.102 0.000 0.968 147 R CB -0.253 30.099 30.300 0.087 0.000 0.861 147 R HN 0.574 nan 8.270 nan 0.000 0.440 148 R N 0.147 120.653 120.500 0.009 0.000 2.066 148 R HA -0.082 4.260 4.340 0.003 0.000 0.232 148 R C 2.142 178.422 176.300 -0.032 0.000 1.131 148 R CA 1.294 57.391 56.100 -0.004 0.000 0.955 148 R CB 0.027 30.328 30.300 0.003 0.000 0.851 148 R HN 0.075 nan 8.270 nan 0.000 0.432 149 M N -0.154 119.353 119.600 -0.155 0.000 2.117 149 M HA -0.177 4.305 4.480 0.003 0.000 0.262 149 M C 2.212 178.552 176.300 0.067 0.000 1.065 149 M CA 1.556 56.775 55.300 -0.136 0.000 1.114 149 M CB -1.386 30.899 32.600 -0.525 0.000 1.361 149 M HN 0.366 nan 8.290 nan 0.000 0.408 150 H N 0.598 119.717 119.070 0.082 0.000 2.353 150 H HA -0.083 4.474 4.556 0.003 0.000 0.300 150 H C 1.877 177.119 175.328 -0.144 0.000 1.090 150 H CA 1.506 57.536 56.048 -0.031 0.000 1.327 150 H CB 0.197 29.926 29.762 -0.055 0.000 1.383 150 H HN 0.332 nan 8.280 nan 0.000 0.508 151 R N 0.099 120.485 120.500 -0.189 0.000 2.237 151 R HA -0.040 4.301 4.340 0.003 0.000 0.219 151 R C 2.497 178.731 176.300 -0.109 0.000 1.080 151 R CA 0.685 56.643 56.100 -0.238 0.000 0.995 151 R CB 0.078 30.320 30.300 -0.096 0.000 0.875 151 R HN 0.377 nan 8.270 nan 0.000 0.462 152 R N 0.147 120.645 120.500 -0.004 0.000 2.080 152 R HA -0.027 4.315 4.340 0.003 0.000 0.222 152 R C 2.296 178.703 176.300 0.179 0.000 1.107 152 R CA 1.331 57.545 56.100 0.190 0.000 0.980 152 R CB -0.037 30.431 30.300 0.281 0.000 0.879 152 R HN 0.168 nan 8.270 nan 0.000 0.439 153 V N -1.844 118.037 119.914 -0.054 0.000 3.052 153 V HA -0.036 4.086 4.120 0.003 0.000 0.254 153 V C 2.022 178.133 176.094 0.029 0.000 1.100 153 V CA 0.811 63.068 62.300 -0.071 0.000 1.112 153 V CB -0.308 31.270 31.823 -0.408 0.000 0.738 153 V HN 0.191 nan 8.190 nan 0.000 0.469 154 Q N 0.301 119.930 119.800 -0.284 0.000 2.156 154 Q HA -0.279 4.063 4.340 0.003 0.000 0.211 154 Q C 2.180 178.286 176.000 0.177 0.000 0.995 154 Q CA 2.881 58.503 55.803 -0.302 0.000 0.877 154 Q CB -0.347 27.909 28.738 -0.804 0.000 0.920 154 Q HN 0.773 nan 8.270 nan 0.000 0.416 155 I N -0.108 120.608 120.570 0.243 0.000 2.530 155 I HA -0.265 3.907 4.170 0.003 0.000 0.257 155 I C 1.274 177.547 176.117 0.260 0.000 1.179 155 I CA 0.780 62.272 61.300 0.319 0.000 1.440 155 I CB -0.008 38.131 38.000 0.232 0.000 1.087 155 I HN 0.228 nan 8.210 nan 0.000 0.440 156 F N 0.481 120.652 119.950 0.368 0.000 2.216 156 F HA -0.230 4.299 4.527 0.003 0.000 0.300 156 F C 2.683 178.777 175.800 0.489 0.000 1.085 156 F CA 1.588 59.913 58.000 0.541 0.000 1.326 156 F CB -0.520 38.888 39.000 0.679 0.000 1.027 156 F HN 0.032 nan 8.300 nan 0.000 0.497 157 S N 0.339 116.378 115.700 0.565 0.000 2.368 157 S HA -0.144 4.328 4.470 0.003 0.000 0.225 157 S C 2.118 176.849 174.600 0.218 0.000 1.030 157 S CA 1.066 59.487 58.200 0.369 0.000 0.999 157 S CB -0.488 62.915 63.200 0.338 0.000 0.844 157 S HN 0.300 nan 8.310 nan 0.000 0.459 158 L N 0.778 122.083 121.223 0.137 0.000 2.156 158 L HA 0.013 4.355 4.340 0.003 0.000 0.208 158 L C 1.989 178.783 176.870 -0.127 0.000 1.095 158 L CA 0.945 55.727 54.840 -0.097 0.000 0.770 158 L CB -0.543 41.362 42.059 -0.256 0.000 0.914 158 L HN 0.296 nan 8.230 nan 0.000 0.439 159 L N -1.859 119.307 121.223 -0.095 0.000 2.341 159 L HA -0.036 4.306 4.340 0.003 0.000 0.214 159 L C 1.471 178.044 176.870 -0.494 0.000 1.115 159 L CA 0.802 55.427 54.840 -0.358 0.000 0.820 159 L CB -0.009 41.703 42.059 -0.578 0.000 0.944 159 L HN 0.178 nan 8.230 nan 0.000 0.452 160 F N -1.201 118.948 119.950 0.332 0.000 2.817 160 F HA 0.334 4.863 4.527 0.003 0.000 0.333 160 F C 0.590 176.634 175.800 0.406 0.000 1.085 160 F CA -0.400 57.825 58.000 0.375 0.000 1.170 160 F CB 0.705 39.882 39.000 0.295 0.000 1.066 160 F HN -0.236 nan 8.300 nan 0.000 0.564 161 I N 0.957 121.755 120.570 0.380 0.000 2.382 161 I HA 0.186 4.358 4.170 0.003 0.000 0.285 161 I C -0.003 176.037 176.117 -0.129 0.000 1.007 161 I CA -0.633 60.767 61.300 0.168 0.000 1.142 161 I CB 1.469 39.532 38.000 0.106 0.000 1.289 161 I HN -0.013 nan 8.210 nan 0.000 0.453 162 E N 5.232 125.186 120.200 -0.409 0.000 2.413 162 E HA 0.205 4.557 4.350 0.003 0.000 0.263 162 E C 0.993 177.429 176.600 -0.275 0.000 1.015 162 E CA 0.856 56.801 56.400 -0.758 0.000 0.916 162 E CB 0.653 29.864 29.700 -0.815 0.000 0.947 162 E HN 0.844 nan 8.360 nan 0.000 0.440 163 A N 1.821 124.543 122.820 -0.164 0.000 3.153 163 A HA -0.253 4.069 4.320 0.003 0.000 0.265 163 A C 0.573 178.124 177.584 -0.054 0.000 1.212 163 A CA 1.051 53.058 52.037 -0.050 0.000 1.018 163 A CB -2.284 16.692 19.000 -0.041 0.000 1.130 163 A HN 0.903 nan 8.150 nan 0.000 0.873 164 A N -0.662 122.106 122.820 -0.086 0.000 2.425 164 A HA 0.578 4.900 4.320 0.003 0.000 0.242 164 A C 0.278 177.835 177.584 -0.046 0.000 1.077 164 A CA 0.848 52.864 52.037 -0.036 0.000 0.781 164 A CB 0.051 19.049 19.000 -0.003 0.000 1.020 164 A HN 0.876 nan 8.150 nan 0.000 0.494 165 N N -1.210 117.498 118.700 0.013 0.000 2.329 165 N HA 0.456 5.198 4.740 0.003 0.000 0.282 165 N C -1.617 173.981 175.510 0.147 0.000 1.198 165 N CA -0.515 52.542 53.050 0.011 0.000 0.790 165 N CB 0.789 39.292 38.487 0.026 0.000 1.579 165 N HN 0.492 nan 8.380 nan 0.000 0.475 166 Y N 1.538 121.858 120.300 0.033 0.000 2.526 166 Y HA 0.201 4.752 4.550 0.003 0.000 0.330 166 Y C 0.941 176.842 175.900 0.000 0.000 1.156 166 Y CA -1.077 57.033 58.100 0.018 0.000 1.419 166 Y CB -0.178 38.302 38.460 0.033 0.000 1.250 166 Y HN 0.354 nan 8.280 nan 0.000 0.540 167 I N 0.295 120.911 120.570 0.076 0.000 2.945 167 I HA 0.244 4.416 4.170 0.003 0.000 0.292 167 I C 0.353 176.476 176.117 0.010 0.000 1.093 167 I CA -0.693 60.568 61.300 -0.066 0.000 1.336 167 I CB 0.841 38.422 38.000 -0.699 0.000 1.435 167 I HN 0.364 nan 8.210 nan 0.000 0.593 168 D N 3.853 124.342 120.400 0.148 0.000 2.336 168 D HA 0.009 4.651 4.640 0.003 0.000 0.249 168 D C 1.024 177.423 176.300 0.165 0.000 1.213 168 D CA -0.190 53.916 54.000 0.177 0.000 0.870 168 D CB 1.037 41.980 40.800 0.238 0.000 1.076 168 D HN 0.794 nan 8.370 nan 0.000 0.483 169 E N 1.109 121.356 120.200 0.078 0.000 2.333 169 E HA -0.186 4.166 4.350 0.003 0.000 0.198 169 E C 1.223 177.905 176.600 0.137 0.000 1.007 169 E CA 1.007 57.445 56.400 0.063 0.000 0.845 169 E CB -0.263 29.469 29.700 0.053 0.000 0.766 169 E HN 0.437 nan 8.360 nan 0.000 0.507 170 T N -1.637 113.009 114.554 0.153 0.000 3.088 170 T HA -0.076 4.276 4.350 0.003 0.000 0.259 170 T C 0.692 175.493 174.700 0.167 0.000 1.122 170 T CA 0.124 62.306 62.100 0.138 0.000 1.095 170 T CB -0.063 68.868 68.868 0.105 0.000 0.930 170 T HN -0.006 nan 8.240 nan 0.000 0.508 171 D N 3.641 124.201 120.400 0.268 0.000 2.358 171 D HA 0.110 4.752 4.640 0.003 0.000 0.258 171 D C -1.059 175.343 176.300 0.170 0.000 1.223 171 D CA -2.122 52.023 54.000 0.242 0.000 0.886 171 D CB 1.685 42.707 40.800 0.370 0.000 1.120 171 D HN 0.129 nan 8.370 nan 0.000 0.482 172 P HA -0.082 nan 4.420 nan 0.000 0.225 172 P C 0.934 178.143 177.300 -0.151 0.000 1.148 172 P CA 0.419 63.505 63.100 -0.023 0.000 0.779 172 P CB 0.385 32.065 31.700 -0.034 0.000 0.780 173 S N -1.429 114.067 115.700 -0.340 0.000 2.555 173 S HA -0.049 4.423 4.470 0.003 0.000 0.230 173 S C 0.456 174.633 174.600 -0.705 0.000 0.978 173 S CA 0.222 57.979 58.200 -0.738 0.000 0.934 173 S CB -0.575 61.770 63.200 -1.425 0.000 0.766 173 S HN 0.296 nan 8.310 nan 0.000 0.533 174 W N 1.937 123.130 121.300 -0.177 0.000 2.218 174 W HA 0.460 5.121 4.660 0.003 0.000 0.326 174 W C 0.490 176.950 176.519 -0.098 0.000 1.276 174 W CA -0.510 56.802 57.345 -0.054 0.000 1.210 174 W CB 0.406 29.861 29.460 -0.007 0.000 1.143 174 W HN 0.040 nan 8.180 nan 0.000 0.563 175 Q N 3.412 123.370 119.800 0.264 0.000 2.263 175 Q HA 0.314 4.656 4.340 0.003 0.000 0.262 175 Q C -1.334 174.690 176.000 0.040 0.000 0.984 175 Q CA -0.631 55.214 55.803 0.069 0.000 0.813 175 Q CB 1.217 29.983 28.738 0.047 0.000 1.299 175 Q HN 0.304 nan 8.270 nan 0.000 0.428 176 I N 3.200 123.634 120.570 -0.227 0.000 2.437 176 I HA 0.364 4.536 4.170 0.003 0.000 0.298 176 I C -0.629 175.084 176.117 -0.674 0.000 0.984 176 I CA -0.620 60.406 61.300 -0.456 0.000 1.214 176 I CB 0.667 38.106 38.000 -0.934 0.000 1.365 176 I HN 0.618 nan 8.210 nan 0.000 0.469 177 Y N 3.172 123.166 120.300 -0.509 0.000 2.352 177 Y HA 0.418 4.970 4.550 0.003 0.000 0.339 177 Y C -0.753 174.929 175.900 -0.363 0.000 0.992 177 Y CA -0.449 57.465 58.100 -0.310 0.000 1.100 177 Y CB 1.539 39.889 38.460 -0.183 0.000 1.192 177 Y HN 0.453 nan 8.280 nan 0.000 0.458 178 W N 5.182 126.571 121.300 0.148 0.000 2.532 178 W HA 0.596 5.258 4.660 0.003 0.000 0.321 178 W C -1.305 175.339 176.519 0.207 0.000 1.037 178 W CA -0.786 56.664 57.345 0.175 0.000 1.220 178 W CB 1.265 30.860 29.460 0.225 0.000 1.361 178 W HN 0.237 nan 8.180 nan 0.000 0.468 179 L N 6.422 127.842 121.223 0.328 0.000 2.287 179 L HA 0.743 5.085 4.340 0.003 0.000 0.287 179 L C -0.681 176.324 176.870 0.225 0.000 1.022 179 L CA -0.856 54.116 54.840 0.221 0.000 0.814 179 L CB 0.321 42.413 42.059 0.055 0.000 1.217 179 L HN 0.460 nan 8.230 nan 0.000 0.420 180 L N 1.963 123.350 121.223 0.272 0.000 2.376 180 L HA 0.673 5.015 4.340 0.003 0.000 0.258 180 L C -0.421 176.589 176.870 0.235 0.000 1.013 180 L CA -0.972 54.014 54.840 0.243 0.000 0.822 180 L CB 1.548 43.767 42.059 0.266 0.000 1.388 180 L HN 0.534 nan 8.230 nan 0.000 0.413 181 N N 1.616 120.408 118.700 0.153 0.000 2.468 181 N HA 0.010 4.752 4.740 0.003 0.000 0.265 181 N C 0.463 175.913 175.510 -0.100 0.000 1.199 181 N CA 0.327 53.323 53.050 -0.089 0.000 0.928 181 N CB 1.506 39.944 38.487 -0.082 0.000 1.059 181 N HN 0.930 nan 8.380 nan 0.000 0.467 182 K N 4.110 124.380 120.400 -0.218 0.000 2.009 182 K HA -0.224 4.098 4.320 0.003 0.000 0.210 182 K C 1.739 178.297 176.600 -0.071 0.000 1.049 182 K CA 1.970 58.197 56.287 -0.101 0.000 0.929 182 K CB 0.028 32.441 32.500 -0.145 0.000 0.714 182 K HN 0.688 nan 8.250 nan 0.000 0.440 183 K N -0.423 119.906 120.400 -0.119 0.000 2.062 183 K HA -0.068 4.254 4.320 0.003 0.000 0.205 183 K C 1.890 178.466 176.600 -0.041 0.000 1.051 183 K CA 1.812 58.056 56.287 -0.072 0.000 0.941 183 K CB -0.392 32.059 32.500 -0.082 0.000 0.719 183 K HN 0.205 nan 8.250 nan 0.000 0.440 184 T N -1.897 112.631 114.554 -0.043 0.000 3.065 184 T HA 0.199 4.551 4.350 0.003 0.000 0.252 184 T C 0.503 175.218 174.700 0.026 0.000 1.099 184 T CA 0.025 62.121 62.100 -0.007 0.000 1.063 184 T CB -0.280 68.588 68.868 0.000 0.000 0.948 184 T HN 0.378 nan 8.240 nan 0.000 0.506 185 K N 0.774 121.199 120.400 0.042 0.000 3.274 185 K HA -0.159 4.163 4.320 0.003 0.000 0.300 185 K C -0.536 176.149 176.600 0.142 0.000 1.230 185 K CA 0.894 57.241 56.287 0.101 0.000 0.884 185 K CB -1.713 30.858 32.500 0.119 0.000 1.242 185 K HN 0.659 nan 8.250 nan 0.000 0.467 186 E N 0.950 121.217 120.200 0.111 0.000 2.360 186 E HA 0.147 4.499 4.350 0.003 0.000 0.269 186 E C -0.196 176.528 176.600 0.207 0.000 1.022 186 E CA -0.544 55.947 56.400 0.151 0.000 0.887 186 E CB 0.637 30.410 29.700 0.122 0.000 0.990 186 E HN 0.056 nan 8.360 nan 0.000 0.426 187 L N 4.943 126.376 121.223 0.350 0.000 2.369 187 L HA 0.025 4.367 4.340 0.003 0.000 0.279 187 L C 0.405 177.526 176.870 0.418 0.000 1.108 187 L CA 0.330 55.397 54.840 0.378 0.000 0.852 187 L CB 0.405 42.681 42.059 0.362 0.000 1.169 187 L HN 0.631 nan 8.230 nan 0.000 0.452 188 I N 3.686 124.338 120.570 0.136 0.000 2.703 188 I HA 0.338 4.510 4.170 0.003 0.000 0.259 188 I C 1.112 177.162 176.117 -0.112 0.000 1.151 188 I CA 0.751 61.968 61.300 -0.139 0.000 1.470 188 I CB -1.353 36.312 38.000 -0.557 0.000 1.112 188 I HN 0.672 nan 8.210 nan 0.000 0.437 189 G N 0.623 109.290 108.800 -0.223 0.000 2.495 189 G HA2 0.514 4.476 3.960 0.003 0.000 0.294 189 G HA3 0.514 4.476 3.960 0.003 0.000 0.294 189 G C -1.767 172.963 174.900 -0.283 0.000 1.397 189 G CA -0.472 44.258 45.100 -0.617 0.000 0.790 189 G HN 0.061 nan 8.290 nan 0.000 0.486 190 F N -1.788 117.828 119.950 -0.557 0.000 2.686 190 F HA 0.858 5.387 4.527 0.003 0.000 0.311 190 F C -1.391 174.102 175.800 -0.512 0.000 1.128 190 F CA -1.477 56.252 58.000 -0.452 0.000 0.946 190 F CB 1.839 40.590 39.000 -0.414 0.000 1.336 190 F HN 0.526 nan 8.300 nan 0.000 0.457 191 V N 1.087 120.820 119.914 -0.301 0.000 2.668 191 V HA 0.535 4.657 4.120 0.003 0.000 0.304 191 V C -0.625 175.471 176.094 0.003 0.000 1.071 191 V CA -0.416 61.724 62.300 -0.268 0.000 0.894 191 V CB 1.870 33.508 31.823 -0.309 0.000 1.008 191 V HN 1.075 nan 8.190 nan 0.000 0.425 192 T N 0.653 115.257 114.554 0.082 0.000 2.744 192 T HA 0.697 5.049 4.350 0.003 0.000 0.291 192 T C 0.031 174.983 174.700 0.420 0.000 0.957 192 T CA -0.272 61.925 62.100 0.163 0.000 1.002 192 T CB 1.247 70.100 68.868 -0.024 0.000 0.919 192 T HN 0.921 nan 8.240 nan 0.000 0.468 193 T N 0.992 115.886 114.554 0.566 0.000 2.930 193 T HA 0.627 4.979 4.350 0.003 0.000 0.290 193 T C -1.421 173.599 174.700 0.533 0.000 1.052 193 T CA -0.935 61.531 62.100 0.610 0.000 1.017 193 T CB 1.642 70.964 68.868 0.757 0.000 1.137 193 T HN 0.699 nan 8.240 nan 0.000 0.511 194 Y N 0.299 120.673 120.300 0.122 0.000 2.354 194 Y HA 0.476 5.028 4.550 0.003 0.000 0.330 194 Y C -0.516 175.353 175.900 -0.052 0.000 1.011 194 Y CA -0.860 57.123 58.100 -0.196 0.000 1.099 194 Y CB 1.723 39.873 38.460 -0.516 0.000 1.179 194 Y HN 0.669 nan 8.280 nan 0.000 0.442 195 K N 6.850 126.990 120.400 -0.433 0.000 2.264 195 K HA 0.286 4.608 4.320 0.003 0.000 0.277 195 K C -1.659 174.761 176.600 -0.300 0.000 1.067 195 K CA -0.542 55.517 56.287 -0.380 0.000 0.900 195 K CB 0.775 32.891 32.500 -0.640 0.000 1.124 195 K HN 0.576 nan 8.250 nan 0.000 0.469 196 Y N 0.380 120.617 120.300 -0.106 0.000 2.553 196 Y HA 0.589 5.141 4.550 0.003 0.000 0.347 196 Y C -1.105 174.924 175.900 0.215 0.000 1.019 196 Y CA -1.464 56.652 58.100 0.027 0.000 1.032 196 Y CB 1.087 39.617 38.460 0.116 0.000 1.284 196 Y HN 0.620 nan 8.280 nan 0.000 0.466 197 W N 3.150 124.313 121.300 -0.228 0.000 3.165 197 W HA 0.450 5.112 4.660 0.003 0.000 0.351 197 W C -0.722 175.449 176.519 -0.579 0.000 1.164 197 W CA -0.458 56.656 57.345 -0.386 0.000 1.074 197 W CB 2.207 31.571 29.460 -0.161 0.000 1.499 197 W HN 0.831 nan 8.180 nan 0.000 0.600 198 H N -0.330 118.310 119.070 -0.717 0.000 2.006 198 H HA 0.124 4.682 4.556 0.003 0.000 0.189 198 H C -0.743 174.431 175.328 -0.256 0.000 0.887 198 H CA 0.404 56.217 56.048 -0.393 0.000 0.958 198 H CB 2.177 31.693 29.762 -0.410 0.000 1.163 198 H HN 0.329 nan 8.280 nan 0.000 0.364 210 D N 2.738 123.090 120.400 -0.081 0.000 2.437 210 D HA 0.567 5.209 4.640 0.003 0.000 0.259 210 D C -0.662 175.522 176.300 -0.193 0.000 1.118 210 D CA -0.505 53.434 54.000 -0.102 0.000 1.017 210 D CB 1.106 41.855 40.800 -0.084 0.000 1.120 210 D HN 0.074 nan 8.370 nan 0.000 0.541 211 K N -0.503 119.729 120.400 -0.280 0.000 2.295 211 K HA 0.459 4.781 4.320 0.003 0.000 0.239 211 K C -0.528 175.514 176.600 -0.931 0.000 0.991 211 K CA -1.215 54.725 56.287 -0.579 0.000 0.845 211 K CB 1.571 33.704 32.500 -0.613 0.000 1.197 211 K HN 0.234 nan 8.250 nan 0.000 0.441 212 K N 1.313 120.946 120.400 -1.278 0.000 2.156 212 K HA 0.559 4.881 4.320 0.003 0.000 0.250 212 K C -0.794 174.659 176.600 -1.913 0.000 0.955 212 K CA -0.475 54.985 56.287 -1.379 0.000 0.855 212 K CB 0.929 32.669 32.500 -1.268 0.000 1.101 212 K HN 0.407 nan 8.250 nan 0.000 0.434 213 F N -0.198 119.295 119.950 -0.762 0.000 2.662 213 F HA 0.476 5.005 4.527 0.003 0.000 0.312 213 F C 0.078 175.692 175.800 -0.311 0.000 1.113 213 F CA -1.034 56.699 58.000 -0.445 0.000 0.951 213 F CB 1.497 40.300 39.000 -0.328 0.000 1.344 213 F HN 0.135 nan 8.300 nan 0.000 0.462 214 R N 0.872 121.330 120.500 -0.070 0.000 2.393 214 R HA 0.830 5.172 4.340 0.003 0.000 0.310 214 R C -1.042 175.061 176.300 -0.328 0.000 0.968 214 R CA -0.944 55.011 56.100 -0.240 0.000 0.867 214 R CB 1.851 31.878 30.300 -0.457 0.000 1.124 214 R HN 0.724 nan 8.270 nan 0.000 0.450 215 A N 3.252 125.882 122.820 -0.316 0.000 2.304 215 A HA 0.474 4.796 4.320 0.003 0.000 0.323 215 A C -0.733 176.731 177.584 -0.201 0.000 1.195 215 A CA -0.769 50.952 52.037 -0.527 0.000 0.826 215 A CB 0.648 18.708 19.000 -1.567 0.000 1.184 215 A HN 0.790 nan 8.150 nan 0.000 0.496 216 K N 2.469 122.930 120.400 0.101 0.000 2.371 216 K HA 0.710 5.031 4.320 0.003 0.000 0.251 216 K C -1.510 175.317 176.600 0.379 0.000 0.934 216 K CA -0.573 55.883 56.287 0.281 0.000 0.798 216 K CB 1.717 34.398 32.500 0.301 0.000 1.204 216 K HN 0.474 nan 8.250 nan 0.000 0.427 217 I N 3.045 123.871 120.570 0.426 0.000 2.337 217 I HA -0.003 4.169 4.170 0.003 0.000 0.291 217 I C 0.935 177.193 176.117 0.235 0.000 1.046 217 I CA -0.115 61.419 61.300 0.389 0.000 1.324 217 I CB 1.614 39.843 38.000 0.382 0.000 1.409 217 I HN 0.938 nan 8.210 nan 0.000 0.494 218 S N 5.205 121.065 115.700 0.266 0.000 2.398 218 S HA 0.157 4.629 4.470 0.003 0.000 0.220 218 S C 0.543 175.197 174.600 0.089 0.000 1.046 218 S CA 0.624 58.951 58.200 0.211 0.000 0.953 218 S CB 0.329 63.779 63.200 0.416 0.000 0.856 218 S HN 0.681 nan 8.310 nan 0.000 0.506 219 Q N -0.208 119.638 119.800 0.076 0.000 2.323 219 Q HA 0.504 4.846 4.340 0.003 0.000 0.271 219 Q C -1.988 173.947 176.000 -0.108 0.000 1.048 219 Q CA -0.387 55.401 55.803 -0.024 0.000 0.792 219 Q CB 2.360 31.119 28.738 0.034 0.000 1.280 219 Q HN 0.405 nan 8.270 nan 0.000 0.441 220 F N 3.298 123.012 119.950 -0.394 0.000 2.536 220 F HA 0.645 5.174 4.527 0.003 0.000 0.322 220 F C -1.819 173.693 175.800 -0.479 0.000 1.144 220 F CA -0.743 56.989 58.000 -0.447 0.000 0.924 220 F CB 1.030 39.724 39.000 -0.511 0.000 1.181 220 F HN 0.490 nan 8.300 nan 0.000 0.438 221 L N 7.159 127.950 121.223 -0.719 0.000 2.493 221 L HA 0.606 4.948 4.340 0.003 0.000 0.265 221 L C -1.886 174.514 176.870 -0.784 0.000 0.954 221 L CA -0.575 53.874 54.840 -0.652 0.000 0.844 221 L CB 1.585 43.182 42.059 -0.769 0.000 1.302 221 L HN 0.411 nan 8.230 nan 0.000 0.405 222 I N 4.679 124.962 120.570 -0.478 0.000 2.362 222 I HA 0.279 4.451 4.170 0.003 0.000 0.289 222 I C -0.287 175.576 176.117 -0.423 0.000 0.994 222 I CA -0.389 60.649 61.300 -0.436 0.000 1.158 222 I CB 1.277 39.200 38.000 -0.128 0.000 1.315 222 I HN 0.400 nan 8.210 nan 0.000 0.451 223 F N 7.705 127.547 119.950 -0.180 0.000 2.629 223 F HA 0.073 4.602 4.527 0.003 0.000 0.377 223 F C -1.005 174.527 175.800 -0.446 0.000 1.101 223 F CA -1.096 56.702 58.000 -0.337 0.000 1.301 223 F CB -0.345 38.518 39.000 -0.229 0.000 1.062 223 F HN 0.391 nan 8.300 nan 0.000 0.583 224 P HA -0.215 nan 4.420 nan 0.000 0.218 224 P C -1.279 175.691 177.300 -0.551 0.000 1.152 224 P CA 1.801 64.478 63.100 -0.705 0.000 0.857 224 P CB -0.758 30.188 31.700 -1.257 0.000 0.787 225 P HA -0.060 nan 4.420 nan 0.000 0.237 225 P C 0.363 177.423 177.300 -0.401 0.000 1.178 225 P CA 1.161 63.941 63.100 -0.534 0.000 0.766 225 P CB -0.287 31.003 31.700 -0.682 0.000 0.876 226 Y N -1.725 118.564 120.300 -0.017 0.000 2.500 226 Y HA 0.276 4.827 4.550 0.003 0.000 0.246 226 Y C 1.176 177.119 175.900 0.072 0.000 1.146 226 Y CA -0.722 57.406 58.100 0.046 0.000 1.230 226 Y CB -0.701 37.749 38.460 -0.017 0.000 1.214 226 Y HN -0.042 nan 8.280 nan 0.000 0.526 227 Q N 0.863 120.716 119.800 0.088 0.000 2.535 227 Q HA 0.075 4.417 4.340 0.003 0.000 0.228 227 Q C 0.221 176.253 176.000 0.053 0.000 1.062 227 Q CA -0.040 55.795 55.803 0.053 0.000 0.967 227 Q CB 0.181 28.898 28.738 -0.034 0.000 1.273 227 Q HN 0.254 nan 8.270 nan 0.000 0.554 228 N N 0.474 119.192 118.700 0.030 0.000 2.735 228 N HA -0.195 4.547 4.740 0.003 0.000 0.248 228 N C -0.549 174.966 175.510 0.008 0.000 1.083 228 N CA 1.127 54.183 53.050 0.010 0.000 0.703 228 N CB -0.542 37.949 38.487 0.006 0.000 1.005 228 N HN 0.566 nan 8.380 nan 0.000 0.550 229 K N -1.173 119.225 120.400 -0.003 0.000 2.517 229 K HA 0.246 4.567 4.320 0.003 0.000 0.210 229 K C 1.227 177.720 176.600 -0.178 0.000 1.166 229 K CA 0.584 56.836 56.287 -0.059 0.000 1.030 229 K CB 1.142 33.632 32.500 -0.017 0.000 0.974 229 K HN 0.257 nan 8.250 nan 0.000 0.585 230 G N 1.083 109.791 108.800 -0.153 0.000 2.184 230 G HA2 -0.230 3.732 3.960 0.003 0.000 0.206 230 G HA3 -0.230 3.732 3.960 0.003 0.000 0.206 230 G C 0.612 175.382 174.900 -0.218 0.000 0.995 230 G CA 0.050 45.041 45.100 -0.182 0.000 0.651 230 G HN 0.252 nan 8.290 nan 0.000 0.511 231 H N 0.630 119.659 119.070 -0.068 0.000 2.293 231 H HA -0.064 4.494 4.556 0.003 0.000 0.300 231 H C 2.899 178.226 175.328 -0.002 0.000 1.082 231 H CA 2.159 58.170 56.048 -0.062 0.000 1.308 231 H CB -0.780 28.937 29.762 -0.076 0.000 1.375 231 H HN 0.451 nan 8.280 nan 0.000 0.495 232 G N 0.121 109.042 108.800 0.201 0.000 2.469 232 G HA2 -0.258 3.704 3.960 0.003 0.000 0.220 232 G HA3 -0.258 3.704 3.960 0.003 0.000 0.220 232 G C 1.967 176.989 174.900 0.203 0.000 1.136 232 G CA 1.237 46.532 45.100 0.326 0.000 0.759 232 G HN 0.343 nan 8.290 nan 0.000 0.562 233 S N -0.366 115.350 115.700 0.028 0.000 2.357 233 S HA -0.131 4.341 4.470 0.003 0.000 0.221 233 S C 2.430 177.008 174.600 -0.036 0.000 1.031 233 S CA 1.131 59.317 58.200 -0.022 0.000 0.982 233 S CB -0.483 62.666 63.200 -0.085 0.000 0.853 233 S HN 0.517 nan 8.310 nan 0.000 0.458 234 C N 1.178 120.360 119.300 -0.196 0.000 2.440 234 C HA 0.081 4.543 4.460 0.003 0.000 0.278 234 C C 2.520 177.359 174.990 -0.252 0.000 1.295 234 C CA 0.283 59.029 59.018 -0.454 0.000 1.738 234 C CB -1.283 25.704 27.740 -1.254 0.000 1.987 234 C HN 0.509 nan 8.230 nan 0.000 0.492 235 L N 0.032 121.246 121.223 -0.015 0.000 2.056 235 L HA -0.099 4.243 4.340 0.003 0.000 0.207 235 L C 2.280 179.255 176.870 0.175 0.000 1.078 235 L CA 1.884 56.794 54.840 0.117 0.000 0.749 235 L CB -1.189 40.945 42.059 0.126 0.000 0.901 235 L HN 0.475 nan 8.230 nan 0.000 0.433 236 Y N 0.389 120.805 120.300 0.194 0.000 2.163 236 Y HA -0.229 4.322 4.550 0.003 0.000 0.288 236 Y C 2.569 178.425 175.900 -0.074 0.000 1.136 236 Y CA 2.094 60.252 58.100 0.095 0.000 1.147 236 Y CB -0.298 38.110 38.460 -0.088 0.000 0.987 236 Y HN 0.329 nan 8.280 nan 0.000 0.509 237 E N 0.445 120.549 120.200 -0.159 0.000 2.153 237 E HA -0.148 4.204 4.350 0.003 0.000 0.194 237 E C 2.224 178.676 176.600 -0.247 0.000 0.988 237 E CA 1.321 57.567 56.400 -0.256 0.000 0.811 237 E CB -0.565 29.055 29.700 -0.133 0.000 0.746 237 E HN 0.534 nan 8.360 nan 0.000 0.466 238 A N 0.276 122.985 122.820 -0.185 0.000 1.873 238 A HA -0.125 4.197 4.320 0.003 0.000 0.215 238 A C 2.325 179.750 177.584 -0.266 0.000 1.186 238 A CA 1.449 53.399 52.037 -0.145 0.000 0.616 238 A CB -0.614 18.364 19.000 -0.035 0.000 0.823 238 A HN 0.314 nan 8.150 nan 0.000 0.442 239 I N -0.133 120.175 120.570 -0.438 0.000 2.202 239 I HA -0.205 3.967 4.170 0.003 0.000 0.242 239 I C 2.218 177.810 176.117 -0.874 0.000 1.091 239 I CA 0.782 61.572 61.300 -0.849 0.000 1.368 239 I CB -0.308 37.021 38.000 -1.117 0.000 1.058 239 I HN 0.231 nan 8.210 nan 0.000 0.410 240 I N 0.549 120.731 120.570 -0.647 0.000 2.142 240 I HA -0.294 3.878 4.170 0.003 0.000 0.240 240 I C 2.626 178.627 176.117 -0.193 0.000 1.078 240 I CA 1.632 62.693 61.300 -0.399 0.000 1.343 240 I CB -1.319 36.378 38.000 -0.505 0.000 1.046 240 I HN 0.304 nan 8.210 nan 0.000 0.405 241 Q N 0.789 120.470 119.800 -0.199 0.000 2.135 241 Q HA -0.196 4.145 4.340 0.003 0.000 0.204 241 Q C 2.474 178.448 176.000 -0.044 0.000 0.981 241 Q CA 2.297 58.045 55.803 -0.091 0.000 0.856 241 Q CB -0.469 28.219 28.738 -0.084 0.000 0.902 241 Q HN 0.429 nan 8.270 nan 0.000 0.425 242 S N -1.271 114.371 115.700 -0.098 0.000 2.355 242 S HA -0.120 4.352 4.470 0.003 0.000 0.222 242 S C 1.423 176.105 174.600 0.137 0.000 1.031 242 S CA 1.206 59.395 58.200 -0.018 0.000 0.993 242 S CB -0.407 62.737 63.200 -0.093 0.000 0.859 242 S HN 0.623 nan 8.310 nan 0.000 0.453 243 W N 0.932 122.227 121.300 -0.008 0.000 2.402 243 W HA 0.157 4.819 4.660 0.004 0.000 0.286 243 W C 1.965 178.482 176.519 -0.004 0.000 1.221 243 W CA -0.116 57.231 57.345 0.003 0.000 1.257 243 W CB -1.203 28.252 29.460 -0.009 0.000 1.120 243 W HN 0.342 nan 8.180 nan 0.000 0.551 244 L N 0.448 121.792 121.223 0.202 0.000 2.046 244 L HA -0.165 4.177 4.340 0.003 0.000 0.208 244 L C 2.124 179.045 176.870 0.086 0.000 1.077 244 L CA 1.779 56.685 54.840 0.112 0.000 0.747 244 L CB -1.368 40.729 42.059 0.064 0.000 0.896 244 L HN 0.041 nan 8.230 nan 0.000 0.432 245 E N -1.138 119.114 120.200 0.086 0.000 2.208 245 E HA -0.153 4.199 4.350 0.003 0.000 0.193 245 E C 0.343 176.987 176.600 0.072 0.000 0.988 245 E CA 0.312 56.752 56.400 0.067 0.000 0.828 245 E CB -0.026 29.709 29.700 0.059 0.000 0.763 245 E HN 0.321 nan 8.360 nan 0.000 0.478 246 D N 0.988 121.452 120.400 0.107 0.000 2.344 246 D HA 0.010 4.652 4.640 0.003 0.000 0.253 246 D C 0.384 176.710 176.300 0.043 0.000 1.255 246 D CA 0.152 54.207 54.000 0.092 0.000 0.894 246 D CB 0.698 41.586 40.800 0.148 0.000 1.067 246 D HN -0.125 nan 8.370 nan 0.000 0.492 247 K N 1.224 121.632 120.400 0.014 0.000 2.281 247 K HA -0.126 4.196 4.320 0.003 0.000 0.203 247 K C 1.771 178.332 176.600 -0.065 0.000 1.046 247 K CA 1.193 57.467 56.287 -0.023 0.000 0.938 247 K CB 0.037 32.521 32.500 -0.027 0.000 0.737 247 K HN 0.411 nan 8.250 nan 0.000 0.458 248 S N 0.341 116.009 115.700 -0.052 0.000 2.522 248 S HA 0.025 4.497 4.470 0.003 0.000 0.227 248 S C 0.768 175.289 174.600 -0.131 0.000 0.986 248 S CA 0.097 58.234 58.200 -0.106 0.000 0.929 248 S CB -0.040 63.155 63.200 -0.009 0.000 0.769 248 S HN 0.000 nan 8.310 nan 0.000 0.529 249 I N 3.196 123.716 120.570 -0.083 0.000 2.312 249 I HA 0.231 4.403 4.170 0.003 0.000 0.291 249 I C 1.144 177.185 176.117 -0.125 0.000 1.031 249 I CA -0.055 61.174 61.300 -0.118 0.000 1.293 249 I CB 0.487 38.408 38.000 -0.132 0.000 1.403 249 I HN 0.164 nan 8.210 nan 0.000 0.484 250 T N 4.664 119.117 114.554 -0.169 0.000 2.770 250 T HA -0.011 4.341 4.350 0.003 0.000 0.258 250 T C 0.738 175.423 174.700 -0.025 0.000 1.039 250 T CA 0.887 62.919 62.100 -0.112 0.000 1.143 250 T CB 0.317 69.110 68.868 -0.124 0.000 0.866 250 T HN 0.601 nan 8.240 nan 0.000 0.428 251 E N -0.366 119.833 120.200 -0.000 0.000 2.367 251 E HA 0.550 4.902 4.350 0.003 0.000 0.273 251 E C -1.756 174.855 176.600 0.019 0.000 0.903 251 E CA -0.612 55.807 56.400 0.031 0.000 0.764 251 E CB 1.729 31.473 29.700 0.072 0.000 1.252 251 E HN 0.154 nan 8.360 nan 0.000 0.446 252 I N 2.425 123.042 120.570 0.078 0.000 2.418 252 I HA 0.303 4.475 4.170 0.003 0.000 0.287 252 I C -0.193 176.038 176.117 0.190 0.000 1.008 252 I CA -0.368 61.014 61.300 0.137 0.000 1.104 252 I CB 2.061 40.211 38.000 0.249 0.000 1.264 252 I HN 0.395 nan 8.210 nan 0.000 0.438 253 T N 5.177 119.864 114.554 0.221 0.000 2.901 253 T HA 0.686 5.038 4.350 0.003 0.000 0.293 253 T C -1.273 173.590 174.700 0.271 0.000 1.084 253 T CA -0.454 61.784 62.100 0.231 0.000 1.008 253 T CB 1.877 70.871 68.868 0.210 0.000 1.170 253 T HN 0.166 nan 8.240 nan 0.000 0.509 254 V N 3.161 123.219 119.914 0.240 0.000 2.409 254 V HA 0.469 4.591 4.120 0.003 0.000 0.291 254 V C -0.151 176.037 176.094 0.157 0.000 1.020 254 V CA -0.825 61.621 62.300 0.244 0.000 0.848 254 V CB 1.301 33.321 31.823 0.328 0.000 0.990 254 V HN 0.946 nan 8.190 nan 0.000 0.430 255 E N 4.361 124.634 120.200 0.120 0.000 2.217 255 E HA 0.114 4.466 4.350 0.003 0.000 0.279 255 E C 0.006 176.632 176.600 0.044 0.000 1.068 255 E CA -0.000 56.439 56.400 0.065 0.000 0.882 255 E CB 0.104 29.835 29.700 0.053 0.000 1.039 255 E HN 0.653 nan 8.360 nan 0.000 0.418 256 D N 4.876 125.301 120.400 0.040 0.000 2.829 256 D HA -0.168 4.474 4.640 0.003 0.000 0.219 256 D C -1.931 174.390 176.300 0.036 0.000 1.239 256 D CA 0.404 54.423 54.000 0.032 0.000 0.685 256 D CB -0.891 39.917 40.800 0.014 0.000 0.950 256 D HN 0.436 nan 8.370 nan 0.000 0.398 257 P HA 0.063 nan 4.420 nan 0.000 0.272 257 P C 0.213 177.573 177.300 0.099 0.000 1.223 257 P CA -0.256 62.920 63.100 0.126 0.000 0.784 257 P CB 0.797 32.665 31.700 0.280 0.000 0.923 258 N N 0.331 119.099 118.700 0.113 0.000 2.491 258 N HA 0.068 4.810 4.740 0.003 0.000 0.279 258 N C 1.032 176.592 175.510 0.084 0.000 1.236 258 N CA -0.590 52.514 53.050 0.089 0.000 0.982 258 N CB 0.001 38.545 38.487 0.095 0.000 1.194 258 N HN 0.349 nan 8.380 nan 0.000 0.582 259 E N -0.004 120.233 120.200 0.062 0.000 2.065 259 E HA -0.246 4.106 4.350 0.003 0.000 0.201 259 E C 1.691 178.301 176.600 0.016 0.000 1.016 259 E CA 2.341 58.761 56.400 0.033 0.000 0.818 259 E CB -0.773 28.948 29.700 0.036 0.000 0.749 259 E HN 0.671 nan 8.360 nan 0.000 0.453 260 A N -0.572 122.275 122.820 0.044 0.000 1.933 260 A HA -0.120 4.202 4.320 0.003 0.000 0.218 260 A C 2.198 179.774 177.584 -0.013 0.000 1.175 260 A CA 1.445 53.495 52.037 0.021 0.000 0.628 260 A CB -0.867 18.168 19.000 0.058 0.000 0.814 260 A HN 0.467 nan 8.150 nan 0.000 0.444 261 F N 0.778 120.655 119.950 -0.122 0.000 2.293 261 F HA -0.052 4.477 4.527 0.003 0.000 0.297 261 F C 1.754 177.412 175.800 -0.236 0.000 1.089 261 F CA 1.388 59.255 58.000 -0.222 0.000 1.377 261 F CB -0.068 38.806 39.000 -0.209 0.000 1.051 261 F HN 0.204 nan 8.300 nan 0.000 0.511 262 D N 0.470 120.784 120.400 -0.144 0.000 2.097 262 D HA -0.181 4.461 4.640 0.003 0.000 0.195 262 D C 1.787 177.922 176.300 -0.277 0.000 0.989 262 D CA 1.565 55.448 54.000 -0.195 0.000 0.827 262 D CB -0.364 40.393 40.800 -0.072 0.000 0.966 262 D HN 0.282 nan 8.370 nan 0.000 0.456 263 D N 0.279 120.548 120.400 -0.218 0.000 2.144 263 D HA -0.115 4.527 4.640 0.003 0.000 0.199 263 D C 2.203 178.326 176.300 -0.296 0.000 0.984 263 D CA 0.256 54.133 54.000 -0.203 0.000 0.834 263 D CB -0.296 40.424 40.800 -0.133 0.000 0.955 263 D HN 0.221 nan 8.370 nan 0.000 0.465 264 L N 0.407 121.368 121.223 -0.436 0.000 2.044 264 L HA -0.093 4.249 4.340 0.003 0.000 0.205 264 L C 2.520 178.942 176.870 -0.748 0.000 1.075 264 L CA 1.082 55.589 54.840 -0.555 0.000 0.747 264 L CB -0.053 41.612 42.059 -0.657 0.000 0.903 264 L HN -0.125 nan 8.230 nan 0.000 0.435 265 R N -0.092 119.772 120.500 -1.060 0.000 2.094 265 R HA -0.233 4.109 4.340 0.003 0.000 0.239 265 R C 1.850 177.885 176.300 -0.441 0.000 1.137 265 R CA 2.425 57.920 56.100 -1.009 0.000 0.943 265 R CB -0.469 29.323 30.300 -0.848 0.000 0.850 265 R HN 0.446 nan 8.270 nan 0.000 0.433 266 D N -0.283 119.922 120.400 -0.326 0.000 2.097 266 D HA -0.177 4.464 4.640 0.003 0.000 0.195 266 D C 1.976 178.189 176.300 -0.145 0.000 0.989 266 D CA 1.110 54.999 54.000 -0.184 0.000 0.827 266 D CB -0.315 40.391 40.800 -0.157 0.000 0.966 266 D HN 0.275 nan 8.370 nan 0.000 0.456 267 R N 0.372 120.768 120.500 -0.173 0.000 2.081 267 R HA -0.116 4.226 4.340 0.003 0.000 0.235 267 R C 1.642 177.893 176.300 -0.082 0.000 1.131 267 R CA 1.437 57.464 56.100 -0.121 0.000 0.960 267 R CB -0.024 30.196 30.300 -0.133 0.000 0.856 267 R HN 0.098 nan 8.270 nan 0.000 0.436 268 N N 0.272 118.922 118.700 -0.082 0.000 2.270 268 N HA -0.098 4.644 4.740 0.003 0.000 0.181 268 N C 1.063 176.606 175.510 0.055 0.000 1.016 268 N CA 1.272 54.334 53.050 0.021 0.000 0.870 268 N CB -0.034 38.551 38.487 0.163 0.000 0.979 268 N HN 0.201 nan 8.380 nan 0.000 0.431 269 D N 0.458 120.889 120.400 0.051 0.000 2.097 269 D HA -0.072 4.570 4.640 0.003 0.000 0.197 269 D C 1.903 178.206 176.300 0.005 0.000 0.984 269 D CA 0.601 54.627 54.000 0.043 0.000 0.826 269 D CB -0.168 40.648 40.800 0.025 0.000 0.973 269 D HN 0.114 nan 8.370 nan 0.000 0.460 270 I N 0.992 121.552 120.570 -0.017 0.000 2.118 270 I HA -0.265 3.907 4.170 0.003 0.000 0.241 270 I C 2.420 178.545 176.117 0.013 0.000 1.070 270 I CA 1.273 62.566 61.300 -0.011 0.000 1.327 270 I CB -1.044 36.940 38.000 -0.028 0.000 1.034 270 I HN 0.165 nan 8.210 nan 0.000 0.405 271 Q N 0.404 120.207 119.800 0.005 0.000 2.226 271 Q HA -0.229 4.113 4.340 0.003 0.000 0.204 271 Q C 2.397 178.413 176.000 0.026 0.000 0.975 271 Q CA 1.366 57.176 55.803 0.012 0.000 0.866 271 Q CB 0.044 28.779 28.738 -0.004 0.000 0.915 271 Q HN 0.361 nan 8.270 nan 0.000 0.440 272 R N -0.418 120.098 120.500 0.027 0.000 2.075 272 R HA -0.104 4.238 4.340 0.003 0.000 0.226 272 R C 2.054 178.397 176.300 0.073 0.000 1.114 272 R CA 0.785 56.906 56.100 0.035 0.000 0.972 272 R CB -0.041 30.270 30.300 0.018 0.000 0.869 272 R HN 0.229 nan 8.270 nan 0.000 0.437 273 L N 1.034 122.298 121.223 0.068 0.000 2.083 273 L HA -0.091 4.251 4.340 0.003 0.000 0.209 273 L C 2.489 179.497 176.870 0.231 0.000 1.083 273 L CA 1.659 56.575 54.840 0.126 0.000 0.752 273 L CB -0.447 41.628 42.059 0.027 0.000 0.899 273 L HN 0.127 nan 8.230 nan 0.000 0.433 274 R N -0.639 119.944 120.500 0.138 0.000 2.075 274 R HA -0.183 4.159 4.340 0.003 0.000 0.232 274 R C 2.207 178.560 176.300 0.088 0.000 1.126 274 R CA 1.299 57.467 56.100 0.113 0.000 0.963 274 R CB -0.258 30.084 30.300 0.070 0.000 0.858 274 R HN 0.249 nan 8.270 nan 0.000 0.435 275 K N 0.948 121.393 120.400 0.075 0.000 2.362 275 K HA -0.056 4.265 4.320 0.003 0.000 0.200 275 K C 1.415 178.051 176.600 0.060 0.000 1.046 275 K CA 0.785 57.103 56.287 0.052 0.000 0.952 275 K CB 0.147 32.671 32.500 0.040 0.000 0.753 275 K HN 0.152 nan 8.250 nan 0.000 0.466 276 L N -0.659 120.630 121.223 0.111 0.000 2.607 276 L HA 0.199 4.541 4.340 0.003 0.000 0.228 276 L C 1.067 177.928 176.870 -0.015 0.000 1.123 276 L CA 0.374 55.276 54.840 0.103 0.000 0.890 276 L CB 0.382 42.605 42.059 0.275 0.000 1.103 276 L HN 0.480 nan 8.230 nan 0.000 0.468 277 G N -0.893 107.909 108.800 0.004 0.000 2.179 277 G HA2 -0.371 3.591 3.960 0.003 0.000 0.260 277 G HA3 -0.371 3.591 3.960 0.003 0.000 0.260 277 G C 0.539 175.362 174.900 -0.128 0.000 0.977 277 G CA 0.276 45.331 45.100 -0.075 0.000 0.641 277 G HN 0.339 nan 8.290 nan 0.000 0.533 278 Y N 0.616 120.878 120.300 -0.065 0.000 2.483 278 Y HA -0.027 4.525 4.550 0.003 0.000 0.291 278 Y C 2.457 178.281 175.900 -0.127 0.000 1.143 278 Y CA 1.407 59.400 58.100 -0.178 0.000 1.289 278 Y CB -0.101 38.312 38.460 -0.078 0.000 0.983 278 Y HN 0.344 nan 8.280 nan 0.000 0.556 279 D N -0.161 120.307 120.400 0.114 0.000 2.104 279 D HA -0.197 4.445 4.640 0.003 0.000 0.194 279 D C 2.239 178.577 176.300 0.063 0.000 0.994 279 D CA 1.495 55.562 54.000 0.113 0.000 0.830 279 D CB -0.162 40.682 40.800 0.073 0.000 0.959 279 D HN 0.292 nan 8.370 nan 0.000 0.452 280 A N -0.223 122.592 122.820 -0.008 0.000 1.970 280 A HA -0.036 4.286 4.320 0.003 0.000 0.216 280 A C 2.523 180.067 177.584 -0.067 0.000 1.170 280 A CA 1.003 53.022 52.037 -0.030 0.000 0.645 280 A CB -0.517 18.454 19.000 -0.049 0.000 0.816 280 A HN 0.179 nan 8.150 nan 0.000 0.447 281 V N -1.092 118.717 119.914 -0.174 0.000 2.407 281 V HA -0.188 3.933 4.120 0.003 0.000 0.248 281 V C 1.362 177.349 176.094 -0.178 0.000 1.055 281 V CA 1.394 63.540 62.300 -0.257 0.000 1.049 281 V CB -0.882 30.681 31.823 -0.432 0.000 0.662 281 V HN 0.553 nan 8.190 nan 0.000 0.455 282 F N -0.142 119.880 119.950 0.119 0.000 2.798 282 F HA 0.356 4.885 4.527 0.003 0.000 0.291 282 F C 1.461 177.288 175.800 0.045 0.000 1.174 282 F CA -0.194 57.859 58.000 0.089 0.000 1.392 282 F CB -0.175 38.870 39.000 0.076 0.000 0.966 282 F HN 0.166 nan 8.300 nan 0.000 0.509 283 Q N 1.058 120.945 119.800 0.144 0.000 2.112 283 Q HA 0.261 4.603 4.340 0.003 0.000 0.222 283 Q C 0.270 176.299 176.000 0.048 0.000 0.798 283 Q CA 0.104 55.956 55.803 0.083 0.000 1.060 283 Q CB 0.183 28.952 28.738 0.052 0.000 1.184 283 Q HN 0.194 nan 8.270 nan 0.000 0.475 284 K N -0.275 120.157 120.400 0.053 0.000 2.263 284 K HA 0.521 4.843 4.320 0.003 0.000 0.282 284 K C -0.192 176.428 176.600 0.034 0.000 1.089 284 K CA 0.127 56.425 56.287 0.019 0.000 0.907 284 K CB -1.171 31.320 32.500 -0.014 0.000 1.148 284 K HN 0.586 nan 8.250 nan 0.000 0.470 285 H N 0.449 119.532 119.070 0.021 0.000 3.981 285 H HA 0.528 5.086 4.556 0.003 0.000 0.208 285 H C 1.073 176.410 175.328 0.016 0.000 1.611 285 H CA 0.529 56.590 56.048 0.022 0.000 1.470 285 H CB -0.452 29.318 29.762 0.014 0.000 1.777 285 H HN 1.438 nan 8.280 nan 0.000 0.727 286 S N -0.709 115.005 115.700 0.023 0.000 2.790 286 S HA 0.469 4.940 4.470 0.003 0.000 0.213 286 S C 0.991 175.611 174.600 0.032 0.000 0.790 286 S CA 1.158 59.368 58.200 0.017 0.000 1.339 286 S CB -0.895 62.304 63.200 -0.001 0.000 1.297 286 S HN 1.949 nan 8.310 nan 0.000 0.565 287 D N -1.545 118.890 120.400 0.058 0.000 3.393 287 D HA 0.401 5.043 4.640 0.003 0.000 0.178 287 D C 0.865 177.232 176.300 0.111 0.000 1.201 287 D CA 2.456 56.513 54.000 0.095 0.000 1.086 287 D CB -1.672 39.176 40.800 0.080 0.000 0.568 287 D HN 2.214 nan 8.370 nan 0.000 0.637 288 L N -3.395 117.910 121.223 0.136 0.000 2.789 288 L HA 0.990 5.332 4.340 0.003 0.000 0.258 288 L C 1.038 178.020 176.870 0.186 0.000 0.966 288 L CA 0.563 55.488 54.840 0.141 0.000 0.916 288 L CB 0.788 43.034 42.059 0.312 0.000 1.475 288 L HN 2.733 nan 8.230 nan 0.000 0.418 289 S N -0.319 115.479 115.700 0.163 0.000 2.566 289 S HA 0.383 4.855 4.470 0.003 0.000 0.280 289 S C 0.823 175.565 174.600 0.235 0.000 1.343 289 S CA 0.454 58.759 58.200 0.175 0.000 1.036 289 S CB -0.049 63.242 63.200 0.152 0.000 0.866 289 S HN 0.962 nan 8.310 nan 0.000 0.526 290 D N 0.896 121.388 120.400 0.154 0.000 2.117 290 D HA -0.100 4.542 4.640 0.003 0.000 0.198 290 D C 1.930 178.298 176.300 0.112 0.000 0.982 290 D CA 1.529 55.604 54.000 0.126 0.000 0.828 290 D CB -0.016 40.831 40.800 0.079 0.000 0.967 290 D HN 0.814 nan 8.370 nan 0.000 0.464 291 E N 0.254 120.521 120.200 0.112 0.000 2.268 291 E HA -0.165 4.187 4.350 0.003 0.000 0.195 291 E C 1.953 178.626 176.600 0.122 0.000 0.995 291 E CA 0.385 56.838 56.400 0.088 0.000 0.836 291 E CB -0.661 29.087 29.700 0.078 0.000 0.763 291 E HN 0.369 nan 8.360 nan 0.000 0.491 292 F N 1.622 121.605 119.950 0.055 0.000 2.219 292 F HA 0.127 4.655 4.527 0.003 0.000 0.294 292 F C 2.047 177.918 175.800 0.118 0.000 1.086 292 F CA 0.561 58.608 58.000 0.079 0.000 1.330 292 F CB -0.089 38.965 39.000 0.090 0.000 1.047 292 F HN -0.142 nan 8.300 nan 0.000 0.495 293 L N 0.149 121.426 121.223 0.089 0.000 2.141 293 L HA -0.147 4.195 4.340 0.003 0.000 0.209 293 L C 2.344 179.078 176.870 -0.226 0.000 1.094 293 L CA 1.553 56.425 54.840 0.053 0.000 0.763 293 L CB -0.610 41.606 42.059 0.262 0.000 0.908 293 L HN 0.196 nan 8.230 nan 0.000 0.437 294 E N 0.424 120.529 120.200 -0.159 0.000 2.028 294 E HA -0.180 4.172 4.350 0.003 0.000 0.190 294 E C 2.284 178.749 176.600 -0.225 0.000 0.984 294 E CA 1.576 57.855 56.400 -0.201 0.000 0.800 294 E CB -0.047 29.597 29.700 -0.093 0.000 0.758 294 E HN 0.399 nan 8.360 nan 0.000 0.448 295 S N -0.143 115.451 115.700 -0.175 0.000 2.383 295 S HA -0.222 4.249 4.470 0.003 0.000 0.229 295 S C 2.207 176.691 174.600 -0.193 0.000 1.030 295 S CA 1.618 59.728 58.200 -0.151 0.000 1.002 295 S CB -0.873 62.272 63.200 -0.092 0.000 0.829 295 S HN 0.358 nan 8.310 nan 0.000 0.467 296 S N 1.893 117.411 115.700 -0.303 0.000 2.414 296 S HA 0.027 4.498 4.470 0.003 0.000 0.227 296 S C 1.983 176.466 174.600 -0.195 0.000 1.022 296 S CA 0.572 58.662 58.200 -0.183 0.000 0.958 296 S CB -0.557 62.543 63.200 -0.167 0.000 0.797 296 S HN 0.616 nan 8.310 nan 0.000 0.493 297 R N 1.605 121.806 120.500 -0.498 0.000 2.092 297 R HA 0.033 4.375 4.340 0.003 0.000 0.231 297 R C 2.113 178.234 176.300 -0.298 0.000 1.119 297 R CA 1.297 56.969 56.100 -0.713 0.000 0.970 297 R CB -0.156 29.465 30.300 -1.130 0.000 0.864 297 R HN 0.410 nan 8.270 nan 0.000 0.440 298 K N -0.264 120.001 120.400 -0.224 0.000 2.148 298 K HA -0.013 4.309 4.320 0.003 0.000 0.204 298 K C 2.120 178.679 176.600 -0.068 0.000 1.050 298 K CA 1.475 57.690 56.287 -0.120 0.000 0.942 298 K CB 0.068 32.507 32.500 -0.102 0.000 0.724 298 K HN 0.090 nan 8.250 nan 0.000 0.446 299 S N 1.593 117.259 115.700 -0.057 0.000 2.368 299 S HA -0.053 4.419 4.470 0.003 0.000 0.225 299 S C 1.824 176.435 174.600 0.018 0.000 1.030 299 S CA 1.033 59.233 58.200 -0.001 0.000 0.999 299 S CB -0.134 63.093 63.200 0.044 0.000 0.844 299 S HN 0.206 nan 8.310 nan 0.000 0.459 300 L N 0.793 122.017 121.223 0.002 0.000 2.478 300 L HA 0.139 4.480 4.340 0.003 0.000 0.223 300 L C 0.857 177.742 176.870 0.026 0.000 1.140 300 L CA 0.422 55.269 54.840 0.013 0.000 0.842 300 L CB -0.358 41.697 42.059 -0.008 0.000 0.953 300 L HN 0.251 nan 8.230 nan 0.000 0.452 301 K N -0.982 119.422 120.400 0.007 0.000 3.274 301 K HA -0.204 4.118 4.320 0.003 0.000 0.305 301 K C 0.096 176.726 176.600 0.050 0.000 1.225 301 K CA 0.474 56.775 56.287 0.023 0.000 0.904 301 K CB -1.154 31.374 32.500 0.048 0.000 1.227 301 K HN 0.124 nan 8.250 nan 0.000 0.453 302 L N 1.895 123.151 121.223 0.055 0.000 2.464 302 L HA 0.088 4.430 4.340 0.003 0.000 0.264 302 L C 1.233 178.148 176.870 0.076 0.000 1.199 302 L CA 0.528 55.426 54.840 0.098 0.000 0.818 302 L CB 0.451 42.602 42.059 0.153 0.000 1.102 302 L HN 0.206 nan 8.230 nan 0.000 0.473 303 E N 0.263 120.525 120.200 0.103 0.000 2.331 303 E HA 0.087 4.439 4.350 0.003 0.000 0.272 303 E C 0.486 177.142 176.600 0.093 0.000 1.036 303 E CA -0.442 56.009 56.400 0.085 0.000 0.864 303 E CB 0.935 30.696 29.700 0.102 0.000 1.035 303 E HN 0.603 nan 8.360 nan 0.000 0.408 304 E N 2.346 122.579 120.200 0.055 0.000 2.086 304 E HA -0.297 4.055 4.350 0.003 0.000 0.200 304 E C 1.775 178.450 176.600 0.125 0.000 1.012 304 E CA 1.634 58.078 56.400 0.074 0.000 0.812 304 E CB 0.164 29.879 29.700 0.025 0.000 0.743 304 E HN 0.488 nan 8.360 nan 0.000 0.453 305 R N 0.044 120.593 120.500 0.082 0.000 2.091 305 R HA -0.184 4.158 4.340 0.003 0.000 0.238 305 R C 2.400 178.737 176.300 0.061 0.000 1.136 305 R CA 1.677 57.815 56.100 0.062 0.000 0.959 305 R CB -0.687 29.640 30.300 0.045 0.000 0.856 305 R HN 0.278 nan 8.270 nan 0.000 0.437 306 Q N 0.300 120.149 119.800 0.080 0.000 2.046 306 Q HA -0.107 4.235 4.340 0.003 0.000 0.200 306 Q C 1.854 177.891 176.000 0.062 0.000 0.975 306 Q CA 1.378 57.218 55.803 0.062 0.000 0.836 306 Q CB -0.492 28.295 28.738 0.082 0.000 0.896 306 Q HN 0.262 nan 8.270 nan 0.000 0.428 307 F N 0.962 120.889 119.950 -0.038 0.000 2.065 307 F HA -0.239 4.290 4.527 0.003 0.000 0.298 307 F C 1.518 177.258 175.800 -0.099 0.000 1.112 307 F CA 2.357 60.318 58.000 -0.067 0.000 1.212 307 F CB -0.559 38.408 39.000 -0.055 0.000 0.975 307 F HN 0.232 nan 8.300 nan 0.000 0.476 308 N N -0.336 118.387 118.700 0.038 0.000 2.272 308 N HA -0.162 4.580 4.740 0.003 0.000 0.185 308 N C 1.780 177.181 175.510 -0.182 0.000 1.014 308 N CA 1.003 53.991 53.050 -0.103 0.000 0.870 308 N CB -0.158 38.350 38.487 0.035 0.000 0.975 308 N HN 0.340 nan 8.380 nan 0.000 0.433 309 R N 0.527 120.950 120.500 -0.128 0.000 2.090 309 R HA 0.042 4.384 4.340 0.003 0.000 0.228 309 R C 2.030 178.219 176.300 -0.186 0.000 1.110 309 R CA 0.712 56.737 56.100 -0.125 0.000 0.973 309 R CB -0.235 30.020 30.300 -0.075 0.000 0.869 309 R HN 0.245 nan 8.270 nan 0.000 0.440 310 L N 0.224 121.304 121.223 -0.239 0.000 2.093 310 L HA -0.145 4.197 4.340 0.003 0.000 0.208 310 L C 2.362 178.991 176.870 -0.401 0.000 1.085 310 L CA 0.872 55.549 54.840 -0.271 0.000 0.755 310 L CB -0.404 41.500 42.059 -0.258 0.000 0.904 310 L HN 0.016 nan 8.230 nan 0.000 0.435 311 V N 0.075 119.608 119.914 -0.635 0.000 2.295 311 V HA -0.319 3.803 4.120 0.003 0.000 0.246 311 V C 2.496 178.305 176.094 -0.476 0.000 1.049 311 V CA 2.105 63.901 62.300 -0.841 0.000 1.024 311 V CB -0.455 30.805 31.823 -0.939 0.000 0.648 311 V HN 0.515 nan 8.190 nan 0.000 0.447 312 E N -0.274 119.736 120.200 -0.315 0.000 2.058 312 E HA -0.262 4.090 4.350 0.003 0.000 0.194 312 E C 2.248 178.759 176.600 -0.148 0.000 0.997 312 E CA 1.748 58.035 56.400 -0.190 0.000 0.801 312 E CB -0.170 29.447 29.700 -0.139 0.000 0.746 312 E HN 0.540 nan 8.360 nan 0.000 0.450 313 M N 0.076 119.587 119.600 -0.148 0.000 2.229 313 M HA -0.114 4.368 4.480 0.003 0.000 0.264 313 M C 2.057 178.309 176.300 -0.079 0.000 1.063 313 M CA 0.995 56.234 55.300 -0.101 0.000 1.114 313 M CB 0.055 32.597 32.600 -0.096 0.000 1.387 313 M HN 0.198 nan 8.290 nan 0.000 0.420 314 L N -0.485 120.676 121.223 -0.104 0.000 2.492 314 L HA -0.058 4.284 4.340 0.003 0.000 0.223 314 L C 1.956 178.826 176.870 -0.000 0.000 1.132 314 L CA 0.223 55.050 54.840 -0.022 0.000 0.850 314 L CB -0.155 41.933 42.059 0.048 0.000 0.966 314 L HN 0.331 nan 8.230 nan 0.000 0.454 315 L N -0.382 120.807 121.223 -0.057 0.000 2.145 315 L HA -0.096 4.245 4.340 0.003 0.000 0.201 315 L C 2.352 179.216 176.870 -0.011 0.000 1.075 315 L CA 0.859 55.684 54.840 -0.024 0.000 0.773 315 L CB -0.243 41.781 42.059 -0.059 0.000 0.936 315 L HN 0.306 nan 8.230 nan 0.000 0.451 316 L N -2.127 119.081 121.223 -0.026 0.000 2.395 316 L HA -0.064 4.278 4.340 0.003 0.000 0.218 316 L C 2.409 179.274 176.870 -0.009 0.000 1.130 316 L CA 0.591 55.421 54.840 -0.017 0.000 0.826 316 L CB -0.352 41.692 42.059 -0.025 0.000 0.941 316 L HN 0.138 nan 8.230 nan 0.000 0.451 317 L N 2.325 123.544 121.223 -0.006 0.000 1.976 317 L HA -0.135 4.207 4.340 0.003 0.000 0.209 317 L C 1.541 178.418 176.870 0.011 0.000 1.071 317 L CA 1.910 56.751 54.840 0.002 0.000 0.746 317 L CB -0.702 41.361 42.059 0.008 0.000 0.890 317 L HN 0.696 nan 8.230 nan 0.000 0.432 318 N N -0.660 118.054 118.700 0.023 0.000 2.761 318 N HA 0.096 4.838 4.740 0.003 0.000 0.317 318 N C -0.202 175.324 175.510 0.025 0.000 1.546 318 N CA 0.475 53.542 53.050 0.027 0.000 1.015 318 N CB -1.062 37.449 38.487 0.040 0.000 1.343 318 N HN 0.407 nan 8.380 nan 0.000 0.504 319 N N 0.339 119.048 118.700 0.015 0.000 2.549 319 N HA 0.335 5.077 4.740 0.003 0.000 0.267 319 N C 0.709 176.226 175.510 0.011 0.000 1.182 319 N CA 0.184 53.242 53.050 0.012 0.000 1.019 319 N CB -0.010 38.479 38.487 0.004 0.000 1.380 319 N HN 0.681 nan 8.380 nan 0.000 0.505 320 S N 0.000 115.708 115.700 0.014 0.000 2.498 320 S HA 0.000 4.472 4.470 0.003 0.000 0.327 320 S CA 0.000 58.206 58.200 0.011 0.000 1.107 320 S CB 0.000 63.207 63.200 0.012 0.000 0.593 320 S HN 0.000 nan 8.310 nan 0.000 0.517