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 1jiq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAALTRDPQF QKLQQWYREH RSELNLRRLF DANKDRFNHF SLTLNTNHGH DATA SEQUENCE ILVDYSKNLV TEDVMRMLVD LAKSRGVEAA RERMFNGEKI NYTEGRAVLH DATA SEQUENCE VALRNRSNTP ILVDGKDVMP EVNKVLDKMK SFCQRVRSGD WKGYTGKTIT DATA SEQUENCE DVINIGIGGS DLGPLMVTEA LKPYSSGGPR VWYVSNIDGT HIAKTLAQLN DATA SEQUENCE PESSLFIIAS KTFTTQETIT NAETAKEWFL QAAKDPSAVA KHFVALSTNT DATA SEQUENCE TKVKEFGIDP QNMFEFWDWV GGRYSLWSAI GLSIALHVGF DNFEQLLSGA DATA SEQUENCE HWMDQHFRTT PLEKNAPVLL ALLGIWYINC FGCETHAMLP YDQYLHRFAA DATA SEQUENCE YFQQGDMESN GKYITKSGTR VDHQTGPIVW GEPGTNGQHA FYQLIHQGTK DATA SEQUENCE MIPCDFLIPV QTQHPIRKGL HHKILLANFL AQTEALMRGK STEEARKELQ DATA SEQUENCE AAGKSPEDLE RLLPHKVFEG NRPTNSIVFT KLTPFMLGAL VAMYEHKIFV DATA SEQUENCE QGIIWDINSF DQWGVELGKQ LAKKIEPELD GSAQVTSHDA STNGLINFIK DATA SEQUENCE QQREARV 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 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.341 55.300 0.068 0.000 0.988 1 M CB 0.000 32.641 32.600 0.069 0.000 1.302 2 A N 1.614 124.495 122.820 0.102 0.000 2.239 2 A HA 0.911 5.230 4.320 -0.002 0.000 0.303 2 A C 1.145 178.788 177.584 0.099 0.000 1.114 2 A CA 0.410 52.514 52.037 0.111 0.000 0.871 2 A CB 0.410 19.519 19.000 0.181 0.000 1.201 2 A HN 1.098 nan 8.150 nan 0.000 0.506 3 A N -0.668 122.203 122.820 0.085 0.000 1.859 3 A HA -0.123 4.195 4.320 -0.002 0.000 0.217 3 A C 2.023 179.609 177.584 0.003 0.000 1.198 3 A CA 2.164 54.227 52.037 0.043 0.000 0.629 3 A CB -0.976 18.046 19.000 0.037 0.000 0.830 3 A HN 1.307 nan 8.150 nan 0.000 0.446 4 L N 0.536 121.721 121.223 -0.063 0.000 2.012 4 L HA -0.168 4.171 4.340 -0.002 0.000 0.210 4 L C 2.684 179.405 176.870 -0.248 0.000 1.073 4 L CA 3.137 57.798 54.840 -0.300 0.000 0.748 4 L CB -1.102 40.530 42.059 -0.711 0.000 0.891 4 L HN 0.594 nan 8.230 nan 0.000 0.431 5 T N -3.564 110.943 114.554 -0.077 0.000 2.995 5 T HA -0.132 4.217 4.350 -0.002 0.000 0.269 5 T C 1.973 176.788 174.700 0.191 0.000 1.091 5 T CA 1.028 63.219 62.100 0.152 0.000 1.128 5 T CB -0.431 68.557 68.868 0.201 0.000 0.891 5 T HN 0.355 nan 8.240 nan 0.000 0.492 6 R N 1.286 121.854 120.500 0.114 0.000 2.240 6 R HA 0.134 4.472 4.340 -0.002 0.000 0.203 6 R C 0.822 177.183 176.300 0.101 0.000 1.011 6 R CA 0.224 56.383 56.100 0.098 0.000 1.007 6 R CB -0.059 30.280 30.300 0.066 0.000 0.911 6 R HN 0.483 nan 8.270 nan 0.000 0.468 7 D N 1.179 121.646 120.400 0.112 0.000 2.401 7 D HA -0.009 4.629 4.640 -0.002 0.000 0.254 7 D C -1.766 174.620 176.300 0.143 0.000 1.192 7 D CA -1.653 52.413 54.000 0.110 0.000 0.885 7 D CB 1.490 42.345 40.800 0.092 0.000 1.147 7 D HN -0.082 nan 8.370 nan 0.000 0.478 8 P HA -0.148 nan 4.420 nan 0.000 0.218 8 P C 1.194 178.544 177.300 0.083 0.000 1.148 8 P CA 0.974 64.121 63.100 0.079 0.000 0.822 8 P CB 0.335 32.066 31.700 0.052 0.000 0.784 9 Q N -1.842 118.011 119.800 0.090 0.000 2.123 9 Q HA -0.091 4.248 4.340 -0.002 0.000 0.199 9 Q C 2.013 178.085 176.000 0.120 0.000 0.966 9 Q CA 1.064 56.915 55.803 0.080 0.000 0.845 9 Q CB -1.164 27.608 28.738 0.057 0.000 0.907 9 Q HN 0.299 nan 8.270 nan 0.000 0.439 10 F N 1.973 121.935 119.950 0.020 0.000 2.146 10 F HA -0.158 4.367 4.527 -0.002 0.000 0.298 10 F C 2.121 177.958 175.800 0.062 0.000 1.096 10 F CA 1.420 59.440 58.000 0.033 0.000 1.275 10 F CB -0.016 38.990 39.000 0.011 0.000 1.008 10 F HN 0.072 nan 8.300 nan 0.000 0.480 11 Q N 0.072 119.878 119.800 0.009 0.000 2.119 11 Q HA -0.231 4.108 4.340 -0.002 0.000 0.201 11 Q C 2.270 178.240 176.000 -0.049 0.000 0.972 11 Q CA 1.774 57.541 55.803 -0.059 0.000 0.847 11 Q CB -0.274 28.492 28.738 0.046 0.000 0.903 11 Q HN 0.419 nan 8.270 nan 0.000 0.433 12 K N 0.971 121.376 120.400 0.009 0.000 2.026 12 K HA -0.151 4.168 4.320 -0.002 0.000 0.208 12 K C 2.016 178.669 176.600 0.089 0.000 1.048 12 K CA 0.873 57.194 56.287 0.057 0.000 0.929 12 K CB -0.119 32.417 32.500 0.061 0.000 0.713 12 K HN 0.167 nan 8.250 nan 0.000 0.439 13 L N 0.997 122.234 121.223 0.024 0.000 2.013 13 L HA -0.285 4.054 4.340 -0.002 0.000 0.212 13 L C 2.642 179.589 176.870 0.128 0.000 1.073 13 L CA 1.688 56.575 54.840 0.078 0.000 0.753 13 L CB -0.364 41.697 42.059 0.003 0.000 0.890 13 L HN 0.440 nan 8.230 nan 0.000 0.432 14 Q N -0.964 118.749 119.800 -0.144 0.000 2.084 14 Q HA -0.312 4.026 4.340 -0.002 0.000 0.202 14 Q C 2.114 178.169 176.000 0.091 0.000 0.978 14 Q CA 1.890 57.625 55.803 -0.114 0.000 0.844 14 Q CB -0.169 28.387 28.738 -0.304 0.000 0.898 14 Q HN 0.545 nan 8.270 nan 0.000 0.426 15 Q N -0.047 119.805 119.800 0.088 0.000 2.050 15 Q HA -0.227 4.112 4.340 -0.002 0.000 0.202 15 Q C 1.796 177.902 176.000 0.177 0.000 0.980 15 Q CA 1.559 57.423 55.803 0.102 0.000 0.840 15 Q CB -0.260 28.532 28.738 0.089 0.000 0.898 15 Q HN 0.473 nan 8.270 nan 0.000 0.424 16 W N 0.118 121.497 121.300 0.132 0.000 2.333 16 W HA -0.301 4.357 4.660 -0.002 0.000 0.316 16 W C 2.123 178.804 176.519 0.269 0.000 1.215 16 W CA 2.010 59.508 57.345 0.255 0.000 1.278 16 W CB -0.598 29.014 29.460 0.253 0.000 1.154 16 W HN 0.352 nan 8.180 nan 0.000 0.486 17 Y N 1.219 121.828 120.300 0.516 0.000 2.165 17 Y HA -0.285 4.264 4.550 -0.002 0.000 0.286 17 Y C 2.573 178.443 175.900 -0.050 0.000 1.155 17 Y CA 2.557 60.804 58.100 0.245 0.000 1.164 17 Y CB -0.670 37.796 38.460 0.010 0.000 0.978 17 Y HN -0.138 nan 8.280 nan 0.000 0.513 18 R N 0.119 120.633 120.500 0.024 0.000 2.091 18 R HA -0.182 4.156 4.340 -0.002 0.000 0.238 18 R C 2.164 178.292 176.300 -0.286 0.000 1.136 18 R CA 2.046 58.065 56.100 -0.135 0.000 0.959 18 R CB -0.275 30.002 30.300 -0.038 0.000 0.856 18 R HN 0.530 nan 8.270 nan 0.000 0.437 19 E N -0.978 119.008 120.200 -0.356 0.000 2.076 19 E HA -0.098 4.250 4.350 -0.002 0.000 0.190 19 E C 1.221 177.307 176.600 -0.857 0.000 0.979 19 E CA 0.814 56.836 56.400 -0.630 0.000 0.807 19 E CB 0.162 29.366 29.700 -0.826 0.000 0.761 19 E HN 0.501 nan 8.360 nan 0.000 0.454 20 H N -0.841 117.848 119.070 -0.635 0.000 2.784 20 H HA 0.225 4.779 4.556 -0.002 0.000 0.273 20 H C 1.462 176.531 175.328 -0.430 0.000 1.112 20 H CA -0.165 55.466 56.048 -0.694 0.000 1.162 20 H CB 0.482 29.385 29.762 -1.431 0.000 1.586 20 H HN 0.044 nan 8.280 nan 0.000 0.548 21 R N 1.258 121.547 120.500 -0.351 0.000 2.133 21 R HA -0.136 4.202 4.340 -0.002 0.000 0.245 21 R C 1.365 177.614 176.300 -0.085 0.000 1.137 21 R CA 1.807 57.711 56.100 -0.327 0.000 0.947 21 R CB 0.032 29.843 30.300 -0.814 0.000 0.865 21 R HN 0.031 nan 8.270 nan 0.000 0.437 22 S N 0.233 115.862 115.700 -0.119 0.000 2.595 22 S HA -0.095 4.373 4.470 -0.002 0.000 0.235 22 S C 1.225 175.838 174.600 0.022 0.000 0.974 22 S CA 0.791 58.972 58.200 -0.032 0.000 0.942 22 S CB -0.024 63.141 63.200 -0.059 0.000 0.766 22 S HN 0.472 nan 8.310 nan 0.000 0.536 23 E N 1.045 121.270 120.200 0.042 0.000 2.479 23 E HA 0.072 4.420 4.350 -0.002 0.000 0.193 23 E C -0.277 176.422 176.600 0.165 0.000 1.049 23 E CA -0.037 56.416 56.400 0.089 0.000 0.870 23 E CB 0.134 29.881 29.700 0.078 0.000 0.944 23 E HN 0.407 nan 8.360 nan 0.000 0.492 24 L N 2.611 123.961 121.223 0.211 0.000 2.314 24 L HA 0.338 4.677 4.340 -0.002 0.000 0.275 24 L C -0.275 176.723 176.870 0.212 0.000 1.068 24 L CA -0.480 54.525 54.840 0.275 0.000 0.894 24 L CB 0.475 42.795 42.059 0.436 0.000 1.275 24 L HN 0.069 nan 8.230 nan 0.000 0.432 25 N N 3.312 122.110 118.700 0.163 0.000 2.491 25 N HA 0.275 5.013 4.740 -0.002 0.000 0.274 25 N C 0.764 176.358 175.510 0.141 0.000 1.023 25 N CA -0.450 52.684 53.050 0.140 0.000 0.902 25 N CB 1.867 40.421 38.487 0.111 0.000 1.267 25 N HN 0.477 nan 8.380 nan 0.000 0.503 26 L N 2.558 123.877 121.223 0.161 0.000 2.042 26 L HA -0.142 4.197 4.340 -0.002 0.000 0.210 26 L C 2.618 179.656 176.870 0.280 0.000 1.076 26 L CA 1.218 56.193 54.840 0.225 0.000 0.749 26 L CB -0.257 41.947 42.059 0.241 0.000 0.893 26 L HN 0.567 nan 8.230 nan 0.000 0.432 27 R N 0.123 120.733 120.500 0.183 0.000 2.083 27 R HA -0.166 4.172 4.340 -0.002 0.000 0.237 27 R C 2.539 178.934 176.300 0.158 0.000 1.137 27 R CA 1.586 57.778 56.100 0.153 0.000 0.951 27 R CB -0.083 30.271 30.300 0.090 0.000 0.851 27 R HN 0.339 nan 8.270 nan 0.000 0.434 28 R N 0.094 120.669 120.500 0.125 0.000 2.075 28 R HA -0.084 4.255 4.340 -0.002 0.000 0.232 28 R C 2.441 178.796 176.300 0.091 0.000 1.126 28 R CA 1.096 57.255 56.100 0.099 0.000 0.963 28 R CB -0.351 29.998 30.300 0.081 0.000 0.858 28 R HN 0.245 nan 8.270 nan 0.000 0.435 29 L N -0.358 120.913 121.223 0.080 0.000 2.012 29 L HA -0.201 4.137 4.340 -0.002 0.000 0.210 29 L C 2.193 179.019 176.870 -0.073 0.000 1.073 29 L CA 1.536 56.364 54.840 -0.019 0.000 0.748 29 L CB -0.385 41.615 42.059 -0.098 0.000 0.891 29 L HN 0.101 nan 8.230 nan 0.000 0.431 30 F N -0.049 119.915 119.950 0.025 0.000 2.186 30 F HA -0.198 4.328 4.527 -0.002 0.000 0.299 30 F C 2.297 178.107 175.800 0.016 0.000 1.090 30 F CA 1.154 59.166 58.000 0.020 0.000 1.307 30 F CB -0.259 38.747 39.000 0.010 0.000 1.019 30 F HN 0.107 nan 8.300 nan 0.000 0.489 31 D N -0.064 120.446 120.400 0.182 0.000 2.178 31 D HA -0.106 4.533 4.640 -0.002 0.000 0.202 31 D C 2.234 178.577 176.300 0.071 0.000 0.974 31 D CA 1.266 55.331 54.000 0.108 0.000 0.841 31 D CB -0.354 40.496 40.800 0.084 0.000 0.953 31 D HN 0.242 nan 8.370 nan 0.000 0.478 32 A N -0.098 122.756 122.820 0.057 0.000 2.072 32 A HA -0.043 4.276 4.320 -0.002 0.000 0.216 32 A C 1.020 178.616 177.584 0.020 0.000 1.156 32 A CA 0.455 52.514 52.037 0.036 0.000 0.701 32 A CB 0.037 19.057 19.000 0.035 0.000 0.816 32 A HN 0.082 nan 8.150 nan 0.000 0.458 33 N N -0.467 118.235 118.700 0.004 0.000 2.664 33 N HA 0.186 4.925 4.740 -0.002 0.000 0.257 33 N C 0.269 175.767 175.510 -0.020 0.000 1.108 33 N CA -0.221 52.810 53.050 -0.031 0.000 0.822 33 N CB 1.274 39.721 38.487 -0.067 0.000 1.199 33 N HN 0.188 nan 8.380 nan 0.000 0.529 34 K N 1.911 122.312 120.400 0.001 0.000 2.281 34 K HA -0.045 4.274 4.320 -0.002 0.000 0.203 34 K C -0.149 176.453 176.600 0.004 0.000 1.046 34 K CA 1.753 58.057 56.287 0.029 0.000 0.938 34 K CB 0.136 32.649 32.500 0.022 0.000 0.737 34 K HN 0.383 nan 8.250 nan 0.000 0.458 35 D N -0.245 120.090 120.400 -0.109 0.000 2.358 35 D HA 0.114 4.753 4.640 -0.002 0.000 0.224 35 D C 1.202 177.287 176.300 -0.358 0.000 1.123 35 D CA -0.141 53.720 54.000 -0.232 0.000 0.833 35 D CB 0.303 40.874 40.800 -0.380 0.000 0.946 35 D HN 0.215 nan 8.370 nan 0.000 0.505 36 R N -0.026 120.385 120.500 -0.148 0.000 2.081 36 R HA -0.178 4.161 4.340 -0.002 0.000 0.235 36 R C 1.813 178.194 176.300 0.134 0.000 1.131 36 R CA 1.103 57.166 56.100 -0.060 0.000 0.960 36 R CB -0.219 29.889 30.300 -0.320 0.000 0.856 36 R HN 0.277 nan 8.270 nan 0.000 0.436 37 F N 1.972 121.978 119.950 0.094 0.000 2.095 37 F HA -0.221 4.304 4.527 -0.002 0.000 0.298 37 F C 1.764 177.592 175.800 0.047 0.000 1.104 37 F CA 1.728 59.801 58.000 0.121 0.000 1.232 37 F CB -0.354 38.725 39.000 0.131 0.000 0.987 37 F HN 0.070 nan 8.300 nan 0.000 0.475 38 N N -0.038 118.696 118.700 0.056 0.000 2.149 38 N HA -0.202 4.537 4.740 -0.002 0.000 0.188 38 N C 1.679 177.161 175.510 -0.047 0.000 1.019 38 N CA 1.884 54.916 53.050 -0.030 0.000 0.857 38 N CB -0.893 37.673 38.487 0.130 0.000 0.997 38 N HN 0.601 nan 8.380 nan 0.000 0.426 39 H N -1.993 116.918 119.070 -0.265 0.000 2.535 39 H HA 0.094 4.648 4.556 -0.002 0.000 0.273 39 H C 0.095 174.943 175.328 -0.800 0.000 0.983 39 H CA 0.279 56.014 56.048 -0.521 0.000 1.238 39 H CB 0.193 29.563 29.762 -0.653 0.000 1.412 39 H HN 0.134 nan 8.280 nan 0.000 0.562 40 F N 1.215 120.979 119.950 -0.309 0.000 2.761 40 F HA 0.221 4.747 4.527 -0.002 0.000 0.367 40 F C -0.077 174.928 175.800 -1.325 0.000 1.386 40 F CA -0.615 56.889 58.000 -0.825 0.000 1.177 40 F CB 0.869 39.500 39.000 -0.616 0.000 1.092 40 F HN -0.062 nan 8.300 nan 0.000 0.517 41 S N 0.081 115.377 115.700 -0.673 0.000 2.579 41 S HA 0.863 5.331 4.470 -0.002 0.000 0.272 41 S C -1.310 173.236 174.600 -0.089 0.000 1.141 41 S CA -0.821 57.111 58.200 -0.446 0.000 0.843 41 S CB 2.049 64.785 63.200 -0.772 0.000 1.122 41 S HN 0.162 nan 8.310 nan 0.000 0.468 42 L N 1.408 122.683 121.223 0.086 0.000 2.365 42 L HA 0.662 5.000 4.340 -0.002 0.000 0.273 42 L C -0.636 176.308 176.870 0.123 0.000 1.000 42 L CA -0.630 54.294 54.840 0.139 0.000 0.819 42 L CB 2.514 44.707 42.059 0.224 0.000 1.284 42 L HN 0.768 nan 8.230 nan 0.000 0.418 43 T N 4.117 118.747 114.554 0.127 0.000 2.786 43 T HA 0.585 4.933 4.350 -0.002 0.000 0.283 43 T C -0.352 174.450 174.700 0.171 0.000 0.992 43 T CA -0.378 61.821 62.100 0.164 0.000 0.954 43 T CB 0.942 69.915 68.868 0.175 0.000 0.934 43 T HN 0.272 nan 8.240 nan 0.000 0.440 44 L N 3.872 125.185 121.223 0.151 0.000 2.305 44 L HA 0.533 4.871 4.340 -0.002 0.000 0.284 44 L C 0.077 176.895 176.870 -0.087 0.000 1.013 44 L CA -1.043 53.874 54.840 0.128 0.000 0.819 44 L CB 1.283 43.427 42.059 0.141 0.000 1.227 44 L HN 0.457 nan 8.230 nan 0.000 0.417 45 N N 1.322 119.928 118.700 -0.156 0.000 2.457 45 N HA 0.135 4.874 4.740 -0.002 0.000 0.250 45 N C 0.748 176.056 175.510 -0.335 0.000 0.982 45 N CA -0.334 52.377 53.050 -0.567 0.000 0.941 45 N CB 1.466 39.661 38.487 -0.487 0.000 1.120 45 N HN 0.669 nan 8.380 nan 0.000 0.505 46 T N 0.187 114.364 114.554 -0.629 0.000 3.107 46 T HA 0.105 4.453 4.350 -0.002 0.000 0.249 46 T C 0.404 174.775 174.700 -0.548 0.000 1.096 46 T CA -0.050 61.488 62.100 -0.936 0.000 1.012 46 T CB -0.129 68.067 68.868 -1.121 0.000 0.977 46 T HN 0.566 nan 8.240 nan 0.000 0.527 47 N N 0.925 119.341 118.700 -0.473 0.000 2.972 47 N HA -0.152 4.587 4.740 -0.002 0.000 0.225 47 N C -0.448 174.515 175.510 -0.912 0.000 0.883 47 N CA 1.653 54.360 53.050 -0.572 0.000 1.010 47 N CB -1.447 36.730 38.487 -0.517 0.000 1.052 47 N HN 0.670 nan 8.380 nan 0.000 0.598 48 H N -0.546 118.247 119.070 -0.462 0.000 2.651 48 H HA 0.567 5.122 4.556 -0.002 0.000 0.241 48 H C 1.142 176.310 175.328 -0.267 0.000 1.225 48 H CA 0.525 56.285 56.048 -0.479 0.000 0.942 48 H CB 0.470 29.624 29.762 -1.014 0.000 1.996 48 H HN 0.464 nan 8.280 nan 0.000 0.600 49 G N 0.635 109.375 108.800 -0.100 0.000 2.465 49 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.681 49 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.681 49 G C -1.668 173.223 174.900 -0.014 0.000 1.340 49 G CA -1.106 44.017 45.100 0.038 0.000 0.884 49 G HN 0.324 nan 8.290 nan 0.000 0.650 50 H N -0.651 118.416 119.070 -0.006 0.000 2.502 50 H HA 0.773 5.328 4.556 -0.002 0.000 0.338 50 H C 0.560 175.930 175.328 0.071 0.000 1.155 50 H CA -0.283 55.769 56.048 0.007 0.000 1.237 50 H CB 1.416 31.198 29.762 0.033 0.000 1.534 50 H HN 0.558 nan 8.280 nan 0.000 0.523 51 I N 2.746 123.412 120.570 0.160 0.000 2.418 51 I HA 0.144 4.313 4.170 -0.002 0.000 0.287 51 I C -1.092 175.149 176.117 0.206 0.000 1.008 51 I CA -0.914 60.506 61.300 0.201 0.000 1.104 51 I CB 1.705 39.784 38.000 0.133 0.000 1.264 51 I HN 0.176 nan 8.210 nan 0.000 0.438 52 L N 8.635 129.995 121.223 0.229 0.000 2.265 52 L HA 0.509 4.847 4.340 -0.002 0.000 0.289 52 L C -0.728 176.286 176.870 0.239 0.000 1.033 52 L CA -0.242 54.730 54.840 0.221 0.000 0.814 52 L CB 1.369 43.568 42.059 0.233 0.000 1.203 52 L HN 0.349 nan 8.230 nan 0.000 0.423 53 V N 4.819 124.867 119.914 0.223 0.000 2.277 53 V HA 0.295 4.414 4.120 -0.002 0.000 0.269 53 V C -0.398 175.860 176.094 0.275 0.000 1.036 53 V CA -0.557 61.901 62.300 0.263 0.000 0.821 53 V CB 0.820 32.791 31.823 0.247 0.000 1.052 53 V HN 0.732 nan 8.190 nan 0.000 0.462 54 D N 4.372 124.930 120.400 0.262 0.000 2.428 54 D HA 0.195 4.834 4.640 -0.002 0.000 0.221 54 D C 0.212 176.656 176.300 0.240 0.000 1.123 54 D CA -0.508 53.603 54.000 0.185 0.000 0.869 54 D CB 0.821 41.803 40.800 0.302 0.000 1.032 54 D HN 0.643 nan 8.370 nan 0.000 0.506 55 Y N 1.447 121.849 120.300 0.169 0.000 2.658 55 Y HA 0.241 4.790 4.550 -0.002 0.000 0.276 55 Y C 1.495 177.497 175.900 0.170 0.000 1.167 55 Y CA -0.299 57.906 58.100 0.175 0.000 1.230 55 Y CB -0.349 38.206 38.460 0.157 0.000 1.144 55 Y HN 0.203 nan 8.280 nan 0.000 0.529 56 S N 0.243 115.960 115.700 0.028 0.000 2.461 56 S HA -0.039 4.429 4.470 -0.002 0.000 0.228 56 S C 1.031 175.753 174.600 0.204 0.000 1.005 56 S CA 0.215 58.448 58.200 0.054 0.000 0.942 56 S CB -0.292 63.052 63.200 0.240 0.000 0.776 56 S HN 0.508 nan 8.310 nan 0.000 0.514 57 K N 1.840 122.416 120.400 0.292 0.000 2.911 57 K HA 0.275 4.593 4.320 -0.002 0.000 0.239 57 K C -0.751 175.972 176.600 0.205 0.000 1.090 57 K CA -0.087 56.374 56.287 0.291 0.000 1.225 57 K CB -0.424 32.149 32.500 0.121 0.000 1.087 57 K HN 0.440 nan 8.250 nan 0.000 0.464 58 N N 0.423 119.235 118.700 0.186 0.000 2.404 58 N HA 0.282 5.021 4.740 -0.002 0.000 0.297 58 N C -0.515 175.121 175.510 0.210 0.000 1.163 58 N CA -0.665 52.543 53.050 0.263 0.000 0.864 58 N CB 1.458 40.137 38.487 0.319 0.000 1.247 58 N HN -0.002 nan 8.380 nan 0.000 0.510 59 L N 2.234 123.686 121.223 0.381 0.000 2.437 59 L HA 0.240 4.579 4.340 -0.002 0.000 0.243 59 L C -0.516 176.661 176.870 0.512 0.000 1.346 59 L CA -0.383 54.702 54.840 0.409 0.000 1.233 59 L CB -1.295 41.025 42.059 0.436 0.000 1.436 59 L HN 0.290 nan 8.230 nan 0.000 0.416 60 V N -2.178 117.804 119.914 0.112 0.000 3.114 60 V HA 0.856 4.974 4.120 -0.002 0.000 0.308 60 V C -0.042 175.891 176.094 -0.267 0.000 1.168 60 V CA -0.504 61.712 62.300 -0.139 0.000 1.015 60 V CB 1.992 33.615 31.823 -0.334 0.000 1.050 60 V HN 0.329 nan 8.190 nan 0.000 0.433 61 T N -1.810 112.614 114.554 -0.216 0.000 2.883 61 T HA 0.545 4.894 4.350 -0.002 0.000 0.284 61 T C 0.583 175.354 174.700 0.118 0.000 1.041 61 T CA -0.329 61.748 62.100 -0.038 0.000 1.007 61 T CB 1.955 70.836 68.868 0.021 0.000 1.220 61 T HN 0.685 nan 8.240 nan 0.000 0.552 62 E N 0.594 120.953 120.200 0.265 0.000 2.118 62 E HA -0.147 4.202 4.350 -0.002 0.000 0.195 62 E C 1.495 178.056 176.600 -0.065 0.000 0.992 62 E CA 1.412 57.882 56.400 0.117 0.000 0.804 62 E CB -0.268 29.451 29.700 0.032 0.000 0.741 62 E HN 0.612 nan 8.360 nan 0.000 0.458 63 D N 0.269 120.589 120.400 -0.134 0.000 2.117 63 D HA -0.101 4.538 4.640 -0.002 0.000 0.198 63 D C 2.150 178.172 176.300 -0.463 0.000 0.982 63 D CA 0.569 54.418 54.000 -0.252 0.000 0.828 63 D CB -0.206 40.464 40.800 -0.216 0.000 0.967 63 D HN -0.004 nan 8.370 nan 0.000 0.464 64 V N 1.147 120.660 119.914 -0.668 0.000 2.295 64 V HA -0.253 3.865 4.120 -0.002 0.000 0.246 64 V C 2.438 178.175 176.094 -0.595 0.000 1.049 64 V CA 1.237 63.006 62.300 -0.884 0.000 1.024 64 V CB -0.320 30.807 31.823 -1.159 0.000 0.648 64 V HN 0.204 nan 8.190 nan 0.000 0.447 65 M N -0.528 118.854 119.600 -0.362 0.000 2.117 65 M HA -0.151 4.328 4.480 -0.002 0.000 0.262 65 M C 2.251 178.432 176.300 -0.198 0.000 1.065 65 M CA 1.658 56.824 55.300 -0.223 0.000 1.114 65 M CB -1.449 31.146 32.600 -0.009 0.000 1.361 65 M HN 0.314 nan 8.290 nan 0.000 0.408 66 R N 0.172 120.562 120.500 -0.183 0.000 2.083 66 R HA -0.132 4.207 4.340 -0.002 0.000 0.237 66 R C 2.170 178.377 176.300 -0.155 0.000 1.137 66 R CA 1.660 57.670 56.100 -0.149 0.000 0.951 66 R CB -0.131 30.089 30.300 -0.132 0.000 0.851 66 R HN 0.302 nan 8.270 nan 0.000 0.434 67 M N 0.402 119.878 119.600 -0.207 0.000 2.159 67 M HA -0.170 4.308 4.480 -0.002 0.000 0.263 67 M C 2.254 178.470 176.300 -0.141 0.000 1.063 67 M CA 1.487 56.685 55.300 -0.169 0.000 1.110 67 M CB -0.165 32.306 32.600 -0.216 0.000 1.374 67 M HN 0.229 nan 8.290 nan 0.000 0.411 68 L N -0.799 120.305 121.223 -0.198 0.000 2.017 68 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 68 L C 2.437 179.238 176.870 -0.114 0.000 1.073 68 L CA 0.912 55.660 54.840 -0.153 0.000 0.745 68 L CB -0.718 41.208 42.059 -0.221 0.000 0.894 68 L HN 0.094 nan 8.230 nan 0.000 0.432 69 V N -0.131 119.709 119.914 -0.123 0.000 2.332 69 V HA -0.316 3.803 4.120 -0.002 0.000 0.248 69 V C 2.080 178.127 176.094 -0.078 0.000 1.055 69 V CA 1.951 64.191 62.300 -0.099 0.000 1.038 69 V CB -0.548 31.215 31.823 -0.099 0.000 0.651 69 V HN 0.448 nan 8.190 nan 0.000 0.450 70 D N -0.346 120.010 120.400 -0.074 0.000 2.178 70 D HA -0.131 4.507 4.640 -0.002 0.000 0.201 70 D C 1.916 178.195 176.300 -0.035 0.000 0.980 70 D CA 0.990 54.959 54.000 -0.052 0.000 0.842 70 D CB -0.223 40.549 40.800 -0.046 0.000 0.948 70 D HN 0.389 nan 8.370 nan 0.000 0.472 71 L N 0.779 121.984 121.223 -0.030 0.000 2.056 71 L HA -0.041 4.297 4.340 -0.002 0.000 0.207 71 L C 2.077 178.924 176.870 -0.038 0.000 1.078 71 L CA 1.717 56.553 54.840 -0.005 0.000 0.749 71 L CB -0.673 41.404 42.059 0.031 0.000 0.901 71 L HN -0.036 nan 8.230 nan 0.000 0.433 72 A N -0.470 122.314 122.820 -0.060 0.000 1.902 72 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 72 A C 2.322 179.869 177.584 -0.061 0.000 1.181 72 A CA 1.989 53.983 52.037 -0.073 0.000 0.623 72 A CB -0.512 18.444 19.000 -0.074 0.000 0.818 72 A HN 0.524 nan 8.150 nan 0.000 0.443 73 K N -0.583 119.785 120.400 -0.055 0.000 2.002 73 K HA -0.123 4.195 4.320 -0.002 0.000 0.209 73 K C 2.466 179.042 176.600 -0.039 0.000 1.048 73 K CA 1.486 57.743 56.287 -0.050 0.000 0.930 73 K CB -0.313 32.158 32.500 -0.049 0.000 0.714 73 K HN 0.415 nan 8.250 nan 0.000 0.438 74 S N 0.511 116.193 115.700 -0.029 0.000 2.383 74 S HA -0.097 4.372 4.470 -0.002 0.000 0.229 74 S C 1.696 176.283 174.600 -0.022 0.000 1.030 74 S CA 1.093 59.283 58.200 -0.017 0.000 1.002 74 S CB -0.008 63.192 63.200 0.000 0.000 0.829 74 S HN 0.163 nan 8.310 nan 0.000 0.467 75 R N 0.406 120.884 120.500 -0.036 0.000 2.313 75 R HA 0.171 4.509 4.340 -0.002 0.000 0.199 75 R C 1.434 177.706 176.300 -0.046 0.000 0.958 75 R CA 0.625 56.697 56.100 -0.047 0.000 1.047 75 R CB -1.072 29.181 30.300 -0.078 0.000 0.955 75 R HN 0.522 nan 8.270 nan 0.000 0.481 76 G N 0.870 109.645 108.800 -0.041 0.000 2.246 76 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.273 76 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.273 76 G C 0.910 175.787 174.900 -0.038 0.000 1.055 76 G CA 0.367 45.446 45.100 -0.035 0.000 0.851 76 G HN 0.198 nan 8.290 nan 0.000 0.500 77 V N -0.296 119.585 119.914 -0.054 0.000 2.287 77 V HA -0.220 3.898 4.120 -0.002 0.000 0.248 77 V C 2.645 178.729 176.094 -0.018 0.000 1.053 77 V CA 2.944 65.213 62.300 -0.052 0.000 1.027 77 V CB -0.436 31.357 31.823 -0.049 0.000 0.646 77 V HN 0.689 nan 8.190 nan 0.000 0.447 78 E N 0.080 120.247 120.200 -0.053 0.000 2.051 78 E HA -0.186 4.162 4.350 -0.002 0.000 0.192 78 E C 2.336 178.899 176.600 -0.062 0.000 0.991 78 E CA 1.310 57.653 56.400 -0.095 0.000 0.799 78 E CB -0.378 29.249 29.700 -0.122 0.000 0.748 78 E HN 0.599 nan 8.360 nan 0.000 0.449 79 A N 1.449 124.248 122.820 -0.035 0.000 1.902 79 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 79 A C 2.387 179.998 177.584 0.044 0.000 1.181 79 A CA 1.734 53.763 52.037 -0.013 0.000 0.623 79 A CB -0.676 18.318 19.000 -0.011 0.000 0.818 79 A HN 0.299 nan 8.150 nan 0.000 0.443 80 A N -0.279 122.592 122.820 0.085 0.000 1.902 80 A HA -0.172 4.146 4.320 -0.002 0.000 0.217 80 A C 2.252 180.064 177.584 0.380 0.000 1.181 80 A CA 1.722 53.882 52.037 0.206 0.000 0.623 80 A CB -0.534 18.560 19.000 0.157 0.000 0.818 80 A HN 0.578 nan 8.150 nan 0.000 0.443 81 R N -0.388 120.323 120.500 0.351 0.000 2.083 81 R HA -0.181 4.158 4.340 -0.002 0.000 0.237 81 R C 1.816 178.208 176.300 0.152 0.000 1.137 81 R CA 1.806 58.100 56.100 0.322 0.000 0.951 81 R CB -0.274 29.996 30.300 -0.050 0.000 0.851 81 R HN 0.429 nan 8.270 nan 0.000 0.434 82 E N 0.591 120.802 120.200 0.019 0.000 2.110 82 E HA -0.177 4.171 4.350 -0.002 0.000 0.193 82 E C 2.110 178.730 176.600 0.033 0.000 0.988 82 E CA 1.083 57.471 56.400 -0.021 0.000 0.804 82 E CB -0.229 29.425 29.700 -0.077 0.000 0.745 82 E HN 0.412 nan 8.360 nan 0.000 0.458 83 R N 0.138 120.671 120.500 0.055 0.000 2.081 83 R HA -0.072 4.267 4.340 -0.002 0.000 0.235 83 R C 2.477 178.775 176.300 -0.003 0.000 1.131 83 R CA 1.512 57.636 56.100 0.039 0.000 0.960 83 R CB -0.383 29.965 30.300 0.080 0.000 0.856 83 R HN 0.218 nan 8.270 nan 0.000 0.436 84 M N -0.003 119.596 119.600 -0.002 0.000 2.067 84 M HA -0.186 4.292 4.480 -0.002 0.000 0.260 84 M C 1.553 177.693 176.300 -0.268 0.000 1.069 84 M CA 1.896 57.070 55.300 -0.210 0.000 1.117 84 M CB -0.135 32.210 32.600 -0.424 0.000 1.334 84 M HN 0.023 nan 8.290 nan 0.000 0.407 85 F N 0.823 120.621 119.950 -0.253 0.000 2.293 85 F HA -0.120 4.405 4.527 -0.002 0.000 0.300 85 F C 1.840 177.508 175.800 -0.220 0.000 1.086 85 F CA 1.015 58.867 58.000 -0.248 0.000 1.375 85 F CB -0.473 38.390 39.000 -0.230 0.000 1.045 85 F HN 0.315 nan 8.300 nan 0.000 0.516 86 N N -0.169 118.519 118.700 -0.020 0.000 2.398 86 N HA 0.075 4.814 4.740 -0.002 0.000 0.188 86 N C 1.618 177.052 175.510 -0.128 0.000 1.122 86 N CA 0.977 53.986 53.050 -0.068 0.000 0.866 86 N CB 0.123 38.581 38.487 -0.048 0.000 0.970 86 N HN 0.289 nan 8.380 nan 0.000 0.462 87 G N 0.959 109.645 108.800 -0.190 0.000 2.143 87 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.248 87 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.248 87 G C -0.080 174.728 174.900 -0.154 0.000 0.991 87 G CA 0.037 44.992 45.100 -0.242 0.000 0.689 87 G HN 0.414 nan 8.290 nan 0.000 0.522 88 E N 0.185 120.327 120.200 -0.096 0.000 2.392 88 E HA 0.291 4.639 4.350 -0.002 0.000 0.259 88 E C 0.382 176.972 176.600 -0.018 0.000 1.108 88 E CA -0.297 56.080 56.400 -0.038 0.000 0.916 88 E CB 0.439 30.136 29.700 -0.006 0.000 0.989 88 E HN 0.130 nan 8.360 nan 0.000 0.432 89 K N 2.869 123.288 120.400 0.031 0.000 2.502 89 K HA 0.085 4.404 4.320 -0.002 0.000 0.244 89 K C 0.965 177.638 176.600 0.123 0.000 1.249 89 K CA 0.137 56.466 56.287 0.069 0.000 1.193 89 K CB -0.590 31.965 32.500 0.092 0.000 1.674 89 K HN 0.528 nan 8.250 nan 0.000 0.302 90 I N -2.272 118.361 120.570 0.105 0.000 3.111 90 I HA -0.061 4.108 4.170 -0.002 0.000 0.272 90 I C 0.668 176.932 176.117 0.246 0.000 1.268 90 I CA 0.300 61.727 61.300 0.212 0.000 1.467 90 I CB -0.166 37.950 38.000 0.194 0.000 1.087 90 I HN 0.030 nan 8.210 nan 0.000 0.467 91 N N 1.844 120.627 118.700 0.137 0.000 2.739 91 N HA -0.026 4.713 4.740 -0.002 0.000 0.266 91 N C 0.660 176.225 175.510 0.091 0.000 1.168 91 N CA -0.430 52.679 53.050 0.098 0.000 1.055 91 N CB -0.086 38.475 38.487 0.123 0.000 1.393 91 N HN 0.525 nan 8.380 nan 0.000 0.514 92 Y N 0.511 120.935 120.300 0.206 0.000 2.373 92 Y HA 0.003 4.552 4.550 -0.002 0.000 0.293 92 Y C 2.113 178.125 175.900 0.186 0.000 1.129 92 Y CA 1.091 59.292 58.100 0.168 0.000 1.226 92 Y CB -1.043 37.501 38.460 0.141 0.000 1.000 92 Y HN 0.315 nan 8.280 nan 0.000 0.549 93 T N -2.122 112.529 114.554 0.160 0.000 2.985 93 T HA -0.030 4.319 4.350 -0.002 0.000 0.266 93 T C 1.211 176.131 174.700 0.367 0.000 1.076 93 T CA 1.237 63.529 62.100 0.320 0.000 1.135 93 T CB -0.255 68.878 68.868 0.442 0.000 0.890 93 T HN 0.576 nan 8.240 nan 0.000 0.480 94 E N 0.680 121.052 120.200 0.286 0.000 2.476 94 E HA 0.357 4.706 4.350 -0.002 0.000 0.199 94 E C 1.142 177.857 176.600 0.193 0.000 1.021 94 E CA -0.025 56.532 56.400 0.261 0.000 0.907 94 E CB 0.320 30.118 29.700 0.164 0.000 0.974 94 E HN 0.592 nan 8.360 nan 0.000 0.489 95 G N 2.526 111.437 108.800 0.185 0.000 2.272 95 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.280 95 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.280 95 G C -0.149 174.836 174.900 0.141 0.000 1.067 95 G CA 0.436 45.632 45.100 0.160 0.000 0.902 95 G HN 0.112 nan 8.290 nan 0.000 0.500 96 R N -0.667 119.918 120.500 0.141 0.000 2.854 96 R HA 0.803 5.141 4.340 -0.002 0.000 0.271 96 R C 0.527 176.896 176.300 0.116 0.000 0.996 96 R CA -0.291 55.896 56.100 0.145 0.000 0.961 96 R CB 1.510 31.905 30.300 0.159 0.000 1.182 96 R HN 0.527 nan 8.270 nan 0.000 0.479 97 A N 0.957 123.854 122.820 0.127 0.000 2.272 97 A HA 0.509 4.827 4.320 -0.002 0.000 0.275 97 A C -0.506 177.088 177.584 0.017 0.000 1.096 97 A CA -0.388 51.659 52.037 0.017 0.000 0.822 97 A CB 0.765 19.713 19.000 -0.086 0.000 1.088 97 A HN 0.366 nan 8.150 nan 0.000 0.495 98 V N 1.340 121.141 119.914 -0.188 0.000 2.385 98 V HA 0.292 4.411 4.120 -0.002 0.000 0.277 98 V C -0.360 175.478 176.094 -0.426 0.000 1.012 98 V CA 0.142 62.251 62.300 -0.318 0.000 0.832 98 V CB 0.611 31.923 31.823 -0.852 0.000 1.028 98 V HN 0.703 nan 8.190 nan 0.000 0.436 99 L N 4.816 125.933 121.223 -0.176 0.000 3.186 99 L HA 0.303 4.641 4.340 -0.002 0.000 0.292 99 L C 1.857 178.675 176.870 -0.087 0.000 1.303 99 L CA -0.289 54.335 54.840 -0.360 0.000 0.940 99 L CB 0.082 41.691 42.059 -0.750 0.000 1.358 99 L HN 0.801 nan 8.230 nan 0.000 0.581 100 H N -0.567 118.502 119.070 -0.003 0.000 2.457 100 H HA -0.113 4.441 4.556 -0.002 0.000 0.297 100 H C 1.930 177.181 175.328 -0.129 0.000 1.092 100 H CA 1.681 57.774 56.048 0.076 0.000 1.309 100 H CB -0.652 29.190 29.762 0.133 0.000 1.382 100 H HN 0.443 nan 8.280 nan 0.000 0.535 101 V N -0.530 119.075 119.914 -0.514 0.000 2.626 101 V HA 0.013 4.132 4.120 -0.002 0.000 0.252 101 V C 2.791 178.728 176.094 -0.261 0.000 1.067 101 V CA 1.229 63.267 62.300 -0.437 0.000 1.081 101 V CB -1.115 30.248 31.823 -0.767 0.000 0.686 101 V HN 0.484 nan 8.190 nan 0.000 0.468 102 A N 0.845 123.508 122.820 -0.262 0.000 1.969 102 A HA 0.055 4.373 4.320 -0.002 0.000 0.218 102 A C 2.174 179.743 177.584 -0.025 0.000 1.169 102 A CA 1.773 53.692 52.037 -0.197 0.000 0.635 102 A CB -0.617 18.147 19.000 -0.393 0.000 0.810 102 A HN 0.585 nan 8.150 nan 0.000 0.445 103 L N -0.248 121.044 121.223 0.115 0.000 2.127 103 L HA -0.152 4.186 4.340 -0.002 0.000 0.211 103 L C 2.319 179.261 176.870 0.121 0.000 1.089 103 L CA 1.544 56.532 54.840 0.247 0.000 0.757 103 L CB -0.338 41.966 42.059 0.409 0.000 0.899 103 L HN 0.540 nan 8.230 nan 0.000 0.434 104 R N -0.644 119.838 120.500 -0.031 0.000 2.613 104 R HA 0.102 4.440 4.340 -0.002 0.000 0.361 104 R C 0.118 176.281 176.300 -0.227 0.000 1.072 104 R CA -0.206 55.825 56.100 -0.114 0.000 1.089 104 R CB -0.725 29.440 30.300 -0.226 0.000 1.343 104 R HN 0.036 nan 8.270 nan 0.000 0.571 105 N N 2.310 120.881 118.700 -0.216 0.000 2.819 105 N HA 0.011 4.749 4.740 -0.002 0.000 0.284 105 N C 0.552 175.777 175.510 -0.474 0.000 1.196 105 N CA -0.179 52.646 53.050 -0.374 0.000 1.114 105 N CB 0.496 38.898 38.487 -0.141 0.000 1.437 105 N HN 0.058 nan 8.380 nan 0.000 0.518 106 R N 0.784 120.792 120.500 -0.819 0.000 2.193 106 R HA -0.018 4.321 4.340 -0.002 0.000 0.229 106 R C 1.274 177.461 176.300 -0.189 0.000 1.110 106 R CA 0.555 56.436 56.100 -0.365 0.000 0.988 106 R CB -0.732 29.438 30.300 -0.217 0.000 0.871 106 R HN 0.392 nan 8.270 nan 0.000 0.458 107 S N 1.181 116.767 115.700 -0.190 0.000 2.447 107 S HA -0.050 4.418 4.470 -0.002 0.000 0.233 107 S C 0.447 175.043 174.600 -0.008 0.000 1.006 107 S CA 0.383 58.593 58.200 0.017 0.000 0.957 107 S CB -0.126 63.156 63.200 0.136 0.000 0.773 107 S HN 0.340 nan 8.310 nan 0.000 0.507 108 N N 0.649 119.321 118.700 -0.047 0.000 2.753 108 N HA -0.126 4.613 4.740 -0.002 0.000 0.251 108 N C -0.576 174.920 175.510 -0.023 0.000 1.097 108 N CA 0.944 53.976 53.050 -0.030 0.000 0.786 108 N CB -2.038 36.444 38.487 -0.009 0.000 1.137 108 N HN 0.326 nan 8.380 nan 0.000 0.566 109 T N 2.396 116.941 114.554 -0.015 0.000 2.902 109 T HA 0.193 4.541 4.350 -0.002 0.000 0.301 109 T C -2.102 172.574 174.700 -0.040 0.000 1.012 109 T CA -0.402 61.688 62.100 -0.018 0.000 1.151 109 T CB 0.842 69.708 68.868 -0.004 0.000 0.946 109 T HN 0.010 nan 8.240 nan 0.000 0.542 110 P HA 0.188 nan 4.420 nan 0.000 0.264 110 P C -0.624 176.621 177.300 -0.092 0.000 1.183 110 P CA 0.183 63.242 63.100 -0.069 0.000 0.763 110 P CB 0.276 31.942 31.700 -0.058 0.000 0.807 111 I N 3.702 124.190 120.570 -0.137 0.000 2.439 111 I HA 0.280 4.448 4.170 -0.002 0.000 0.285 111 I C -0.247 175.741 176.117 -0.216 0.000 1.021 111 I CA -0.615 60.574 61.300 -0.184 0.000 1.091 111 I CB 1.201 39.047 38.000 -0.256 0.000 1.242 111 I HN 0.042 nan 8.210 nan 0.000 0.439 112 L N 6.935 128.051 121.223 -0.178 0.000 2.309 112 L HA 0.669 5.008 4.340 -0.002 0.000 0.282 112 L C -0.232 176.530 176.870 -0.179 0.000 1.036 112 L CA -1.028 53.718 54.840 -0.157 0.000 0.806 112 L CB 1.779 43.778 42.059 -0.101 0.000 1.220 112 L HN 0.385 nan 8.230 nan 0.000 0.429 113 V N -0.066 119.749 119.914 -0.166 0.000 2.487 113 V HA 0.427 4.546 4.120 -0.002 0.000 0.298 113 V C -0.293 175.772 176.094 -0.049 0.000 1.028 113 V CA -0.496 61.729 62.300 -0.124 0.000 0.860 113 V CB 1.525 33.253 31.823 -0.158 0.000 0.991 113 V HN 0.873 nan 8.190 nan 0.000 0.427 114 D N 4.172 124.555 120.400 -0.027 0.000 2.708 114 D HA -0.186 4.452 4.640 -0.002 0.000 0.236 114 D C 1.275 177.568 176.300 -0.013 0.000 1.146 114 D CA 1.887 55.884 54.000 -0.005 0.000 0.662 114 D CB -1.230 39.581 40.800 0.019 0.000 1.059 114 D HN 2.014 nan 8.370 nan 0.000 0.428 115 G N -0.176 108.606 108.800 -0.029 0.000 2.184 115 G HA2 -0.373 3.585 3.960 -0.002 0.000 0.264 115 G HA3 -0.373 3.585 3.960 -0.002 0.000 0.264 115 G C 0.303 175.183 174.900 -0.033 0.000 0.975 115 G CA 0.860 45.942 45.100 -0.029 0.000 0.642 115 G HN 0.605 nan 8.290 nan 0.000 0.536 116 K N 0.640 121.016 120.400 -0.040 0.000 2.376 116 K HA 0.424 4.742 4.320 -0.002 0.000 0.257 116 K C -0.975 175.582 176.600 -0.072 0.000 0.939 116 K CA -0.864 55.399 56.287 -0.040 0.000 0.809 116 K CB 1.016 33.506 32.500 -0.017 0.000 1.121 116 K HN 0.018 nan 8.250 nan 0.000 0.425 117 D N 3.297 123.654 120.400 -0.072 0.000 2.450 117 D HA -0.049 4.589 4.640 -0.002 0.000 0.247 117 D C 1.101 177.328 176.300 -0.120 0.000 1.162 117 D CA -0.071 53.869 54.000 -0.100 0.000 0.879 117 D CB 1.355 42.112 40.800 -0.072 0.000 1.163 117 D HN 0.336 nan 8.370 nan 0.000 0.472 118 V N 2.217 122.013 119.914 -0.197 0.000 3.306 118 V HA -0.079 4.040 4.120 -0.002 0.000 0.264 118 V C 1.941 177.919 176.094 -0.193 0.000 1.149 118 V CA 0.283 62.440 62.300 -0.238 0.000 1.143 118 V CB -0.388 31.167 31.823 -0.447 0.000 0.767 118 V HN 0.431 nan 8.190 nan 0.000 0.476 119 M N 0.813 120.330 119.600 -0.139 0.000 2.117 119 M HA 0.042 4.521 4.480 -0.002 0.000 0.262 119 M C 0.191 176.479 176.300 -0.019 0.000 1.065 119 M CA 1.475 56.729 55.300 -0.076 0.000 1.114 119 M CB -2.599 29.964 32.600 -0.061 0.000 1.361 119 M HN 0.336 nan 8.290 nan 0.000 0.408 120 P HA -0.152 nan 4.420 nan 0.000 0.215 120 P C 1.483 178.824 177.300 0.068 0.000 1.157 120 P CA 1.233 64.350 63.100 0.029 0.000 0.868 120 P CB -0.111 31.600 31.700 0.019 0.000 0.788 121 E N -0.551 119.675 120.200 0.044 0.000 2.077 121 E HA -0.099 4.249 4.350 -0.002 0.000 0.193 121 E C 2.169 178.936 176.600 0.277 0.000 0.989 121 E CA 0.836 57.327 56.400 0.151 0.000 0.800 121 E CB -1.163 28.584 29.700 0.079 0.000 0.746 121 E HN 0.058 nan 8.360 nan 0.000 0.452 122 V N 2.602 122.561 119.914 0.075 0.000 2.252 122 V HA -0.284 3.835 4.120 -0.002 0.000 0.249 122 V C 2.000 178.292 176.094 0.330 0.000 1.056 122 V CA 1.949 64.415 62.300 0.277 0.000 1.022 122 V CB -0.518 31.389 31.823 0.140 0.000 0.641 122 V HN 0.231 nan 8.190 nan 0.000 0.445 123 N N -0.208 118.616 118.700 0.207 0.000 2.244 123 N HA -0.148 4.591 4.740 -0.002 0.000 0.183 123 N C 1.838 177.467 175.510 0.199 0.000 1.016 123 N CA 1.244 54.411 53.050 0.195 0.000 0.866 123 N CB -0.297 38.266 38.487 0.127 0.000 0.980 123 N HN 0.535 nan 8.380 nan 0.000 0.430 124 K N 1.045 121.562 120.400 0.195 0.000 2.026 124 K HA -0.060 4.258 4.320 -0.002 0.000 0.208 124 K C 1.764 178.483 176.600 0.198 0.000 1.048 124 K CA 0.960 57.349 56.287 0.171 0.000 0.929 124 K CB 0.051 32.649 32.500 0.163 0.000 0.713 124 K HN -0.121 nan 8.250 nan 0.000 0.439 125 V N 1.732 121.819 119.914 0.289 0.000 2.343 125 V HA -0.243 3.876 4.120 -0.002 0.000 0.247 125 V C 2.333 178.607 176.094 0.300 0.000 1.051 125 V CA 1.540 64.016 62.300 0.294 0.000 1.036 125 V CB -0.364 31.673 31.823 0.356 0.000 0.654 125 V HN 0.327 nan 8.190 nan 0.000 0.451 126 L N -0.161 121.264 121.223 0.336 0.000 2.042 126 L HA -0.214 4.124 4.340 -0.002 0.000 0.210 126 L C 2.391 179.344 176.870 0.138 0.000 1.076 126 L CA 1.644 56.712 54.840 0.380 0.000 0.749 126 L CB -0.715 41.634 42.059 0.483 0.000 0.893 126 L HN 0.350 nan 8.230 nan 0.000 0.432 127 D N -0.172 120.290 120.400 0.104 0.000 2.144 127 D HA -0.194 4.445 4.640 -0.002 0.000 0.199 127 D C 2.116 178.405 176.300 -0.018 0.000 0.984 127 D CA 1.092 55.087 54.000 -0.008 0.000 0.834 127 D CB -0.004 40.823 40.800 0.045 0.000 0.955 127 D HN 0.207 nan 8.370 nan 0.000 0.465 128 K N 0.005 120.456 120.400 0.084 0.000 2.026 128 K HA -0.078 4.240 4.320 -0.002 0.000 0.208 128 K C 2.224 178.975 176.600 0.253 0.000 1.048 128 K CA 0.955 57.330 56.287 0.147 0.000 0.929 128 K CB -0.021 32.559 32.500 0.134 0.000 0.713 128 K HN 0.035 nan 8.250 nan 0.000 0.439 129 M N 0.567 120.297 119.600 0.216 0.000 2.080 129 M HA -0.223 4.255 4.480 -0.002 0.000 0.260 129 M C 2.304 178.532 176.300 -0.120 0.000 1.068 129 M CA 1.718 57.068 55.300 0.083 0.000 1.109 129 M CB -0.266 32.387 32.600 0.088 0.000 1.342 129 M HN 0.090 nan 8.290 nan 0.000 0.405 130 K N -0.167 119.891 120.400 -0.570 0.000 2.032 130 K HA -0.201 4.118 4.320 -0.002 0.000 0.209 130 K C 2.226 178.686 176.600 -0.232 0.000 1.048 130 K CA 1.930 57.727 56.287 -0.818 0.000 0.927 130 K CB -0.210 31.619 32.500 -1.118 0.000 0.712 130 K HN 0.216 nan 8.250 nan 0.000 0.441 131 S N -0.112 115.533 115.700 -0.092 0.000 2.356 131 S HA -0.187 4.282 4.470 -0.002 0.000 0.223 131 S C 1.823 176.485 174.600 0.104 0.000 1.032 131 S CA 1.238 59.455 58.200 0.028 0.000 1.005 131 S CB -0.532 62.713 63.200 0.074 0.000 0.867 131 S HN 0.455 nan 8.310 nan 0.000 0.449 132 F N 1.819 121.785 119.950 0.027 0.000 2.126 132 F HA -0.112 4.414 4.527 -0.002 0.000 0.299 132 F C 2.536 178.296 175.800 -0.067 0.000 1.096 132 F CA 1.466 59.480 58.000 0.023 0.000 1.255 132 F CB -0.991 38.068 39.000 0.098 0.000 0.997 132 F HN 0.330 nan 8.300 nan 0.000 0.479 133 C N 0.305 119.555 119.300 -0.083 0.000 2.413 133 C HA -0.202 4.256 4.460 -0.002 0.000 0.276 133 C C 2.826 177.732 174.990 -0.139 0.000 1.236 133 C CA 1.373 60.300 59.018 -0.151 0.000 1.735 133 C CB -1.186 26.553 27.740 -0.001 0.000 2.031 133 C HN 0.567 nan 8.230 nan 0.000 0.474 134 Q N 0.858 120.616 119.800 -0.070 0.000 2.124 134 Q HA -0.160 4.178 4.340 -0.002 0.000 0.202 134 Q C 2.370 178.340 176.000 -0.050 0.000 0.977 134 Q CA 1.583 57.364 55.803 -0.036 0.000 0.850 134 Q CB -0.260 28.474 28.738 -0.006 0.000 0.901 134 Q HN 0.648 nan 8.270 nan 0.000 0.429 135 R N -0.702 119.759 120.500 -0.066 0.000 2.066 135 R HA -0.083 4.255 4.340 -0.002 0.000 0.232 135 R C 2.466 178.728 176.300 -0.062 0.000 1.131 135 R CA 1.461 57.553 56.100 -0.014 0.000 0.955 135 R CB -0.211 30.142 30.300 0.088 0.000 0.851 135 R HN 0.099 nan 8.270 nan 0.000 0.432 136 V N 0.813 120.551 119.914 -0.293 0.000 2.307 136 V HA -0.211 3.907 4.120 -0.002 0.000 0.245 136 V C 2.238 178.246 176.094 -0.144 0.000 1.045 136 V CA 1.697 63.813 62.300 -0.307 0.000 1.024 136 V CB -0.442 30.993 31.823 -0.646 0.000 0.651 136 V HN 0.266 nan 8.190 nan 0.000 0.449 137 R N 0.886 121.307 120.500 -0.132 0.000 2.092 137 R HA -0.115 4.224 4.340 -0.002 0.000 0.231 137 R C 2.499 178.781 176.300 -0.030 0.000 1.119 137 R CA 1.605 57.665 56.100 -0.067 0.000 0.970 137 R CB -0.466 29.804 30.300 -0.050 0.000 0.864 137 R HN 0.679 nan 8.270 nan 0.000 0.440 138 S N -1.010 114.677 115.700 -0.021 0.000 2.515 138 S HA 0.054 4.522 4.470 -0.002 0.000 0.231 138 S C 1.498 176.104 174.600 0.010 0.000 0.987 138 S CA 0.651 58.850 58.200 -0.000 0.000 0.936 138 S CB 0.451 63.655 63.200 0.006 0.000 0.766 138 S HN 0.525 nan 8.310 nan 0.000 0.528 139 G N 1.096 109.907 108.800 0.017 0.000 2.175 139 G HA2 -0.312 3.646 3.960 -0.002 0.000 0.244 139 G HA3 -0.312 3.646 3.960 -0.002 0.000 0.244 139 G C 0.413 175.342 174.900 0.048 0.000 0.982 139 G CA 0.507 45.627 45.100 0.034 0.000 0.641 139 G HN 0.580 nan 8.290 nan 0.000 0.527 140 D N -0.906 119.526 120.400 0.053 0.000 2.117 140 D HA -0.057 4.581 4.640 -0.002 0.000 0.198 140 D C 1.098 177.445 176.300 0.078 0.000 0.982 140 D CA 0.799 54.831 54.000 0.053 0.000 0.828 140 D CB -0.024 40.809 40.800 0.056 0.000 0.967 140 D HN 0.396 nan 8.370 nan 0.000 0.464 141 W N 2.430 123.687 121.300 -0.073 0.000 2.419 141 W HA 0.284 4.942 4.660 -0.002 0.000 0.312 141 W C -0.627 175.856 176.519 -0.060 0.000 1.323 141 W CA -0.241 57.060 57.345 -0.074 0.000 1.293 141 W CB 0.164 29.534 29.460 -0.149 0.000 1.324 141 W HN -0.136 nan 8.180 nan 0.000 0.512 142 K N 3.703 123.990 120.400 -0.188 0.000 2.267 142 K HA 0.555 4.874 4.320 -0.002 0.000 0.246 142 K C 0.545 177.078 176.600 -0.111 0.000 0.954 142 K CA -0.754 55.496 56.287 -0.061 0.000 0.824 142 K CB 1.880 34.346 32.500 -0.056 0.000 1.167 142 K HN 0.542 nan 8.250 nan 0.000 0.431 143 G N 0.385 109.217 108.800 0.052 0.000 2.553 143 G HA2 -0.025 3.933 3.960 -0.002 0.000 0.278 143 G HA3 -0.025 3.933 3.960 -0.002 0.000 0.278 143 G C 0.528 175.612 174.900 0.305 0.000 1.349 143 G CA -0.086 45.121 45.100 0.177 0.000 1.037 143 G HN 0.852 nan 8.290 nan 0.000 0.508 144 Y N -2.039 118.600 120.300 0.565 0.000 2.497 144 Y HA 0.049 4.598 4.550 -0.002 0.000 0.292 144 Y C 2.056 178.052 175.900 0.159 0.000 1.137 144 Y CA 1.308 59.599 58.100 0.318 0.000 1.285 144 Y CB -0.209 38.475 38.460 0.373 0.000 0.991 144 Y HN 0.330 nan 8.280 nan 0.000 0.556 145 T N -3.529 110.778 114.554 -0.411 0.000 3.174 145 T HA 0.501 4.850 4.350 -0.002 0.000 0.269 145 T C 1.330 175.951 174.700 -0.132 0.000 1.017 145 T CA 0.024 61.925 62.100 -0.331 0.000 0.899 145 T CB -0.062 68.523 68.868 -0.471 0.000 1.077 145 T HN 0.819 nan 8.240 nan 0.000 0.552 146 G N 1.601 110.365 108.800 -0.059 0.000 2.143 146 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.249 146 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.249 146 G C -0.086 174.808 174.900 -0.009 0.000 0.981 146 G CA 0.051 45.133 45.100 -0.029 0.000 0.665 146 G HN 0.667 nan 8.290 nan 0.000 0.528 147 K N 0.972 121.378 120.400 0.010 0.000 2.098 147 K HA 0.551 4.870 4.320 -0.002 0.000 0.261 147 K C 1.087 177.729 176.600 0.071 0.000 0.987 147 K CA 0.051 56.360 56.287 0.036 0.000 0.916 147 K CB 0.959 33.483 32.500 0.039 0.000 1.039 147 K HN 0.321 nan 8.250 nan 0.000 0.455 148 T N -1.363 113.230 114.554 0.065 0.000 2.828 148 T HA 0.260 4.609 4.350 -0.002 0.000 0.290 148 T C 0.556 175.315 174.700 0.098 0.000 1.019 148 T CA -0.787 61.361 62.100 0.080 0.000 1.031 148 T CB 0.449 69.349 68.868 0.053 0.000 1.001 148 T HN 0.203 nan 8.240 nan 0.000 0.531 149 I N 2.809 123.434 120.570 0.092 0.000 2.352 149 I HA 0.188 4.356 4.170 -0.002 0.000 0.290 149 I C 1.703 177.847 176.117 0.046 0.000 1.036 149 I CA -0.242 61.102 61.300 0.073 0.000 1.336 149 I CB 0.668 38.679 38.000 0.019 0.000 1.407 149 I HN 1.087 nan 8.210 nan 0.000 0.497 150 T N 1.007 115.600 114.554 0.065 0.000 3.015 150 T HA 0.224 4.573 4.350 -0.002 0.000 0.250 150 T C 0.240 174.993 174.700 0.089 0.000 1.057 150 T CA -0.046 62.097 62.100 0.072 0.000 1.066 150 T CB 0.111 69.032 68.868 0.088 0.000 0.959 150 T HN 0.462 nan 8.240 nan 0.000 0.488 151 D N 0.273 120.714 120.400 0.067 0.000 2.879 151 D HA 0.608 5.247 4.640 -0.002 0.000 0.236 151 D C -1.578 174.687 176.300 -0.058 0.000 1.171 151 D CA -0.529 53.525 54.000 0.090 0.000 0.868 151 D CB 2.775 43.645 40.800 0.117 0.000 1.598 151 D HN 0.009 nan 8.370 nan 0.000 0.497 152 V N 2.727 122.614 119.914 -0.045 0.000 2.448 152 V HA 0.475 4.594 4.120 -0.002 0.000 0.295 152 V C -0.637 175.331 176.094 -0.211 0.000 1.025 152 V CA -0.651 61.540 62.300 -0.181 0.000 0.859 152 V CB 1.302 33.031 31.823 -0.157 0.000 0.988 152 V HN 0.446 nan 8.190 nan 0.000 0.431 153 I N 4.375 124.717 120.570 -0.381 0.000 2.354 153 I HA 0.364 4.532 4.170 -0.002 0.000 0.286 153 I C 0.017 175.985 176.117 -0.250 0.000 1.007 153 I CA -0.151 60.946 61.300 -0.337 0.000 1.167 153 I CB 1.313 39.022 38.000 -0.485 0.000 1.320 153 I HN 0.539 nan 8.210 nan 0.000 0.458 154 N N 6.667 125.156 118.700 -0.351 0.000 2.419 154 N HA 0.525 5.264 4.740 -0.002 0.000 0.264 154 N C -1.053 174.401 175.510 -0.094 0.000 1.031 154 N CA -0.180 52.736 53.050 -0.223 0.000 0.951 154 N CB 0.758 39.079 38.487 -0.277 0.000 1.101 154 N HN 0.468 nan 8.380 nan 0.000 0.488 155 I N 2.827 123.382 120.570 -0.025 0.000 2.355 155 I HA 0.618 4.786 4.170 -0.002 0.000 0.288 155 I C 0.568 176.676 176.117 -0.016 0.000 0.999 155 I CA -0.534 60.757 61.300 -0.015 0.000 1.163 155 I CB 1.472 39.473 38.000 0.003 0.000 1.316 155 I HN 0.614 nan 8.210 nan 0.000 0.454 156 G N 6.433 115.230 108.800 -0.006 0.000 2.466 156 G HA2 0.581 4.539 3.960 -0.002 0.000 0.291 156 G HA3 0.581 4.539 3.960 -0.002 0.000 0.291 156 G C -1.428 173.472 174.900 0.001 0.000 1.460 156 G CA -0.681 44.413 45.100 -0.009 0.000 0.791 156 G HN 0.635 nan 8.290 nan 0.000 0.505 157 I N -1.517 119.046 120.570 -0.012 0.000 3.023 157 I HA 0.897 5.066 4.170 -0.002 0.000 0.312 157 I C 1.148 177.245 176.117 -0.033 0.000 1.056 157 I CA -0.237 61.056 61.300 -0.012 0.000 1.033 157 I CB 1.776 39.768 38.000 -0.013 0.000 1.233 157 I HN 1.807 nan 8.210 nan 0.000 0.462 158 G N 2.422 111.195 108.800 -0.045 0.000 2.660 158 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.321 158 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.321 158 G C 0.894 175.731 174.900 -0.105 0.000 1.246 158 G CA 0.777 45.829 45.100 -0.080 0.000 1.000 158 G HN 1.460 nan 8.290 nan 0.000 0.550 159 G N -0.727 108.002 108.800 -0.119 0.000 2.509 159 G HA2 0.163 4.122 3.960 -0.002 0.000 0.218 159 G HA3 0.163 4.122 3.960 -0.002 0.000 0.218 159 G C 1.862 176.694 174.900 -0.114 0.000 1.124 159 G CA 1.780 46.797 45.100 -0.139 0.000 0.776 159 G HN 1.002 nan 8.290 nan 0.000 0.547 160 S N -0.415 115.233 115.700 -0.085 0.000 2.562 160 S HA 0.059 4.527 4.470 -0.002 0.000 0.221 160 S C 1.481 176.055 174.600 -0.042 0.000 0.975 160 S CA 1.107 59.260 58.200 -0.078 0.000 0.918 160 S CB 0.138 63.312 63.200 -0.044 0.000 0.772 160 S HN 0.684 nan 8.310 nan 0.000 0.531 161 D N -0.151 120.221 120.400 -0.047 0.000 2.932 161 D HA 0.126 4.764 4.640 -0.002 0.000 0.294 161 D C 1.632 177.851 176.300 -0.135 0.000 1.119 161 D CA -0.086 53.900 54.000 -0.024 0.000 0.980 161 D CB -0.407 40.401 40.800 0.012 0.000 1.361 161 D HN 0.012 nan 8.370 nan 0.000 0.466 162 L N 1.037 122.192 121.223 -0.114 0.000 2.012 162 L HA 0.155 4.494 4.340 -0.002 0.000 0.210 162 L C 2.322 179.136 176.870 -0.094 0.000 1.073 162 L CA 2.342 57.119 54.840 -0.105 0.000 0.748 162 L CB -1.075 40.931 42.059 -0.089 0.000 0.891 162 L HN 0.326 nan 8.230 nan 0.000 0.431 163 G N -0.692 108.086 108.800 -0.036 0.000 2.453 163 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.215 163 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.215 163 G C -0.630 174.042 174.900 -0.380 0.000 1.201 163 G CA 0.825 45.773 45.100 -0.252 0.000 0.784 163 G HN 0.324 nan 8.290 nan 0.000 0.545 164 P HA -0.098 nan 4.420 nan 0.000 0.216 164 P C 2.082 179.055 177.300 -0.545 0.000 1.153 164 P CA 0.666 63.600 63.100 -0.277 0.000 0.858 164 P CB -0.118 31.542 31.700 -0.066 0.000 0.789 165 L N -1.626 119.056 121.223 -0.902 0.000 2.017 165 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 165 L C 2.340 178.908 176.870 -0.503 0.000 1.073 165 L CA 1.747 55.943 54.840 -1.073 0.000 0.745 165 L CB -0.626 40.909 42.059 -0.874 0.000 0.894 165 L HN -0.061 nan 8.230 nan 0.000 0.432 166 M N -0.689 118.672 119.600 -0.399 0.000 2.117 166 M HA -0.169 4.310 4.480 -0.002 0.000 0.262 166 M C 2.105 178.263 176.300 -0.237 0.000 1.065 166 M CA 1.990 57.111 55.300 -0.299 0.000 1.114 166 M CB -0.476 31.916 32.600 -0.347 0.000 1.361 166 M HN 0.233 nan 8.290 nan 0.000 0.408 167 V N 0.631 120.371 119.914 -0.290 0.000 2.379 167 V HA -0.216 3.903 4.120 -0.002 0.000 0.245 167 V C 2.589 178.620 176.094 -0.106 0.000 1.044 167 V CA 2.151 64.326 62.300 -0.208 0.000 1.036 167 V CB -1.418 30.251 31.823 -0.258 0.000 0.664 167 V HN 0.664 nan 8.190 nan 0.000 0.453 168 T N -2.172 112.324 114.554 -0.096 0.000 2.833 168 T HA -0.181 4.167 4.350 -0.002 0.000 0.269 168 T C 1.705 176.429 174.700 0.041 0.000 1.054 168 T CA 1.258 63.375 62.100 0.028 0.000 1.135 168 T CB -0.275 68.599 68.868 0.009 0.000 0.869 168 T HN 0.400 nan 8.240 nan 0.000 0.466 169 E N 1.789 121.983 120.200 -0.010 0.000 2.072 169 E HA 0.035 4.384 4.350 -0.002 0.000 0.191 169 E C 2.606 179.282 176.600 0.127 0.000 0.985 169 E CA 1.334 57.795 56.400 0.102 0.000 0.801 169 E CB -0.641 29.126 29.700 0.110 0.000 0.750 169 E HN 0.698 nan 8.360 nan 0.000 0.452 170 A N 0.618 123.470 122.820 0.052 0.000 2.014 170 A HA -0.035 4.284 4.320 -0.002 0.000 0.218 170 A C 1.973 179.503 177.584 -0.090 0.000 1.163 170 A CA 0.703 52.773 52.037 0.054 0.000 0.652 170 A CB -0.205 18.811 19.000 0.026 0.000 0.808 170 A HN 0.160 nan 8.150 nan 0.000 0.449 171 L N -1.030 120.144 121.223 -0.081 0.000 2.872 171 L HA 0.152 4.490 4.340 -0.002 0.000 0.245 171 L C 1.688 178.545 176.870 -0.023 0.000 1.211 171 L CA -0.208 54.606 54.840 -0.043 0.000 1.013 171 L CB 0.164 42.187 42.059 -0.059 0.000 1.326 171 L HN 0.158 nan 8.230 nan 0.000 0.525 172 K N 1.987 122.272 120.400 -0.192 0.000 2.089 172 K HA -0.155 4.164 4.320 -0.002 0.000 0.210 172 K C -0.714 175.787 176.600 -0.164 0.000 1.048 172 K CA 1.918 58.137 56.287 -0.114 0.000 0.926 172 K CB -1.005 31.456 32.500 -0.066 0.000 0.714 172 K HN 0.116 nan 8.250 nan 0.000 0.448 173 P HA -0.128 nan 4.420 nan 0.000 0.221 173 P C 0.113 177.169 177.300 -0.407 0.000 1.145 173 P CA 1.186 64.095 63.100 -0.318 0.000 0.795 173 P CB -0.030 31.384 31.700 -0.478 0.000 0.775 174 Y N -1.222 118.971 120.300 -0.179 0.000 2.493 174 Y HA 0.132 4.681 4.550 -0.002 0.000 0.275 174 Y C 1.665 177.454 175.900 -0.184 0.000 1.183 174 Y CA 0.121 58.135 58.100 -0.145 0.000 1.258 174 Y CB -0.576 37.815 38.460 -0.114 0.000 1.108 174 Y HN 0.018 nan 8.280 nan 0.000 0.521 175 S N -2.193 113.403 115.700 -0.174 0.000 2.582 175 S HA 0.108 4.577 4.470 -0.002 0.000 0.234 175 S C 0.610 175.065 174.600 -0.242 0.000 0.961 175 S CA -0.498 57.477 58.200 -0.374 0.000 0.953 175 S CB -0.128 62.499 63.200 -0.955 0.000 0.800 175 S HN 0.158 nan 8.310 nan 0.000 0.471 176 S N 1.255 116.870 115.700 -0.141 0.000 2.537 176 S HA 0.436 4.905 4.470 -0.002 0.000 0.286 176 S C 1.462 176.020 174.600 -0.070 0.000 1.299 176 S CA 0.828 58.973 58.200 -0.091 0.000 1.067 176 S CB -0.367 62.788 63.200 -0.074 0.000 0.864 176 S HN 1.588 nan 8.310 nan 0.000 0.494 177 G N 3.094 111.864 108.800 -0.050 0.000 2.159 177 G HA2 -0.146 3.812 3.960 -0.002 0.000 0.256 177 G HA3 -0.146 3.812 3.960 -0.002 0.000 0.256 177 G C 0.383 175.262 174.900 -0.036 0.000 0.977 177 G CA 0.055 45.135 45.100 -0.032 0.000 0.652 177 G HN 1.256 nan 8.290 nan 0.000 0.531 178 G N -0.103 108.661 108.800 -0.059 0.000 2.454 178 G HA2 0.802 4.760 3.960 -0.002 0.000 0.329 178 G HA3 0.802 4.760 3.960 -0.002 0.000 0.329 178 G C -2.025 172.886 174.900 0.017 0.000 1.177 178 G CA -0.860 44.215 45.100 -0.041 0.000 0.951 178 G HN 0.224 nan 8.290 nan 0.000 0.485 179 P HA 0.235 nan 4.420 nan 0.000 0.274 179 P C -0.172 177.225 177.300 0.162 0.000 1.237 179 P CA -0.448 62.696 63.100 0.074 0.000 0.793 179 P CB 1.227 32.941 31.700 0.023 0.000 0.977 180 R N 0.075 120.643 120.500 0.114 0.000 2.679 180 R HA 0.290 4.628 4.340 -0.002 0.000 0.268 180 R C 0.049 176.301 176.300 -0.080 0.000 1.044 180 R CA -0.327 55.793 56.100 0.035 0.000 1.105 180 R CB 0.164 30.464 30.300 0.000 0.000 0.989 180 R HN 0.358 nan 8.270 nan 0.000 0.447 181 V N -0.566 119.132 119.914 -0.360 0.000 2.628 181 V HA 0.638 4.756 4.120 -0.002 0.000 0.306 181 V C -1.097 174.700 176.094 -0.494 0.000 1.045 181 V CA -1.147 60.919 62.300 -0.389 0.000 0.905 181 V CB 1.351 32.879 31.823 -0.492 0.000 0.997 181 V HN 0.668 nan 8.190 nan 0.000 0.436 182 W N 1.987 123.000 121.300 -0.478 0.000 2.844 182 W HA 0.780 5.439 4.660 -0.002 0.000 0.340 182 W C -1.341 174.754 176.519 -0.707 0.000 1.093 182 W CA -0.740 56.382 57.345 -0.372 0.000 1.212 182 W CB 1.723 31.025 29.460 -0.263 0.000 1.422 182 W HN 0.565 nan 8.180 nan 0.000 0.515 183 Y N 1.395 121.749 120.300 0.090 0.000 2.331 183 Y HA 0.583 5.131 4.550 -0.002 0.000 0.334 183 Y C -0.289 175.523 175.900 -0.147 0.000 0.960 183 Y CA -1.220 56.871 58.100 -0.015 0.000 1.130 183 Y CB 1.587 40.038 38.460 -0.016 0.000 1.164 183 Y HN -0.002 nan 8.280 nan 0.000 0.458 184 V N 3.288 123.111 119.914 -0.153 0.000 2.378 184 V HA 0.297 4.416 4.120 -0.002 0.000 0.288 184 V C 0.155 176.142 176.094 -0.179 0.000 1.016 184 V CA -0.060 61.967 62.300 -0.456 0.000 0.840 184 V CB 1.271 32.909 31.823 -0.308 0.000 0.994 184 V HN 0.975 nan 8.190 nan 0.000 0.431 185 S N 2.735 118.406 115.700 -0.048 0.000 2.818 185 S HA 0.162 4.631 4.470 -0.002 0.000 0.251 185 S C 0.730 175.422 174.600 0.154 0.000 1.083 185 S CA -0.213 58.050 58.200 0.104 0.000 0.871 185 S CB -0.018 63.268 63.200 0.143 0.000 0.831 185 S HN 0.546 nan 8.310 nan 0.000 0.470 186 N N 1.701 120.608 118.700 0.345 0.000 2.492 186 N HA 0.178 4.917 4.740 -0.002 0.000 0.262 186 N C 0.658 176.242 175.510 0.124 0.000 1.202 186 N CA -0.122 53.044 53.050 0.194 0.000 0.926 186 N CB 0.972 39.544 38.487 0.143 0.000 1.078 186 N HN 0.260 nan 8.380 nan 0.000 0.454 187 I N 1.951 122.558 120.570 0.063 0.000 2.546 187 I HA -0.090 4.079 4.170 -0.002 0.000 0.255 187 I C 0.351 176.493 176.117 0.042 0.000 1.163 187 I CA 0.521 61.844 61.300 0.039 0.000 1.457 187 I CB -0.608 37.403 38.000 0.019 0.000 1.092 187 I HN 0.549 nan 8.210 nan 0.000 0.434 188 D N 0.575 121.002 120.400 0.046 0.000 2.581 188 D HA -0.055 4.584 4.640 -0.002 0.000 0.238 188 D C 1.553 177.886 176.300 0.055 0.000 1.145 188 D CA 0.918 54.940 54.000 0.038 0.000 0.866 188 D CB 0.873 41.686 40.800 0.023 0.000 1.151 188 D HN 0.340 nan 8.370 nan 0.000 0.500 189 G N 3.123 111.945 108.800 0.037 0.000 2.498 189 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.219 189 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.219 189 G C 1.476 176.402 174.900 0.043 0.000 1.119 189 G CA 0.951 46.072 45.100 0.034 0.000 0.766 189 G HN 0.584 nan 8.290 nan 0.000 0.552 190 T N -0.523 114.060 114.554 0.048 0.000 2.759 190 T HA -0.143 4.205 4.350 -0.002 0.000 0.269 190 T C 1.880 176.644 174.700 0.106 0.000 1.042 190 T CA 1.409 63.540 62.100 0.052 0.000 1.140 190 T CB -0.323 68.562 68.868 0.029 0.000 0.864 190 T HN 0.604 nan 8.240 nan 0.000 0.455 191 H N -0.563 118.511 119.070 0.006 0.000 2.299 191 H HA -0.035 4.519 4.556 -0.002 0.000 0.302 191 H C 2.358 177.682 175.328 -0.008 0.000 1.078 191 H CA 1.163 57.220 56.048 0.016 0.000 1.323 191 H CB -0.032 29.745 29.762 0.025 0.000 1.381 191 H HN 0.197 nan 8.280 nan 0.000 0.498 192 I N 0.814 121.417 120.570 0.055 0.000 2.252 192 I HA -0.137 4.031 4.170 -0.002 0.000 0.245 192 I C 2.411 178.463 176.117 -0.108 0.000 1.102 192 I CA 1.387 62.643 61.300 -0.073 0.000 1.385 192 I CB -0.551 37.404 38.000 -0.076 0.000 1.064 192 I HN 0.315 nan 8.210 nan 0.000 0.414 193 A N 1.286 124.075 122.820 -0.052 0.000 1.877 193 A HA -0.255 4.064 4.320 -0.002 0.000 0.216 193 A C 2.333 179.874 177.584 -0.072 0.000 1.186 193 A CA 2.100 54.096 52.037 -0.068 0.000 0.620 193 A CB -0.804 18.186 19.000 -0.017 0.000 0.822 193 A HN 0.616 nan 8.150 nan 0.000 0.443 194 K N -1.173 119.219 120.400 -0.013 0.000 2.217 194 K HA -0.049 4.270 4.320 -0.002 0.000 0.202 194 K C 1.632 178.209 176.600 -0.039 0.000 1.051 194 K CA 1.687 57.978 56.287 0.007 0.000 0.952 194 K CB -0.591 31.950 32.500 0.067 0.000 0.736 194 K HN 0.280 nan 8.250 nan 0.000 0.453 195 T N 2.312 116.809 114.554 -0.095 0.000 2.732 195 T HA 0.004 4.353 4.350 -0.002 0.000 0.261 195 T C 1.858 176.258 174.700 -0.500 0.000 1.040 195 T CA 1.171 63.102 62.100 -0.281 0.000 1.145 195 T CB -0.201 68.523 68.868 -0.239 0.000 0.866 195 T HN 0.119 nan 8.240 nan 0.000 0.427 196 L N 1.035 121.960 121.223 -0.497 0.000 2.127 196 L HA -0.081 4.257 4.340 -0.002 0.000 0.211 196 L C 2.985 179.624 176.870 -0.384 0.000 1.089 196 L CA 1.030 55.409 54.840 -0.768 0.000 0.757 196 L CB -0.721 40.663 42.059 -1.126 0.000 0.899 196 L HN 0.250 nan 8.230 nan 0.000 0.434 197 A N -0.437 122.266 122.820 -0.195 0.000 2.076 197 A HA -0.206 4.113 4.320 -0.002 0.000 0.220 197 A C 2.010 179.586 177.584 -0.014 0.000 1.160 197 A CA 1.366 53.386 52.037 -0.029 0.000 0.653 197 A CB -0.292 18.704 19.000 -0.007 0.000 0.801 197 A HN 0.572 nan 8.150 nan 0.000 0.455 198 Q N -1.031 118.696 119.800 -0.122 0.000 2.247 198 Q HA 0.408 4.747 4.340 -0.002 0.000 0.204 198 Q C -0.576 175.359 176.000 -0.109 0.000 0.872 198 Q CA -0.162 55.592 55.803 -0.082 0.000 0.951 198 Q CB 0.460 29.155 28.738 -0.072 0.000 1.099 198 Q HN 0.548 nan 8.270 nan 0.000 0.501 199 L N 0.604 121.764 121.223 -0.105 0.000 2.333 199 L HA 0.448 4.786 4.340 -0.002 0.000 0.269 199 L C -0.276 176.759 176.870 0.276 0.000 1.010 199 L CA -1.114 53.718 54.840 -0.013 0.000 0.818 199 L CB 1.354 43.294 42.059 -0.198 0.000 1.306 199 L HN -0.040 nan 8.230 nan 0.000 0.430 200 N N 1.992 120.838 118.700 0.243 0.000 2.437 200 N HA 0.291 5.029 4.740 -0.002 0.000 0.259 200 N C -2.052 173.640 175.510 0.304 0.000 0.983 200 N CA -2.179 51.011 53.050 0.234 0.000 0.937 200 N CB 1.913 40.485 38.487 0.142 0.000 1.122 200 N HN 0.198 nan 8.380 nan 0.000 0.499 201 P HA -0.112 nan 4.420 nan 0.000 0.219 201 P C 0.442 177.925 177.300 0.305 0.000 1.146 201 P CA 1.265 64.472 63.100 0.179 0.000 0.808 201 P CB 0.435 31.911 31.700 -0.372 0.000 0.779 202 E N -0.264 120.084 120.200 0.247 0.000 2.268 202 E HA -0.072 4.277 4.350 -0.002 0.000 0.195 202 E C 1.120 177.940 176.600 0.367 0.000 0.995 202 E CA 1.385 57.929 56.400 0.241 0.000 0.836 202 E CB -0.174 29.530 29.700 0.006 0.000 0.763 202 E HN 0.358 nan 8.360 nan 0.000 0.491 203 S N -0.854 115.031 115.700 0.307 0.000 2.855 203 S HA 0.259 4.727 4.470 -0.002 0.000 0.249 203 S C 0.034 174.760 174.600 0.211 0.000 1.033 203 S CA -0.681 57.671 58.200 0.253 0.000 1.038 203 S CB 0.938 64.230 63.200 0.152 0.000 0.960 203 S HN -0.151 nan 8.310 nan 0.000 0.548 204 S N 2.013 117.876 115.700 0.272 0.000 2.454 204 S HA 0.707 5.175 4.470 -0.002 0.000 0.306 204 S C -1.038 173.569 174.600 0.011 0.000 1.100 204 S CA -0.592 57.627 58.200 0.032 0.000 1.087 204 S CB 1.508 64.689 63.200 -0.031 0.000 1.019 204 S HN 0.521 nan 8.310 nan 0.000 0.480 205 L N 4.136 125.202 121.223 -0.261 0.000 2.325 205 L HA 0.660 4.999 4.340 -0.002 0.000 0.281 205 L C -1.730 174.836 176.870 -0.506 0.000 1.004 205 L CA -0.312 54.376 54.840 -0.254 0.000 0.823 205 L CB 0.331 42.282 42.059 -0.180 0.000 1.236 205 L HN 0.504 nan 8.230 nan 0.000 0.415 206 F N 5.616 125.322 119.950 -0.407 0.000 2.420 206 F HA 0.539 5.065 4.527 -0.002 0.000 0.342 206 F C 0.156 175.822 175.800 -0.223 0.000 1.113 206 F CA -0.367 57.389 58.000 -0.408 0.000 1.059 206 F CB 1.299 39.848 39.000 -0.753 0.000 1.128 206 F HN 0.253 nan 8.300 nan 0.000 0.475 207 I N 5.179 125.751 120.570 0.002 0.000 2.355 207 I HA 0.278 4.447 4.170 -0.002 0.000 0.288 207 I C -0.798 175.346 176.117 0.045 0.000 0.999 207 I CA -0.595 60.705 61.300 -0.001 0.000 1.163 207 I CB 1.019 38.966 38.000 -0.088 0.000 1.316 207 I HN 0.297 nan 8.210 nan 0.000 0.454 208 I N 5.998 126.627 120.570 0.097 0.000 2.297 208 I HA 0.355 4.524 4.170 -0.002 0.000 0.291 208 I C 0.591 176.780 176.117 0.120 0.000 1.033 208 I CA -0.491 60.851 61.300 0.070 0.000 1.253 208 I CB 0.971 38.985 38.000 0.023 0.000 1.396 208 I HN 0.527 nan 8.210 nan 0.000 0.476 209 A N 5.066 127.913 122.820 0.045 0.000 2.341 209 A HA 0.610 4.929 4.320 -0.002 0.000 0.326 209 A C 0.190 177.822 177.584 0.080 0.000 1.402 209 A CA -0.300 51.778 52.037 0.069 0.000 0.957 209 A CB 0.438 19.440 19.000 0.003 0.000 1.151 209 A HN 0.689 nan 8.150 nan 0.000 0.533 210 S N 2.201 118.015 115.700 0.191 0.000 2.584 210 S HA 0.298 4.767 4.470 -0.002 0.000 0.282 210 S C 0.435 175.175 174.600 0.233 0.000 1.138 210 S CA -0.450 57.847 58.200 0.162 0.000 0.987 210 S CB 1.057 64.250 63.200 -0.012 0.000 1.137 210 S HN 0.707 nan 8.310 nan 0.000 0.457 211 K N 2.938 123.457 120.400 0.198 0.000 2.020 211 K HA -0.105 4.213 4.320 -0.002 0.000 0.212 211 K C 1.943 178.502 176.600 -0.069 0.000 1.050 211 K CA 3.078 59.313 56.287 -0.088 0.000 0.929 211 K CB -0.752 31.654 32.500 -0.156 0.000 0.714 211 K HN 0.777 nan 8.250 nan 0.000 0.443 212 T N -3.212 111.347 114.554 0.009 0.000 3.043 212 T HA -0.030 4.319 4.350 -0.002 0.000 0.263 212 T C 0.853 175.636 174.700 0.139 0.000 1.094 212 T CA 0.571 62.689 62.100 0.029 0.000 1.127 212 T CB -0.405 68.474 68.868 0.017 0.000 0.905 212 T HN 0.274 nan 8.240 nan 0.000 0.490 213 F N 2.138 122.055 119.950 -0.055 0.000 3.034 213 F HA -0.270 4.256 4.527 -0.002 0.000 0.286 213 F C 1.052 176.834 175.800 -0.030 0.000 0.804 213 F CA 1.075 59.042 58.000 -0.055 0.000 1.161 213 F CB -1.840 37.118 39.000 -0.069 0.000 1.317 213 F HN 0.530 nan 8.300 nan 0.000 0.453 214 T N -4.551 109.999 114.554 -0.006 0.000 3.111 214 T HA 0.213 4.561 4.350 -0.002 0.000 0.284 214 T C 0.554 175.223 174.700 -0.051 0.000 0.983 214 T CA 0.499 62.584 62.100 -0.024 0.000 0.900 214 T CB -0.037 68.842 68.868 0.018 0.000 1.132 214 T HN 0.147 nan 8.240 nan 0.000 0.531 215 T N 3.233 117.742 114.554 -0.075 0.000 2.778 215 T HA 0.015 4.364 4.350 -0.002 0.000 0.282 215 T C 1.309 175.967 174.700 -0.070 0.000 0.983 215 T CA 0.097 62.160 62.100 -0.062 0.000 1.193 215 T CB 1.212 70.041 68.868 -0.065 0.000 0.938 215 T HN 0.439 nan 8.240 nan 0.000 0.523 216 Q N 3.063 122.839 119.800 -0.040 0.000 2.030 216 Q HA -0.207 4.132 4.340 -0.002 0.000 0.204 216 Q C 1.889 177.867 176.000 -0.037 0.000 0.986 216 Q CA 1.846 57.630 55.803 -0.032 0.000 0.843 216 Q CB 0.054 28.784 28.738 -0.014 0.000 0.904 216 Q HN 0.811 nan 8.270 nan 0.000 0.420 217 E N -0.599 119.582 120.200 -0.032 0.000 2.047 217 E HA -0.128 4.221 4.350 -0.002 0.000 0.191 217 E C 2.094 178.669 176.600 -0.042 0.000 0.987 217 E CA 1.589 57.974 56.400 -0.025 0.000 0.799 217 E CB -0.035 29.658 29.700 -0.012 0.000 0.752 217 E HN 0.372 nan 8.360 nan 0.000 0.449 218 T N 1.704 116.218 114.554 -0.066 0.000 2.708 218 T HA -0.113 4.236 4.350 -0.002 0.000 0.266 218 T C 1.872 176.486 174.700 -0.144 0.000 1.037 218 T CA 0.815 62.856 62.100 -0.098 0.000 1.146 218 T CB -0.041 68.755 68.868 -0.119 0.000 0.865 218 T HN 0.057 nan 8.240 nan 0.000 0.435 219 I N 1.549 122.014 120.570 -0.175 0.000 2.439 219 I HA -0.085 4.084 4.170 -0.002 0.000 0.251 219 I C 2.576 178.654 176.117 -0.064 0.000 1.139 219 I CA 1.275 62.458 61.300 -0.195 0.000 1.438 219 I CB -1.756 36.119 38.000 -0.209 0.000 1.085 219 I HN 0.265 nan 8.210 nan 0.000 0.427 220 T N 1.458 115.986 114.554 -0.044 0.000 2.708 220 T HA -0.147 4.202 4.350 -0.002 0.000 0.266 220 T C 1.793 176.489 174.700 -0.006 0.000 1.037 220 T CA 1.403 63.494 62.100 -0.014 0.000 1.146 220 T CB -0.236 68.626 68.868 -0.011 0.000 0.865 220 T HN 0.269 nan 8.240 nan 0.000 0.435 221 N N 1.316 120.004 118.700 -0.020 0.000 2.104 221 N HA -0.044 4.694 4.740 -0.002 0.000 0.190 221 N C 2.129 177.637 175.510 -0.003 0.000 1.024 221 N CA 1.388 54.426 53.050 -0.019 0.000 0.853 221 N CB -0.519 37.950 38.487 -0.030 0.000 1.008 221 N HN 0.430 nan 8.380 nan 0.000 0.424 222 A N 1.238 124.060 122.820 0.003 0.000 1.933 222 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 222 A C 2.070 179.795 177.584 0.234 0.000 1.175 222 A CA 1.328 53.418 52.037 0.088 0.000 0.628 222 A CB -0.411 18.534 19.000 -0.092 0.000 0.814 222 A HN 0.347 nan 8.150 nan 0.000 0.444 223 E N -1.055 119.247 120.200 0.170 0.000 2.152 223 E HA -0.090 4.258 4.350 -0.002 0.000 0.192 223 E C 1.955 178.569 176.600 0.023 0.000 0.983 223 E CA 1.309 57.761 56.400 0.086 0.000 0.818 223 E CB -0.196 29.533 29.700 0.048 0.000 0.758 223 E HN 0.572 nan 8.360 nan 0.000 0.467 224 T N 0.854 115.425 114.554 0.028 0.000 2.777 224 T HA -0.121 4.228 4.350 -0.002 0.000 0.266 224 T C 1.987 176.715 174.700 0.048 0.000 1.040 224 T CA 1.141 63.256 62.100 0.025 0.000 1.141 224 T CB -0.143 68.727 68.868 0.003 0.000 0.868 224 T HN 0.226 nan 8.240 nan 0.000 0.444 225 A N 1.724 124.544 122.820 0.001 0.000 1.877 225 A HA -0.130 4.189 4.320 -0.002 0.000 0.216 225 A C 2.199 179.896 177.584 0.187 0.000 1.186 225 A CA 2.080 54.069 52.037 -0.079 0.000 0.620 225 A CB -0.558 18.162 19.000 -0.466 0.000 0.822 225 A HN 0.508 nan 8.150 nan 0.000 0.443 226 K N -0.094 120.370 120.400 0.107 0.000 2.097 226 K HA -0.215 4.104 4.320 -0.002 0.000 0.206 226 K C 2.048 178.689 176.600 0.068 0.000 1.049 226 K CA 1.749 58.007 56.287 -0.050 0.000 0.933 226 K CB -0.194 31.995 32.500 -0.518 0.000 0.717 226 K HN 0.630 nan 8.250 nan 0.000 0.442 227 E N -0.385 119.844 120.200 0.047 0.000 2.077 227 E HA -0.229 4.120 4.350 -0.002 0.000 0.193 227 E C 1.807 178.478 176.600 0.117 0.000 0.989 227 E CA 1.347 57.772 56.400 0.040 0.000 0.800 227 E CB -0.305 29.411 29.700 0.026 0.000 0.746 227 E HN 0.554 nan 8.360 nan 0.000 0.452 228 W N 0.470 121.772 121.300 0.003 0.000 2.358 228 W HA -0.239 4.419 4.660 -0.002 0.000 0.303 228 W C 1.881 178.428 176.519 0.047 0.000 1.208 228 W CA 1.754 59.112 57.345 0.022 0.000 1.274 228 W CB -0.571 28.913 29.460 0.041 0.000 1.138 228 W HN 0.184 nan 8.180 nan 0.000 0.515 229 F N 1.001 121.026 119.950 0.125 0.000 2.075 229 F HA -0.200 4.326 4.527 -0.002 0.000 0.297 229 F C 2.058 177.695 175.800 -0.273 0.000 1.113 229 F CA 2.284 60.211 58.000 -0.121 0.000 1.218 229 F CB -0.851 38.307 39.000 0.264 0.000 0.984 229 F HN -0.151 nan 8.300 nan 0.000 0.472 230 L N -0.001 121.070 121.223 -0.254 0.000 2.201 230 L HA -0.182 4.157 4.340 -0.002 0.000 0.212 230 L C 2.414 179.070 176.870 -0.357 0.000 1.105 230 L CA 1.156 55.782 54.840 -0.357 0.000 0.775 230 L CB -0.744 41.227 42.059 -0.147 0.000 0.913 230 L HN 0.247 nan 8.230 nan 0.000 0.440 231 Q N 0.483 120.106 119.800 -0.295 0.000 2.181 231 Q HA -0.181 4.158 4.340 -0.002 0.000 0.205 231 Q C 2.068 177.873 176.000 -0.325 0.000 0.980 231 Q CA 2.104 57.755 55.803 -0.252 0.000 0.862 231 Q CB -0.063 28.563 28.738 -0.186 0.000 0.905 231 Q HN 0.459 nan 8.270 nan 0.000 0.429 232 A N -0.540 121.985 122.820 -0.493 0.000 1.887 232 A HA 0.330 4.648 4.320 -0.002 0.000 0.212 232 A C 2.140 179.433 177.584 -0.484 0.000 1.198 232 A CA 1.108 52.868 52.037 -0.462 0.000 0.628 232 A CB -0.785 17.877 19.000 -0.562 0.000 0.847 232 A HN 0.442 nan 8.150 nan 0.000 0.449 233 A N -2.043 120.251 122.820 -0.877 0.000 1.975 233 A HA 0.203 4.522 4.320 -0.002 0.000 0.215 233 A C 1.527 178.790 177.584 -0.536 0.000 1.170 233 A CA 1.660 53.056 52.037 -1.068 0.000 0.656 233 A CB -0.041 17.758 19.000 -2.002 0.000 0.821 233 A HN 0.293 nan 8.150 nan 0.000 0.449 234 K N -1.016 119.129 120.400 -0.425 0.000 6.796 234 K HA -0.210 4.109 4.320 -0.002 0.000 0.469 234 K C 0.067 176.562 176.600 -0.175 0.000 0.368 234 K CA 1.809 57.953 56.287 -0.238 0.000 1.945 234 K CB -1.947 30.457 32.500 -0.160 0.000 0.693 234 K HN 0.616 nan 8.250 nan 0.000 0.773 235 D N 3.115 123.418 120.400 -0.162 0.000 2.358 235 D HA 0.156 4.795 4.640 -0.002 0.000 0.258 235 D C -1.531 174.746 176.300 -0.038 0.000 1.223 235 D CA -1.810 52.145 54.000 -0.075 0.000 0.886 235 D CB 1.086 41.866 40.800 -0.033 0.000 1.120 235 D HN 0.010 nan 8.370 nan 0.000 0.482 236 P HA -0.147 nan 4.420 nan 0.000 0.218 236 P C 1.252 178.576 177.300 0.041 0.000 1.148 236 P CA 1.026 64.120 63.100 -0.009 0.000 0.822 236 P CB 0.029 31.707 31.700 -0.036 0.000 0.784 237 S N -0.671 115.058 115.700 0.049 0.000 2.474 237 S HA -0.019 4.449 4.470 -0.002 0.000 0.235 237 S C 1.928 176.615 174.600 0.145 0.000 0.997 237 S CA 0.865 59.111 58.200 0.076 0.000 0.949 237 S CB -1.138 62.096 63.200 0.057 0.000 0.766 237 S HN 0.123 nan 8.310 nan 0.000 0.517 238 A N 1.049 123.986 122.820 0.195 0.000 2.167 238 A HA 0.286 4.604 4.320 -0.002 0.000 0.214 238 A C 2.132 180.003 177.584 0.478 0.000 1.151 238 A CA 0.752 53.003 52.037 0.357 0.000 0.735 238 A CB -0.687 18.500 19.000 0.312 0.000 0.802 238 A HN 0.433 nan 8.150 nan 0.000 0.467 239 V N -0.096 120.025 119.914 0.345 0.000 2.407 239 V HA -0.278 3.841 4.120 -0.002 0.000 0.248 239 V C 2.945 179.237 176.094 0.330 0.000 1.055 239 V CA 1.847 64.291 62.300 0.239 0.000 1.049 239 V CB -0.997 30.837 31.823 0.019 0.000 0.662 239 V HN 0.598 nan 8.190 nan 0.000 0.455 240 A N 0.032 123.014 122.820 0.269 0.000 2.121 240 A HA -0.139 4.180 4.320 -0.002 0.000 0.218 240 A C 2.071 179.857 177.584 0.337 0.000 1.154 240 A CA 1.206 53.407 52.037 0.274 0.000 0.679 240 A CB -0.228 18.876 19.000 0.174 0.000 0.795 240 A HN 0.586 nan 8.150 nan 0.000 0.458 241 K N -1.237 119.348 120.400 0.308 0.000 2.393 241 K HA 0.108 4.427 4.320 -0.002 0.000 0.193 241 K C 0.361 177.076 176.600 0.192 0.000 1.026 241 K CA 0.434 56.859 56.287 0.231 0.000 1.064 241 K CB 0.108 32.624 32.500 0.026 0.000 0.833 241 K HN 0.622 nan 8.250 nan 0.000 0.521 242 H N -0.862 118.419 119.070 0.351 0.000 3.058 242 H HA 0.263 4.817 4.556 -0.002 0.000 0.266 242 H C -0.620 174.686 175.328 -0.035 0.000 1.135 242 H CA -0.122 55.999 56.048 0.122 0.000 1.174 242 H CB 0.613 30.189 29.762 -0.310 0.000 1.581 242 H HN -0.043 nan 8.280 nan 0.000 0.553 243 F N 1.474 121.582 119.950 0.264 0.000 2.547 243 F HA 0.376 4.902 4.527 -0.002 0.000 0.316 243 F C 0.153 176.066 175.800 0.189 0.000 1.121 243 F CA -1.171 56.982 58.000 0.255 0.000 0.911 243 F CB 1.959 41.141 39.000 0.304 0.000 1.179 243 F HN -0.240 nan 8.300 nan 0.000 0.443 244 V N -0.108 119.951 119.914 0.243 0.000 3.141 244 V HA 1.037 5.155 4.120 -0.002 0.000 0.312 244 V C -1.027 175.135 176.094 0.115 0.000 1.157 244 V CA -1.217 61.155 62.300 0.120 0.000 1.041 244 V CB 1.581 33.381 31.823 -0.039 0.000 1.071 244 V HN 1.005 nan 8.190 nan 0.000 0.441 245 A N 2.126 124.990 122.820 0.073 0.000 2.386 245 A HA 0.876 5.195 4.320 -0.002 0.000 0.311 245 A C -0.860 176.808 177.584 0.140 0.000 1.068 245 A CA -0.768 51.313 52.037 0.075 0.000 0.743 245 A CB 1.442 20.314 19.000 -0.214 0.000 1.258 245 A HN 1.078 nan 8.150 nan 0.000 0.429 246 L N 2.228 123.557 121.223 0.177 0.000 2.297 246 L HA 0.662 5.001 4.340 -0.002 0.000 0.277 246 L C 0.219 177.280 176.870 0.318 0.000 1.040 246 L CA -0.122 54.857 54.840 0.231 0.000 0.867 246 L CB 0.499 42.636 42.059 0.130 0.000 1.244 246 L HN 0.663 nan 8.230 nan 0.000 0.433 247 S N 0.232 116.006 115.700 0.125 0.000 2.636 247 S HA 0.457 4.926 4.470 -0.002 0.000 0.266 247 S C 0.325 174.750 174.600 -0.292 0.000 1.147 247 S CA 0.185 58.339 58.200 -0.076 0.000 0.815 247 S CB 1.756 64.925 63.200 -0.053 0.000 1.119 247 S HN 0.628 nan 8.310 nan 0.000 0.470 248 T N -0.712 113.635 114.554 -0.344 0.000 3.040 248 T HA 0.315 4.664 4.350 -0.002 0.000 0.266 248 T C 0.189 174.759 174.700 -0.216 0.000 1.005 248 T CA -0.138 61.772 62.100 -0.317 0.000 0.906 248 T CB -0.282 68.358 68.868 -0.380 0.000 1.082 248 T HN 0.345 nan 8.240 nan 0.000 0.531 249 N N 2.435 121.023 118.700 -0.186 0.000 2.807 249 N HA 0.171 4.909 4.740 -0.002 0.000 0.259 249 N C 0.925 176.328 175.510 -0.178 0.000 1.149 249 N CA 0.072 53.043 53.050 -0.131 0.000 1.042 249 N CB 0.488 38.952 38.487 -0.038 0.000 1.367 249 N HN 0.240 nan 8.380 nan 0.000 0.516 250 T N 0.351 114.810 114.554 -0.158 0.000 2.699 250 T HA -0.155 4.193 4.350 -0.002 0.000 0.268 250 T C 1.619 176.245 174.700 -0.123 0.000 1.036 250 T CA 1.876 63.882 62.100 -0.156 0.000 1.147 250 T CB -0.154 68.646 68.868 -0.114 0.000 0.862 250 T HN 0.424 nan 8.240 nan 0.000 0.446 251 T N 1.914 116.422 114.554 -0.077 0.000 2.684 251 T HA -0.083 4.266 4.350 -0.002 0.000 0.267 251 T C 2.076 176.763 174.700 -0.021 0.000 1.036 251 T CA 0.947 63.023 62.100 -0.039 0.000 1.148 251 T CB -0.127 68.730 68.868 -0.018 0.000 0.863 251 T HN 0.255 nan 8.240 nan 0.000 0.436 252 K N 0.775 121.170 120.400 -0.008 0.000 2.155 252 K HA 0.062 4.381 4.320 -0.002 0.000 0.203 252 K C 2.313 178.938 176.600 0.042 0.000 1.052 252 K CA 0.557 56.898 56.287 0.090 0.000 0.948 252 K CB -0.615 32.011 32.500 0.210 0.000 0.728 252 K HN 0.249 nan 8.250 nan 0.000 0.448 253 V N 1.573 121.322 119.914 -0.276 0.000 2.307 253 V HA -0.228 3.890 4.120 -0.002 0.000 0.245 253 V C 2.164 178.192 176.094 -0.109 0.000 1.045 253 V CA 1.669 63.665 62.300 -0.506 0.000 1.024 253 V CB -0.318 31.098 31.823 -0.678 0.000 0.651 253 V HN 0.297 nan 8.190 nan 0.000 0.449 254 K N -0.045 120.311 120.400 -0.074 0.000 2.057 254 K HA -0.193 4.126 4.320 -0.002 0.000 0.207 254 K C 2.119 178.744 176.600 0.042 0.000 1.049 254 K CA 1.723 58.005 56.287 -0.010 0.000 0.931 254 K CB -0.213 32.272 32.500 -0.025 0.000 0.714 254 K HN 0.544 nan 8.250 nan 0.000 0.440 255 E N 0.001 120.236 120.200 0.058 0.000 2.153 255 E HA -0.197 4.152 4.350 -0.002 0.000 0.194 255 E C 1.764 178.423 176.600 0.098 0.000 0.988 255 E CA 0.913 57.354 56.400 0.069 0.000 0.811 255 E CB -0.148 29.597 29.700 0.074 0.000 0.746 255 E HN 0.258 nan 8.360 nan 0.000 0.466 256 F N 0.186 120.159 119.950 0.037 0.000 2.293 256 F HA -0.062 4.464 4.527 -0.002 0.000 0.300 256 F C 1.491 177.275 175.800 -0.027 0.000 1.086 256 F CA 1.610 59.638 58.000 0.047 0.000 1.375 256 F CB 0.344 39.472 39.000 0.214 0.000 1.045 256 F HN 0.098 nan 8.300 nan 0.000 0.516 257 G N 0.478 109.355 108.800 0.129 0.000 2.175 257 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.182 257 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.182 257 G C 0.126 175.116 174.900 0.150 0.000 1.003 257 G CA -0.065 45.067 45.100 0.053 0.000 0.666 257 G HN 0.285 nan 8.290 nan 0.000 0.506 258 I N 1.581 122.281 120.570 0.217 0.000 2.472 258 I HA 0.280 4.449 4.170 -0.002 0.000 0.290 258 I C 0.170 176.336 176.117 0.081 0.000 1.016 258 I CA -0.690 60.718 61.300 0.180 0.000 1.348 258 I CB 1.126 39.207 38.000 0.136 0.000 1.417 258 I HN 0.055 nan 8.210 nan 0.000 0.521 259 D N 8.843 129.299 120.400 0.093 0.000 2.371 259 D HA 0.073 4.712 4.640 -0.002 0.000 0.256 259 D C -1.475 174.813 176.300 -0.020 0.000 1.193 259 D CA -2.051 51.978 54.000 0.047 0.000 0.881 259 D CB 1.385 42.237 40.800 0.086 0.000 1.143 259 D HN 0.239 nan 8.370 nan 0.000 0.473 260 P HA -0.181 nan 4.420 nan 0.000 0.221 260 P C 0.891 178.103 177.300 -0.148 0.000 1.145 260 P CA 1.086 64.118 63.100 -0.113 0.000 0.795 260 P CB 0.311 31.956 31.700 -0.091 0.000 0.775 261 Q N -0.453 119.283 119.800 -0.107 0.000 2.291 261 Q HA -0.060 4.279 4.340 -0.002 0.000 0.206 261 Q C 0.704 176.542 176.000 -0.271 0.000 0.976 261 Q CA 0.755 56.477 55.803 -0.136 0.000 0.875 261 Q CB -0.403 28.308 28.738 -0.044 0.000 0.927 261 Q HN 0.369 nan 8.270 nan 0.000 0.450 262 N N 0.229 118.781 118.700 -0.248 0.000 2.451 262 N HA 0.149 4.888 4.740 -0.002 0.000 0.264 262 N C -0.798 174.428 175.510 -0.473 0.000 1.167 262 N CA 0.126 52.929 53.050 -0.412 0.000 0.898 262 N CB 0.491 38.925 38.487 -0.089 0.000 1.176 262 N HN 0.236 nan 8.380 nan 0.000 0.507 263 M N 0.826 120.101 119.600 -0.543 0.000 2.114 263 M HA 0.375 4.854 4.480 -0.002 0.000 0.332 263 M C -1.431 174.560 176.300 -0.514 0.000 1.014 263 M CA -0.632 54.435 55.300 -0.387 0.000 0.956 263 M CB 0.554 32.977 32.600 -0.296 0.000 1.551 263 M HN -0.135 nan 8.290 nan 0.000 0.427 264 F N 3.855 123.709 119.950 -0.160 0.000 2.371 264 F HA 0.362 4.888 4.527 -0.002 0.000 0.363 264 F C 0.430 176.174 175.800 -0.093 0.000 1.122 264 F CA -0.506 57.422 58.000 -0.120 0.000 1.129 264 F CB 0.653 39.577 39.000 -0.127 0.000 1.173 264 F HN 0.513 nan 8.300 nan 0.000 0.489 265 E N 3.800 123.958 120.200 -0.071 0.000 2.349 265 E HA 0.560 4.909 4.350 -0.002 0.000 0.262 265 E C -0.766 175.520 176.600 -0.523 0.000 1.088 265 E CA -0.483 55.724 56.400 -0.322 0.000 0.899 265 E CB 1.458 30.917 29.700 -0.401 0.000 1.044 265 E HN 0.526 nan 8.360 nan 0.000 0.420 266 F N -2.020 117.299 119.950 -1.053 0.000 2.923 266 F HA 0.640 5.165 4.527 -0.002 0.000 0.323 266 F C -1.288 173.624 175.800 -1.480 0.000 1.189 266 F CA -1.170 55.935 58.000 -1.492 0.000 0.930 266 F CB 1.182 39.832 39.000 -0.584 0.000 1.414 266 F HN 0.328 nan 8.300 nan 0.000 0.496 267 W N 0.841 121.900 121.300 -0.401 0.000 2.929 267 W HA 0.214 4.873 4.660 -0.002 0.000 0.345 267 W C 0.164 176.336 176.519 -0.578 0.000 1.151 267 W CA -0.246 56.659 57.345 -0.734 0.000 1.111 267 W CB 1.226 29.808 29.460 -1.464 0.000 1.449 267 W HN 0.736 nan 8.180 nan 0.000 0.572 268 D N -0.557 119.698 120.400 -0.242 0.000 2.350 268 D HA -0.170 4.468 4.640 -0.002 0.000 0.216 268 D C 1.300 177.638 176.300 0.063 0.000 0.968 268 D CA 0.957 54.920 54.000 -0.063 0.000 0.894 268 D CB -0.450 40.353 40.800 0.006 0.000 0.909 268 D HN 0.526 nan 8.370 nan 0.000 0.520 269 W N 0.434 121.861 121.300 0.212 0.000 3.353 269 W HA 0.399 5.058 4.660 -0.002 0.000 0.304 269 W C -0.627 176.009 176.519 0.194 0.000 1.273 269 W CA -0.678 56.749 57.345 0.136 0.000 1.773 269 W CB -0.307 29.182 29.460 0.048 0.000 1.095 269 W HN -0.258 nan 8.180 nan 0.000 0.676 270 V N 2.585 122.685 119.914 0.310 0.000 2.318 270 V HA 0.459 4.578 4.120 -0.002 0.000 0.271 270 V C 0.912 177.206 176.094 0.333 0.000 1.030 270 V CA -0.578 61.956 62.300 0.390 0.000 0.844 270 V CB 0.400 32.439 31.823 0.361 0.000 1.015 270 V HN 0.138 nan 8.190 nan 0.000 0.460 271 G N 3.153 112.185 108.800 0.386 0.000 2.442 271 G HA2 0.405 4.364 3.960 -0.002 0.000 0.249 271 G HA3 0.405 4.364 3.960 -0.002 0.000 0.249 271 G C 1.115 176.166 174.900 0.251 0.000 1.263 271 G CA 0.196 45.511 45.100 0.358 0.000 0.846 271 G HN 0.862 nan 8.290 nan 0.000 0.555 272 G N 1.574 110.451 108.800 0.129 0.000 2.440 272 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.218 272 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.218 272 G C 1.643 176.498 174.900 -0.075 0.000 1.154 272 G CA 0.877 45.987 45.100 0.016 0.000 0.767 272 G HN 0.773 nan 8.290 nan 0.000 0.552 273 R N -0.974 119.434 120.500 -0.153 0.000 2.328 273 R HA 0.169 4.508 4.340 -0.002 0.000 0.200 273 R C 0.287 176.213 176.300 -0.623 0.000 0.983 273 R CA 0.416 56.255 56.100 -0.436 0.000 1.062 273 R CB -0.281 29.691 30.300 -0.545 0.000 0.956 273 R HN 0.461 nan 8.270 nan 0.000 0.479 274 Y N 0.318 120.613 120.300 -0.009 0.000 2.738 274 Y HA 0.179 4.727 4.550 -0.002 0.000 0.249 274 Y C 1.295 177.314 175.900 0.197 0.000 1.153 274 Y CA -0.341 57.792 58.100 0.053 0.000 1.165 274 Y CB 1.328 39.702 38.460 -0.143 0.000 1.235 274 Y HN 0.206 nan 8.280 nan 0.000 0.559 275 S N -0.561 115.219 115.700 0.133 0.000 2.524 275 S HA -0.026 4.443 4.470 -0.002 0.000 0.215 275 S C 1.612 176.172 174.600 -0.067 0.000 0.986 275 S CA 0.068 58.302 58.200 0.057 0.000 0.911 275 S CB -0.501 62.625 63.200 -0.123 0.000 0.805 275 S HN 0.445 nan 8.310 nan 0.000 0.501 276 L N -1.587 119.485 121.223 -0.251 0.000 2.353 276 L HA 0.293 4.631 4.340 -0.002 0.000 0.220 276 L C 1.777 178.515 176.870 -0.219 0.000 1.133 276 L CA 0.898 55.527 54.840 -0.350 0.000 0.798 276 L CB -1.540 40.173 42.059 -0.577 0.000 0.922 276 L HN 0.363 nan 8.230 nan 0.000 0.445 277 W N 0.760 122.132 121.300 0.119 0.000 2.800 277 W HA 0.217 4.876 4.660 -0.002 0.000 0.249 277 W C 1.798 178.480 176.519 0.271 0.000 1.294 277 W CA 0.339 57.762 57.345 0.131 0.000 1.402 277 W CB -0.635 28.883 29.460 0.097 0.000 1.126 277 W HN 0.350 nan 8.180 nan 0.000 0.652 278 S N 0.235 116.164 115.700 0.382 0.000 2.590 278 S HA 0.657 5.125 4.470 -0.002 0.000 0.282 278 S C 1.627 176.330 174.600 0.173 0.000 1.136 278 S CA -0.110 58.277 58.200 0.312 0.000 1.030 278 S CB 0.540 63.839 63.200 0.165 0.000 1.195 278 S HN 0.020 nan 8.310 nan 0.000 0.506 279 A N 0.282 123.146 122.820 0.073 0.000 2.032 279 A HA -0.047 4.272 4.320 -0.002 0.000 0.221 279 A C 2.051 179.532 177.584 -0.171 0.000 1.165 279 A CA 1.390 53.418 52.037 -0.015 0.000 0.645 279 A CB -1.182 17.878 19.000 0.100 0.000 0.807 279 A HN 0.719 nan 8.150 nan 0.000 0.453 280 I N -0.062 120.332 120.570 -0.293 0.000 2.423 280 I HA -0.207 3.961 4.170 -0.002 0.000 0.254 280 I C 2.300 178.303 176.117 -0.190 0.000 1.151 280 I CA 1.486 62.603 61.300 -0.306 0.000 1.421 280 I CB -1.627 36.120 38.000 -0.423 0.000 1.079 280 I HN 0.382 nan 8.210 nan 0.000 0.431 281 G N 0.114 108.833 108.800 -0.136 0.000 3.026 281 G HA2 -0.042 3.916 3.960 -0.002 0.000 0.208 281 G HA3 -0.042 3.916 3.960 -0.002 0.000 0.208 281 G C 1.559 176.247 174.900 -0.354 0.000 1.169 281 G CA -0.184 44.836 45.100 -0.133 0.000 0.788 281 G HN 0.250 nan 8.290 nan 0.000 0.533 282 L N 2.135 123.146 121.223 -0.353 0.000 2.043 282 L HA -0.185 4.154 4.340 -0.002 0.000 0.212 282 L C 3.072 179.774 176.870 -0.280 0.000 1.075 282 L CA 2.625 57.221 54.840 -0.407 0.000 0.752 282 L CB -0.633 41.131 42.059 -0.492 0.000 0.891 282 L HN 0.333 nan 8.230 nan 0.000 0.432 283 S N -1.194 114.398 115.700 -0.181 0.000 2.399 283 S HA -0.187 4.282 4.470 -0.002 0.000 0.231 283 S C 2.050 176.624 174.600 -0.042 0.000 1.022 283 S CA 1.446 59.585 58.200 -0.101 0.000 0.983 283 S CB -0.977 62.188 63.200 -0.057 0.000 0.803 283 S HN 0.524 nan 8.310 nan 0.000 0.480 284 I N 2.406 122.941 120.570 -0.059 0.000 2.142 284 I HA -0.161 4.008 4.170 -0.002 0.000 0.240 284 I C 3.136 179.248 176.117 -0.007 0.000 1.078 284 I CA 1.279 62.586 61.300 0.010 0.000 1.343 284 I CB -0.787 37.250 38.000 0.061 0.000 1.046 284 I HN 0.422 nan 8.210 nan 0.000 0.405 285 A N 0.786 123.483 122.820 -0.204 0.000 1.940 285 A HA -0.177 4.141 4.320 -0.002 0.000 0.219 285 A C 2.316 179.885 177.584 -0.025 0.000 1.176 285 A CA 1.500 53.449 52.037 -0.148 0.000 0.631 285 A CB -0.890 17.905 19.000 -0.342 0.000 0.814 285 A HN 0.390 nan 8.150 nan 0.000 0.446 286 L N -1.805 119.384 121.223 -0.055 0.000 2.046 286 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 286 L C 2.692 179.582 176.870 0.034 0.000 1.077 286 L CA 1.770 56.587 54.840 -0.038 0.000 0.747 286 L CB -0.578 41.434 42.059 -0.078 0.000 0.896 286 L HN 0.615 nan 8.230 nan 0.000 0.432 287 H N -0.566 118.473 119.070 -0.050 0.000 2.333 287 H HA -0.096 4.458 4.556 -0.002 0.000 0.302 287 H C 1.829 177.155 175.328 -0.002 0.000 1.075 287 H CA 1.974 58.006 56.048 -0.027 0.000 1.348 287 H CB 0.497 30.252 29.762 -0.013 0.000 1.393 287 H HN 0.277 nan 8.280 nan 0.000 0.509 288 V N -2.290 117.633 119.914 0.015 0.000 3.578 288 V HA 0.455 4.573 4.120 -0.002 0.000 0.290 288 V C 0.643 176.754 176.094 0.027 0.000 1.376 288 V CA 0.380 62.669 62.300 -0.020 0.000 1.083 288 V CB 0.175 32.011 31.823 0.022 0.000 0.911 288 V HN 0.625 nan 8.190 nan 0.000 0.433 289 G N 0.005 108.831 108.800 0.044 0.000 2.705 289 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.686 289 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.686 289 G C -0.380 174.606 174.900 0.143 0.000 1.285 289 G CA -0.021 45.129 45.100 0.084 0.000 0.800 289 G HN 0.409 nan 8.290 nan 0.000 0.611 290 F N 0.919 120.902 119.950 0.054 0.000 2.171 290 F HA -0.021 4.505 4.527 -0.002 0.000 0.300 290 F C 2.298 178.196 175.800 0.164 0.000 1.090 290 F CA 2.421 60.491 58.000 0.117 0.000 1.293 290 F CB 0.067 39.121 39.000 0.090 0.000 1.013 290 F HN 0.534 nan 8.300 nan 0.000 0.486 291 D N 0.031 120.535 120.400 0.172 0.000 2.104 291 D HA -0.210 4.429 4.640 -0.002 0.000 0.194 291 D C 1.891 178.186 176.300 -0.008 0.000 0.994 291 D CA 1.690 55.739 54.000 0.082 0.000 0.830 291 D CB -0.658 40.201 40.800 0.097 0.000 0.959 291 D HN 0.426 nan 8.370 nan 0.000 0.452 292 N N -0.766 117.940 118.700 0.008 0.000 2.244 292 N HA -0.125 4.613 4.740 -0.002 0.000 0.183 292 N C 1.566 177.045 175.510 -0.051 0.000 1.016 292 N CA 0.241 53.269 53.050 -0.036 0.000 0.866 292 N CB -0.118 38.350 38.487 -0.032 0.000 0.980 292 N HN 0.034 nan 8.380 nan 0.000 0.430 293 F N 2.265 122.084 119.950 -0.218 0.000 2.134 293 F HA -0.116 4.410 4.527 -0.002 0.000 0.299 293 F C 2.079 177.706 175.800 -0.288 0.000 1.097 293 F CA 1.412 59.248 58.000 -0.273 0.000 1.264 293 F CB -0.117 38.649 39.000 -0.390 0.000 1.001 293 F HN 0.030 nan 8.300 nan 0.000 0.479 294 E N -0.589 119.397 120.200 -0.357 0.000 2.110 294 E HA -0.231 4.117 4.350 -0.002 0.000 0.193 294 E C 2.189 178.688 176.600 -0.167 0.000 0.988 294 E CA 1.076 57.298 56.400 -0.297 0.000 0.804 294 E CB -0.154 29.442 29.700 -0.173 0.000 0.745 294 E HN 0.468 nan 8.360 nan 0.000 0.458 295 Q N 0.377 120.108 119.800 -0.115 0.000 2.079 295 Q HA -0.150 4.189 4.340 -0.002 0.000 0.200 295 Q C 2.389 178.348 176.000 -0.067 0.000 0.974 295 Q CA 0.760 56.546 55.803 -0.028 0.000 0.840 295 Q CB -0.372 28.346 28.738 -0.032 0.000 0.898 295 Q HN 0.259 nan 8.270 nan 0.000 0.430 296 L N 0.649 121.780 121.223 -0.153 0.000 2.012 296 L HA -0.180 4.158 4.340 -0.002 0.000 0.210 296 L C 2.179 179.007 176.870 -0.070 0.000 1.073 296 L CA 1.510 56.267 54.840 -0.140 0.000 0.748 296 L CB -0.562 41.375 42.059 -0.203 0.000 0.891 296 L HN 0.140 nan 8.230 nan 0.000 0.431 297 L N -1.371 119.740 121.223 -0.186 0.000 2.046 297 L HA -0.199 4.139 4.340 -0.002 0.000 0.208 297 L C 2.718 179.520 176.870 -0.114 0.000 1.077 297 L CA 1.506 56.269 54.840 -0.130 0.000 0.747 297 L CB -0.917 41.013 42.059 -0.215 0.000 0.896 297 L HN 0.376 nan 8.230 nan 0.000 0.432 298 S N 0.125 115.778 115.700 -0.079 0.000 2.382 298 S HA -0.126 4.342 4.470 -0.002 0.000 0.228 298 S C 2.002 176.496 174.600 -0.176 0.000 1.027 298 S CA 1.350 59.575 58.200 0.041 0.000 0.991 298 S CB -0.377 62.944 63.200 0.203 0.000 0.823 298 S HN 0.522 nan 8.310 nan 0.000 0.469 299 G N 0.692 109.065 108.800 -0.711 0.000 2.418 299 G HA2 -0.019 3.939 3.960 -0.002 0.000 0.217 299 G HA3 -0.019 3.939 3.960 -0.002 0.000 0.217 299 G C 1.685 176.332 174.900 -0.421 0.000 1.158 299 G CA 0.883 45.189 45.100 -1.323 0.000 0.771 299 G HN 0.674 nan 8.290 nan 0.000 0.545 300 A N 0.362 123.029 122.820 -0.256 0.000 1.902 300 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 300 A C 2.131 179.667 177.584 -0.079 0.000 1.181 300 A CA 2.134 54.022 52.037 -0.248 0.000 0.623 300 A CB -0.794 17.728 19.000 -0.796 0.000 0.818 300 A HN 0.500 nan 8.150 nan 0.000 0.443 301 H N -2.150 116.837 119.070 -0.138 0.000 2.353 301 H HA -0.202 4.353 4.556 -0.002 0.000 0.300 301 H C 1.738 177.114 175.328 0.079 0.000 1.090 301 H CA 1.999 58.034 56.048 -0.021 0.000 1.327 301 H CB -0.492 29.269 29.762 -0.003 0.000 1.383 301 H HN 0.690 nan 8.280 nan 0.000 0.508 302 W N 0.149 121.406 121.300 -0.071 0.000 2.335 302 W HA -0.275 4.384 4.660 -0.002 0.000 0.311 302 W C 2.373 178.892 176.519 -0.000 0.000 1.213 302 W CA 2.015 59.345 57.345 -0.025 0.000 1.274 302 W CB -0.295 29.240 29.460 0.125 0.000 1.148 302 W HN 0.300 nan 8.180 nan 0.000 0.498 303 M N 0.914 120.719 119.600 0.341 0.000 2.229 303 M HA -0.147 4.332 4.480 -0.002 0.000 0.264 303 M C 1.353 177.787 176.300 0.223 0.000 1.063 303 M CA 1.990 57.476 55.300 0.310 0.000 1.114 303 M CB -0.773 32.016 32.600 0.315 0.000 1.387 303 M HN -0.130 nan 8.290 nan 0.000 0.420 304 D N -0.211 120.309 120.400 0.200 0.000 2.123 304 D HA -0.177 4.461 4.640 -0.002 0.000 0.196 304 D C 1.964 178.281 176.300 0.030 0.000 0.992 304 D CA 1.178 55.371 54.000 0.322 0.000 0.833 304 D CB -0.288 40.726 40.800 0.356 0.000 0.954 304 D HN 0.409 nan 8.370 nan 0.000 0.455 305 Q N -0.115 119.548 119.800 -0.229 0.000 2.079 305 Q HA -0.133 4.205 4.340 -0.002 0.000 0.200 305 Q C 2.125 177.901 176.000 -0.374 0.000 0.974 305 Q CA 0.889 56.459 55.803 -0.388 0.000 0.840 305 Q CB -0.945 27.493 28.738 -0.501 0.000 0.898 305 Q HN 0.602 nan 8.270 nan 0.000 0.430 306 H N -0.036 118.730 119.070 -0.507 0.000 2.319 306 H HA -0.171 4.384 4.556 -0.002 0.000 0.297 306 H C 1.818 177.063 175.328 -0.139 0.000 1.097 306 H CA 1.626 57.435 56.048 -0.398 0.000 1.285 306 H CB -0.239 29.271 29.762 -0.419 0.000 1.368 306 H HN 0.207 nan 8.280 nan 0.000 0.495 307 F N 1.883 121.739 119.950 -0.158 0.000 2.171 307 F HA -0.106 4.419 4.527 -0.002 0.000 0.300 307 F C 2.847 178.447 175.800 -0.333 0.000 1.090 307 F CA 1.553 59.440 58.000 -0.188 0.000 1.293 307 F CB -0.566 38.340 39.000 -0.157 0.000 1.013 307 F HN 0.044 nan 8.300 nan 0.000 0.486 308 R N -0.617 119.561 120.500 -0.537 0.000 2.090 308 R HA -0.077 4.262 4.340 -0.002 0.000 0.228 308 R C 1.928 177.906 176.300 -0.538 0.000 1.110 308 R CA 1.798 57.448 56.100 -0.750 0.000 0.973 308 R CB -0.287 29.495 30.300 -0.864 0.000 0.869 308 R HN 0.448 nan 8.270 nan 0.000 0.440 309 T N -3.557 110.735 114.554 -0.437 0.000 3.023 309 T HA 0.162 4.510 4.350 -0.002 0.000 0.253 309 T C 0.387 174.900 174.700 -0.312 0.000 1.038 309 T CA -0.246 61.646 62.100 -0.347 0.000 0.962 309 T CB 0.551 69.237 68.868 -0.303 0.000 1.018 309 T HN -0.111 nan 8.240 nan 0.000 0.521 310 T N 4.764 119.095 114.554 -0.372 0.000 2.771 310 T HA 0.458 4.807 4.350 -0.002 0.000 0.291 310 T C -2.713 171.841 174.700 -0.244 0.000 0.954 310 T CA -1.166 60.732 62.100 -0.336 0.000 1.045 310 T CB 1.184 69.713 68.868 -0.565 0.000 0.917 310 T HN 0.101 nan 8.240 nan 0.000 0.484 311 P HA 0.061 nan 4.420 nan 0.000 0.263 311 P C 1.075 178.303 177.300 -0.121 0.000 1.175 311 P CA 0.033 63.050 63.100 -0.138 0.000 0.761 311 P CB 0.422 32.056 31.700 -0.110 0.000 0.794 312 L N 2.632 123.791 121.223 -0.108 0.000 2.051 312 L HA -0.259 4.080 4.340 -0.002 0.000 0.214 312 L C 2.301 179.127 176.870 -0.074 0.000 1.076 312 L CA 1.796 56.587 54.840 -0.080 0.000 0.758 312 L CB -0.849 41.164 42.059 -0.077 0.000 0.890 312 L HN 0.536 nan 8.230 nan 0.000 0.433 313 E N -0.021 120.132 120.200 -0.079 0.000 2.401 313 E HA -0.206 4.143 4.350 -0.002 0.000 0.199 313 E C 0.935 177.505 176.600 -0.050 0.000 1.023 313 E CA 1.039 57.394 56.400 -0.074 0.000 0.859 313 E CB -0.090 29.563 29.700 -0.078 0.000 0.780 313 E HN 0.404 nan 8.360 nan 0.000 0.523 314 K N 0.666 121.042 120.400 -0.039 0.000 2.536 314 K HA 0.180 4.498 4.320 -0.002 0.000 0.203 314 K C -0.588 176.039 176.600 0.044 0.000 1.063 314 K CA -0.224 56.071 56.287 0.013 0.000 1.063 314 K CB 0.164 32.670 32.500 0.011 0.000 0.843 314 K HN 0.071 nan 8.250 nan 0.000 0.521 315 N N 0.679 119.382 118.700 0.005 0.000 2.462 315 N HA 0.189 4.927 4.740 -0.002 0.000 0.242 315 N C 1.047 176.660 175.510 0.171 0.000 1.010 315 N CA -0.075 52.999 53.050 0.040 0.000 0.939 315 N CB 1.082 39.560 38.487 -0.015 0.000 1.127 315 N HN 0.052 nan 8.380 nan 0.000 0.509 316 A N 5.915 128.982 122.820 0.411 0.000 1.869 316 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 316 A C -0.476 177.141 177.584 0.056 0.000 1.203 316 A CA 1.499 53.651 52.037 0.192 0.000 0.638 316 A CB -1.468 17.613 19.000 0.135 0.000 0.831 316 A HN 0.653 nan 8.150 nan 0.000 0.450 317 P HA -0.091 nan 4.420 nan 0.000 0.216 317 P C 1.657 178.921 177.300 -0.060 0.000 1.150 317 P CA 1.494 64.555 63.100 -0.065 0.000 0.837 317 P CB -0.314 31.292 31.700 -0.156 0.000 0.786 318 V N 0.055 119.980 119.914 0.018 0.000 2.295 318 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 318 V C 2.676 178.725 176.094 -0.075 0.000 1.049 318 V CA 1.601 63.905 62.300 0.007 0.000 1.024 318 V CB -1.293 30.567 31.823 0.062 0.000 0.648 318 V HN 0.035 nan 8.190 nan 0.000 0.447 319 L N -0.772 120.386 121.223 -0.108 0.000 2.046 319 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 319 L C 2.449 179.207 176.870 -0.187 0.000 1.077 319 L CA 1.460 56.167 54.840 -0.221 0.000 0.747 319 L CB -0.572 41.247 42.059 -0.400 0.000 0.896 319 L HN 0.313 nan 8.230 nan 0.000 0.432 320 L N -0.257 120.888 121.223 -0.131 0.000 2.046 320 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 320 L C 2.921 179.751 176.870 -0.067 0.000 1.077 320 L CA 1.244 56.038 54.840 -0.077 0.000 0.747 320 L CB -0.770 41.218 42.059 -0.117 0.000 0.896 320 L HN 0.245 nan 8.230 nan 0.000 0.432 321 A N 0.215 122.976 122.820 -0.099 0.000 1.877 321 A HA -0.178 4.141 4.320 -0.002 0.000 0.216 321 A C 2.258 179.773 177.584 -0.117 0.000 1.186 321 A CA 1.508 53.472 52.037 -0.122 0.000 0.620 321 A CB -0.764 18.145 19.000 -0.151 0.000 0.822 321 A HN 0.349 nan 8.150 nan 0.000 0.443 322 L N -0.752 120.401 121.223 -0.115 0.000 2.046 322 L HA -0.191 4.147 4.340 -0.002 0.000 0.208 322 L C 2.567 179.405 176.870 -0.053 0.000 1.077 322 L CA 1.058 55.836 54.840 -0.104 0.000 0.747 322 L CB -0.539 41.438 42.059 -0.136 0.000 0.896 322 L HN 0.374 nan 8.230 nan 0.000 0.432 323 L N -0.563 120.631 121.223 -0.048 0.000 2.083 323 L HA -0.154 4.184 4.340 -0.002 0.000 0.209 323 L C 2.655 179.607 176.870 0.137 0.000 1.083 323 L CA 1.437 56.286 54.840 0.016 0.000 0.752 323 L CB -1.079 41.041 42.059 0.103 0.000 0.899 323 L HN 0.307 nan 8.230 nan 0.000 0.433 324 G N 0.043 108.941 108.800 0.164 0.000 2.418 324 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.217 324 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.217 324 G C 1.526 176.578 174.900 0.253 0.000 1.158 324 G CA 0.386 45.631 45.100 0.241 0.000 0.771 324 G HN 0.140 nan 8.290 nan 0.000 0.545 325 I N 0.033 120.685 120.570 0.137 0.000 2.208 325 I HA -0.146 4.022 4.170 -0.002 0.000 0.245 325 I C 2.385 178.686 176.117 0.306 0.000 1.097 325 I CA 0.673 62.081 61.300 0.180 0.000 1.363 325 I CB -1.159 36.847 38.000 0.011 0.000 1.051 325 I HN 0.478 nan 8.210 nan 0.000 0.413 326 W N 1.219 122.528 121.300 0.015 0.000 2.317 326 W HA -0.333 4.326 4.660 -0.002 0.000 0.318 326 W C 2.585 179.171 176.519 0.111 0.000 1.227 326 W CA 1.577 58.907 57.345 -0.024 0.000 1.269 326 W CB -0.517 28.806 29.460 -0.228 0.000 1.155 326 W HN 0.099 nan 8.180 nan 0.000 0.484 327 Y N 0.411 120.903 120.300 0.319 0.000 2.242 327 Y HA -0.163 4.385 4.550 -0.002 0.000 0.291 327 Y C 2.478 178.503 175.900 0.209 0.000 1.137 327 Y CA 1.584 59.799 58.100 0.192 0.000 1.181 327 Y CB -1.148 37.402 38.460 0.150 0.000 0.989 327 Y HN -0.069 nan 8.280 nan 0.000 0.527 328 I N -0.223 120.579 120.570 0.387 0.000 2.235 328 I HA -0.251 3.917 4.170 -0.002 0.000 0.241 328 I C 1.365 177.641 176.117 0.264 0.000 1.085 328 I CA 1.591 63.089 61.300 0.329 0.000 1.378 328 I CB -0.322 37.930 38.000 0.421 0.000 1.076 328 I HN 0.146 nan 8.210 nan 0.000 0.415 329 N N -0.893 117.988 118.700 0.302 0.000 2.424 329 N HA -0.006 4.732 4.740 -0.002 0.000 0.178 329 N C 1.450 177.039 175.510 0.132 0.000 1.060 329 N CA 0.490 53.718 53.050 0.297 0.000 0.901 329 N CB 0.219 38.975 38.487 0.448 0.000 0.979 329 N HN 0.311 nan 8.380 nan 0.000 0.451 330 C N -1.118 118.132 119.300 -0.084 0.000 2.393 330 C HA 0.265 4.723 4.460 -0.002 0.000 0.332 330 C C 1.780 176.267 174.990 -0.840 0.000 1.423 330 C CA -0.220 58.400 59.018 -0.665 0.000 2.097 330 C CB -0.878 26.275 27.740 -0.977 0.000 2.274 330 C HN 0.334 nan 8.230 nan 0.000 0.570 331 F N 1.345 121.032 119.950 -0.439 0.000 2.615 331 F HA 0.246 4.772 4.527 -0.002 0.000 0.297 331 F C 2.050 177.850 175.800 -0.000 0.000 1.124 331 F CA 1.308 59.226 58.000 -0.136 0.000 1.451 331 F CB -0.427 38.597 39.000 0.041 0.000 1.103 331 F HN 0.418 nan 8.300 nan 0.000 0.569 332 G N 0.070 108.967 108.800 0.161 0.000 2.160 332 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.251 332 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.251 332 G C 0.003 174.997 174.900 0.157 0.000 1.008 332 G CA -0.081 45.102 45.100 0.138 0.000 0.724 332 G HN 0.297 nan 8.290 nan 0.000 0.514 333 C N 0.665 120.087 119.300 0.203 0.000 2.629 333 C HA 0.311 4.770 4.460 -0.002 0.000 0.410 333 C C 1.851 176.933 174.990 0.152 0.000 1.339 333 C CA -0.028 59.089 59.018 0.165 0.000 1.810 333 C CB 0.308 28.144 27.740 0.160 0.000 2.549 333 C HN 0.630 nan 8.230 nan 0.000 0.589 334 E N 0.686 120.953 120.200 0.111 0.000 2.208 334 E HA -0.074 4.274 4.350 -0.002 0.000 0.193 334 E C 1.163 177.843 176.600 0.132 0.000 0.988 334 E CA 0.971 57.426 56.400 0.092 0.000 0.828 334 E CB 0.242 29.968 29.700 0.042 0.000 0.763 334 E HN 0.898 nan 8.360 nan 0.000 0.478 335 T N -2.167 112.494 114.554 0.178 0.000 2.926 335 T HA 0.425 4.774 4.350 -0.002 0.000 0.289 335 T C -1.083 173.811 174.700 0.323 0.000 1.054 335 T CA -0.906 61.361 62.100 0.278 0.000 1.015 335 T CB 2.119 71.206 68.868 0.365 0.000 1.167 335 T HN 0.040 nan 8.240 nan 0.000 0.526 336 H N -0.024 119.178 119.070 0.220 0.000 3.018 336 H HA 0.654 5.208 4.556 -0.002 0.000 0.334 336 H C -0.749 174.507 175.328 -0.120 0.000 0.983 336 H CA -0.165 55.934 56.048 0.084 0.000 1.363 336 H CB 1.074 30.906 29.762 0.116 0.000 1.668 336 H HN 1.058 nan 8.280 nan 0.000 0.513 337 A N 5.782 128.173 122.820 -0.714 0.000 2.301 337 A HA 0.567 4.885 4.320 -0.002 0.000 0.298 337 A C -0.466 176.708 177.584 -0.683 0.000 1.185 337 A CA -0.660 50.780 52.037 -0.995 0.000 0.830 337 A CB 0.318 18.619 19.000 -1.165 0.000 1.112 337 A HN 0.766 nan 8.150 nan 0.000 0.508 338 M N 3.182 122.512 119.600 -0.451 0.000 2.125 338 M HA 0.391 4.869 4.480 -0.002 0.000 0.321 338 M C -1.227 175.006 176.300 -0.112 0.000 0.983 338 M CA 0.154 55.351 55.300 -0.171 0.000 0.934 338 M CB 1.234 33.813 32.600 -0.034 0.000 1.542 338 M HN 0.527 nan 8.290 nan 0.000 0.424 339 L N 5.763 126.933 121.223 -0.089 0.000 2.470 339 L HA 0.418 4.757 4.340 -0.002 0.000 0.253 339 L C -2.356 174.607 176.870 0.154 0.000 1.163 339 L CA -1.664 53.132 54.840 -0.075 0.000 0.932 339 L CB 0.777 42.591 42.059 -0.408 0.000 1.213 339 L HN 0.330 nan 8.230 nan 0.000 0.485 340 P HA 0.055 nan 4.420 nan 0.000 0.282 340 P C -0.913 176.555 177.300 0.280 0.000 1.262 340 P CA -0.153 63.109 63.100 0.270 0.000 0.773 340 P CB 0.651 32.438 31.700 0.145 0.000 0.879 341 Y N 2.681 123.084 120.300 0.171 0.000 2.735 341 Y HA 0.268 4.817 4.550 -0.002 0.000 0.354 341 Y C 0.659 176.618 175.900 0.099 0.000 1.288 341 Y CA 0.273 58.461 58.100 0.146 0.000 1.836 341 Y CB -0.233 38.358 38.460 0.217 0.000 1.920 341 Y HN 0.351 nan 8.280 nan 0.000 0.438 342 D N 1.074 121.559 120.400 0.143 0.000 2.484 342 D HA -0.007 4.631 4.640 -0.002 0.000 0.206 342 D C 0.299 176.660 176.300 0.102 0.000 1.322 342 D CA -0.129 53.954 54.000 0.140 0.000 0.913 342 D CB 1.353 42.267 40.800 0.191 0.000 1.559 342 D HN 0.263 nan 8.370 nan 0.000 0.565 343 Q N 2.679 122.490 119.800 0.018 0.000 2.167 343 Q HA -0.097 4.242 4.340 -0.002 0.000 0.202 343 Q C 1.153 177.199 176.000 0.076 0.000 0.970 343 Q CA 1.629 57.412 55.803 -0.034 0.000 0.855 343 Q CB -0.151 28.474 28.738 -0.187 0.000 0.911 343 Q HN 0.688 nan 8.270 nan 0.000 0.438 344 Y N -0.584 119.796 120.300 0.135 0.000 2.256 344 Y HA -0.135 4.413 4.550 -0.002 0.000 0.288 344 Y C 1.183 177.209 175.900 0.211 0.000 1.155 344 Y CA 0.417 58.623 58.100 0.176 0.000 1.203 344 Y CB 0.185 38.731 38.460 0.144 0.000 0.980 344 Y HN 0.063 nan 8.280 nan 0.000 0.530 345 L N 0.752 122.158 121.223 0.305 0.000 2.715 345 L HA -0.024 4.315 4.340 -0.002 0.000 0.238 345 L C 1.584 178.589 176.870 0.225 0.000 1.212 345 L CA 0.062 55.023 54.840 0.201 0.000 1.017 345 L CB -0.615 41.486 42.059 0.070 0.000 1.269 345 L HN 0.479 nan 8.230 nan 0.000 0.452 346 H N -1.881 117.264 119.070 0.125 0.000 2.518 346 H HA -0.020 4.535 4.556 -0.002 0.000 0.289 346 H C 1.554 176.950 175.328 0.112 0.000 1.051 346 H CA 0.544 56.652 56.048 0.099 0.000 1.280 346 H CB 0.111 29.909 29.762 0.061 0.000 1.380 346 H HN 0.056 nan 8.280 nan 0.000 0.566 347 R N -0.346 119.991 120.500 -0.272 0.000 2.546 347 R HA 0.097 4.436 4.340 -0.002 0.000 0.320 347 R C 0.584 176.886 176.300 0.004 0.000 1.021 347 R CA -0.254 55.721 56.100 -0.209 0.000 1.088 347 R CB -0.724 29.347 30.300 -0.382 0.000 1.278 347 R HN 0.358 nan 8.270 nan 0.000 0.557 348 F N 1.658 121.583 119.950 -0.041 0.000 2.128 348 F HA -0.059 4.466 4.527 -0.002 0.000 0.295 348 F C 2.108 177.985 175.800 0.128 0.000 1.100 348 F CA 1.526 59.550 58.000 0.040 0.000 1.260 348 F CB -0.003 39.047 39.000 0.084 0.000 1.009 348 F HN 0.095 nan 8.300 nan 0.000 0.476 349 A N 0.332 123.267 122.820 0.192 0.000 1.902 349 A HA -0.070 4.248 4.320 -0.002 0.000 0.217 349 A C 2.388 179.989 177.584 0.028 0.000 1.181 349 A CA 1.748 53.836 52.037 0.085 0.000 0.623 349 A CB -1.559 17.494 19.000 0.089 0.000 0.818 349 A HN 0.473 nan 8.150 nan 0.000 0.443 350 A N -1.473 121.357 122.820 0.017 0.000 1.933 350 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 350 A C 2.128 179.655 177.584 -0.095 0.000 1.175 350 A CA 1.713 53.735 52.037 -0.025 0.000 0.628 350 A CB -0.817 18.165 19.000 -0.030 0.000 0.814 350 A HN 0.758 nan 8.150 nan 0.000 0.444 351 Y N -0.715 119.416 120.300 -0.281 0.000 2.145 351 Y HA -0.200 4.348 4.550 -0.002 0.000 0.286 351 Y C 1.815 177.379 175.900 -0.560 0.000 1.145 351 Y CA 1.930 59.749 58.100 -0.469 0.000 1.148 351 Y CB -0.458 37.616 38.460 -0.642 0.000 0.981 351 Y HN 0.279 nan 8.280 nan 0.000 0.507 352 F N 0.385 120.155 119.950 -0.301 0.000 2.604 352 F HA -0.129 4.397 4.527 -0.002 0.000 0.298 352 F C 2.346 177.995 175.800 -0.252 0.000 1.131 352 F CA 0.873 58.661 58.000 -0.354 0.000 1.457 352 F CB -0.231 38.539 39.000 -0.383 0.000 1.095 352 F HN 0.150 nan 8.300 nan 0.000 0.574 353 Q N -0.067 119.685 119.800 -0.079 0.000 2.084 353 Q HA -0.281 4.057 4.340 -0.002 0.000 0.202 353 Q C 2.224 178.147 176.000 -0.127 0.000 0.978 353 Q CA 1.728 57.497 55.803 -0.056 0.000 0.844 353 Q CB -0.197 28.517 28.738 -0.038 0.000 0.898 353 Q HN 0.532 nan 8.270 nan 0.000 0.426 354 Q N -0.538 119.105 119.800 -0.262 0.000 2.033 354 Q HA -0.100 4.239 4.340 -0.002 0.000 0.196 354 Q C 2.063 177.858 176.000 -0.343 0.000 0.970 354 Q CA 1.243 56.866 55.803 -0.300 0.000 0.828 354 Q CB -0.208 28.302 28.738 -0.381 0.000 0.895 354 Q HN 0.406 nan 8.270 nan 0.000 0.440 355 G N 0.956 109.440 108.800 -0.527 0.000 2.476 355 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.218 355 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.218 355 G C 1.218 176.041 174.900 -0.127 0.000 1.164 355 G CA 1.225 46.042 45.100 -0.472 0.000 0.768 355 G HN 0.413 nan 8.290 nan 0.000 0.560 356 D N 0.089 120.496 120.400 0.012 0.000 2.146 356 D HA 0.025 4.664 4.640 -0.002 0.000 0.209 356 D C 2.784 179.111 176.300 0.045 0.000 0.973 356 D CA 0.637 54.687 54.000 0.084 0.000 0.860 356 D CB -0.184 40.688 40.800 0.119 0.000 1.015 356 D HN 0.287 nan 8.370 nan 0.000 0.465 357 M N 0.346 119.953 119.600 0.012 0.000 2.175 357 M HA -0.080 4.399 4.480 -0.002 0.000 0.264 357 M C 2.181 178.471 176.300 -0.016 0.000 1.063 357 M CA 1.142 56.446 55.300 0.007 0.000 1.119 357 M CB -0.185 32.414 32.600 -0.001 0.000 1.377 357 M HN 0.016 nan 8.290 nan 0.000 0.415 358 E N -0.201 119.965 120.200 -0.056 0.000 2.274 358 E HA -0.092 4.256 4.350 -0.002 0.000 0.194 358 E C 1.730 178.307 176.600 -0.039 0.000 0.996 358 E CA 0.771 57.135 56.400 -0.059 0.000 0.840 358 E CB 0.287 29.927 29.700 -0.100 0.000 0.772 358 E HN 0.366 nan 8.360 nan 0.000 0.491 359 S N 0.692 116.373 115.700 -0.032 0.000 2.348 359 S HA -0.002 4.466 4.470 -0.002 0.000 0.219 359 S C 1.299 175.907 174.600 0.013 0.000 1.033 359 S CA 0.792 58.980 58.200 -0.020 0.000 0.974 359 S CB 0.048 63.255 63.200 0.010 0.000 0.868 359 S HN 0.274 nan 8.310 nan 0.000 0.459 360 N N 0.641 119.383 118.700 0.070 0.000 2.205 360 N HA 0.181 4.919 4.740 -0.002 0.000 0.201 360 N C 0.442 175.981 175.510 0.048 0.000 1.128 360 N CA 0.030 53.160 53.050 0.134 0.000 0.867 360 N CB 0.442 39.120 38.487 0.317 0.000 0.996 360 N HN 0.286 nan 8.380 nan 0.000 0.503 361 G N 1.123 109.937 108.800 0.023 0.000 3.008 361 G HA2 0.146 4.104 3.960 -0.002 0.000 0.272 361 G HA3 0.146 4.104 3.960 -0.002 0.000 0.272 361 G C 0.190 175.106 174.900 0.026 0.000 0.764 361 G CA 0.008 45.104 45.100 -0.006 0.000 2.029 361 G HN -0.123 nan 8.290 nan 0.000 0.587 362 K N 0.379 120.799 120.400 0.033 0.000 2.480 362 K HA 0.347 4.666 4.320 -0.002 0.000 0.258 362 K C -0.513 176.178 176.600 0.152 0.000 0.990 362 K CA -0.971 55.388 56.287 0.120 0.000 0.857 362 K CB 2.024 34.588 32.500 0.107 0.000 1.384 362 K HN 0.448 nan 8.250 nan 0.000 0.446 363 Y N -1.451 118.829 120.300 -0.034 0.000 2.729 363 Y HA 0.404 4.953 4.550 -0.002 0.000 0.266 363 Y C -0.316 175.559 175.900 -0.041 0.000 1.064 363 Y CA -0.555 57.499 58.100 -0.076 0.000 1.251 363 Y CB 0.828 39.239 38.460 -0.081 0.000 1.379 363 Y HN 0.154 nan 8.280 nan 0.000 0.569 364 I N 3.418 123.793 120.570 -0.324 0.000 2.378 364 I HA 0.283 4.452 4.170 -0.002 0.000 0.291 364 I C 0.561 176.659 176.117 -0.033 0.000 0.992 364 I CA -0.672 60.456 61.300 -0.288 0.000 1.154 364 I CB 1.489 39.293 38.000 -0.327 0.000 1.315 364 I HN 0.325 nan 8.210 nan 0.000 0.448 365 T N 1.982 116.531 114.554 -0.008 0.000 2.824 365 T HA 0.247 4.596 4.350 -0.002 0.000 0.277 365 T C 1.186 175.944 174.700 0.098 0.000 0.975 365 T CA -0.567 61.582 62.100 0.081 0.000 0.966 365 T CB 1.502 70.405 68.868 0.059 0.000 1.054 365 T HN 0.649 nan 8.240 nan 0.000 0.533 366 K N 0.250 120.686 120.400 0.060 0.000 2.113 366 K HA -0.160 4.159 4.320 -0.002 0.000 0.208 366 K C 2.208 178.698 176.600 -0.183 0.000 1.047 366 K CA 1.809 57.952 56.287 -0.241 0.000 0.928 366 K CB -0.506 31.736 32.500 -0.430 0.000 0.716 366 K HN 0.733 nan 8.250 nan 0.000 0.446 367 S N -1.559 114.089 115.700 -0.087 0.000 2.603 367 S HA 0.135 4.603 4.470 -0.002 0.000 0.220 367 S C 1.250 175.828 174.600 -0.038 0.000 0.967 367 S CA 0.446 58.607 58.200 -0.064 0.000 0.920 367 S CB 0.413 63.587 63.200 -0.043 0.000 0.773 367 S HN 0.554 nan 8.310 nan 0.000 0.529 368 G N 0.247 109.032 108.800 -0.025 0.000 2.175 368 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.244 368 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.244 368 G C 0.154 175.018 174.900 -0.060 0.000 0.982 368 G CA 0.109 45.188 45.100 -0.035 0.000 0.641 368 G HN 0.595 nan 8.290 nan 0.000 0.527 369 T N 1.507 116.032 114.554 -0.049 0.000 2.869 369 T HA 0.454 4.803 4.350 -0.002 0.000 0.295 369 T C 0.704 175.352 174.700 -0.085 0.000 0.987 369 T CA -0.260 61.810 62.100 -0.051 0.000 1.109 369 T CB 1.350 70.205 68.868 -0.021 0.000 0.932 369 T HN 0.485 nan 8.240 nan 0.000 0.518 370 R N 2.517 122.957 120.500 -0.099 0.000 2.590 370 R HA 0.240 4.579 4.340 -0.002 0.000 0.274 370 R C 0.379 176.620 176.300 -0.098 0.000 1.061 370 R CA -0.493 55.529 56.100 -0.130 0.000 1.081 370 R CB 0.315 30.581 30.300 -0.056 0.000 0.984 370 R HN 0.581 nan 8.270 nan 0.000 0.448 371 V N 1.446 121.270 119.914 -0.151 0.000 2.999 371 V HA 0.075 4.193 4.120 -0.002 0.000 0.307 371 V C 0.252 176.203 176.094 -0.239 0.000 1.084 371 V CA -0.104 62.015 62.300 -0.302 0.000 1.155 371 V CB 1.198 32.660 31.823 -0.601 0.000 0.975 371 V HN 0.979 nan 8.190 nan 0.000 0.490 372 D N 1.232 121.495 120.400 -0.228 0.000 2.788 372 D HA 0.255 4.893 4.640 -0.002 0.000 0.289 372 D C -0.096 176.213 176.300 0.015 0.000 1.340 372 D CA -0.027 53.937 54.000 -0.061 0.000 0.831 372 D CB -0.491 40.332 40.800 0.038 0.000 1.103 372 D HN 1.056 nan 8.370 nan 0.000 0.476 373 H N -3.624 115.437 119.070 -0.014 0.000 2.948 373 H HA 0.502 5.057 4.556 -0.002 0.000 0.315 373 H C -0.621 174.642 175.328 -0.108 0.000 1.360 373 H CA -1.018 55.016 56.048 -0.024 0.000 1.125 373 H CB 0.428 30.174 29.762 -0.026 0.000 1.844 373 H HN -0.284 nan 8.280 nan 0.000 0.529 374 Q N 0.585 120.414 119.800 0.047 0.000 2.394 374 Q HA 0.316 4.654 4.340 -0.002 0.000 0.248 374 Q C 0.248 175.977 176.000 -0.451 0.000 0.992 374 Q CA 0.621 56.346 55.803 -0.131 0.000 0.888 374 Q CB 1.630 30.347 28.738 -0.035 0.000 1.257 374 Q HN 0.978 nan 8.270 nan 0.000 0.462 375 T N -2.797 111.346 114.554 -0.685 0.000 2.628 375 T HA 0.555 4.903 4.350 -0.002 0.000 0.223 375 T C 0.560 174.613 174.700 -1.079 0.000 0.959 375 T CA -0.264 60.973 62.100 -1.437 0.000 1.113 375 T CB -0.329 68.047 68.868 -0.821 0.000 2.140 375 T HN 0.581 nan 8.240 nan 0.000 0.516 376 G N 2.984 111.396 108.800 -0.647 0.000 2.474 376 G HA2 0.466 4.424 3.960 -0.002 0.000 0.233 376 G HA3 0.466 4.424 3.960 -0.002 0.000 0.233 376 G C -2.217 172.675 174.900 -0.015 0.000 1.278 376 G CA -0.680 44.357 45.100 -0.104 0.000 0.861 376 G HN 0.703 nan 8.290 nan 0.000 0.567 377 P HA 0.371 nan 4.420 nan 0.000 0.280 377 P C -0.313 177.066 177.300 0.131 0.000 1.272 377 P CA -0.776 62.407 63.100 0.138 0.000 0.819 377 P CB 1.587 33.423 31.700 0.227 0.000 1.122 378 I N 0.855 121.506 120.570 0.135 0.000 2.363 378 I HA 0.094 4.262 4.170 -0.002 0.000 0.292 378 I C 0.323 176.600 176.117 0.266 0.000 1.075 378 I CA -0.404 60.978 61.300 0.138 0.000 1.333 378 I CB 0.653 38.694 38.000 0.069 0.000 1.415 378 I HN -0.018 nan 8.210 nan 0.000 0.502 379 V N 7.732 127.785 119.914 0.230 0.000 2.509 379 V HA 0.454 4.572 4.120 -0.002 0.000 0.284 379 V C -0.274 175.995 176.094 0.291 0.000 1.047 379 V CA -0.250 62.199 62.300 0.248 0.000 0.952 379 V CB 1.101 33.024 31.823 0.166 0.000 0.988 379 V HN 0.810 nan 8.190 nan 0.000 0.469 380 W N 2.816 124.104 121.300 -0.019 0.000 3.005 380 W HA 0.824 5.483 4.660 -0.002 0.000 0.343 380 W C -0.312 176.165 176.519 -0.070 0.000 1.243 380 W CA -0.593 56.713 57.345 -0.066 0.000 1.186 380 W CB 1.220 30.601 29.460 -0.131 0.000 1.453 380 W HN 1.049 nan 8.180 nan 0.000 0.575 381 G N 0.782 109.557 108.800 -0.042 0.000 2.350 381 G HA2 0.357 4.316 3.960 -0.002 0.000 0.304 381 G HA3 0.357 4.316 3.960 -0.002 0.000 0.304 381 G C -2.013 172.980 174.900 0.155 0.000 1.421 381 G CA -0.885 44.123 45.100 -0.153 0.000 0.934 381 G HN 0.533 nan 8.290 nan 0.000 0.632 382 E N -0.063 120.313 120.200 0.292 0.000 2.393 382 E HA 0.574 4.923 4.350 -0.002 0.000 0.273 382 E C -2.592 174.080 176.600 0.121 0.000 0.918 382 E CA -1.442 55.103 56.400 0.242 0.000 0.773 382 E CB 2.967 32.855 29.700 0.313 0.000 1.275 382 E HN 0.392 nan 8.360 nan 0.000 0.451 383 P HA 0.116 nan 4.420 nan 0.000 0.271 383 P C 0.051 177.202 177.300 -0.249 0.000 1.218 383 P CA -0.171 62.909 63.100 -0.033 0.000 0.780 383 P CB 0.542 32.259 31.700 0.029 0.000 0.901 384 G N 0.584 109.034 108.800 -0.583 0.000 2.444 384 G HA2 0.328 4.287 3.960 -0.002 0.000 0.268 384 G HA3 0.328 4.287 3.960 -0.002 0.000 0.268 384 G C 1.005 175.497 174.900 -0.680 0.000 1.203 384 G CA -0.346 44.050 45.100 -1.174 0.000 0.835 384 G HN 0.537 nan 8.290 nan 0.000 0.543 385 T N -0.609 113.687 114.554 -0.429 0.000 3.129 385 T HA -0.021 4.328 4.350 -0.002 0.000 0.251 385 T C 1.693 176.154 174.700 -0.398 0.000 1.117 385 T CA 0.096 61.914 62.100 -0.470 0.000 1.034 385 T CB -0.094 68.655 68.868 -0.199 0.000 0.968 385 T HN 0.351 nan 8.240 nan 0.000 0.526 386 N N 2.709 121.255 118.700 -0.257 0.000 2.036 386 N HA -0.070 4.668 4.740 -0.002 0.000 0.195 386 N C 2.197 177.536 175.510 -0.285 0.000 1.037 386 N CA 1.850 54.803 53.050 -0.161 0.000 0.855 386 N CB -1.153 37.287 38.487 -0.078 0.000 1.033 386 N HN 0.599 nan 8.380 nan 0.000 0.423 387 G N 0.593 109.164 108.800 -0.383 0.000 2.422 387 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.218 387 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.218 387 G C 1.394 175.568 174.900 -1.211 0.000 1.140 387 G CA 0.649 45.328 45.100 -0.702 0.000 0.775 387 G HN 0.408 nan 8.290 nan 0.000 0.545 388 Q N -0.317 118.689 119.800 -1.323 0.000 2.135 388 Q HA -0.182 4.157 4.340 -0.002 0.000 0.204 388 Q C 1.714 177.067 176.000 -1.077 0.000 0.981 388 Q CA 1.203 55.829 55.803 -1.961 0.000 0.856 388 Q CB -0.118 27.780 28.738 -1.400 0.000 0.902 388 Q HN 0.578 nan 8.270 nan 0.000 0.425 389 H N -1.454 117.325 119.070 -0.486 0.000 2.526 389 H HA 0.249 4.804 4.556 -0.002 0.000 0.274 389 H C 0.907 176.129 175.328 -0.178 0.000 0.999 389 H CA 0.665 56.563 56.048 -0.251 0.000 1.157 389 H CB 0.565 30.221 29.762 -0.177 0.000 1.407 389 H HN 0.379 nan 8.280 nan 0.000 0.568 390 A N 0.537 123.241 122.820 -0.193 0.000 1.963 390 A HA 0.109 4.428 4.320 -0.002 0.000 0.211 390 A C 1.245 178.887 177.584 0.097 0.000 1.380 390 A CA 0.380 52.396 52.037 -0.036 0.000 0.690 390 A CB -0.287 18.722 19.000 0.015 0.000 1.060 390 A HN 0.244 nan 8.150 nan 0.000 0.498 391 F N -3.960 116.135 119.950 0.241 0.000 2.746 391 F HA 0.471 4.997 4.527 -0.002 0.000 0.320 391 F C 1.079 177.130 175.800 0.418 0.000 1.097 391 F CA -0.921 57.261 58.000 0.304 0.000 1.195 391 F CB -0.171 39.036 39.000 0.344 0.000 1.056 391 F HN 0.074 nan 8.300 nan 0.000 0.562 392 Y N 1.678 122.045 120.300 0.113 0.000 2.421 392 Y HA -0.146 4.403 4.550 -0.002 0.000 0.292 392 Y C 2.665 178.781 175.900 0.359 0.000 1.136 392 Y CA 1.241 59.496 58.100 0.258 0.000 1.255 392 Y CB -0.917 37.666 38.460 0.205 0.000 0.991 392 Y HN 0.319 nan 8.280 nan 0.000 0.552 393 Q N 0.769 120.821 119.800 0.419 0.000 2.096 393 Q HA -0.240 4.099 4.340 -0.002 0.000 0.208 393 Q C 2.191 178.355 176.000 0.272 0.000 0.993 393 Q CA 2.151 58.139 55.803 0.309 0.000 0.862 393 Q CB -0.831 28.029 28.738 0.203 0.000 0.915 393 Q HN 0.613 nan 8.270 nan 0.000 0.416 394 L N -0.790 120.592 121.223 0.265 0.000 2.109 394 L HA -0.002 4.337 4.340 -0.002 0.000 0.207 394 L C 2.121 179.097 176.870 0.177 0.000 1.086 394 L CA 0.978 55.932 54.840 0.191 0.000 0.760 394 L CB -0.127 42.036 42.059 0.173 0.000 0.910 394 L HN 0.355 nan 8.230 nan 0.000 0.437 395 I N -0.983 119.713 120.570 0.210 0.000 2.315 395 I HA -0.275 3.894 4.170 -0.002 0.000 0.248 395 I C 2.315 178.430 176.117 -0.003 0.000 1.117 395 I CA 0.914 62.255 61.300 0.068 0.000 1.404 395 I CB -0.588 37.379 38.000 -0.055 0.000 1.071 395 I HN 0.359 nan 8.210 nan 0.000 0.419 396 H N 0.399 119.564 119.070 0.158 0.000 2.403 396 H HA 0.051 4.606 4.556 -0.002 0.000 0.298 396 H C 1.210 176.587 175.328 0.082 0.000 1.059 396 H CA 1.094 57.255 56.048 0.189 0.000 1.363 396 H CB 0.322 30.291 29.762 0.345 0.000 1.410 396 H HN 0.451 nan 8.280 nan 0.000 0.528 397 Q N 0.032 119.921 119.800 0.148 0.000 2.086 397 Q HA 0.217 4.556 4.340 -0.002 0.000 0.220 397 Q C 0.661 176.675 176.000 0.022 0.000 0.792 397 Q CA -0.322 55.485 55.803 0.007 0.000 1.062 397 Q CB 1.933 30.602 28.738 -0.115 0.000 1.198 397 Q HN 0.216 nan 8.270 nan 0.000 0.466 398 G N 0.324 109.157 108.800 0.055 0.000 2.509 398 G HA2 0.195 4.153 3.960 -0.002 0.000 0.269 398 G HA3 0.195 4.153 3.960 -0.002 0.000 0.269 398 G C 0.630 175.548 174.900 0.030 0.000 1.416 398 G CA 0.062 45.187 45.100 0.042 0.000 1.052 398 G HN 0.165 nan 8.290 nan 0.000 0.542 399 T N -2.580 111.989 114.554 0.025 0.000 3.174 399 T HA 0.415 4.763 4.350 -0.002 0.000 0.269 399 T C 0.220 174.938 174.700 0.029 0.000 1.017 399 T CA -0.266 61.849 62.100 0.024 0.000 0.899 399 T CB 0.141 69.019 68.868 0.017 0.000 1.077 399 T HN 0.175 nan 8.240 nan 0.000 0.552 400 K N 1.465 121.883 120.400 0.030 0.000 2.221 400 K HA 0.583 4.902 4.320 -0.002 0.000 0.258 400 K C -0.710 175.909 176.600 0.032 0.000 0.944 400 K CA -0.641 55.665 56.287 0.033 0.000 0.823 400 K CB 2.020 34.535 32.500 0.024 0.000 1.113 400 K HN 0.228 nan 8.250 nan 0.000 0.431 401 M N 4.553 124.172 119.600 0.031 0.000 2.146 401 M HA 0.407 4.885 4.480 -0.002 0.000 0.357 401 M C -1.209 175.079 176.300 -0.021 0.000 1.261 401 M CA -0.196 55.096 55.300 -0.013 0.000 1.106 401 M CB 0.322 32.912 32.600 -0.018 0.000 1.612 401 M HN 0.572 nan 8.290 nan 0.000 0.470 402 I N 7.597 128.132 120.570 -0.058 0.000 2.542 402 I HA 0.339 4.508 4.170 -0.002 0.000 0.278 402 I C -2.296 173.737 176.117 -0.140 0.000 1.069 402 I CA -1.866 59.420 61.300 -0.023 0.000 1.100 402 I CB 1.499 39.554 38.000 0.092 0.000 1.204 402 I HN 0.475 nan 8.210 nan 0.000 0.470 403 P HA 0.067 nan 4.420 nan 0.000 0.264 403 P C -0.883 176.277 177.300 -0.233 0.000 1.193 403 P CA -0.022 62.920 63.100 -0.263 0.000 0.763 403 P CB 0.419 32.007 31.700 -0.186 0.000 0.810 404 C N 2.983 122.186 119.300 -0.162 0.000 2.441 404 C HA 0.362 4.821 4.460 -0.002 0.000 0.318 404 C C -0.454 174.547 174.990 0.019 0.000 1.222 404 C CA -0.445 58.462 59.018 -0.186 0.000 1.474 404 C CB 1.483 29.186 27.740 -0.061 0.000 2.125 404 C HN 0.494 nan 8.230 nan 0.000 0.479 405 D N 1.946 122.319 120.400 -0.045 0.000 2.329 405 D HA 0.457 5.096 4.640 -0.002 0.000 0.232 405 D C -0.740 175.687 176.300 0.212 0.000 1.088 405 D CA 0.068 54.195 54.000 0.211 0.000 0.835 405 D CB 0.665 41.664 40.800 0.332 0.000 1.078 405 D HN 0.268 nan 8.370 nan 0.000 0.495 406 F N 2.219 122.255 119.950 0.143 0.000 2.415 406 F HA 0.417 4.943 4.527 -0.002 0.000 0.348 406 F C -0.076 176.017 175.800 0.488 0.000 1.119 406 F CA -0.689 57.437 58.000 0.210 0.000 1.069 406 F CB 0.853 39.733 39.000 -0.200 0.000 1.124 406 F HN 0.049 nan 8.300 nan 0.000 0.472 407 L N 5.076 126.713 121.223 0.690 0.000 2.354 407 L HA 0.734 5.073 4.340 -0.002 0.000 0.264 407 L C -0.823 176.187 176.870 0.233 0.000 1.008 407 L CA -0.630 54.528 54.840 0.530 0.000 0.819 407 L CB 2.357 44.708 42.059 0.486 0.000 1.339 407 L HN 0.566 nan 8.230 nan 0.000 0.420 408 I N 1.875 122.245 120.570 -0.333 0.000 2.771 408 I HA 0.425 4.593 4.170 -0.002 0.000 0.291 408 I C -2.830 172.602 176.117 -1.143 0.000 1.527 408 I CA -1.455 59.483 61.300 -0.605 0.000 1.024 408 I CB 3.284 40.726 38.000 -0.931 0.000 1.388 408 I HN 0.410 nan 8.210 nan 0.000 0.447 409 P HA 0.177 nan 4.420 nan 0.000 0.284 409 P C 0.474 177.664 177.300 -0.183 0.000 1.253 409 P CA -0.191 62.592 63.100 -0.529 0.000 0.800 409 P CB 1.957 33.648 31.700 -0.015 0.000 0.961 410 V N 2.270 122.097 119.914 -0.145 0.000 2.358 410 V HA -0.174 3.945 4.120 -0.002 0.000 0.246 410 V C 1.285 177.449 176.094 0.117 0.000 1.047 410 V CA 1.806 64.096 62.300 -0.016 0.000 1.035 410 V CB -0.896 30.905 31.823 -0.036 0.000 0.658 410 V HN 0.589 nan 8.190 nan 0.000 0.452 411 Q N 0.011 119.827 119.800 0.026 0.000 2.290 411 Q HA 0.370 4.708 4.340 -0.002 0.000 0.259 411 Q C -0.077 175.808 176.000 -0.192 0.000 0.941 411 Q CA -0.111 55.660 55.803 -0.053 0.000 0.912 411 Q CB 1.815 30.545 28.738 -0.014 0.000 1.244 411 Q HN 0.360 nan 8.270 nan 0.000 0.441 412 T N 1.032 115.316 114.554 -0.450 0.000 2.913 412 T HA 0.055 4.404 4.350 -0.002 0.000 0.287 412 T C 1.011 175.591 174.700 -0.199 0.000 1.008 412 T CA -0.380 61.449 62.100 -0.452 0.000 1.067 412 T CB 0.848 69.295 68.868 -0.702 0.000 0.996 412 T HN 0.512 nan 8.240 nan 0.000 0.513 413 Q N 1.525 121.251 119.800 -0.123 0.000 2.435 413 Q HA 0.010 4.349 4.340 -0.002 0.000 0.207 413 Q C -0.051 175.645 176.000 -0.507 0.000 0.956 413 Q CA 0.954 56.609 55.803 -0.246 0.000 0.917 413 Q CB 0.127 28.772 28.738 -0.155 0.000 0.997 413 Q HN 0.638 nan 8.270 nan 0.000 0.497 414 H N 0.194 119.229 119.070 -0.059 0.000 2.488 414 H HA 0.221 4.775 4.556 -0.002 0.000 0.237 414 H C -2.174 173.099 175.328 -0.092 0.000 1.395 414 H CA -1.791 54.213 56.048 -0.073 0.000 1.491 414 H CB 1.109 30.820 29.762 -0.084 0.000 1.567 414 H HN 0.006 nan 8.280 nan 0.000 0.508 415 P HA 0.082 nan 4.420 nan 0.000 0.220 415 P C 0.887 178.199 177.300 0.020 0.000 1.778 415 P CA -0.175 62.923 63.100 -0.002 0.000 0.912 415 P CB -0.830 30.857 31.700 -0.021 0.000 1.861 416 I N -3.529 117.047 120.570 0.010 0.000 3.004 416 I HA 0.280 4.449 4.170 -0.002 0.000 0.287 416 I C 0.694 176.844 176.117 0.055 0.000 1.144 416 I CA -0.741 60.556 61.300 -0.005 0.000 1.353 416 I CB 0.176 38.115 38.000 -0.102 0.000 1.417 416 I HN -0.114 nan 8.210 nan 0.000 0.602 417 R N 1.816 122.353 120.500 0.061 0.000 3.516 417 R HA -0.203 4.136 4.340 -0.002 0.000 0.271 417 R C 0.027 176.374 176.300 0.078 0.000 1.098 417 R CA 1.005 57.162 56.100 0.095 0.000 0.732 417 R CB -2.082 28.336 30.300 0.198 0.000 1.152 417 R HN 0.937 nan 8.270 nan 0.000 0.455 418 K N -1.328 119.103 120.400 0.052 0.000 3.035 418 K HA -0.284 4.035 4.320 -0.002 0.000 0.262 418 K C 0.822 177.455 176.600 0.055 0.000 1.024 418 K CA 1.108 57.420 56.287 0.042 0.000 0.748 418 K CB -1.665 30.854 32.500 0.031 0.000 1.247 418 K HN 0.880 nan 8.250 nan 0.000 0.482 419 G N -0.215 108.631 108.800 0.077 0.000 2.159 419 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.256 419 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.256 419 G C 0.575 175.549 174.900 0.125 0.000 0.977 419 G CA 0.364 45.525 45.100 0.103 0.000 0.652 419 G HN 0.284 nan 8.290 nan 0.000 0.531 420 L N 0.447 121.744 121.223 0.123 0.000 2.046 420 L HA 0.069 4.407 4.340 -0.002 0.000 0.208 420 L C 2.486 179.412 176.870 0.093 0.000 1.077 420 L CA 2.869 57.760 54.840 0.085 0.000 0.747 420 L CB -0.660 41.434 42.059 0.059 0.000 0.896 420 L HN 0.499 nan 8.230 nan 0.000 0.432 421 H N -2.099 117.005 119.070 0.056 0.000 2.321 421 H HA -0.182 4.373 4.556 -0.002 0.000 0.300 421 H C 2.057 177.447 175.328 0.103 0.000 1.087 421 H CA 1.816 57.902 56.048 0.065 0.000 1.319 421 H CB 0.013 29.810 29.762 0.059 0.000 1.379 421 H HN 0.485 nan 8.280 nan 0.000 0.501 422 H N 1.176 120.333 119.070 0.146 0.000 2.428 422 H HA -0.033 4.522 4.556 -0.002 0.000 0.296 422 H C 2.371 177.728 175.328 0.049 0.000 1.062 422 H CA 1.127 57.223 56.048 0.080 0.000 1.350 422 H CB 0.171 29.964 29.762 0.052 0.000 1.403 422 H HN 0.102 nan 8.280 nan 0.000 0.533 423 K N 0.334 120.768 120.400 0.057 0.000 2.032 423 K HA -0.132 4.186 4.320 -0.002 0.000 0.209 423 K C 2.034 178.611 176.600 -0.038 0.000 1.048 423 K CA 1.848 58.127 56.287 -0.015 0.000 0.927 423 K CB -0.221 32.285 32.500 0.010 0.000 0.712 423 K HN 0.339 nan 8.250 nan 0.000 0.441 424 I N 1.060 121.622 120.570 -0.012 0.000 2.315 424 I HA -0.272 3.896 4.170 -0.002 0.000 0.248 424 I C 2.384 178.512 176.117 0.019 0.000 1.117 424 I CA 0.421 61.717 61.300 -0.008 0.000 1.404 424 I CB -0.178 37.807 38.000 -0.025 0.000 1.071 424 I HN 0.165 nan 8.210 nan 0.000 0.419 425 L N 0.670 121.906 121.223 0.022 0.000 2.012 425 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 425 L C 2.316 179.202 176.870 0.027 0.000 1.073 425 L CA 1.901 56.785 54.840 0.073 0.000 0.748 425 L CB -0.458 41.637 42.059 0.060 0.000 0.891 425 L HN 0.125 nan 8.230 nan 0.000 0.431 426 L N -0.936 120.191 121.223 -0.159 0.000 2.046 426 L HA -0.187 4.151 4.340 -0.002 0.000 0.208 426 L C 2.635 179.496 176.870 -0.014 0.000 1.077 426 L CA 1.227 55.975 54.840 -0.153 0.000 0.747 426 L CB -0.831 41.081 42.059 -0.245 0.000 0.896 426 L HN 0.363 nan 8.230 nan 0.000 0.432 427 A N -0.115 122.691 122.820 -0.022 0.000 1.933 427 A HA -0.213 4.105 4.320 -0.002 0.000 0.218 427 A C 2.107 179.692 177.584 0.001 0.000 1.175 427 A CA 1.854 53.882 52.037 -0.016 0.000 0.628 427 A CB -0.583 18.405 19.000 -0.021 0.000 0.814 427 A HN 0.479 nan 8.150 nan 0.000 0.444 428 N N -1.283 117.449 118.700 0.053 0.000 2.171 428 N HA -0.125 4.614 4.740 -0.002 0.000 0.184 428 N C 1.627 177.146 175.510 0.015 0.000 1.021 428 N CA 1.483 54.589 53.050 0.093 0.000 0.854 428 N CB -0.376 38.236 38.487 0.209 0.000 0.994 428 N HN 0.548 nan 8.380 nan 0.000 0.426 429 F N 2.381 122.158 119.950 -0.287 0.000 2.091 429 F HA -0.183 4.342 4.527 -0.002 0.000 0.299 429 F C 2.109 177.669 175.800 -0.399 0.000 1.103 429 F CA 1.356 58.968 58.000 -0.647 0.000 1.228 429 F CB -0.332 38.333 39.000 -0.560 0.000 0.984 429 F HN -0.073 nan 8.300 nan 0.000 0.477 430 L N -0.202 120.927 121.223 -0.157 0.000 2.044 430 L HA -0.108 4.231 4.340 -0.002 0.000 0.205 430 L C 2.841 179.543 176.870 -0.282 0.000 1.075 430 L CA 1.076 55.777 54.840 -0.231 0.000 0.747 430 L CB -1.214 40.806 42.059 -0.065 0.000 0.903 430 L HN 0.231 nan 8.230 nan 0.000 0.435 431 A N -0.802 121.909 122.820 -0.183 0.000 1.933 431 A HA -0.194 4.124 4.320 -0.002 0.000 0.218 431 A C 2.274 179.763 177.584 -0.159 0.000 1.175 431 A CA 1.193 53.140 52.037 -0.150 0.000 0.628 431 A CB -0.324 18.624 19.000 -0.086 0.000 0.814 431 A HN 0.380 nan 8.150 nan 0.000 0.444 432 Q N -0.333 119.369 119.800 -0.163 0.000 2.079 432 Q HA -0.141 4.198 4.340 -0.002 0.000 0.200 432 Q C 2.431 178.245 176.000 -0.309 0.000 0.974 432 Q CA 2.259 58.021 55.803 -0.068 0.000 0.840 432 Q CB -0.980 27.880 28.738 0.202 0.000 0.898 432 Q HN 0.876 nan 8.270 nan 0.000 0.430 433 T N -1.761 112.387 114.554 -0.676 0.000 2.904 433 T HA -0.099 4.250 4.350 -0.002 0.000 0.267 433 T C 1.710 176.190 174.700 -0.366 0.000 1.059 433 T CA 1.227 62.931 62.100 -0.661 0.000 1.137 433 T CB -0.042 68.319 68.868 -0.844 0.000 0.879 433 T HN 0.320 nan 8.240 nan 0.000 0.467 434 E N 1.511 121.518 120.200 -0.323 0.000 2.051 434 E HA -0.113 4.235 4.350 -0.002 0.000 0.192 434 E C 2.462 178.957 176.600 -0.175 0.000 0.991 434 E CA 1.122 57.373 56.400 -0.249 0.000 0.799 434 E CB -0.452 29.112 29.700 -0.227 0.000 0.748 434 E HN 0.643 nan 8.360 nan 0.000 0.449 435 A N 1.055 123.798 122.820 -0.128 0.000 1.902 435 A HA -0.138 4.180 4.320 -0.002 0.000 0.217 435 A C 2.228 179.835 177.584 0.039 0.000 1.181 435 A CA 1.072 53.069 52.037 -0.065 0.000 0.623 435 A CB -0.666 18.309 19.000 -0.042 0.000 0.818 435 A HN 0.310 nan 8.150 nan 0.000 0.443 436 L N -1.108 120.136 121.223 0.035 0.000 2.083 436 L HA -0.202 4.136 4.340 -0.002 0.000 0.209 436 L C 2.866 179.728 176.870 -0.015 0.000 1.083 436 L CA 1.536 56.367 54.840 -0.014 0.000 0.752 436 L CB -0.386 41.577 42.059 -0.160 0.000 0.899 436 L HN 0.501 nan 8.230 nan 0.000 0.433 437 M N -0.506 119.056 119.600 -0.063 0.000 2.098 437 M HA -0.128 4.350 4.480 -0.002 0.000 0.262 437 M C 2.435 178.729 176.300 -0.011 0.000 1.072 437 M CA 1.731 57.007 55.300 -0.040 0.000 1.133 437 M CB -0.464 32.070 32.600 -0.109 0.000 1.344 437 M HN 0.150 nan 8.290 nan 0.000 0.414 438 R N 0.272 120.745 120.500 -0.045 0.000 2.075 438 R HA 0.120 4.459 4.340 -0.002 0.000 0.226 438 R C 1.356 177.664 176.300 0.014 0.000 1.114 438 R CA 0.880 56.962 56.100 -0.031 0.000 0.972 438 R CB -0.993 29.260 30.300 -0.079 0.000 0.869 438 R HN 0.617 nan 8.270 nan 0.000 0.437 439 G N 1.614 110.430 108.800 0.028 0.000 2.641 439 G HA2 -0.334 3.624 3.960 -0.002 0.000 0.254 439 G HA3 -0.334 3.624 3.960 -0.002 0.000 0.254 439 G C -0.571 174.352 174.900 0.038 0.000 1.315 439 G CA 0.254 45.416 45.100 0.103 0.000 0.907 439 G HN 0.331 nan 8.290 nan 0.000 0.572 440 K N -0.377 120.106 120.400 0.139 0.000 2.619 440 K HA 0.547 4.866 4.320 -0.002 0.000 0.251 440 K C 0.410 177.090 176.600 0.134 0.000 0.987 440 K CA 0.054 56.400 56.287 0.099 0.000 0.844 440 K CB 1.132 33.684 32.500 0.087 0.000 1.237 440 K HN 1.239 nan 8.250 nan 0.000 0.447 441 S N 2.121 117.870 115.700 0.081 0.000 2.614 441 S HA 0.102 4.570 4.470 -0.002 0.000 0.265 441 S C 1.131 175.771 174.600 0.065 0.000 1.303 441 S CA -0.192 58.050 58.200 0.070 0.000 1.000 441 S CB 1.226 64.456 63.200 0.049 0.000 0.935 441 S HN 0.598 nan 8.310 nan 0.000 0.551 442 T N 1.445 116.030 114.554 0.051 0.000 2.665 442 T HA -0.127 4.221 4.350 -0.002 0.000 0.268 442 T C 1.663 176.384 174.700 0.037 0.000 1.035 442 T CA 1.826 63.950 62.100 0.040 0.000 1.151 442 T CB -0.501 68.383 68.868 0.027 0.000 0.862 442 T HN 0.638 nan 8.240 nan 0.000 0.438 443 E N 0.968 121.187 120.200 0.032 0.000 2.110 443 E HA -0.087 4.261 4.350 -0.002 0.000 0.193 443 E C 2.285 178.901 176.600 0.027 0.000 0.988 443 E CA 1.029 57.444 56.400 0.026 0.000 0.804 443 E CB -0.245 29.468 29.700 0.022 0.000 0.745 443 E HN 0.624 nan 8.360 nan 0.000 0.458 444 E N 0.473 120.691 120.200 0.031 0.000 2.072 444 E HA -0.113 4.236 4.350 -0.002 0.000 0.191 444 E C 1.988 178.608 176.600 0.033 0.000 0.985 444 E CA 1.038 57.453 56.400 0.026 0.000 0.801 444 E CB -0.078 29.636 29.700 0.023 0.000 0.750 444 E HN 0.199 nan 8.360 nan 0.000 0.452 445 A N 1.413 124.264 122.820 0.050 0.000 1.930 445 A HA -0.185 4.133 4.320 -0.002 0.000 0.217 445 A C 2.078 179.689 177.584 0.045 0.000 1.175 445 A CA 1.348 53.422 52.037 0.060 0.000 0.627 445 A CB -0.402 18.650 19.000 0.086 0.000 0.815 445 A HN 0.083 nan 8.150 nan 0.000 0.443 446 R N 0.126 120.648 120.500 0.037 0.000 2.073 446 R HA -0.141 4.198 4.340 -0.002 0.000 0.234 446 R C 2.006 178.320 176.300 0.023 0.000 1.134 446 R CA 1.801 57.918 56.100 0.029 0.000 0.952 446 R CB -0.302 30.013 30.300 0.025 0.000 0.850 446 R HN 0.485 nan 8.270 nan 0.000 0.433 447 K N 0.393 120.805 120.400 0.020 0.000 2.074 447 K HA -0.194 4.125 4.320 -0.002 0.000 0.209 447 K C 2.085 178.693 176.600 0.014 0.000 1.048 447 K CA 2.063 58.358 56.287 0.014 0.000 0.926 447 K CB -0.112 32.394 32.500 0.011 0.000 0.713 447 K HN 0.403 nan 8.250 nan 0.000 0.444 448 E N 0.450 120.660 120.200 0.017 0.000 2.051 448 E HA -0.175 4.173 4.350 -0.002 0.000 0.192 448 E C 1.953 178.563 176.600 0.017 0.000 0.991 448 E CA 0.790 57.200 56.400 0.015 0.000 0.799 448 E CB 0.018 29.730 29.700 0.020 0.000 0.748 448 E HN 0.062 nan 8.360 nan 0.000 0.449 449 L N 1.455 122.692 121.223 0.024 0.000 2.046 449 L HA -0.221 4.118 4.340 -0.002 0.000 0.208 449 L C 2.324 179.204 176.870 0.017 0.000 1.077 449 L CA 1.672 56.526 54.840 0.023 0.000 0.747 449 L CB -1.089 40.988 42.059 0.029 0.000 0.896 449 L HN 0.182 nan 8.230 nan 0.000 0.432 450 Q N -0.850 118.959 119.800 0.015 0.000 2.050 450 Q HA -0.164 4.175 4.340 -0.002 0.000 0.202 450 Q C 2.263 178.268 176.000 0.009 0.000 0.980 450 Q CA 1.750 57.560 55.803 0.011 0.000 0.840 450 Q CB -0.442 28.302 28.738 0.010 0.000 0.898 450 Q HN 0.525 nan 8.270 nan 0.000 0.424 451 A N 1.348 124.173 122.820 0.008 0.000 1.972 451 A HA -0.035 4.284 4.320 -0.002 0.000 0.219 451 A C 2.209 179.796 177.584 0.004 0.000 1.169 451 A CA 1.541 53.581 52.037 0.005 0.000 0.635 451 A CB -0.475 18.526 19.000 0.003 0.000 0.810 451 A HN 0.373 nan 8.150 nan 0.000 0.446 452 A N -1.736 121.088 122.820 0.007 0.000 2.238 452 A HA 0.406 4.725 4.320 -0.002 0.000 0.208 452 A C 1.733 179.320 177.584 0.005 0.000 1.177 452 A CA 1.159 53.200 52.037 0.006 0.000 0.804 452 A CB -0.968 18.037 19.000 0.008 0.000 0.823 452 A HN 1.890 nan 8.150 nan 0.000 0.482 453 G N -0.434 108.369 108.800 0.006 0.000 2.137 453 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.237 453 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.237 453 G C 0.019 174.923 174.900 0.006 0.000 1.002 453 G CA 0.201 45.304 45.100 0.005 0.000 0.702 453 G HN 0.398 nan 8.290 nan 0.000 0.515 454 K N 1.350 121.756 120.400 0.009 0.000 2.401 454 K HA 0.375 4.694 4.320 -0.002 0.000 0.278 454 K C 1.280 177.886 176.600 0.010 0.000 1.018 454 K CA 0.492 56.785 56.287 0.010 0.000 0.981 454 K CB 1.097 33.605 32.500 0.014 0.000 0.933 454 K HN 0.714 nan 8.250 nan 0.000 0.477 455 S N 2.272 117.977 115.700 0.009 0.000 2.584 455 S HA 0.104 4.573 4.470 -0.002 0.000 0.270 455 S C -1.691 172.916 174.600 0.011 0.000 1.346 455 S CA -1.001 57.204 58.200 0.008 0.000 1.018 455 S CB 0.664 63.868 63.200 0.007 0.000 0.899 455 S HN 0.280 nan 8.310 nan 0.000 0.542 456 P HA -0.119 nan 4.420 nan 0.000 0.216 456 P C 1.532 178.841 177.300 0.014 0.000 1.153 456 P CA 1.178 64.285 63.100 0.012 0.000 0.858 456 P CB 0.047 31.753 31.700 0.010 0.000 0.789 457 E N -0.409 119.798 120.200 0.012 0.000 2.031 457 E HA -0.185 4.163 4.350 -0.002 0.000 0.193 457 E C 1.671 178.282 176.600 0.017 0.000 0.994 457 E CA 1.323 57.731 56.400 0.014 0.000 0.800 457 E CB -0.647 29.060 29.700 0.011 0.000 0.752 457 E HN 0.237 nan 8.360 nan 0.000 0.447 458 D N 0.872 121.281 120.400 0.015 0.000 2.144 458 D HA -0.144 4.495 4.640 -0.002 0.000 0.199 458 D C 2.094 178.408 176.300 0.023 0.000 0.984 458 D CA 0.456 54.466 54.000 0.016 0.000 0.834 458 D CB -0.325 40.482 40.800 0.011 0.000 0.955 458 D HN 0.108 nan 8.370 nan 0.000 0.465 459 L N 0.907 122.144 121.223 0.023 0.000 1.994 459 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 459 L C 2.100 178.991 176.870 0.035 0.000 1.071 459 L CA 1.501 56.358 54.840 0.028 0.000 0.745 459 L CB -0.066 42.006 42.059 0.022 0.000 0.892 459 L HN -0.119 nan 8.230 nan 0.000 0.431 460 E N -0.201 120.017 120.200 0.030 0.000 2.153 460 E HA -0.216 4.132 4.350 -0.002 0.000 0.194 460 E C 2.270 178.896 176.600 0.044 0.000 0.988 460 E CA 0.730 57.149 56.400 0.031 0.000 0.811 460 E CB -0.312 29.401 29.700 0.023 0.000 0.746 460 E HN 0.420 nan 8.360 nan 0.000 0.466 461 R N 0.278 120.807 120.500 0.049 0.000 2.075 461 R HA -0.079 4.260 4.340 -0.002 0.000 0.232 461 R C 2.208 178.584 176.300 0.127 0.000 1.126 461 R CA 0.724 56.866 56.100 0.070 0.000 0.963 461 R CB -0.329 29.999 30.300 0.046 0.000 0.858 461 R HN 0.153 nan 8.270 nan 0.000 0.435 462 L N 0.798 122.083 121.223 0.104 0.000 2.307 462 L HA -0.016 4.323 4.340 -0.002 0.000 0.211 462 L C 2.031 179.001 176.870 0.166 0.000 1.099 462 L CA 0.823 55.746 54.840 0.139 0.000 0.816 462 L CB -0.525 41.571 42.059 0.062 0.000 0.952 462 L HN 0.054 nan 8.230 nan 0.000 0.455 463 L N 1.452 122.734 121.223 0.099 0.000 1.991 463 L HA -0.169 4.170 4.340 -0.002 0.000 0.221 463 L C -0.588 176.310 176.870 0.046 0.000 1.079 463 L CA 2.579 57.459 54.840 0.067 0.000 0.778 463 L CB -1.902 40.182 42.059 0.042 0.000 0.893 463 L HN 0.233 nan 8.230 nan 0.000 0.437 464 P HA -0.187 nan 4.420 nan 0.000 0.218 464 P C 1.223 178.433 177.300 -0.150 0.000 1.149 464 P CA 1.738 64.775 63.100 -0.104 0.000 0.817 464 P CB -0.513 31.073 31.700 -0.191 0.000 0.785 465 H N -0.070 118.986 119.070 -0.024 0.000 2.524 465 H HA 0.079 4.633 4.556 -0.002 0.000 0.282 465 H C 1.450 176.735 175.328 -0.071 0.000 1.016 465 H CA 0.813 56.831 56.048 -0.049 0.000 1.270 465 H CB 0.122 29.866 29.762 -0.030 0.000 1.394 465 H HN 0.232 nan 8.280 nan 0.000 0.568 466 K N 1.035 121.487 120.400 0.088 0.000 2.404 466 K HA 0.148 4.467 4.320 -0.002 0.000 0.194 466 K C 0.372 177.047 176.600 0.125 0.000 1.023 466 K CA 0.014 56.364 56.287 0.105 0.000 1.094 466 K CB 0.963 33.540 32.500 0.128 0.000 0.841 466 K HN -0.030 nan 8.250 nan 0.000 0.523 467 V N 2.164 122.094 119.914 0.028 0.000 2.546 467 V HA 0.191 4.309 4.120 -0.002 0.000 0.284 467 V C -0.272 175.815 176.094 -0.012 0.000 1.050 467 V CA -0.342 62.006 62.300 0.079 0.000 0.981 467 V CB 0.384 32.224 31.823 0.029 0.000 0.990 467 V HN -0.029 nan 8.190 nan 0.000 0.474 468 F N 2.669 122.641 119.950 0.036 0.000 2.402 468 F HA 0.417 4.943 4.527 -0.002 0.000 0.355 468 F C 1.258 177.088 175.800 0.052 0.000 1.123 468 F CA -0.640 57.394 58.000 0.056 0.000 1.021 468 F CB 1.498 40.535 39.000 0.062 0.000 1.160 468 F HN 0.562 nan 8.300 nan 0.000 0.451 469 E N 2.195 122.494 120.200 0.166 0.000 2.274 469 E HA 0.105 4.454 4.350 -0.002 0.000 0.194 469 E C 1.623 178.303 176.600 0.133 0.000 0.996 469 E CA 0.541 57.013 56.400 0.119 0.000 0.840 469 E CB 0.026 29.770 29.700 0.073 0.000 0.772 469 E HN 0.951 nan 8.360 nan 0.000 0.491 470 G N 1.899 110.804 108.800 0.176 0.000 2.564 470 G HA2 -0.447 3.512 3.960 -0.002 0.000 0.273 470 G HA3 -0.447 3.512 3.960 -0.002 0.000 0.273 470 G C 0.245 175.199 174.900 0.090 0.000 1.242 470 G CA 0.120 45.303 45.100 0.137 0.000 0.951 470 G HN 0.345 nan 8.290 nan 0.000 0.564 471 N N -1.068 117.678 118.700 0.076 0.000 2.714 471 N HA -0.185 4.554 4.740 -0.002 0.000 0.250 471 N C 0.244 175.777 175.510 0.038 0.000 1.117 471 N CA 1.887 54.981 53.050 0.074 0.000 0.719 471 N CB -0.660 37.881 38.487 0.091 0.000 1.081 471 N HN 0.849 nan 8.380 nan 0.000 0.557 472 R N 0.750 121.257 120.500 0.010 0.000 2.198 472 R HA 0.368 4.706 4.340 -0.002 0.000 0.339 472 R C -2.140 174.123 176.300 -0.062 0.000 1.020 472 R CA -1.423 54.650 56.100 -0.046 0.000 0.864 472 R CB 1.109 31.373 30.300 -0.060 0.000 1.105 472 R HN 0.190 nan 8.270 nan 0.000 0.463 473 P HA 0.111 nan 4.420 nan 0.000 0.278 473 P C -0.834 176.439 177.300 -0.045 0.000 1.238 473 P CA -0.297 62.782 63.100 -0.035 0.000 0.794 473 P CB 1.693 33.378 31.700 -0.025 0.000 0.955 474 T N -0.959 113.613 114.554 0.030 0.000 2.883 474 T HA 0.450 4.798 4.350 -0.002 0.000 0.301 474 T C -0.651 174.136 174.700 0.144 0.000 1.158 474 T CA -0.964 61.174 62.100 0.064 0.000 1.007 474 T CB 0.917 69.754 68.868 -0.051 0.000 1.186 474 T HN 0.301 nan 8.240 nan 0.000 0.499 475 N N 0.296 119.125 118.700 0.215 0.000 2.430 475 N HA 0.601 5.339 4.740 -0.002 0.000 0.292 475 N C -1.001 174.657 175.510 0.247 0.000 1.051 475 N CA -0.781 52.427 53.050 0.264 0.000 0.917 475 N CB 1.562 40.243 38.487 0.322 0.000 1.164 475 N HN 0.530 nan 8.380 nan 0.000 0.484 476 S N 1.782 117.620 115.700 0.231 0.000 2.456 476 S HA 0.472 4.941 4.470 -0.002 0.000 0.316 476 S C -0.479 174.352 174.600 0.385 0.000 1.089 476 S CA -0.527 57.843 58.200 0.284 0.000 1.101 476 S CB 0.433 63.720 63.200 0.146 0.000 0.995 476 S HN 0.363 nan 8.310 nan 0.000 0.468 477 I N 3.722 124.571 120.570 0.465 0.000 2.390 477 I HA 0.387 4.556 4.170 -0.002 0.000 0.283 477 I C -0.877 175.444 176.117 0.341 0.000 1.016 477 I CA -0.587 60.964 61.300 0.418 0.000 1.151 477 I CB 1.386 39.657 38.000 0.450 0.000 1.293 477 I HN 0.247 nan 8.210 nan 0.000 0.458 478 V N 7.196 127.239 119.914 0.214 0.000 2.495 478 V HA 0.552 4.671 4.120 -0.002 0.000 0.298 478 V C -0.482 175.626 176.094 0.024 0.000 1.031 478 V CA -0.653 61.588 62.300 -0.098 0.000 0.871 478 V CB 1.393 33.185 31.823 -0.052 0.000 0.988 478 V HN 0.507 nan 8.190 nan 0.000 0.432 479 F N 0.298 120.276 119.950 0.046 0.000 2.588 479 F HA 0.608 5.133 4.527 -0.002 0.000 0.314 479 F C 1.178 177.008 175.800 0.050 0.000 1.069 479 F CA -0.854 57.182 58.000 0.060 0.000 0.931 479 F CB 1.112 40.146 39.000 0.057 0.000 1.260 479 F HN 0.295 nan 8.300 nan 0.000 0.465 480 T N -0.507 114.181 114.554 0.222 0.000 2.635 480 T HA -0.152 4.197 4.350 -0.002 0.000 0.267 480 T C 0.281 175.058 174.700 0.128 0.000 1.040 480 T CA 1.782 63.960 62.100 0.129 0.000 1.156 480 T CB -0.194 68.756 68.868 0.136 0.000 0.863 480 T HN 0.622 nan 8.240 nan 0.000 0.430 481 K N -0.253 120.285 120.400 0.229 0.000 2.572 481 K HA 0.377 4.696 4.320 -0.002 0.000 0.263 481 K C -2.094 174.682 176.600 0.294 0.000 0.932 481 K CA -0.745 55.667 56.287 0.209 0.000 0.838 481 K CB 1.431 34.008 32.500 0.128 0.000 1.366 481 K HN -0.062 nan 8.250 nan 0.000 0.425 482 L N 4.317 125.714 121.223 0.289 0.000 2.387 482 L HA 0.242 4.580 4.340 -0.002 0.000 0.267 482 L C -0.295 176.645 176.870 0.118 0.000 1.197 482 L CA 0.350 55.324 54.840 0.223 0.000 1.070 482 L CB -0.163 42.058 42.059 0.270 0.000 1.349 482 L HN 0.694 nan 8.230 nan 0.000 0.422 483 T N 0.698 115.283 114.554 0.051 0.000 2.897 483 T HA 0.484 4.832 4.350 -0.002 0.000 0.278 483 T C -1.774 172.791 174.700 -0.224 0.000 0.981 483 T CA -1.772 60.260 62.100 -0.113 0.000 0.973 483 T CB 0.973 69.827 68.868 -0.023 0.000 1.092 483 T HN 0.155 nan 8.240 nan 0.000 0.543 484 P HA -0.055 nan 4.420 nan 0.000 0.216 484 P C 1.252 178.488 177.300 -0.107 0.000 1.153 484 P CA 0.861 63.794 63.100 -0.279 0.000 0.858 484 P CB -0.143 31.363 31.700 -0.324 0.000 0.789 485 F N -0.503 119.332 119.950 -0.192 0.000 2.102 485 F HA -0.211 4.315 4.527 -0.002 0.000 0.298 485 F C 2.241 177.985 175.800 -0.094 0.000 1.105 485 F CA 1.544 59.464 58.000 -0.133 0.000 1.239 485 F CB -0.484 38.410 39.000 -0.177 0.000 0.991 485 F HN -0.199 nan 8.300 nan 0.000 0.474 486 M N 0.041 119.730 119.600 0.147 0.000 2.175 486 M HA -0.075 4.403 4.480 -0.002 0.000 0.264 486 M C 1.879 178.094 176.300 -0.141 0.000 1.063 486 M CA 1.442 56.753 55.300 0.018 0.000 1.119 486 M CB -0.758 31.861 32.600 0.033 0.000 1.377 486 M HN 0.312 nan 8.290 nan 0.000 0.415 487 L N -0.033 121.116 121.223 -0.122 0.000 2.046 487 L HA 0.071 4.410 4.340 -0.002 0.000 0.208 487 L C 2.168 179.038 176.870 0.001 0.000 1.077 487 L CA 2.282 57.060 54.840 -0.102 0.000 0.747 487 L CB -1.520 40.481 42.059 -0.097 0.000 0.896 487 L HN 0.384 nan 8.230 nan 0.000 0.432 488 G N -0.959 107.835 108.800 -0.011 0.000 2.446 488 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.217 488 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.217 488 G C 1.610 176.570 174.900 0.099 0.000 1.168 488 G CA 0.943 46.134 45.100 0.153 0.000 0.771 488 G HN 0.651 nan 8.290 nan 0.000 0.551 489 A N 0.549 123.314 122.820 -0.093 0.000 1.877 489 A HA 0.068 4.387 4.320 -0.002 0.000 0.216 489 A C 2.471 180.103 177.584 0.081 0.000 1.186 489 A CA 1.419 53.438 52.037 -0.029 0.000 0.620 489 A CB -0.438 18.496 19.000 -0.110 0.000 0.822 489 A HN 0.361 nan 8.150 nan 0.000 0.443 490 L N -0.564 120.694 121.223 0.058 0.000 2.017 490 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 490 L C 2.540 179.666 176.870 0.427 0.000 1.073 490 L CA 1.211 56.150 54.840 0.165 0.000 0.745 490 L CB -0.644 41.420 42.059 0.009 0.000 0.894 490 L HN 0.249 nan 8.230 nan 0.000 0.432 491 V N 0.087 120.288 119.914 0.480 0.000 2.343 491 V HA -0.278 3.840 4.120 -0.002 0.000 0.247 491 V C 2.762 179.203 176.094 0.579 0.000 1.051 491 V CA 1.791 64.489 62.300 0.664 0.000 1.036 491 V CB -0.988 31.136 31.823 0.501 0.000 0.654 491 V HN 0.479 nan 8.190 nan 0.000 0.451 492 A N -0.488 122.556 122.820 0.373 0.000 1.933 492 A HA -0.269 4.050 4.320 -0.002 0.000 0.218 492 A C 2.282 179.889 177.584 0.037 0.000 1.175 492 A CA 2.295 54.400 52.037 0.114 0.000 0.628 492 A CB -0.535 18.448 19.000 -0.027 0.000 0.814 492 A HN 0.528 nan 8.150 nan 0.000 0.444 493 M N -1.797 117.877 119.600 0.123 0.000 2.080 493 M HA -0.215 4.264 4.480 -0.002 0.000 0.260 493 M C 1.995 178.249 176.300 -0.077 0.000 1.068 493 M CA 1.990 57.305 55.300 0.026 0.000 1.109 493 M CB -0.278 32.306 32.600 -0.027 0.000 1.342 493 M HN 0.522 nan 8.290 nan 0.000 0.405 494 Y N 0.510 120.818 120.300 0.013 0.000 2.293 494 Y HA -0.173 4.376 4.550 -0.002 0.000 0.291 494 Y C 2.271 178.184 175.900 0.022 0.000 1.137 494 Y CA 1.614 59.622 58.100 -0.154 0.000 1.202 494 Y CB -0.214 37.777 38.460 -0.782 0.000 0.990 494 Y HN 0.356 nan 8.280 nan 0.000 0.537 495 E N -0.747 119.638 120.200 0.309 0.000 2.058 495 E HA -0.240 4.108 4.350 -0.002 0.000 0.194 495 E C 1.812 178.529 176.600 0.195 0.000 0.997 495 E CA 1.437 58.031 56.400 0.323 0.000 0.801 495 E CB -0.183 29.662 29.700 0.242 0.000 0.746 495 E HN 0.577 nan 8.360 nan 0.000 0.450 496 H N 0.424 119.546 119.070 0.086 0.000 2.428 496 H HA -0.013 4.542 4.556 -0.002 0.000 0.296 496 H C 2.005 177.253 175.328 -0.133 0.000 1.062 496 H CA 0.950 56.894 56.048 -0.173 0.000 1.350 496 H CB -0.076 29.216 29.762 -0.784 0.000 1.403 496 H HN 0.106 nan 8.280 nan 0.000 0.533 497 K N 1.166 121.564 120.400 -0.003 0.000 2.020 497 K HA -0.143 4.176 4.320 -0.002 0.000 0.212 497 K C 2.116 178.730 176.600 0.024 0.000 1.050 497 K CA 1.516 57.780 56.287 -0.038 0.000 0.929 497 K CB -0.229 32.217 32.500 -0.090 0.000 0.714 497 K HN 0.138 nan 8.250 nan 0.000 0.443 498 I N 0.651 121.293 120.570 0.121 0.000 2.208 498 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 498 I C 2.355 178.580 176.117 0.179 0.000 1.097 498 I CA 1.187 62.581 61.300 0.156 0.000 1.363 498 I CB -0.333 37.813 38.000 0.244 0.000 1.051 498 I HN 0.216 nan 8.210 nan 0.000 0.413 499 F N 1.178 121.214 119.950 0.142 0.000 2.134 499 F HA -0.187 4.339 4.527 -0.002 0.000 0.299 499 F C 2.285 178.166 175.800 0.135 0.000 1.097 499 F CA 1.563 59.691 58.000 0.214 0.000 1.264 499 F CB -0.578 38.655 39.000 0.388 0.000 1.001 499 F HN -0.216 nan 8.300 nan 0.000 0.479 500 V N 0.776 120.634 119.914 -0.094 0.000 2.307 500 V HA -0.316 3.803 4.120 -0.002 0.000 0.245 500 V C 2.399 178.298 176.094 -0.325 0.000 1.045 500 V CA 2.268 64.422 62.300 -0.242 0.000 1.024 500 V CB -0.888 30.891 31.823 -0.074 0.000 0.651 500 V HN 0.400 nan 8.190 nan 0.000 0.449 501 Q N 0.078 119.674 119.800 -0.341 0.000 2.096 501 Q HA -0.185 4.153 4.340 -0.002 0.000 0.204 501 Q C 2.383 178.032 176.000 -0.584 0.000 0.982 501 Q CA 1.806 57.200 55.803 -0.682 0.000 0.850 501 Q CB -0.612 27.690 28.738 -0.726 0.000 0.901 501 Q HN 0.725 nan 8.270 nan 0.000 0.422 502 G N 0.993 109.686 108.800 -0.180 0.000 2.422 502 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.218 502 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.218 502 G C 1.374 176.272 174.900 -0.004 0.000 1.146 502 G CA 0.509 45.641 45.100 0.053 0.000 0.769 502 G HN 0.155 nan 8.290 nan 0.000 0.547 503 I N 0.977 121.433 120.570 -0.189 0.000 2.252 503 I HA -0.029 4.140 4.170 -0.002 0.000 0.245 503 I C 2.796 178.839 176.117 -0.124 0.000 1.102 503 I CA 0.639 61.842 61.300 -0.162 0.000 1.385 503 I CB -0.953 36.852 38.000 -0.325 0.000 1.064 503 I HN 0.170 nan 8.210 nan 0.000 0.414 504 I N -0.670 119.757 120.570 -0.240 0.000 2.208 504 I HA -0.304 3.865 4.170 -0.002 0.000 0.245 504 I C 2.203 178.218 176.117 -0.170 0.000 1.097 504 I CA 1.265 62.403 61.300 -0.270 0.000 1.363 504 I CB -0.332 37.408 38.000 -0.433 0.000 1.051 504 I HN 0.321 nan 8.210 nan 0.000 0.413 505 W N 0.417 121.680 121.300 -0.061 0.000 3.047 505 W HA -0.011 4.648 4.660 -0.002 0.000 0.250 505 W C 0.780 177.345 176.519 0.077 0.000 1.314 505 W CA 0.474 57.823 57.345 0.006 0.000 1.540 505 W CB -1.002 28.524 29.460 0.111 0.000 1.127 505 W HN 0.273 nan 8.180 nan 0.000 0.679 506 D N -0.099 120.440 120.400 0.232 0.000 2.907 506 D HA -0.217 4.421 4.640 -0.002 0.000 0.226 506 D C -0.260 176.193 176.300 0.255 0.000 1.141 506 D CA 1.006 55.120 54.000 0.190 0.000 0.779 506 D CB -1.367 39.513 40.800 0.134 0.000 1.095 506 D HN 0.152 nan 8.370 nan 0.000 0.430 507 I N -3.318 117.430 120.570 0.297 0.000 3.076 507 I HA 0.575 4.743 4.170 -0.002 0.000 0.313 507 I C 0.357 176.644 176.117 0.285 0.000 1.053 507 I CA -1.002 60.469 61.300 0.286 0.000 1.048 507 I CB 0.886 39.026 38.000 0.233 0.000 1.264 507 I HN -0.088 nan 8.210 nan 0.000 0.498 508 N N 1.132 119.935 118.700 0.170 0.000 2.485 508 N HA 0.271 5.010 4.740 -0.002 0.000 0.243 508 N C -0.035 175.449 175.510 -0.043 0.000 0.987 508 N CA -0.056 52.986 53.050 -0.014 0.000 0.940 508 N CB 0.844 39.133 38.487 -0.330 0.000 1.122 508 N HN 0.647 nan 8.380 nan 0.000 0.509 509 S N 2.435 118.022 115.700 -0.188 0.000 2.603 509 S HA 0.068 4.537 4.470 -0.002 0.000 0.229 509 S C 0.556 174.738 174.600 -0.697 0.000 0.972 509 S CA 0.474 58.373 58.200 -0.501 0.000 0.935 509 S CB -0.229 62.493 63.200 -0.798 0.000 0.769 509 S HN 0.611 nan 8.310 nan 0.000 0.536 510 F N 0.988 121.013 119.950 0.126 0.000 2.706 510 F HA 0.263 4.789 4.527 -0.002 0.000 0.313 510 F C 0.622 176.442 175.800 0.033 0.000 1.096 510 F CA -0.830 57.241 58.000 0.119 0.000 1.219 510 F CB 0.383 39.442 39.000 0.098 0.000 1.051 510 F HN 0.100 nan 8.300 nan 0.000 0.568 511 D N -0.338 120.091 120.400 0.049 0.000 2.592 511 D HA 0.344 4.982 4.640 -0.002 0.000 0.259 511 D C -0.194 176.015 176.300 -0.153 0.000 1.144 511 D CA -0.613 53.316 54.000 -0.119 0.000 1.080 511 D CB 0.639 41.347 40.800 -0.154 0.000 1.225 511 D HN 0.022 nan 8.370 nan 0.000 0.619 512 Q N -0.836 118.762 119.800 -0.336 0.000 3.311 512 Q HA 0.100 4.439 4.340 -0.002 0.000 0.254 512 Q C -0.842 175.049 176.000 -0.181 0.000 0.716 512 Q CA -0.499 55.196 55.803 -0.181 0.000 0.965 512 Q CB -1.374 27.286 28.738 -0.129 0.000 1.538 512 Q HN 0.742 nan 8.270 nan 0.000 0.372 513 W N 0.879 122.208 121.300 0.048 0.000 2.525 513 W HA 0.114 4.772 4.660 -0.002 0.000 0.259 513 W C 1.949 178.498 176.519 0.049 0.000 1.253 513 W CA 1.001 58.376 57.345 0.050 0.000 1.262 513 W CB 0.234 29.728 29.460 0.057 0.000 1.122 513 W HN 0.615 nan 8.180 nan 0.000 0.607 514 G N 0.413 109.341 108.800 0.214 0.000 2.625 514 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.214 514 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.214 514 G C 1.314 176.265 174.900 0.086 0.000 1.132 514 G CA 1.217 46.400 45.100 0.139 0.000 0.782 514 G HN 0.316 nan 8.290 nan 0.000 0.538 515 V N -2.965 116.991 119.914 0.070 0.000 3.608 515 V HA 0.287 4.405 4.120 -0.002 0.000 0.269 515 V C 1.820 177.950 176.094 0.061 0.000 1.245 515 V CA 1.223 63.547 62.300 0.040 0.000 1.138 515 V CB 0.298 32.123 31.823 0.003 0.000 0.841 515 V HN 0.339 nan 8.190 nan 0.000 0.451 516 E N 0.198 120.463 120.200 0.109 0.000 2.072 516 E HA -0.162 4.187 4.350 -0.002 0.000 0.191 516 E C 2.026 178.679 176.600 0.088 0.000 0.985 516 E CA 1.489 57.960 56.400 0.119 0.000 0.801 516 E CB -0.044 29.775 29.700 0.199 0.000 0.750 516 E HN 0.569 nan 8.360 nan 0.000 0.452 517 L N 0.444 121.716 121.223 0.082 0.000 2.017 517 L HA -0.056 4.283 4.340 -0.002 0.000 0.208 517 L C 2.183 179.081 176.870 0.046 0.000 1.073 517 L CA 2.381 57.258 54.840 0.061 0.000 0.745 517 L CB -1.016 41.075 42.059 0.053 0.000 0.894 517 L HN 0.151 nan 8.230 nan 0.000 0.432 518 G N -0.763 108.059 108.800 0.037 0.000 2.442 518 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.219 518 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.219 518 G C 1.660 176.576 174.900 0.026 0.000 1.141 518 G CA 0.872 45.986 45.100 0.024 0.000 0.763 518 G HN 0.436 nan 8.290 nan 0.000 0.554 519 K N 0.083 120.502 120.400 0.032 0.000 2.057 519 K HA -0.098 4.221 4.320 -0.002 0.000 0.207 519 K C 2.723 179.345 176.600 0.037 0.000 1.049 519 K CA 1.350 57.656 56.287 0.031 0.000 0.931 519 K CB -0.210 32.310 32.500 0.034 0.000 0.714 519 K HN 0.382 nan 8.250 nan 0.000 0.440 520 Q N 0.684 120.512 119.800 0.045 0.000 2.084 520 Q HA -0.083 4.255 4.340 -0.002 0.000 0.202 520 Q C 2.202 178.231 176.000 0.049 0.000 0.978 520 Q CA 1.123 56.954 55.803 0.047 0.000 0.844 520 Q CB -0.084 28.684 28.738 0.052 0.000 0.898 520 Q HN 0.297 nan 8.270 nan 0.000 0.426 521 L N -0.075 121.178 121.223 0.049 0.000 2.156 521 L HA -0.084 4.254 4.340 -0.002 0.000 0.208 521 L C 2.462 179.362 176.870 0.051 0.000 1.095 521 L CA 0.718 55.594 54.840 0.061 0.000 0.770 521 L CB -0.597 41.494 42.059 0.053 0.000 0.914 521 L HN 0.208 nan 8.230 nan 0.000 0.439 522 A N -0.097 122.742 122.820 0.032 0.000 1.930 522 A HA -0.160 4.158 4.320 -0.002 0.000 0.217 522 A C 2.274 179.876 177.584 0.030 0.000 1.175 522 A CA 1.253 53.303 52.037 0.021 0.000 0.627 522 A CB -0.228 18.780 19.000 0.013 0.000 0.815 522 A HN 0.146 nan 8.150 nan 0.000 0.443 523 K N 0.430 120.850 120.400 0.034 0.000 2.147 523 K HA -0.084 4.234 4.320 -0.002 0.000 0.205 523 K C 1.782 178.408 176.600 0.043 0.000 1.049 523 K CA 1.437 57.745 56.287 0.034 0.000 0.936 523 K CB -0.306 32.213 32.500 0.032 0.000 0.722 523 K HN 0.566 nan 8.250 nan 0.000 0.446 524 K N 0.228 120.664 120.400 0.060 0.000 2.103 524 K HA 0.044 4.362 4.320 -0.002 0.000 0.204 524 K C 2.217 178.879 176.600 0.102 0.000 1.052 524 K CA 0.808 57.142 56.287 0.078 0.000 0.945 524 K CB -0.046 32.514 32.500 0.100 0.000 0.722 524 K HN 0.080 nan 8.250 nan 0.000 0.443 525 I N 1.293 121.922 120.570 0.098 0.000 2.439 525 I HA -0.201 3.968 4.170 -0.002 0.000 0.251 525 I C 1.964 178.110 176.117 0.049 0.000 1.139 525 I CA 0.972 62.319 61.300 0.079 0.000 1.438 525 I CB -0.208 37.791 38.000 -0.001 0.000 1.085 525 I HN 0.183 nan 8.210 nan 0.000 0.427 526 E N 1.393 121.614 120.200 0.035 0.000 2.068 526 E HA -0.248 4.101 4.350 -0.002 0.000 0.207 526 E C -0.647 175.969 176.600 0.026 0.000 1.032 526 E CA 1.824 58.239 56.400 0.024 0.000 0.839 526 E CB -1.301 28.411 29.700 0.020 0.000 0.758 526 E HN 0.467 nan 8.360 nan 0.000 0.457 527 P HA -0.118 nan 4.420 nan 0.000 0.226 527 P C 0.520 177.838 177.300 0.031 0.000 1.153 527 P CA 1.214 64.329 63.100 0.026 0.000 0.777 527 P CB 0.063 31.778 31.700 0.025 0.000 0.794 528 E N -0.177 120.051 120.200 0.046 0.000 2.274 528 E HA -0.005 4.344 4.350 -0.002 0.000 0.194 528 E C 2.027 178.651 176.600 0.039 0.000 0.996 528 E CA 0.411 56.844 56.400 0.054 0.000 0.840 528 E CB -0.367 29.393 29.700 0.100 0.000 0.772 528 E HN 0.307 nan 8.360 nan 0.000 0.491 529 L N 1.083 122.323 121.223 0.028 0.000 2.217 529 L HA -0.047 4.292 4.340 -0.002 0.000 0.211 529 L C 0.527 177.404 176.870 0.011 0.000 1.107 529 L CA 0.321 55.171 54.840 0.017 0.000 0.783 529 L CB -0.218 41.848 42.059 0.011 0.000 0.919 529 L HN -0.001 nan 8.230 nan 0.000 0.442 530 D N 1.258 121.665 120.400 0.012 0.000 2.425 530 D HA 0.364 5.002 4.640 -0.002 0.000 0.247 530 D C 0.693 176.997 176.300 0.007 0.000 1.147 530 D CA 1.193 55.198 54.000 0.007 0.000 0.879 530 D CB 0.974 41.778 40.800 0.008 0.000 1.179 530 D HN 0.264 nan 8.370 nan 0.000 0.456 531 G N 1.292 110.093 108.800 0.002 0.000 2.707 531 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.686 531 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.686 531 G C 0.651 175.551 174.900 0.000 0.000 1.315 531 G CA -0.002 45.099 45.100 0.002 0.000 0.832 531 G HN 0.454 nan 8.290 nan 0.000 0.573 532 S N -0.431 115.268 115.700 -0.001 0.000 2.528 532 S HA 0.556 5.024 4.470 -0.002 0.000 0.219 532 S C 1.438 176.039 174.600 0.003 0.000 0.985 532 S CA 1.403 59.601 58.200 -0.003 0.000 0.914 532 S CB 0.296 63.493 63.200 -0.005 0.000 0.776 532 S HN 2.248 nan 8.310 nan 0.000 0.526 533 A N 2.654 125.478 122.820 0.007 0.000 2.511 533 A HA 0.311 4.629 4.320 -0.002 0.000 0.242 533 A C 0.524 178.119 177.584 0.018 0.000 1.069 533 A CA -0.298 51.745 52.037 0.011 0.000 0.763 533 A CB 0.120 19.127 19.000 0.012 0.000 1.001 533 A HN 0.346 nan 8.150 nan 0.000 0.498 534 Q N 0.659 120.471 119.800 0.020 0.000 2.361 534 Q HA 0.240 4.578 4.340 -0.002 0.000 0.276 534 Q C -0.307 175.715 176.000 0.036 0.000 1.022 534 Q CA 0.180 56.000 55.803 0.028 0.000 0.898 534 Q CB 0.927 29.681 28.738 0.026 0.000 1.246 534 Q HN 0.451 nan 8.270 nan 0.000 0.410 535 V N 2.119 122.064 119.914 0.052 0.000 2.435 535 V HA 0.333 4.451 4.120 -0.002 0.000 0.290 535 V C 0.840 176.981 176.094 0.078 0.000 1.030 535 V CA -0.122 62.222 62.300 0.073 0.000 0.881 535 V CB 1.584 33.473 31.823 0.110 0.000 0.983 535 V HN 1.019 nan 8.190 nan 0.000 0.445 536 T N -2.085 112.505 114.554 0.060 0.000 3.144 536 T HA 0.008 4.356 4.350 -0.002 0.000 0.290 536 T C 1.292 176.001 174.700 0.016 0.000 0.966 536 T CA 0.447 62.573 62.100 0.044 0.000 0.907 536 T CB 0.160 69.041 68.868 0.022 0.000 1.152 536 T HN 0.635 nan 8.240 nan 0.000 0.532 537 S N 0.644 116.330 115.700 -0.023 0.000 2.561 537 S HA 0.105 4.574 4.470 -0.002 0.000 0.225 537 S C 0.657 175.050 174.600 -0.346 0.000 0.977 537 S CA -0.249 57.837 58.200 -0.189 0.000 0.926 537 S CB -0.567 62.465 63.200 -0.279 0.000 0.769 537 S HN 0.696 nan 8.310 nan 0.000 0.533 538 H N 1.408 120.482 119.070 0.008 0.000 3.117 538 H HA 0.335 4.890 4.556 -0.002 0.000 0.288 538 H C -0.363 174.968 175.328 0.005 0.000 1.604 538 H CA -0.554 55.498 56.048 0.007 0.000 1.488 538 H CB 0.140 29.907 29.762 0.008 0.000 1.813 538 H HN 0.386 nan 8.280 nan 0.000 0.817 539 D N -0.165 120.331 120.400 0.160 0.000 2.362 539 D HA 0.026 4.665 4.640 -0.002 0.000 0.238 539 D C 0.892 177.235 176.300 0.071 0.000 1.212 539 D CA 0.009 54.057 54.000 0.081 0.000 0.902 539 D CB 1.170 42.003 40.800 0.056 0.000 1.180 539 D HN 0.539 nan 8.370 nan 0.000 0.445 540 A N 1.410 124.254 122.820 0.041 0.000 1.978 540 A HA -0.199 4.119 4.320 -0.002 0.000 0.220 540 A C 2.324 179.921 177.584 0.021 0.000 1.170 540 A CA 2.022 54.077 52.037 0.031 0.000 0.636 540 A CB -0.707 18.304 19.000 0.018 0.000 0.810 540 A HN 0.636 nan 8.150 nan 0.000 0.448 541 S N -1.073 114.633 115.700 0.010 0.000 2.345 541 S HA -0.134 4.335 4.470 -0.002 0.000 0.220 541 S C 2.107 176.698 174.600 -0.014 0.000 1.031 541 S CA 2.133 60.328 58.200 -0.008 0.000 0.996 541 S CB -0.701 62.488 63.200 -0.018 0.000 0.882 541 S HN 0.578 nan 8.310 nan 0.000 0.445 542 T N 3.014 117.556 114.554 -0.019 0.000 2.665 542 T HA -0.107 4.242 4.350 -0.002 0.000 0.268 542 T C 1.754 176.424 174.700 -0.050 0.000 1.035 542 T CA 1.697 63.752 62.100 -0.076 0.000 1.151 542 T CB -0.695 68.085 68.868 -0.146 0.000 0.862 542 T HN 0.424 nan 8.240 nan 0.000 0.438 543 N N 0.993 119.710 118.700 0.030 0.000 2.069 543 N HA -0.058 4.680 4.740 -0.002 0.000 0.191 543 N C 2.203 177.742 175.510 0.048 0.000 1.031 543 N CA 1.471 54.561 53.050 0.066 0.000 0.852 543 N CB -1.032 37.505 38.487 0.084 0.000 1.018 543 N HN 0.499 nan 8.380 nan 0.000 0.423 544 G N 1.283 110.105 108.800 0.036 0.000 2.440 544 G HA2 -0.171 3.787 3.960 -0.002 0.000 0.218 544 G HA3 -0.171 3.787 3.960 -0.002 0.000 0.218 544 G C 1.712 176.651 174.900 0.064 0.000 1.154 544 G CA 0.500 45.625 45.100 0.041 0.000 0.767 544 G HN 0.232 nan 8.290 nan 0.000 0.552 545 L N -0.017 121.227 121.223 0.034 0.000 2.017 545 L HA -0.008 4.331 4.340 -0.002 0.000 0.208 545 L C 2.855 179.786 176.870 0.102 0.000 1.073 545 L CA 0.722 55.597 54.840 0.058 0.000 0.745 545 L CB -0.361 41.700 42.059 0.004 0.000 0.894 545 L HN 0.179 nan 8.230 nan 0.000 0.432 546 I N 0.037 120.636 120.570 0.048 0.000 2.163 546 I HA -0.303 3.865 4.170 -0.002 0.000 0.243 546 I C 2.164 178.320 176.117 0.066 0.000 1.085 546 I CA 1.205 62.530 61.300 0.042 0.000 1.347 546 I CB -0.403 37.608 38.000 0.018 0.000 1.044 546 I HN 0.353 nan 8.210 nan 0.000 0.408 547 N N 0.454 119.202 118.700 0.081 0.000 2.244 547 N HA -0.184 4.554 4.740 -0.002 0.000 0.183 547 N C 1.724 177.293 175.510 0.098 0.000 1.016 547 N CA 1.175 54.270 53.050 0.075 0.000 0.866 547 N CB -0.425 38.104 38.487 0.071 0.000 0.980 547 N HN 0.310 nan 8.380 nan 0.000 0.430 548 F N 1.581 121.529 119.950 -0.004 0.000 2.146 548 F HA 0.050 4.575 4.527 -0.002 0.000 0.298 548 F C 2.057 177.854 175.800 -0.005 0.000 1.096 548 F CA 0.762 58.759 58.000 -0.004 0.000 1.275 548 F CB -0.222 38.774 39.000 -0.007 0.000 1.008 548 F HN -0.125 nan 8.300 nan 0.000 0.480 549 I N 0.627 121.227 120.570 0.051 0.000 2.163 549 I HA -0.352 3.816 4.170 -0.002 0.000 0.243 549 I C 2.340 178.390 176.117 -0.111 0.000 1.085 549 I CA 1.651 62.919 61.300 -0.053 0.000 1.347 549 I CB -0.492 37.528 38.000 0.033 0.000 1.044 549 I HN 0.090 nan 8.210 nan 0.000 0.408 550 K N 0.116 120.481 120.400 -0.060 0.000 2.097 550 K HA -0.265 4.053 4.320 -0.002 0.000 0.206 550 K C 2.139 178.681 176.600 -0.097 0.000 1.049 550 K CA 1.413 57.666 56.287 -0.057 0.000 0.933 550 K CB -0.263 32.224 32.500 -0.022 0.000 0.717 550 K HN 0.417 nan 8.250 nan 0.000 0.442 551 Q N 0.724 120.442 119.800 -0.137 0.000 2.050 551 Q HA -0.185 4.154 4.340 -0.002 0.000 0.202 551 Q C 1.895 177.762 176.000 -0.222 0.000 0.980 551 Q CA 1.315 57.021 55.803 -0.162 0.000 0.840 551 Q CB 0.229 28.864 28.738 -0.171 0.000 0.898 551 Q HN 0.236 nan 8.270 nan 0.000 0.424 552 Q N -0.032 119.549 119.800 -0.366 0.000 2.432 552 Q HA -0.044 4.295 4.340 -0.002 0.000 0.205 552 Q C 1.753 177.638 176.000 -0.192 0.000 0.945 552 Q CA 0.473 56.066 55.803 -0.348 0.000 0.924 552 Q CB 0.010 28.390 28.738 -0.596 0.000 1.016 552 Q HN 0.302 nan 8.270 nan 0.000 0.503 553 R N 1.120 121.530 120.500 -0.149 0.000 2.139 553 R HA -0.137 4.202 4.340 -0.002 0.000 0.243 553 R C 1.153 177.410 176.300 -0.071 0.000 1.145 553 R CA 1.197 57.244 56.100 -0.088 0.000 0.976 553 R CB 0.297 30.556 30.300 -0.068 0.000 0.866 553 R HN 0.096 nan 8.270 nan 0.000 0.449 554 E N -0.322 119.831 120.200 -0.078 0.000 2.479 554 E HA 0.122 4.471 4.350 -0.002 0.000 0.193 554 E C -0.226 176.341 176.600 -0.054 0.000 1.049 554 E CA 0.285 56.651 56.400 -0.057 0.000 0.870 554 E CB 0.610 30.279 29.700 -0.052 0.000 0.944 554 E HN 0.320 nan 8.360 nan 0.000 0.492 555 A N 1.539 124.319 122.820 -0.067 0.000 2.327 555 A HA 0.443 4.762 4.320 -0.002 0.000 0.283 555 A C 0.060 177.622 177.584 -0.036 0.000 1.127 555 A CA -0.404 51.601 52.037 -0.054 0.000 0.810 555 A CB 0.427 19.386 19.000 -0.069 0.000 1.066 555 A HN -0.007 nan 8.150 nan 0.000 0.492 556 R N 1.185 121.670 120.500 -0.025 0.000 2.215 556 R HA 0.473 4.812 4.340 -0.002 0.000 0.336 556 R C -0.258 176.035 176.300 -0.011 0.000 0.996 556 R CA -0.368 55.722 56.100 -0.016 0.000 0.847 556 R CB 1.184 31.477 30.300 -0.012 0.000 1.127 556 R HN 0.677 nan 8.270 nan 0.000 0.465 557 V N 0.000 119.909 119.914 -0.009 0.000 2.409 557 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 557 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 557 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 557 V HN 0.000 nan 8.190 nan 0.000 0.556