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 2fs4_1_B DATA FIRST_RESID 3 DATA SEQUENCE SSVILTNYMD TQYYGEIGIG TPPQTFKVVF DTGSSNVWVP SSKcSRLYTA DATA SEQUENCE cVYHKLFDAS DSSSYKHNGT ELTLRYSTGT VSGFLSQDII TVGGITVTQM DATA SEQUENCE FGEVTEMPAL PFMLAEFDGV VGMGFIEQAI GRVTPIFDNI ISQGVLKEDV DATA SEQUENCE FSFYYNRDSE XXLGGQIVLG GSDPQHYEGN FHYINLIKTG VWQIQMKGVS DATA SEQUENCE VGSSTLLcED GcLALVDTGA SYISGSTSSI EKLMEALGAK KRLFDYVVKc DATA SEQUENCE NEGPTLPDIS FHLGGKEYTL TSADYVFQES YSSKKLcTLA IHAMDIPPPT DATA SEQUENCE GPTWALGATF IRKFYTEFDR RNNRIGFALA R 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.604 174.600 0.006 0.000 1.055 3 S CA 0.000 58.217 58.200 0.029 0.000 1.107 3 S CB 0.000 63.217 63.200 0.028 0.000 0.593 4 S N 2.394 118.095 115.700 0.001 0.000 2.608 4 S HA 0.788 5.257 4.470 -0.000 0.000 0.291 4 S C -0.655 173.914 174.600 -0.053 0.000 1.146 4 S CA -0.675 57.512 58.200 -0.022 0.000 1.043 4 S CB 1.802 65.013 63.200 0.019 0.000 1.037 4 S HN 1.094 nan 8.310 nan 0.000 0.520 5 V N 3.835 123.681 119.914 -0.114 0.000 2.488 5 V HA 0.460 4.580 4.120 -0.000 0.000 0.293 5 V C -1.279 174.763 176.094 -0.088 0.000 1.027 5 V CA -0.796 61.433 62.300 -0.118 0.000 0.862 5 V CB 0.893 32.561 31.823 -0.258 0.000 1.008 5 V HN 0.728 nan 8.190 nan 0.000 0.428 6 I N 7.377 127.942 120.570 -0.008 0.000 2.588 6 I HA 0.308 4.478 4.170 -0.000 0.000 0.283 6 I C 0.300 176.431 176.117 0.023 0.000 1.119 6 I CA 0.392 61.705 61.300 0.022 0.000 1.419 6 I CB 0.877 38.903 38.000 0.043 0.000 1.394 6 I HN 0.499 nan 8.210 nan 0.000 0.562 7 L N 5.032 126.269 121.223 0.024 0.000 2.330 7 L HA 0.524 4.864 4.340 -0.000 0.000 0.271 7 L C 0.160 176.977 176.870 -0.090 0.000 1.013 7 L CA -0.761 54.080 54.840 0.001 0.000 0.816 7 L CB 1.615 43.718 42.059 0.073 0.000 1.287 7 L HN 0.439 nan 8.230 nan 0.000 0.435 8 T N 1.250 115.630 114.554 -0.291 0.000 2.799 8 T HA 0.178 4.528 4.350 -0.000 0.000 0.286 8 T C -0.255 174.089 174.700 -0.593 0.000 0.973 8 T CA -0.362 61.486 62.100 -0.420 0.000 1.035 8 T CB 0.651 69.163 68.868 -0.593 0.000 0.932 8 T HN 0.560 nan 8.240 nan 0.000 0.469 9 N N 2.374 120.817 118.700 -0.428 0.000 2.444 9 N HA 0.274 5.014 4.740 -0.000 0.000 0.262 9 N C -1.475 173.798 175.510 -0.395 0.000 0.974 9 N CA -0.576 52.081 53.050 -0.654 0.000 0.933 9 N CB 0.657 38.843 38.487 -0.502 0.000 1.137 9 N HN 0.593 nan 8.380 nan 0.000 0.498 10 Y N 5.906 125.911 120.300 -0.491 0.000 2.417 10 Y HA 0.268 4.818 4.550 -0.000 0.000 0.336 10 Y C 0.542 176.313 175.900 -0.215 0.000 0.961 10 Y CA -0.403 57.573 58.100 -0.206 0.000 1.215 10 Y CB 0.473 38.958 38.460 0.043 0.000 1.120 10 Y HN 0.721 nan 8.280 nan 0.000 0.499 11 M N 4.503 123.720 119.600 -0.638 0.000 2.703 11 M HA -0.394 4.086 4.480 -0.000 0.000 0.186 11 M C -0.022 176.081 176.300 -0.328 0.000 0.582 11 M CA 1.528 56.499 55.300 -0.549 0.000 0.578 11 M CB -1.070 31.075 32.600 -0.759 0.000 2.115 11 M HN 0.816 nan 8.290 nan 0.000 0.611 12 D N -1.923 118.314 120.400 -0.270 0.000 3.046 12 D HA -0.162 4.478 4.640 -0.000 0.000 0.210 12 D C 1.024 177.341 176.300 0.029 0.000 1.124 12 D CA 1.957 55.925 54.000 -0.053 0.000 0.986 12 D CB -1.194 39.733 40.800 0.211 0.000 1.118 12 D HN 0.826 nan 8.370 nan 0.000 0.416 13 T N -4.155 110.334 114.554 -0.108 0.000 2.975 13 T HA 0.261 4.611 4.350 -0.000 0.000 0.257 13 T C 0.598 175.298 174.700 0.001 0.000 1.003 13 T CA -0.147 61.918 62.100 -0.059 0.000 0.932 13 T CB 0.873 69.702 68.868 -0.065 0.000 1.087 13 T HN 0.101 nan 8.240 nan 0.000 0.512 14 Q N 0.248 120.031 119.800 -0.028 0.000 2.285 14 Q HA 0.533 4.873 4.340 -0.000 0.000 0.269 14 Q C -2.084 173.781 176.000 -0.225 0.000 1.030 14 Q CA -0.749 55.103 55.803 0.081 0.000 0.788 14 Q CB 2.416 31.400 28.738 0.410 0.000 1.266 14 Q HN 0.390 nan 8.270 nan 0.000 0.438 15 Y N 1.987 122.167 120.300 -0.200 0.000 2.361 15 Y HA 0.523 5.073 4.550 -0.000 0.000 0.337 15 Y C -0.912 174.884 175.900 -0.173 0.000 0.965 15 Y CA -0.837 57.030 58.100 -0.388 0.000 1.091 15 Y CB 1.333 39.303 38.460 -0.817 0.000 1.182 15 Y HN 0.505 nan 8.280 nan 0.000 0.450 16 Y N -0.148 120.151 120.300 -0.001 0.000 2.581 16 Y HA 0.930 5.480 4.550 -0.000 0.000 0.337 16 Y C -0.348 175.652 175.900 0.166 0.000 1.108 16 Y CA -1.737 56.380 58.100 0.029 0.000 1.033 16 Y CB 1.141 39.517 38.460 -0.140 0.000 1.318 16 Y HN 0.675 nan 8.280 nan 0.000 0.459 17 G N 0.509 109.587 108.800 0.464 0.000 3.108 17 G HA2 0.677 4.637 3.960 -0.000 0.000 0.268 17 G HA3 0.677 4.637 3.960 -0.000 0.000 0.268 17 G C -1.586 173.543 174.900 0.381 0.000 1.361 17 G CA -1.293 44.047 45.100 0.401 0.000 1.047 17 G HN 0.672 nan 8.290 nan 0.000 0.540 18 E N -0.802 119.576 120.200 0.297 0.000 2.207 18 E HA 0.589 4.939 4.350 -0.000 0.000 0.270 18 E C -0.530 176.203 176.600 0.222 0.000 0.927 18 E CA -0.573 55.965 56.400 0.230 0.000 0.799 18 E CB 2.693 32.490 29.700 0.163 0.000 1.172 18 E HN 0.617 nan 8.360 nan 0.000 0.404 19 I N -2.448 118.229 120.570 0.179 0.000 2.969 19 I HA 0.803 4.973 4.170 -0.000 0.000 0.307 19 I C -0.445 175.749 176.117 0.128 0.000 1.149 19 I CA -1.082 60.301 61.300 0.138 0.000 1.008 19 I CB 2.325 40.373 38.000 0.080 0.000 1.232 19 I HN 0.531 nan 8.210 nan 0.000 0.435 20 G N 4.478 113.331 108.800 0.088 0.000 2.452 20 G HA2 0.762 4.721 3.960 -0.000 0.000 0.324 20 G HA3 0.762 4.721 3.960 -0.000 0.000 0.324 20 G C -1.135 173.802 174.900 0.062 0.000 1.214 20 G CA -0.750 44.404 45.100 0.090 0.000 0.947 20 G HN 0.614 nan 8.290 nan 0.000 0.478 21 I N 1.363 122.002 120.570 0.115 0.000 2.498 21 I HA 0.663 4.833 4.170 -0.000 0.000 0.290 21 I C 0.623 176.877 176.117 0.230 0.000 1.032 21 I CA -0.293 61.025 61.300 0.029 0.000 1.073 21 I CB 1.914 39.762 38.000 -0.255 0.000 1.251 21 I HN 1.028 nan 8.210 nan 0.000 0.426 22 G N 3.857 112.786 108.800 0.214 0.000 2.795 22 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.664 22 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.664 22 G C -0.608 174.407 174.900 0.192 0.000 1.381 22 G CA -0.871 44.412 45.100 0.305 0.000 0.853 22 G HN 0.568 nan 8.290 nan 0.000 0.545 23 T N 3.872 118.530 114.554 0.174 0.000 2.833 23 T HA 0.654 5.004 4.350 -0.000 0.000 0.297 23 T C -2.018 172.739 174.700 0.096 0.000 1.015 23 T CA -0.446 61.723 62.100 0.115 0.000 0.963 23 T CB 2.275 71.203 68.868 0.100 0.000 0.955 23 T HN 0.671 nan 8.240 nan 0.000 0.449 24 P HA 0.301 nan 4.420 nan 0.000 0.276 24 P C -2.781 174.570 177.300 0.085 0.000 1.244 24 P CA -1.896 61.243 63.100 0.066 0.000 0.801 24 P CB -0.085 31.640 31.700 0.042 0.000 1.006 25 P HA 0.078 nan 4.420 nan 0.000 0.267 25 P C -0.525 176.814 177.300 0.066 0.000 1.209 25 P CA 0.467 63.619 63.100 0.087 0.000 0.763 25 P CB 0.431 32.169 31.700 0.064 0.000 0.816 26 Q N 1.725 121.589 119.800 0.105 0.000 2.360 26 Q HA 0.230 4.570 4.340 -0.000 0.000 0.254 26 Q C -0.098 175.823 176.000 -0.132 0.000 0.975 26 Q CA -0.290 55.508 55.803 -0.009 0.000 0.912 26 Q CB 0.798 29.605 28.738 0.115 0.000 1.212 26 Q HN 0.393 nan 8.270 nan 0.000 0.452 27 T N 3.786 118.219 114.554 -0.200 0.000 2.814 27 T HA 0.298 4.648 4.350 -0.000 0.000 0.297 27 T C -0.560 173.935 174.700 -0.341 0.000 0.956 27 T CA 0.203 62.211 62.100 -0.153 0.000 1.123 27 T CB 0.065 68.896 68.868 -0.063 0.000 0.902 27 T HN 0.224 nan 8.240 nan 0.000 0.528 28 F N 1.673 121.646 119.950 0.037 0.000 2.538 28 F HA 0.482 5.009 4.527 -0.000 0.000 0.325 28 F C 0.662 176.498 175.800 0.060 0.000 1.066 28 F CA -1.229 56.793 58.000 0.037 0.000 0.946 28 F CB 1.727 40.723 39.000 -0.006 0.000 1.199 28 F HN 0.237 nan 8.300 nan 0.000 0.473 29 K N 2.348 122.917 120.400 0.281 0.000 2.211 29 K HA 0.663 4.983 4.320 -0.000 0.000 0.275 29 K C -1.139 175.598 176.600 0.228 0.000 1.024 29 K CA -0.669 55.767 56.287 0.248 0.000 0.887 29 K CB 1.663 34.267 32.500 0.173 0.000 1.084 29 K HN 0.474 nan 8.250 nan 0.000 0.463 30 V N -0.389 119.613 119.914 0.147 0.000 3.007 30 V HA 0.520 4.640 4.120 -0.000 0.000 0.311 30 V C -0.543 175.433 176.094 -0.196 0.000 1.120 30 V CA -1.071 61.209 62.300 -0.035 0.000 0.980 30 V CB 1.853 33.521 31.823 -0.257 0.000 1.033 30 V HN 0.362 nan 8.190 nan 0.000 0.429 31 V N 3.358 123.094 119.914 -0.297 0.000 2.546 31 V HA 0.448 4.568 4.120 -0.000 0.000 0.284 31 V C -0.419 175.545 176.094 -0.216 0.000 1.050 31 V CA 0.019 62.161 62.300 -0.264 0.000 0.981 31 V CB 1.157 32.721 31.823 -0.431 0.000 0.990 31 V HN 0.739 nan 8.190 nan 0.000 0.474 32 F N 3.086 123.097 119.950 0.102 0.000 2.350 32 F HA 0.354 4.881 4.527 -0.000 0.000 0.365 32 F C 0.268 176.126 175.800 0.097 0.000 1.122 32 F CA -0.632 57.447 58.000 0.132 0.000 1.139 32 F CB 0.879 40.007 39.000 0.214 0.000 1.220 32 F HN 0.439 nan 8.300 nan 0.000 0.499 33 D N 1.942 122.396 120.400 0.090 0.000 2.427 33 D HA 0.129 4.769 4.640 -0.000 0.000 0.226 33 D C 1.047 177.316 176.300 -0.053 0.000 1.076 33 D CA -0.371 53.632 54.000 0.004 0.000 0.849 33 D CB 1.136 41.961 40.800 0.042 0.000 1.052 33 D HN 0.534 nan 8.370 nan 0.000 0.515 34 T N 0.094 114.520 114.554 -0.213 0.000 3.163 34 T HA 0.070 4.420 4.350 -0.000 0.000 0.260 34 T C 1.609 176.371 174.700 0.103 0.000 1.156 34 T CA 0.336 62.307 62.100 -0.214 0.000 1.072 34 T CB 0.077 68.477 68.868 -0.780 0.000 0.937 34 T HN 0.335 nan 8.240 nan 0.000 0.528 35 G N 0.916 109.763 108.800 0.080 0.000 3.042 35 G HA2 0.399 4.359 3.960 -0.000 0.000 0.212 35 G HA3 0.399 4.359 3.960 -0.000 0.000 0.212 35 G C 0.353 175.352 174.900 0.165 0.000 1.166 35 G CA 0.127 45.316 45.100 0.147 0.000 0.767 35 G HN 0.770 nan 8.290 nan 0.000 0.546 36 S N -1.996 113.797 115.700 0.155 0.000 2.638 36 S HA 0.629 5.099 4.470 -0.000 0.000 0.274 36 S C -0.035 174.645 174.600 0.132 0.000 1.157 36 S CA -0.323 57.977 58.200 0.166 0.000 0.826 36 S CB 1.890 65.207 63.200 0.195 0.000 1.139 36 S HN -0.087 nan 8.310 nan 0.000 0.474 37 S N 0.442 116.204 115.700 0.103 0.000 2.701 37 S HA 0.377 4.847 4.470 -0.000 0.000 0.242 37 S C -0.426 174.139 174.600 -0.059 0.000 1.025 37 S CA -0.459 57.768 58.200 0.045 0.000 1.016 37 S CB -0.410 62.832 63.200 0.070 0.000 0.977 37 S HN 0.719 nan 8.310 nan 0.000 0.546 38 N N 0.460 119.081 118.700 -0.132 0.000 2.362 38 N HA 0.572 5.311 4.740 -0.000 0.000 0.299 38 N C -1.150 174.166 175.510 -0.323 0.000 1.170 38 N CA -0.596 52.220 53.050 -0.390 0.000 0.825 38 N CB 1.442 39.337 38.487 -0.987 0.000 1.299 38 N HN -0.130 nan 8.380 nan 0.000 0.502 39 V N 1.522 121.209 119.914 -0.379 0.000 2.439 39 V HA 0.423 4.543 4.120 -0.000 0.000 0.282 39 V C -0.786 175.147 176.094 -0.269 0.000 1.039 39 V CA -0.321 61.837 62.300 -0.235 0.000 0.913 39 V CB 0.466 32.178 31.823 -0.184 0.000 0.983 39 V HN 0.541 nan 8.190 nan 0.000 0.460 40 W N 4.227 125.446 121.300 -0.135 0.000 2.998 40 W HA 0.743 5.403 4.660 -0.000 0.000 0.335 40 W C -0.934 175.437 176.519 -0.247 0.000 1.110 40 W CA -0.705 56.546 57.345 -0.156 0.000 1.230 40 W CB 2.248 31.620 29.460 -0.147 0.000 1.405 40 W HN 0.497 nan 8.180 nan 0.000 0.493 41 V N 0.659 120.567 119.914 -0.010 0.000 3.087 41 V HA 0.647 4.766 4.120 -0.000 0.000 0.306 41 V C -2.901 173.100 176.094 -0.155 0.000 1.187 41 V CA -3.024 59.107 62.300 -0.282 0.000 0.999 41 V CB 2.051 33.369 31.823 -0.842 0.000 1.049 41 V HN 0.206 nan 8.190 nan 0.000 0.431 42 P HA 0.271 nan 4.420 nan 0.000 0.268 42 P C -0.316 177.019 177.300 0.059 0.000 1.205 42 P CA 0.452 63.526 63.100 -0.042 0.000 0.771 42 P CB 0.831 32.542 31.700 0.019 0.000 0.858 43 S N 1.103 116.824 115.700 0.036 0.000 2.616 43 S HA 0.209 4.679 4.470 -0.000 0.000 0.277 43 S C 1.444 176.124 174.600 0.132 0.000 1.234 43 S CA -0.092 58.174 58.200 0.109 0.000 1.028 43 S CB 0.278 63.506 63.200 0.046 0.000 0.988 43 S HN 0.453 nan 8.310 nan 0.000 0.522 44 S N 3.147 118.932 115.700 0.142 0.000 2.474 44 S HA 0.027 4.497 4.470 -0.000 0.000 0.235 44 S C 0.983 175.635 174.600 0.087 0.000 0.997 44 S CA 0.586 58.838 58.200 0.087 0.000 0.949 44 S CB -0.375 62.840 63.200 0.025 0.000 0.766 44 S HN 0.761 nan 8.310 nan 0.000 0.517 45 K N 0.445 120.925 120.400 0.133 0.000 2.504 45 K HA 0.217 4.537 4.320 -0.000 0.000 0.199 45 K C -0.074 176.607 176.600 0.134 0.000 1.028 45 K CA -0.241 56.131 56.287 0.141 0.000 1.164 45 K CB -0.187 32.447 32.500 0.223 0.000 0.877 45 K HN 0.402 nan 8.250 nan 0.000 0.508 46 c N 1.842 120.509 118.600 0.111 0.000 2.285 46 c HA 0.284 4.854 4.570 -0.000 0.000 0.335 46 c C 0.468 174.645 174.090 0.144 0.000 1.267 46 c CA -0.649 55.750 56.329 0.118 0.000 1.762 46 c CB -0.366 42.176 42.510 0.055 0.000 2.365 46 c HN 0.367 nan 8.230 nan 0.000 0.527 47 S N 5.748 121.575 115.700 0.211 0.000 2.560 47 S HA 0.098 4.568 4.470 -0.000 0.000 0.284 47 S C 1.216 175.869 174.600 0.089 0.000 1.327 47 S CA -0.348 57.923 58.200 0.119 0.000 1.055 47 S CB 0.590 63.822 63.200 0.053 0.000 0.868 47 S HN 0.789 nan 8.310 nan 0.000 0.506 48 R N 1.840 122.349 120.500 0.015 0.000 2.328 48 R HA 0.037 4.376 4.340 -0.000 0.000 0.207 48 R C 1.512 177.790 176.300 -0.037 0.000 1.056 48 R CA 0.468 56.560 56.100 -0.013 0.000 1.016 48 R CB -1.018 29.254 30.300 -0.047 0.000 0.872 48 R HN 0.632 nan 8.270 nan 0.000 0.471 49 L N -0.246 120.920 121.223 -0.094 0.000 2.131 49 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 49 L C 0.287 177.018 176.870 -0.233 0.000 1.092 49 L CA 0.939 55.658 54.840 -0.202 0.000 0.759 49 L CB -0.399 41.463 42.059 -0.329 0.000 0.903 49 L HN 0.037 nan 8.230 nan 0.000 0.435 50 Y N 0.574 120.868 120.300 -0.010 0.000 2.556 50 Y HA 0.035 4.585 4.550 -0.000 0.000 0.352 50 Y C 1.838 177.741 175.900 0.005 0.000 1.006 50 Y CA -0.407 57.686 58.100 -0.010 0.000 1.277 50 Y CB 0.244 38.684 38.460 -0.034 0.000 1.136 50 Y HN -0.025 nan 8.280 nan 0.000 0.523 51 T N 0.835 115.474 114.554 0.142 0.000 2.778 51 T HA -0.289 4.061 4.350 -0.000 0.000 0.269 51 T C 2.024 176.833 174.700 0.182 0.000 1.050 51 T CA 1.516 63.699 62.100 0.137 0.000 1.137 51 T CB -0.106 68.842 68.868 0.133 0.000 0.860 51 T HN 0.734 nan 8.240 nan 0.000 0.468 52 A N -0.190 122.729 122.820 0.164 0.000 2.248 52 A HA 0.067 4.387 4.320 -0.000 0.000 0.210 52 A C 2.003 179.661 177.584 0.123 0.000 1.174 52 A CA 0.530 52.643 52.037 0.128 0.000 0.750 52 A CB -0.822 18.187 19.000 0.015 0.000 0.780 52 A HN 0.636 nan 8.150 nan 0.000 0.478 53 c N -1.964 116.719 118.600 0.140 0.000 3.243 53 c HA 0.267 4.837 4.570 -0.000 0.000 0.286 53 c C 2.057 176.191 174.090 0.075 0.000 1.373 53 c CA -0.003 56.394 56.329 0.113 0.000 1.749 53 c CB -0.681 41.882 42.510 0.089 0.000 2.313 53 c HN 0.425 nan 8.230 nan 0.000 0.644 54 V N -0.402 119.534 119.914 0.037 0.000 2.500 54 V HA -0.065 4.055 4.120 -0.000 0.000 0.243 54 V C 1.276 177.130 176.094 -0.400 0.000 1.039 54 V CA 1.698 63.861 62.300 -0.228 0.000 1.053 54 V CB -0.418 31.168 31.823 -0.394 0.000 0.695 54 V HN 0.552 nan 8.190 nan 0.000 0.463 55 Y N -1.493 118.791 120.300 -0.026 0.000 2.555 55 Y HA 0.388 4.938 4.550 -0.000 0.000 0.259 55 Y C 0.664 176.376 175.900 -0.313 0.000 1.179 55 Y CA -0.665 57.333 58.100 -0.170 0.000 1.230 55 Y CB -0.207 38.107 38.460 -0.242 0.000 1.146 55 Y HN 0.349 nan 8.280 nan 0.000 0.526 56 H N -0.641 118.466 119.070 0.062 0.000 2.651 56 H HA 0.367 4.922 4.556 -0.000 0.000 0.353 56 H C -0.338 175.026 175.328 0.061 0.000 1.178 56 H CA -1.391 54.683 56.048 0.044 0.000 1.224 56 H CB 1.106 30.881 29.762 0.022 0.000 1.702 56 H HN -0.121 nan 8.280 nan 0.000 0.550 57 K N 1.491 122.026 120.400 0.226 0.000 2.326 57 K HA 0.265 4.585 4.320 -0.000 0.000 0.275 57 K C -1.091 175.730 176.600 0.369 0.000 1.018 57 K CA -0.163 56.228 56.287 0.173 0.000 0.962 57 K CB 0.316 32.801 32.500 -0.024 0.000 0.953 57 K HN 0.409 nan 8.250 nan 0.000 0.475 58 L N 4.901 126.291 121.223 0.278 0.000 2.346 58 L HA 0.417 4.757 4.340 -0.000 0.000 0.276 58 L C -0.340 176.793 176.870 0.439 0.000 1.006 58 L CA -1.081 53.958 54.840 0.331 0.000 0.817 58 L CB 1.253 43.412 42.059 0.167 0.000 1.272 58 L HN 0.602 nan 8.230 nan 0.000 0.421 59 F N 2.855 123.045 119.950 0.400 0.000 2.472 59 F HA 0.127 4.654 4.527 -0.000 0.000 0.364 59 F C 0.428 176.336 175.800 0.180 0.000 1.090 59 F CA -0.071 58.169 58.000 0.399 0.000 1.188 59 F CB 0.612 39.803 39.000 0.320 0.000 1.105 59 F HN 0.462 nan 8.300 nan 0.000 0.536 60 D N 5.920 126.008 120.400 -0.519 0.000 2.485 60 D HA 0.246 4.886 4.640 -0.000 0.000 0.229 60 D C 0.816 176.575 176.300 -0.903 0.000 1.101 60 D CA 0.114 53.805 54.000 -0.514 0.000 0.906 60 D CB 1.556 42.203 40.800 -0.255 0.000 1.019 60 D HN 0.772 nan 8.370 nan 0.000 0.516 61 A N 2.652 124.859 122.820 -1.022 0.000 1.986 61 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 61 A C 2.023 179.240 177.584 -0.611 0.000 1.171 61 A CA 1.935 53.329 52.037 -1.072 0.000 0.640 61 A CB -0.353 17.829 19.000 -1.363 0.000 0.811 61 A HN 0.563 nan 8.150 nan 0.000 0.451 62 S N -0.888 114.584 115.700 -0.380 0.000 2.603 62 S HA -0.035 4.435 4.470 -0.000 0.000 0.229 62 S C 0.519 175.044 174.600 -0.124 0.000 0.972 62 S CA 1.059 59.152 58.200 -0.179 0.000 0.935 62 S CB -0.223 62.906 63.200 -0.118 0.000 0.769 62 S HN 0.463 nan 8.310 nan 0.000 0.536 63 D N 1.129 121.424 120.400 -0.175 0.000 2.369 63 D HA 0.222 4.862 4.640 -0.000 0.000 0.211 63 D C -0.015 176.263 176.300 -0.037 0.000 1.077 63 D CA 0.177 54.118 54.000 -0.099 0.000 0.842 63 D CB 0.745 41.475 40.800 -0.116 0.000 0.947 63 D HN 0.386 nan 8.370 nan 0.000 0.509 64 S N 0.015 115.707 115.700 -0.013 0.000 2.530 64 S HA 0.241 4.711 4.470 -0.000 0.000 0.322 64 S C 1.118 175.817 174.600 0.164 0.000 1.085 64 S CA -0.589 57.683 58.200 0.119 0.000 1.096 64 S CB 0.927 64.284 63.200 0.262 0.000 0.988 64 S HN 0.031 nan 8.310 nan 0.000 0.466 65 S N 3.266 119.044 115.700 0.130 0.000 2.603 65 S HA -0.044 4.426 4.470 -0.000 0.000 0.229 65 S C 1.324 176.012 174.600 0.146 0.000 0.972 65 S CA 0.701 58.975 58.200 0.123 0.000 0.935 65 S CB -0.369 62.880 63.200 0.083 0.000 0.769 65 S HN 0.814 nan 8.310 nan 0.000 0.536 66 S N -0.723 115.090 115.700 0.188 0.000 2.512 66 S HA 0.231 4.701 4.470 -0.000 0.000 0.216 66 S C 0.264 175.002 174.600 0.232 0.000 1.006 66 S CA -0.750 57.555 58.200 0.175 0.000 0.915 66 S CB -0.748 62.544 63.200 0.153 0.000 0.824 66 S HN 0.591 nan 8.310 nan 0.000 0.497 67 Y N 3.209 123.624 120.300 0.191 0.000 2.597 67 Y HA 0.400 4.950 4.550 -0.000 0.000 0.336 67 Y C 0.033 176.038 175.900 0.174 0.000 1.216 67 Y CA 0.048 58.294 58.100 0.244 0.000 1.463 67 Y CB 0.447 39.096 38.460 0.317 0.000 1.303 67 Y HN 0.090 nan 8.280 nan 0.000 0.576 68 K N 5.991 126.007 120.400 -0.640 0.000 2.545 68 K HA 0.149 4.469 4.320 -0.000 0.000 0.252 68 K C -0.962 175.153 176.600 -0.808 0.000 0.948 68 K CA -0.819 55.158 56.287 -0.518 0.000 0.827 68 K CB 0.460 32.838 32.500 -0.203 0.000 1.128 68 K HN 0.865 nan 8.250 nan 0.000 0.429 69 H N 3.564 122.258 119.070 -0.627 0.000 2.929 69 H HA 0.095 4.651 4.556 -0.000 0.000 0.358 69 H C -1.052 174.183 175.328 -0.155 0.000 1.111 69 H CA 1.165 57.040 56.048 -0.289 0.000 1.409 69 H CB 0.877 30.637 29.762 -0.003 0.000 1.373 69 H HN 0.740 nan 8.280 nan 0.000 0.610 70 N N 1.495 119.663 118.700 -0.887 0.000 2.710 70 N HA 0.103 4.842 4.740 -0.000 0.000 0.257 70 N C -0.527 174.613 175.510 -0.617 0.000 1.140 70 N CA 0.218 52.969 53.050 -0.498 0.000 0.953 70 N CB 1.324 39.663 38.487 -0.246 0.000 1.664 70 N HN 0.782 nan 8.380 nan 0.000 0.497 71 G N 0.309 108.938 108.800 -0.285 0.000 3.528 71 G HA2 0.072 4.032 3.960 -0.000 0.000 0.266 71 G HA3 0.072 4.032 3.960 -0.000 0.000 0.266 71 G C -0.195 174.708 174.900 0.004 0.000 1.004 71 G CA 0.054 45.073 45.100 -0.134 0.000 0.853 71 G HN 0.497 nan 8.290 nan 0.000 0.501 72 T N 1.991 116.542 114.554 -0.005 0.000 2.656 72 T HA 0.015 4.365 4.350 -0.000 0.000 0.263 72 T C 0.404 175.138 174.700 0.056 0.000 1.017 72 T CA 0.629 62.738 62.100 0.015 0.000 1.216 72 T CB 0.621 69.483 68.868 -0.011 0.000 0.989 72 T HN 0.464 nan 8.240 nan 0.000 0.507 73 E N 2.877 123.115 120.200 0.064 0.000 2.373 73 E HA 0.328 4.678 4.350 -0.000 0.000 0.267 73 E C -0.796 175.850 176.600 0.076 0.000 1.032 73 E CA -0.789 55.665 56.400 0.090 0.000 0.889 73 E CB 0.315 30.057 29.700 0.071 0.000 0.984 73 E HN 0.421 nan 8.360 nan 0.000 0.425 74 L N 1.548 122.829 121.223 0.097 0.000 2.455 74 L HA 0.560 4.900 4.340 -0.000 0.000 0.264 74 L C -0.251 176.692 176.870 0.122 0.000 0.968 74 L CA -0.841 54.065 54.840 0.109 0.000 0.827 74 L CB 1.248 43.380 42.059 0.122 0.000 1.317 74 L HN 0.523 nan 8.230 nan 0.000 0.407 75 T N -0.109 114.508 114.554 0.105 0.000 2.910 75 T HA 0.934 5.284 4.350 -0.000 0.000 0.287 75 T C -1.030 173.723 174.700 0.087 0.000 1.050 75 T CA -0.856 61.283 62.100 0.065 0.000 1.011 75 T CB 1.879 70.770 68.868 0.038 0.000 1.195 75 T HN 0.900 nan 8.240 nan 0.000 0.540 76 L N 1.352 122.593 121.223 0.030 0.000 2.830 76 L HA 0.392 4.732 4.340 -0.000 0.000 0.259 76 L C -0.733 176.162 176.870 0.042 0.000 0.943 76 L CA -0.568 54.302 54.840 0.052 0.000 0.997 76 L CB 1.799 43.869 42.059 0.018 0.000 1.427 76 L HN 0.784 nan 8.230 nan 0.000 0.456 77 R N 3.825 124.367 120.500 0.070 0.000 4.138 77 R HA 0.143 4.483 4.340 -0.000 0.000 0.206 77 R C -0.176 176.189 176.300 0.109 0.000 1.667 77 R CA -0.451 55.692 56.100 0.071 0.000 1.481 77 R CB -0.976 29.351 30.300 0.046 0.000 1.388 77 R HN 0.611 nan 8.270 nan 0.000 0.776 78 Y N 1.466 121.779 120.300 0.022 0.000 2.452 78 Y HA -0.122 4.428 4.550 -0.000 0.000 0.355 78 Y C 0.762 176.693 175.900 0.051 0.000 1.266 78 Y CA 0.466 58.598 58.100 0.054 0.000 1.514 78 Y CB 0.509 39.038 38.460 0.114 0.000 1.363 78 Y HN 0.437 nan 8.280 nan 0.000 0.677 79 S N 0.787 116.017 115.700 -0.782 0.000 2.700 79 S HA -0.023 4.447 4.470 -0.000 0.000 0.250 79 S C 0.971 175.494 174.600 -0.128 0.000 1.355 79 S CA 0.451 58.378 58.200 -0.455 0.000 0.970 79 S CB -0.263 62.573 63.200 -0.606 0.000 0.975 79 S HN 1.100 nan 8.310 nan 0.000 0.563 80 T N -0.041 114.479 114.554 -0.057 0.000 11.819 80 T HA -0.275 4.075 4.350 -0.000 0.000 0.359 80 T C 0.790 175.539 174.700 0.081 0.000 1.503 80 T CA 2.016 64.145 62.100 0.049 0.000 2.035 80 T CB -1.657 67.282 68.868 0.119 0.000 2.410 80 T HN 1.048 nan 8.240 nan 0.000 0.441 81 G N -0.157 108.728 108.800 0.143 0.000 2.582 81 G HA2 0.571 4.530 3.960 -0.000 0.000 0.232 81 G HA3 0.571 4.530 3.960 -0.000 0.000 0.232 81 G C -0.268 174.700 174.900 0.113 0.000 1.458 81 G CA 0.474 45.643 45.100 0.114 0.000 1.062 81 G HN 0.980 nan 8.290 nan 0.000 0.566 82 T N -1.280 113.308 114.554 0.057 0.000 2.924 82 T HA 0.534 4.884 4.350 -0.000 0.000 0.291 82 T C -1.068 173.574 174.700 -0.098 0.000 1.045 82 T CA -0.353 61.753 62.100 0.010 0.000 1.015 82 T CB 1.996 70.866 68.868 0.004 0.000 1.103 82 T HN 0.568 nan 8.240 nan 0.000 0.496 83 V N 1.369 121.179 119.914 -0.172 0.000 2.656 83 V HA 0.812 4.932 4.120 -0.000 0.000 0.307 83 V C -1.014 174.922 176.094 -0.264 0.000 1.051 83 V CA -0.186 61.904 62.300 -0.350 0.000 0.893 83 V CB 1.996 33.462 31.823 -0.596 0.000 0.999 83 V HN 0.926 nan 8.190 nan 0.000 0.426 84 S N 3.578 119.117 115.700 -0.269 0.000 2.548 84 S HA 1.014 5.484 4.470 -0.000 0.000 0.286 84 S C -0.065 174.465 174.600 -0.117 0.000 1.098 84 S CA -0.004 58.114 58.200 -0.137 0.000 0.930 84 S CB 1.787 64.939 63.200 -0.080 0.000 1.070 84 S HN 1.488 nan 8.310 nan 0.000 0.480 85 G N 0.872 109.675 108.800 0.005 0.000 2.489 85 G HA2 0.666 4.626 3.960 -0.000 0.000 0.305 85 G HA3 0.666 4.626 3.960 -0.000 0.000 0.305 85 G C -2.024 172.960 174.900 0.139 0.000 1.311 85 G CA -0.742 44.375 45.100 0.029 0.000 0.813 85 G HN 0.716 nan 8.290 nan 0.000 0.480 86 F N -1.202 118.757 119.950 0.014 0.000 2.588 86 F HA 0.820 5.347 4.527 -0.000 0.000 0.314 86 F C -0.579 175.151 175.800 -0.116 0.000 1.069 86 F CA -1.605 56.372 58.000 -0.038 0.000 0.931 86 F CB 1.392 40.365 39.000 -0.044 0.000 1.260 86 F HN 0.413 nan 8.300 nan 0.000 0.465 87 L N 2.652 123.878 121.223 0.005 0.000 2.416 87 L HA 0.460 4.800 4.340 -0.000 0.000 0.272 87 L C -0.008 176.737 176.870 -0.209 0.000 1.161 87 L CA 0.167 54.895 54.840 -0.188 0.000 0.845 87 L CB 1.187 43.159 42.059 -0.146 0.000 1.119 87 L HN 0.835 nan 8.230 nan 0.000 0.464 88 S N 2.091 117.485 115.700 -0.510 0.000 2.627 88 S HA 0.484 4.954 4.470 -0.000 0.000 0.283 88 S C -1.211 173.056 174.600 -0.555 0.000 1.127 88 S CA -0.662 57.242 58.200 -0.493 0.000 0.863 88 S CB 2.496 65.380 63.200 -0.525 0.000 1.121 88 S HN 0.556 nan 8.310 nan 0.000 0.479 89 Q N 1.290 120.916 119.800 -0.290 0.000 2.347 89 Q HA 0.553 4.893 4.340 -0.000 0.000 0.271 89 Q C -2.084 174.003 176.000 0.145 0.000 1.064 89 Q CA -0.418 55.349 55.803 -0.059 0.000 0.800 89 Q CB 1.885 30.561 28.738 -0.105 0.000 1.304 89 Q HN 0.738 nan 8.270 nan 0.000 0.438 90 D N 1.699 122.270 120.400 0.284 0.000 2.725 90 D HA 0.302 4.942 4.640 -0.000 0.000 0.292 90 D C -0.970 175.412 176.300 0.136 0.000 1.288 90 D CA -0.464 53.697 54.000 0.269 0.000 0.784 90 D CB 1.307 42.368 40.800 0.435 0.000 1.308 90 D HN 0.662 nan 8.370 nan 0.000 0.429 91 I N -0.538 120.094 120.570 0.105 0.000 2.472 91 I HA 0.550 4.719 4.170 -0.000 0.000 0.290 91 I C -0.242 175.874 176.117 -0.001 0.000 1.016 91 I CA -0.436 60.893 61.300 0.048 0.000 1.348 91 I CB 0.964 38.998 38.000 0.058 0.000 1.417 91 I HN 0.186 nan 8.210 nan 0.000 0.521 92 I N 4.646 125.198 120.570 -0.030 0.000 2.465 92 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 92 I C -0.340 175.771 176.117 -0.011 0.000 1.014 92 I CA -0.432 60.832 61.300 -0.061 0.000 1.093 92 I CB 2.319 40.243 38.000 -0.127 0.000 1.267 92 I HN 0.639 nan 8.210 nan 0.000 0.431 93 T N 5.764 120.324 114.554 0.011 0.000 2.743 93 T HA 0.419 4.768 4.350 -0.000 0.000 0.292 93 T C -0.243 174.488 174.700 0.052 0.000 0.972 93 T CA -0.376 61.743 62.100 0.032 0.000 0.967 93 T CB 1.101 69.993 68.868 0.041 0.000 0.926 93 T HN 0.205 nan 8.240 nan 0.000 0.459 94 V N 2.866 122.813 119.914 0.055 0.000 2.357 94 V HA 0.580 4.700 4.120 -0.000 0.000 0.281 94 V C 0.901 177.024 176.094 0.048 0.000 1.015 94 V CA -0.879 61.469 62.300 0.081 0.000 0.827 94 V CB 0.961 32.844 31.823 0.099 0.000 1.018 94 V HN 1.159 nan 8.190 nan 0.000 0.432 95 G N 3.648 112.475 108.800 0.045 0.000 2.372 95 G HA2 0.100 4.060 3.960 -0.000 0.000 0.290 95 G HA3 0.100 4.060 3.960 -0.000 0.000 0.290 95 G C 1.192 176.107 174.900 0.025 0.000 0.965 95 G CA 0.670 45.785 45.100 0.025 0.000 1.263 95 G HN 2.306 nan 8.290 nan 0.000 0.498 96 G N -1.207 107.611 108.800 0.030 0.000 2.168 96 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.263 96 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.263 96 G C 0.436 175.350 174.900 0.023 0.000 0.977 96 G CA 0.636 45.751 45.100 0.026 0.000 0.659 96 G HN 1.330 nan 8.290 nan 0.000 0.533 97 I N 1.541 122.126 120.570 0.024 0.000 2.441 97 I HA 0.502 4.672 4.170 -0.000 0.000 0.295 97 I C 0.387 176.515 176.117 0.018 0.000 0.994 97 I CA -0.337 60.974 61.300 0.018 0.000 1.144 97 I CB 2.124 40.134 38.000 0.017 0.000 1.314 97 I HN 0.207 nan 8.210 nan 0.000 0.445 98 T N 3.526 118.088 114.554 0.013 0.000 2.786 98 T HA 0.647 4.997 4.350 -0.000 0.000 0.283 98 T C -0.767 173.936 174.700 0.005 0.000 0.992 98 T CA -0.775 61.333 62.100 0.013 0.000 0.954 98 T CB 1.710 70.589 68.868 0.019 0.000 0.934 98 T HN 0.321 nan 8.240 nan 0.000 0.440 99 V N 2.767 122.682 119.914 0.000 0.000 2.841 99 V HA 0.604 4.724 4.120 -0.000 0.000 0.310 99 V C -0.316 175.776 176.094 -0.003 0.000 1.090 99 V CA -0.497 61.799 62.300 -0.007 0.000 0.930 99 V CB 2.432 34.244 31.823 -0.019 0.000 1.014 99 V HN 1.108 nan 8.190 nan 0.000 0.425 100 T N 5.896 120.451 114.554 0.001 0.000 2.752 100 T HA 0.414 4.764 4.350 -0.000 0.000 0.295 100 T C -0.395 174.310 174.700 0.008 0.000 0.923 100 T CA 0.327 62.435 62.100 0.013 0.000 1.112 100 T CB 0.714 69.589 68.868 0.011 0.000 0.884 100 T HN 0.781 nan 8.240 nan 0.000 0.525 101 Q N 3.020 122.836 119.800 0.027 0.000 2.413 101 Q HA 0.670 5.010 4.340 -0.000 0.000 0.276 101 Q C -1.196 174.865 176.000 0.102 0.000 1.099 101 Q CA -0.848 54.974 55.803 0.032 0.000 0.814 101 Q CB 1.626 30.361 28.738 -0.005 0.000 1.379 101 Q HN 0.509 nan 8.270 nan 0.000 0.436 102 M N 3.995 123.619 119.600 0.039 0.000 2.157 102 M HA 0.569 5.049 4.480 -0.000 0.000 0.354 102 M C -1.550 174.755 176.300 0.009 0.000 1.170 102 M CA -0.302 54.989 55.300 -0.015 0.000 1.060 102 M CB 0.619 33.168 32.600 -0.084 0.000 1.615 102 M HN 0.579 nan 8.290 nan 0.000 0.460 103 F N 1.323 121.130 119.950 -0.238 0.000 2.650 103 F HA 0.991 5.518 4.527 -0.000 0.000 0.320 103 F C -0.246 175.344 175.800 -0.350 0.000 1.091 103 F CA -1.614 56.184 58.000 -0.337 0.000 0.962 103 F CB 0.896 39.690 39.000 -0.344 0.000 1.363 103 F HN 0.537 nan 8.300 nan 0.000 0.482 104 G N 0.471 109.040 108.800 -0.385 0.000 2.416 104 G HA2 0.533 4.493 3.960 -0.000 0.000 0.324 104 G HA3 0.533 4.493 3.960 -0.000 0.000 0.324 104 G C -1.543 173.284 174.900 -0.122 0.000 1.194 104 G CA -0.758 44.127 45.100 -0.359 0.000 0.922 104 G HN 0.679 nan 8.290 nan 0.000 0.467 105 E N 1.067 121.000 120.200 -0.446 0.000 2.227 105 E HA 0.307 4.657 4.350 -0.000 0.000 0.282 105 E C -0.482 175.935 176.600 -0.306 0.000 1.015 105 E CA -0.550 55.618 56.400 -0.387 0.000 0.823 105 E CB 2.467 31.720 29.700 -0.745 0.000 1.081 105 E HN 0.173 nan 8.360 nan 0.000 0.396 106 V N 3.208 123.026 119.914 -0.160 0.000 2.432 106 V HA 0.044 4.164 4.120 -0.000 0.000 0.275 106 V C 1.225 177.206 176.094 -0.189 0.000 1.043 106 V CA 0.112 62.278 62.300 -0.224 0.000 0.925 106 V CB 1.097 32.706 31.823 -0.357 0.000 0.985 106 V HN 0.923 nan 8.190 nan 0.000 0.466 107 T N 0.917 115.368 114.554 -0.171 0.000 2.990 107 T HA 0.307 4.657 4.350 -0.000 0.000 0.249 107 T C 0.338 174.829 174.700 -0.348 0.000 1.039 107 T CA -0.045 61.992 62.100 -0.105 0.000 1.036 107 T CB 0.306 69.213 68.868 0.066 0.000 0.994 107 T HN 0.630 nan 8.240 nan 0.000 0.489 108 E N 1.335 121.214 120.200 -0.535 0.000 2.308 108 E HA 0.652 5.002 4.350 -0.000 0.000 0.275 108 E C -0.989 175.136 176.600 -0.791 0.000 0.890 108 E CA -0.820 54.960 56.400 -1.034 0.000 0.754 108 E CB 2.583 31.894 29.700 -0.648 0.000 1.207 108 E HN 0.550 nan 8.360 nan 0.000 0.426 109 M N -0.354 118.745 119.600 -0.834 0.000 2.523 109 M HA 0.516 4.995 4.480 -0.000 0.000 0.287 109 M C -3.192 172.988 176.300 -0.199 0.000 1.160 109 M CA -1.995 52.978 55.300 -0.544 0.000 0.902 109 M CB 1.818 33.916 32.600 -0.836 0.000 1.752 109 M HN 0.051 nan 8.290 nan 0.000 0.504 110 P HA 0.298 nan 4.420 nan 0.000 0.272 110 P C 0.318 177.748 177.300 0.217 0.000 1.230 110 P CA -0.030 63.162 63.100 0.154 0.000 0.788 110 P CB 0.778 32.600 31.700 0.203 0.000 0.949 111 A N 2.662 125.587 122.820 0.174 0.000 1.908 111 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 111 A C 0.868 178.537 177.584 0.141 0.000 1.181 111 A CA 1.380 53.507 52.037 0.149 0.000 0.627 111 A CB -0.958 18.106 19.000 0.106 0.000 0.818 111 A HN 0.489 nan 8.150 nan 0.000 0.445 112 L N -0.438 120.862 121.223 0.128 0.000 2.317 112 L HA 0.331 4.671 4.340 -0.000 0.000 0.281 112 L C -1.794 175.081 176.870 0.007 0.000 1.024 112 L CA -1.757 53.112 54.840 0.047 0.000 0.810 112 L CB 2.026 44.109 42.059 0.039 0.000 1.240 112 L HN 0.095 nan 8.230 nan 0.000 0.427 113 P HA 0.088 nan 4.420 nan 0.000 0.275 113 P C 1.129 178.205 177.300 -0.374 0.000 1.310 113 P CA 0.053 62.980 63.100 -0.288 0.000 0.904 113 P CB 0.274 31.817 31.700 -0.261 0.000 1.381 114 F N -0.216 119.647 119.950 -0.144 0.000 2.192 114 F HA -0.086 4.441 4.527 -0.000 0.000 0.301 114 F C 2.627 178.286 175.800 -0.234 0.000 1.079 114 F CA 1.231 59.076 58.000 -0.258 0.000 1.303 114 F CB -1.054 37.767 39.000 -0.298 0.000 1.024 114 F HN -0.122 nan 8.300 nan 0.000 0.494 115 M N -0.235 119.396 119.600 0.052 0.000 2.394 115 M HA -0.115 4.365 4.480 -0.000 0.000 0.264 115 M C 1.829 178.147 176.300 0.028 0.000 1.073 115 M CA 1.221 56.584 55.300 0.104 0.000 1.111 115 M CB -0.189 32.471 32.600 0.100 0.000 1.401 115 M HN 0.241 nan 8.290 nan 0.000 0.448 116 L N -0.214 120.972 121.223 -0.062 0.000 2.291 116 L HA 0.059 4.399 4.340 -0.000 0.000 0.214 116 L C 1.178 177.949 176.870 -0.164 0.000 1.120 116 L CA -0.397 54.388 54.840 -0.092 0.000 0.799 116 L CB -0.752 41.264 42.059 -0.072 0.000 0.925 116 L HN 0.139 nan 8.230 nan 0.000 0.446 117 A N 0.487 123.130 122.820 -0.295 0.000 2.488 117 A HA 0.045 4.365 4.320 -0.000 0.000 0.249 117 A C 1.071 178.365 177.584 -0.484 0.000 1.083 117 A CA -0.175 51.456 52.037 -0.677 0.000 0.768 117 A CB 0.219 18.334 19.000 -1.476 0.000 1.017 117 A HN 0.174 nan 8.150 nan 0.000 0.496 118 E N 1.448 121.366 120.200 -0.471 0.000 2.481 118 E HA 0.040 4.390 4.350 -0.000 0.000 0.195 118 E C -0.103 176.207 176.600 -0.482 0.000 1.047 118 E CA 0.395 56.516 56.400 -0.466 0.000 0.867 118 E CB -0.180 29.170 29.700 -0.583 0.000 0.858 118 E HN 0.715 nan 8.360 nan 0.000 0.513 119 F N -0.814 118.814 119.950 -0.536 0.000 2.518 119 F HA 0.467 4.993 4.527 -0.000 0.000 0.338 119 F C 1.005 176.790 175.800 -0.025 0.000 1.065 119 F CA -1.261 56.469 58.000 -0.451 0.000 1.012 119 F CB 0.467 39.151 39.000 -0.527 0.000 1.297 119 F HN -0.368 nan 8.300 nan 0.000 0.489 120 D N -0.702 119.798 120.400 0.165 0.000 2.379 120 D HA 0.282 4.922 4.640 -0.000 0.000 0.218 120 D C 0.821 177.134 176.300 0.021 0.000 1.006 120 D CA 0.881 54.965 54.000 0.141 0.000 0.893 120 D CB 0.950 41.960 40.800 0.350 0.000 1.019 120 D HN 0.733 nan 8.370 nan 0.000 0.503 121 G N -0.066 108.817 108.800 0.138 0.000 2.947 121 G HA2 0.521 4.481 3.960 -0.000 0.000 0.293 121 G HA3 0.521 4.481 3.960 -0.000 0.000 0.293 121 G C -1.641 173.347 174.900 0.146 0.000 1.243 121 G CA -0.297 44.846 45.100 0.072 0.000 0.802 121 G HN -0.042 nan 8.290 nan 0.000 0.560 122 V N -0.384 119.563 119.914 0.055 0.000 2.808 122 V HA 0.558 4.678 4.120 -0.000 0.000 0.308 122 V C -0.789 175.252 176.094 -0.089 0.000 1.099 122 V CA -0.635 61.671 62.300 0.010 0.000 0.920 122 V CB 1.968 33.871 31.823 0.132 0.000 1.014 122 V HN 0.561 nan 8.190 nan 0.000 0.425 123 V N 3.283 123.057 119.914 -0.233 0.000 2.313 123 V HA 0.533 4.653 4.120 -0.000 0.000 0.278 123 V C 0.866 176.899 176.094 -0.103 0.000 1.017 123 V CA -0.362 61.798 62.300 -0.233 0.000 0.823 123 V CB 1.493 33.055 31.823 -0.436 0.000 1.010 123 V HN 1.020 nan 8.190 nan 0.000 0.443 124 G N 5.562 114.331 108.800 -0.051 0.000 2.334 124 G HA2 0.287 4.247 3.960 -0.000 0.000 0.261 124 G HA3 0.287 4.247 3.960 -0.000 0.000 0.261 124 G C 0.536 175.425 174.900 -0.017 0.000 1.257 124 G CA -0.324 44.773 45.100 -0.004 0.000 0.935 124 G HN 0.560 nan 8.290 nan 0.000 0.480 125 M N 3.055 122.640 119.600 -0.025 0.000 2.475 125 M HA 0.190 4.670 4.480 -0.000 0.000 0.283 125 M C 1.261 177.629 176.300 0.114 0.000 1.165 125 M CA -0.495 54.734 55.300 -0.118 0.000 0.976 125 M CB 0.303 32.697 32.600 -0.345 0.000 1.428 125 M HN 0.515 nan 8.290 nan 0.000 0.495 126 G N 0.086 108.986 108.800 0.166 0.000 2.525 126 G HA2 0.511 4.471 3.960 -0.000 0.000 0.287 126 G HA3 0.511 4.471 3.960 -0.000 0.000 0.287 126 G C -0.710 174.257 174.900 0.111 0.000 1.350 126 G CA -0.485 44.784 45.100 0.282 0.000 1.039 126 G HN 0.129 nan 8.290 nan 0.000 0.513 127 F N -1.002 118.972 119.950 0.040 0.000 2.370 127 F HA 0.336 4.863 4.527 -0.000 0.000 0.324 127 F C 1.664 177.467 175.800 0.005 0.000 1.116 127 F CA -0.631 57.365 58.000 -0.007 0.000 1.123 127 F CB 1.346 40.272 39.000 -0.124 0.000 1.238 127 F HN 0.297 nan 8.300 nan 0.000 0.536 128 I N 0.756 121.440 120.570 0.191 0.000 2.264 128 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 128 I C 1.739 177.905 176.117 0.081 0.000 1.111 128 I CA 1.465 62.824 61.300 0.099 0.000 1.382 128 I CB -0.055 37.988 38.000 0.071 0.000 1.060 128 I HN 0.690 nan 8.210 nan 0.000 0.418 129 E N 0.467 120.722 120.200 0.091 0.000 2.233 129 E HA -0.294 4.056 4.350 -0.000 0.000 0.199 129 E C 1.671 178.295 176.600 0.040 0.000 1.004 129 E CA 1.313 57.736 56.400 0.038 0.000 0.819 129 E CB -0.097 29.596 29.700 -0.012 0.000 0.738 129 E HN 0.635 nan 8.360 nan 0.000 0.478 130 Q N -0.779 119.063 119.800 0.070 0.000 2.219 130 Q HA 0.333 4.673 4.340 -0.000 0.000 0.209 130 Q C -0.370 175.671 176.000 0.068 0.000 0.854 130 Q CA -0.194 55.653 55.803 0.072 0.000 0.960 130 Q CB 1.147 29.942 28.738 0.095 0.000 1.116 130 Q HN 0.123 nan 8.270 nan 0.000 0.500 131 A N 1.103 123.950 122.820 0.045 0.000 2.450 131 A HA 0.258 4.578 4.320 -0.000 0.000 0.255 131 A C -0.117 177.463 177.584 -0.007 0.000 1.096 131 A CA -0.403 51.634 52.037 0.000 0.000 0.778 131 A CB 0.057 19.044 19.000 -0.022 0.000 1.031 131 A HN 0.160 nan 8.150 nan 0.000 0.494 132 I N 1.897 122.451 120.570 -0.026 0.000 2.648 132 I HA 0.326 4.496 4.170 -0.000 0.000 0.284 132 I C 1.570 177.666 176.117 -0.035 0.000 1.153 132 I CA 1.666 62.969 61.300 0.006 0.000 1.426 132 I CB 0.409 38.445 38.000 0.061 0.000 1.381 132 I HN 1.068 nan 8.210 nan 0.000 0.571 133 G N 5.741 114.538 108.800 -0.006 0.000 2.203 133 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.263 133 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.263 133 G C 0.764 175.647 174.900 -0.029 0.000 1.012 133 G CA 0.530 45.619 45.100 -0.018 0.000 0.749 133 G HN 1.091 nan 8.290 nan 0.000 0.512 134 R N -3.365 117.123 120.500 -0.021 0.000 3.484 134 R HA -0.170 4.170 4.340 -0.000 0.000 0.260 134 R C 0.104 176.385 176.300 -0.032 0.000 1.053 134 R CA 0.819 56.909 56.100 -0.017 0.000 0.703 134 R CB -2.685 27.611 30.300 -0.008 0.000 1.089 134 R HN 0.854 nan 8.270 nan 0.000 0.459 135 V N 1.302 121.181 119.914 -0.059 0.000 2.811 135 V HA 0.091 4.211 4.120 -0.000 0.000 0.302 135 V C 1.184 177.244 176.094 -0.057 0.000 1.063 135 V CA 0.361 62.616 62.300 -0.076 0.000 1.088 135 V CB 1.629 33.373 31.823 -0.130 0.000 0.982 135 V HN 0.393 nan 8.190 nan 0.000 0.485 136 T N 7.458 121.984 114.554 -0.046 0.000 2.769 136 T HA 0.196 4.546 4.350 -0.000 0.000 0.293 136 T C -2.246 172.434 174.700 -0.033 0.000 0.931 136 T CA -0.524 61.559 62.100 -0.028 0.000 1.139 136 T CB 0.691 69.544 68.868 -0.025 0.000 0.881 136 T HN 0.504 nan 8.240 nan 0.000 0.532 137 P HA 0.136 nan 4.420 nan 0.000 0.269 137 P C 1.167 178.468 177.300 0.002 0.000 1.217 137 P CA -0.342 62.752 63.100 -0.009 0.000 0.783 137 P CB 0.578 32.294 31.700 0.027 0.000 0.898 138 I N 1.405 121.976 120.570 0.001 0.000 2.286 138 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 138 I C 1.750 177.895 176.117 0.046 0.000 1.115 138 I CA 1.365 62.670 61.300 0.009 0.000 1.392 138 I CB -0.161 37.839 38.000 0.000 0.000 1.065 138 I HN 0.265 nan 8.210 nan 0.000 0.418 139 F N 1.811 121.718 119.950 -0.072 0.000 2.186 139 F HA -0.250 4.277 4.527 -0.000 0.000 0.299 139 F C 1.858 177.651 175.800 -0.012 0.000 1.090 139 F CA 1.918 59.882 58.000 -0.060 0.000 1.307 139 F CB -0.137 38.803 39.000 -0.102 0.000 1.019 139 F HN 0.153 nan 8.300 nan 0.000 0.489 140 D N -0.058 120.336 120.400 -0.010 0.000 2.117 140 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 140 D C 1.774 177.999 176.300 -0.126 0.000 0.987 140 D CA 1.342 55.296 54.000 -0.077 0.000 0.829 140 D CB -0.523 40.279 40.800 0.003 0.000 0.961 140 D HN 0.240 nan 8.370 nan 0.000 0.460 141 N N -0.073 118.574 118.700 -0.088 0.000 2.084 141 N HA -0.042 4.698 4.740 -0.000 0.000 0.190 141 N C 1.703 177.144 175.510 -0.115 0.000 1.030 141 N CA 0.645 53.648 53.050 -0.079 0.000 0.849 141 N CB -0.066 38.391 38.487 -0.049 0.000 1.012 141 N HN 0.141 nan 8.380 nan 0.000 0.423 142 I N 0.248 120.722 120.570 -0.160 0.000 2.286 142 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 142 I C 1.498 177.468 176.117 -0.245 0.000 1.115 142 I CA 0.571 61.763 61.300 -0.179 0.000 1.392 142 I CB -0.181 37.711 38.000 -0.180 0.000 1.065 142 I HN 0.196 nan 8.210 nan 0.000 0.418 143 I N 0.478 120.821 120.570 -0.378 0.000 2.361 143 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 143 I C 2.596 178.615 176.117 -0.162 0.000 1.133 143 I CA 1.410 62.515 61.300 -0.325 0.000 1.413 143 I CB -1.066 36.715 38.000 -0.366 0.000 1.073 143 I HN 0.162 nan 8.210 nan 0.000 0.424 144 S N 0.870 116.492 115.700 -0.130 0.000 2.399 144 S HA -0.209 4.261 4.470 -0.000 0.000 0.231 144 S C 1.738 176.301 174.600 -0.060 0.000 1.022 144 S CA 1.128 59.282 58.200 -0.077 0.000 0.983 144 S CB -0.309 62.855 63.200 -0.061 0.000 0.803 144 S HN 0.660 nan 8.310 nan 0.000 0.480 145 Q N 0.915 120.675 119.800 -0.066 0.000 2.472 145 Q HA 0.226 4.565 4.340 -0.000 0.000 0.208 145 Q C 1.041 177.017 176.000 -0.039 0.000 0.958 145 Q CA 0.500 56.276 55.803 -0.045 0.000 0.932 145 Q CB -0.564 28.150 28.738 -0.039 0.000 1.007 145 Q HN 0.375 nan 8.270 nan 0.000 0.508 146 G N 1.507 110.277 108.800 -0.050 0.000 2.338 146 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.296 146 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.296 146 G C 0.524 175.409 174.900 -0.024 0.000 1.040 146 G CA 0.480 45.558 45.100 -0.037 0.000 1.004 146 G HN 0.681 nan 8.290 nan 0.000 0.509 147 V N -3.140 116.758 119.914 -0.027 0.000 3.635 147 V HA 0.497 4.617 4.120 -0.000 0.000 0.266 147 V C 1.335 177.429 176.094 0.000 0.000 1.316 147 V CA 0.166 62.459 62.300 -0.011 0.000 1.060 147 V CB 0.059 31.877 31.823 -0.009 0.000 0.820 147 V HN 0.348 nan 8.190 nan 0.000 0.447 148 L N 1.740 122.959 121.223 -0.006 0.000 2.360 148 L HA 0.301 4.641 4.340 -0.000 0.000 0.276 148 L C 1.610 178.501 176.870 0.035 0.000 1.121 148 L CA 0.003 54.857 54.840 0.024 0.000 0.845 148 L CB 0.863 42.938 42.059 0.026 0.000 1.143 148 L HN 0.182 nan 8.230 nan 0.000 0.452 149 K N 1.834 122.263 120.400 0.050 0.000 2.074 149 K HA -0.111 4.209 4.320 -0.000 0.000 0.209 149 K C 0.130 176.762 176.600 0.053 0.000 1.048 149 K CA 1.411 57.727 56.287 0.047 0.000 0.926 149 K CB 0.107 32.640 32.500 0.054 0.000 0.713 149 K HN 0.608 nan 8.250 nan 0.000 0.444 150 E N -0.346 119.900 120.200 0.078 0.000 2.408 150 E HA 0.049 4.399 4.350 -0.000 0.000 0.275 150 E C -1.414 175.271 176.600 0.143 0.000 0.935 150 E CA -0.526 55.926 56.400 0.085 0.000 0.775 150 E CB 1.729 31.473 29.700 0.072 0.000 1.277 150 E HN -0.084 nan 8.360 nan 0.000 0.455 151 D N 2.122 122.608 120.400 0.143 0.000 2.934 151 D HA 0.159 4.799 4.640 -0.000 0.000 0.237 151 D C -0.884 175.614 176.300 0.329 0.000 1.158 151 D CA 0.039 54.185 54.000 0.244 0.000 0.971 151 D CB -0.347 40.552 40.800 0.165 0.000 1.123 151 D HN 0.265 nan 8.370 nan 0.000 0.467 152 V N -1.101 119.016 119.914 0.339 0.000 3.188 152 V HA 0.852 4.972 4.120 -0.000 0.000 0.305 152 V C -1.272 174.906 176.094 0.140 0.000 1.232 152 V CA -1.171 61.193 62.300 0.106 0.000 1.043 152 V CB 1.903 33.702 31.823 -0.040 0.000 1.068 152 V HN 0.038 nan 8.190 nan 0.000 0.439 153 F N -0.223 119.647 119.950 -0.134 0.000 2.601 153 F HA 0.955 5.482 4.527 -0.000 0.000 0.309 153 F C -0.452 175.316 175.800 -0.054 0.000 1.089 153 F CA -0.708 57.194 58.000 -0.162 0.000 0.940 153 F CB 1.609 40.357 39.000 -0.420 0.000 1.273 153 F HN 0.572 nan 8.300 nan 0.000 0.450 154 S N 1.265 117.039 115.700 0.123 0.000 2.568 154 S HA 0.769 5.239 4.470 -0.000 0.000 0.293 154 S C -1.659 172.856 174.600 -0.142 0.000 1.089 154 S CA -0.579 57.642 58.200 0.035 0.000 0.945 154 S CB 1.650 64.911 63.200 0.101 0.000 1.077 154 S HN 0.486 nan 8.310 nan 0.000 0.485 155 F N 1.870 121.593 119.950 -0.378 0.000 2.520 155 F HA 0.522 5.049 4.527 -0.000 0.000 0.322 155 F C -0.676 174.728 175.800 -0.660 0.000 1.103 155 F CA -0.759 56.979 58.000 -0.436 0.000 0.926 155 F CB 1.404 40.147 39.000 -0.428 0.000 1.154 155 F HN 0.582 nan 8.300 nan 0.000 0.453 156 Y N 4.175 124.251 120.300 -0.374 0.000 2.338 156 Y HA 0.490 5.040 4.550 -0.000 0.000 0.333 156 Y C -1.948 173.962 175.900 0.017 0.000 0.968 156 Y CA -1.618 56.364 58.100 -0.198 0.000 1.123 156 Y CB 0.891 39.337 38.460 -0.022 0.000 1.165 156 Y HN 0.576 nan 8.280 nan 0.000 0.452 157 Y N 5.872 125.738 120.300 -0.724 0.000 2.328 157 Y HA 0.258 4.808 4.550 -0.000 0.000 0.333 157 Y C 0.027 175.467 175.900 -0.767 0.000 0.958 157 Y CA -1.250 56.389 58.100 -0.768 0.000 1.167 157 Y CB 1.517 39.444 38.460 -0.888 0.000 1.151 157 Y HN 0.638 nan 8.280 nan 0.000 0.470 158 N N 2.593 121.021 118.700 -0.453 0.000 2.463 158 N HA 0.272 5.012 4.740 -0.000 0.000 0.270 158 N C -0.795 174.740 175.510 0.042 0.000 1.205 158 N CA -0.465 52.443 53.050 -0.238 0.000 0.974 158 N CB 0.790 39.227 38.487 -0.083 0.000 1.197 158 N HN 0.586 nan 8.380 nan 0.000 0.504 159 R N 0.593 121.130 120.500 0.061 0.000 2.357 159 R HA 0.169 4.509 4.340 -0.000 0.000 0.296 159 R C -0.567 175.770 176.300 0.061 0.000 1.052 159 R CA -0.602 55.551 56.100 0.089 0.000 0.988 159 R CB 0.415 30.765 30.300 0.082 0.000 1.025 159 R HN 0.537 nan 8.270 nan 0.000 0.469 160 D N 0.543 120.967 120.400 0.041 0.000 2.455 160 D HA -0.021 4.619 4.640 -0.000 0.000 0.241 160 D C -0.533 175.773 176.300 0.010 0.000 1.138 160 D CA 0.752 54.746 54.000 -0.010 0.000 0.877 160 D CB 0.847 41.608 40.800 -0.064 0.000 1.187 160 D HN 0.342 nan 8.370 nan 0.000 0.451 161 S N 1.488 117.190 115.700 0.003 0.000 2.512 161 S HA 0.414 4.884 4.470 -0.000 0.000 0.161 161 S C -0.087 174.516 174.600 0.004 0.000 1.383 161 S CA -0.009 58.199 58.200 0.014 0.000 1.248 161 S CB -0.507 62.712 63.200 0.031 0.000 1.488 161 S HN 0.571 nan 8.310 nan 0.000 0.382 166 G N 2.027 110.848 108.800 0.036 0.000 2.494 166 G HA2 0.516 4.476 3.960 -0.000 0.000 0.216 166 G HA3 0.516 4.476 3.960 -0.000 0.000 0.216 166 G C 0.537 175.478 174.900 0.069 0.000 1.140 166 G CA 0.708 45.811 45.100 0.004 0.000 0.801 166 G HN 1.339 nan 8.290 nan 0.000 0.536 167 G N -1.731 107.118 108.800 0.082 0.000 2.322 167 G HA2 0.486 4.446 3.960 -0.000 0.000 0.295 167 G HA3 0.486 4.446 3.960 -0.000 0.000 0.295 167 G C -2.019 172.973 174.900 0.154 0.000 1.369 167 G CA -0.263 44.895 45.100 0.095 0.000 0.821 167 G HN 0.477 nan 8.290 nan 0.000 0.536 168 Q N -0.522 119.376 119.800 0.162 0.000 2.378 168 Q HA 0.551 4.891 4.340 -0.000 0.000 0.262 168 Q C -1.810 174.123 176.000 -0.112 0.000 0.978 168 Q CA -0.749 55.088 55.803 0.056 0.000 0.918 168 Q CB 1.995 30.819 28.738 0.144 0.000 1.415 168 Q HN 0.625 nan 8.270 nan 0.000 0.409 169 I N 3.099 123.483 120.570 -0.308 0.000 2.412 169 I HA 0.477 4.647 4.170 -0.000 0.000 0.296 169 I C -0.597 175.351 176.117 -0.282 0.000 0.987 169 I CA -1.141 59.824 61.300 -0.559 0.000 1.180 169 I CB 2.012 39.427 38.000 -0.975 0.000 1.340 169 I HN 0.364 nan 8.210 nan 0.000 0.455 170 V N 7.195 127.015 119.914 -0.157 0.000 2.378 170 V HA 0.364 4.484 4.120 -0.000 0.000 0.288 170 V C 0.005 176.120 176.094 0.035 0.000 1.016 170 V CA -0.556 61.741 62.300 -0.005 0.000 0.840 170 V CB 1.571 33.469 31.823 0.125 0.000 0.994 170 V HN 0.468 nan 8.190 nan 0.000 0.431 171 L N 4.744 125.996 121.223 0.050 0.000 2.265 171 L HA 0.653 4.993 4.340 -0.000 0.000 0.288 171 L C 1.294 178.296 176.870 0.221 0.000 1.058 171 L CA 0.406 55.357 54.840 0.186 0.000 0.809 171 L CB 0.944 43.110 42.059 0.179 0.000 1.179 171 L HN 0.929 nan 8.230 nan 0.000 0.429 172 G N 2.174 111.157 108.800 0.305 0.000 2.194 172 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.236 172 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.236 172 G C 0.247 175.243 174.900 0.161 0.000 0.987 172 G CA -0.179 45.054 45.100 0.223 0.000 0.635 172 G HN 1.167 nan 8.290 nan 0.000 0.520 173 G N -1.534 107.358 108.800 0.154 0.000 2.435 173 G HA2 0.699 4.659 3.960 -0.000 0.000 0.296 173 G HA3 0.699 4.659 3.960 -0.000 0.000 0.296 173 G C -0.997 174.007 174.900 0.173 0.000 1.240 173 G CA 0.761 45.943 45.100 0.137 0.000 0.872 173 G HN 1.128 nan 8.290 nan 0.000 0.480 174 S N -0.533 115.305 115.700 0.231 0.000 2.599 174 S HA 0.640 5.110 4.470 -0.000 0.000 0.287 174 S C -1.816 172.996 174.600 0.353 0.000 1.105 174 S CA -0.492 57.937 58.200 0.382 0.000 0.899 174 S CB 2.095 65.570 63.200 0.460 0.000 1.100 174 S HN 0.603 nan 8.310 nan 0.000 0.482 175 D N 1.359 122.001 120.400 0.403 0.000 2.464 175 D HA 0.409 5.049 4.640 -0.000 0.000 0.243 175 D C -1.982 174.272 176.300 -0.076 0.000 1.104 175 D CA -2.261 51.843 54.000 0.173 0.000 0.883 175 D CB 1.399 42.331 40.800 0.220 0.000 1.050 175 D HN 0.007 nan 8.370 nan 0.000 0.524 176 P HA -0.174 nan 4.420 nan 0.000 0.218 176 P C 1.137 177.971 177.300 -0.776 0.000 1.146 176 P CA 1.129 63.709 63.100 -0.865 0.000 0.820 176 P CB 0.309 31.733 31.700 -0.461 0.000 0.778 177 Q N -1.916 117.559 119.800 -0.541 0.000 2.297 177 Q HA -0.133 4.206 4.340 -0.000 0.000 0.204 177 Q C 0.966 176.561 176.000 -0.675 0.000 0.962 177 Q CA 1.081 56.540 55.803 -0.573 0.000 0.879 177 Q CB -0.437 27.950 28.738 -0.585 0.000 0.947 177 Q HN 0.603 nan 8.270 nan 0.000 0.462 178 H N -1.273 117.578 119.070 -0.365 0.000 2.542 178 H HA 0.123 4.679 4.556 -0.000 0.000 0.283 178 H C -0.749 174.490 175.328 -0.148 0.000 1.059 178 H CA -0.393 55.441 56.048 -0.356 0.000 1.162 178 H CB 0.301 29.730 29.762 -0.556 0.000 1.539 178 H HN 0.179 nan 8.280 nan 0.000 0.543 179 Y N -2.218 117.892 120.300 -0.316 0.000 2.625 179 Y HA 0.547 5.097 4.550 -0.000 0.000 0.338 179 Y C -1.226 174.526 175.900 -0.247 0.000 1.123 179 Y CA -1.579 56.346 58.100 -0.292 0.000 1.046 179 Y CB 1.397 39.515 38.460 -0.571 0.000 1.299 179 Y HN -0.129 nan 8.280 nan 0.000 0.464 180 E N 1.269 121.481 120.200 0.021 0.000 2.212 180 E HA 0.550 4.900 4.350 -0.000 0.000 0.268 180 E C 0.394 176.998 176.600 0.006 0.000 0.902 180 E CA -0.101 56.271 56.400 -0.047 0.000 0.779 180 E CB 1.658 31.346 29.700 -0.021 0.000 1.172 180 E HN 1.234 nan 8.360 nan 0.000 0.409 181 G N 3.352 112.132 108.800 -0.034 0.000 2.547 181 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.271 181 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.271 181 G C -0.594 174.313 174.900 0.012 0.000 1.209 181 G CA 0.176 45.272 45.100 -0.008 0.000 0.959 181 G HN 0.669 nan 8.290 nan 0.000 0.563 182 N N -0.911 117.791 118.700 0.002 0.000 2.265 182 N HA 0.653 5.393 4.740 -0.000 0.000 0.300 182 N C -0.454 175.017 175.510 -0.066 0.000 1.148 182 N CA -0.733 52.315 53.050 -0.004 0.000 0.772 182 N CB 1.348 39.888 38.487 0.088 0.000 1.434 182 N HN 0.424 nan 8.380 nan 0.000 0.481 183 F N 0.693 120.622 119.950 -0.035 0.000 2.496 183 F HA 0.125 4.652 4.527 -0.000 0.000 0.344 183 F C 1.011 176.732 175.800 -0.132 0.000 1.155 183 F CA 0.381 58.247 58.000 -0.222 0.000 1.302 183 F CB 0.528 39.181 39.000 -0.578 0.000 1.159 183 F HN 0.324 nan 8.300 nan 0.000 0.595 184 H N 2.687 121.728 119.070 -0.049 0.000 2.689 184 H HA 0.307 4.863 4.556 -0.000 0.000 0.346 184 H C -1.696 173.556 175.328 -0.126 0.000 1.037 184 H CA -0.750 55.320 56.048 0.037 0.000 1.234 184 H CB 0.950 30.796 29.762 0.140 0.000 1.572 184 H HN 0.527 nan 8.280 nan 0.000 0.524 185 Y N 3.717 123.733 120.300 -0.473 0.000 2.453 185 Y HA 0.431 4.981 4.550 -0.000 0.000 0.326 185 Y C 0.080 175.762 175.900 -0.363 0.000 1.186 185 Y CA -0.940 56.944 58.100 -0.361 0.000 1.200 185 Y CB 1.295 39.587 38.460 -0.280 0.000 1.247 185 Y HN 0.424 nan 8.280 nan 0.000 0.482 186 I N 1.353 121.894 120.570 -0.048 0.000 2.498 186 I HA 0.281 4.450 4.170 -0.000 0.000 0.290 186 I C -0.657 175.455 176.117 -0.009 0.000 1.032 186 I CA -0.622 60.672 61.300 -0.010 0.000 1.073 186 I CB 1.563 39.581 38.000 0.031 0.000 1.251 186 I HN 0.572 nan 8.210 nan 0.000 0.426 187 N N 5.098 123.794 118.700 -0.006 0.000 2.503 187 N HA 0.469 5.208 4.740 -0.000 0.000 0.267 187 N C -0.821 174.690 175.510 0.001 0.000 1.214 187 N CA -0.712 52.333 53.050 -0.008 0.000 0.959 187 N CB 0.747 39.221 38.487 -0.022 0.000 1.142 187 N HN 0.372 nan 8.380 nan 0.000 0.455 188 L N 2.244 123.465 121.223 -0.003 0.000 2.439 188 L HA 0.089 4.429 4.340 -0.000 0.000 0.269 188 L C 1.600 178.442 176.870 -0.047 0.000 1.179 188 L CA -0.636 54.193 54.840 -0.018 0.000 0.828 188 L CB 0.447 42.459 42.059 -0.078 0.000 1.106 188 L HN 0.590 nan 8.230 nan 0.000 0.467 189 I N 0.729 121.274 120.570 -0.042 0.000 2.151 189 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 189 I C 1.039 177.110 176.117 -0.075 0.000 1.080 189 I CA 1.760 63.034 61.300 -0.044 0.000 1.339 189 I CB -0.996 36.984 38.000 -0.033 0.000 1.039 189 I HN 0.765 nan 8.210 nan 0.000 0.409 190 K N -0.206 120.121 120.400 -0.123 0.000 2.587 190 K HA 0.240 4.560 4.320 -0.000 0.000 0.276 190 K C -0.778 175.644 176.600 -0.297 0.000 0.956 190 K CA -0.519 55.668 56.287 -0.166 0.000 0.857 190 K CB 1.224 33.642 32.500 -0.137 0.000 1.431 190 K HN -0.143 nan 8.250 nan 0.000 0.420 191 T N 0.436 114.786 114.554 -0.341 0.000 2.791 191 T HA 0.349 4.698 4.350 -0.000 0.000 0.323 191 T C 1.222 175.455 174.700 -0.778 0.000 1.082 191 T CA 1.695 63.432 62.100 -0.606 0.000 1.084 191 T CB 0.111 68.743 68.868 -0.394 0.000 0.992 191 T HN 1.001 nan 8.240 nan 0.000 0.547 192 G N -0.272 107.625 108.800 -1.505 0.000 2.254 192 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.225 192 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.225 192 G C -0.066 174.361 174.900 -0.789 0.000 1.003 192 G CA -0.036 44.466 45.100 -0.996 0.000 0.622 192 G HN 0.903 nan 8.290 nan 0.000 0.507 193 V N -0.513 118.919 119.914 -0.803 0.000 2.733 193 V HA 0.523 4.643 4.120 -0.000 0.000 0.306 193 V C -0.531 175.457 176.094 -0.176 0.000 1.084 193 V CA -0.820 61.316 62.300 -0.273 0.000 0.905 193 V CB 1.706 33.463 31.823 -0.110 0.000 1.010 193 V HN 0.330 nan 8.190 nan 0.000 0.424 194 W N 3.499 124.939 121.300 0.234 0.000 1.371 194 W HA 0.438 5.098 4.660 -0.000 0.000 0.482 194 W C 0.579 177.176 176.519 0.129 0.000 0.640 194 W CA 0.116 57.609 57.345 0.246 0.000 2.164 194 W CB 0.189 29.825 29.460 0.293 0.000 1.613 194 W HN 0.533 nan 8.180 nan 0.000 0.212 195 Q N 2.728 122.652 119.800 0.207 0.000 2.356 195 Q HA 0.576 4.916 4.340 -0.000 0.000 0.270 195 Q C -0.400 175.649 176.000 0.081 0.000 1.058 195 Q CA -0.743 55.138 55.803 0.131 0.000 0.802 195 Q CB 1.839 30.624 28.738 0.078 0.000 1.303 195 Q HN 0.433 nan 8.270 nan 0.000 0.444 196 I N -0.776 119.835 120.570 0.069 0.000 3.067 196 I HA 0.584 4.754 4.170 -0.000 0.000 0.312 196 I C -0.806 175.325 176.117 0.025 0.000 1.073 196 I CA -1.275 60.047 61.300 0.037 0.000 1.016 196 I CB 1.986 40.005 38.000 0.033 0.000 1.227 196 I HN 0.486 nan 8.210 nan 0.000 0.456 197 Q N 2.759 122.567 119.800 0.013 0.000 2.288 197 Q HA 0.466 4.806 4.340 -0.000 0.000 0.254 197 Q C -1.111 174.886 176.000 -0.006 0.000 0.932 197 Q CA 0.063 55.872 55.803 0.011 0.000 0.902 197 Q CB 1.310 30.052 28.738 0.006 0.000 1.203 197 Q HN 0.757 nan 8.270 nan 0.000 0.415 198 M N 3.634 123.230 119.600 -0.007 0.000 2.243 198 M HA 0.357 4.837 4.480 -0.000 0.000 0.324 198 M C -0.533 175.763 176.300 -0.007 0.000 1.031 198 M CA -0.453 54.827 55.300 -0.033 0.000 0.949 198 M CB 1.181 33.724 32.600 -0.094 0.000 1.615 198 M HN 0.548 nan 8.290 nan 0.000 0.430 199 K N 2.468 122.878 120.400 0.016 0.000 2.476 199 K HA 0.461 4.781 4.320 -0.000 0.000 0.196 199 K C -0.009 176.660 176.600 0.114 0.000 1.025 199 K CA 0.112 56.457 56.287 0.096 0.000 1.138 199 K CB 0.388 33.003 32.500 0.192 0.000 0.860 199 K HN 0.834 nan 8.250 nan 0.000 0.515 200 G N -0.851 107.970 108.800 0.034 0.000 2.337 200 G HA2 0.137 4.097 3.960 -0.000 0.000 0.310 200 G HA3 0.137 4.097 3.960 -0.000 0.000 0.310 200 G C -1.801 173.012 174.900 -0.144 0.000 1.534 200 G CA -1.121 43.958 45.100 -0.035 0.000 0.982 200 G HN -0.134 nan 8.290 nan 0.000 0.672 201 V N 1.104 120.883 119.914 -0.224 0.000 2.376 201 V HA 0.678 4.798 4.120 -0.000 0.000 0.287 201 V C 0.265 176.183 176.094 -0.292 0.000 1.015 201 V CA -0.681 61.375 62.300 -0.406 0.000 0.834 201 V CB 1.365 32.874 31.823 -0.523 0.000 1.001 201 V HN 0.877 nan 8.190 nan 0.000 0.428 202 S N 3.514 119.029 115.700 -0.309 0.000 2.525 202 S HA 0.697 5.167 4.470 -0.000 0.000 0.290 202 S C -0.290 174.187 174.600 -0.205 0.000 1.152 202 S CA -0.619 57.457 58.200 -0.206 0.000 1.072 202 S CB 2.003 65.107 63.200 -0.161 0.000 1.027 202 S HN 0.454 nan 8.310 nan 0.000 0.500 203 V N 2.850 122.686 119.914 -0.131 0.000 2.325 203 V HA 0.616 4.736 4.120 -0.000 0.000 0.280 203 V C 1.059 177.121 176.094 -0.053 0.000 1.016 203 V CA 0.329 62.572 62.300 -0.096 0.000 0.818 203 V CB 0.089 31.866 31.823 -0.078 0.000 1.019 203 V HN 1.228 nan 8.190 nan 0.000 0.434 204 G N 5.026 113.806 108.800 -0.033 0.000 4.039 204 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.220 204 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.220 204 G C 0.831 175.712 174.900 -0.031 0.000 1.391 204 G CA 1.216 46.306 45.100 -0.016 0.000 0.920 204 G HN 1.752 nan 8.290 nan 0.000 0.599 205 S N -2.523 113.151 115.700 -0.043 0.000 2.208 205 S HA 0.313 4.783 4.470 -0.000 0.000 0.234 205 S C 0.264 174.830 174.600 -0.057 0.000 0.907 205 S CA 1.133 59.303 58.200 -0.051 0.000 1.616 205 S CB -0.129 63.049 63.200 -0.038 0.000 1.218 205 S HN 1.289 nan 8.310 nan 0.000 0.588 206 S N 3.377 119.047 115.700 -0.051 0.000 2.485 206 S HA 0.362 4.831 4.470 -0.000 0.000 0.312 206 S C -0.074 174.489 174.600 -0.061 0.000 1.102 206 S CA -0.216 57.955 58.200 -0.048 0.000 1.066 206 S CB 0.540 63.719 63.200 -0.035 0.000 1.102 206 S HN 0.439 nan 8.310 nan 0.000 0.519 207 T N 4.727 119.240 114.554 -0.069 0.000 3.826 207 T HA 0.033 4.383 4.350 -0.000 0.000 0.239 207 T C 1.470 176.140 174.700 -0.050 0.000 1.007 207 T CA 0.007 62.061 62.100 -0.077 0.000 1.171 207 T CB -0.809 68.010 68.868 -0.081 0.000 1.153 207 T HN 0.623 nan 8.240 nan 0.000 0.854 208 L N -0.174 121.022 121.223 -0.044 0.000 2.558 208 L HA 0.481 4.821 4.340 -0.000 0.000 0.225 208 L C 0.124 176.996 176.870 0.003 0.000 1.128 208 L CA 0.417 55.246 54.840 -0.019 0.000 0.868 208 L CB -0.018 42.031 42.059 -0.017 0.000 1.006 208 L HN 0.297 nan 8.230 nan 0.000 0.454 209 L N -0.353 120.869 121.223 -0.001 0.000 2.354 209 L HA 0.306 4.646 4.340 -0.000 0.000 0.264 209 L C 0.660 177.557 176.870 0.045 0.000 1.008 209 L CA -0.906 53.968 54.840 0.058 0.000 0.819 209 L CB 2.002 44.138 42.059 0.129 0.000 1.339 209 L HN 0.148 nan 8.230 nan 0.000 0.420 210 c N 1.410 120.080 118.600 0.117 0.000 4.297 210 c HA -0.159 4.411 4.570 -0.000 0.000 0.290 210 c C 0.719 174.837 174.090 0.046 0.000 1.444 210 c CA 0.078 56.468 56.329 0.101 0.000 1.982 210 c CB -2.429 40.103 42.510 0.037 0.000 1.276 210 c HN 0.881 nan 8.230 nan 0.000 0.797 211 E N 1.083 121.305 120.200 0.036 0.000 2.384 211 E HA 0.452 4.802 4.350 -0.000 0.000 0.266 211 E C 0.750 177.370 176.600 0.035 0.000 1.012 211 E CA 0.697 57.111 56.400 0.023 0.000 0.901 211 E CB 0.151 29.859 29.700 0.014 0.000 0.967 211 E HN 0.464 nan 8.360 nan 0.000 0.435 212 D N 0.705 121.126 120.400 0.034 0.000 2.954 212 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 212 D C 0.361 176.687 176.300 0.043 0.000 1.022 212 D CA 1.546 55.568 54.000 0.036 0.000 1.003 212 D CB -1.497 39.323 40.800 0.033 0.000 1.073 212 D HN 1.009 nan 8.370 nan 0.000 0.438 213 G N -0.650 108.178 108.800 0.048 0.000 2.721 213 G HA2 0.219 4.179 3.960 -0.000 0.000 0.686 213 G HA3 0.219 4.179 3.960 -0.000 0.000 0.686 213 G C 0.252 175.195 174.900 0.071 0.000 1.236 213 G CA 0.031 45.162 45.100 0.051 0.000 0.786 213 G HN 1.391 nan 8.290 nan 0.000 0.616 214 c N 0.401 119.048 118.600 0.078 0.000 3.314 214 c HA 0.873 5.443 4.570 -0.000 0.000 0.344 214 c C -0.090 174.073 174.090 0.121 0.000 1.461 214 c CA -1.347 55.063 56.329 0.135 0.000 1.249 214 c CB 0.829 43.485 42.510 0.243 0.000 1.632 214 c HN 1.167 nan 8.230 nan 0.000 0.452 215 L N 1.502 122.832 121.223 0.179 0.000 2.344 215 L HA 0.771 5.111 4.340 -0.000 0.000 0.272 215 L C 0.296 177.277 176.870 0.186 0.000 1.035 215 L CA -0.404 54.522 54.840 0.143 0.000 0.807 215 L CB 1.572 43.703 42.059 0.120 0.000 1.237 215 L HN 1.083 nan 8.230 nan 0.000 0.442 216 A N 3.138 126.024 122.820 0.110 0.000 2.446 216 A HA 0.496 4.816 4.320 -0.000 0.000 0.282 216 A C -1.076 176.556 177.584 0.079 0.000 1.102 216 A CA -0.373 51.718 52.037 0.090 0.000 0.737 216 A CB 0.996 19.972 19.000 -0.040 0.000 1.212 216 A HN 0.651 nan 8.150 nan 0.000 0.434 217 L N 3.626 124.915 121.223 0.110 0.000 2.281 217 L HA 0.416 4.756 4.340 -0.000 0.000 0.285 217 L C -0.645 176.288 176.870 0.105 0.000 1.074 217 L CA -0.566 54.351 54.840 0.129 0.000 0.817 217 L CB 1.373 43.513 42.059 0.135 0.000 1.168 217 L HN 0.465 nan 8.230 nan 0.000 0.434 218 V N 4.054 124.062 119.914 0.157 0.000 2.322 218 V HA 0.130 4.250 4.120 -0.000 0.000 0.258 218 V C -0.154 176.031 176.094 0.152 0.000 1.074 218 V CA -0.379 62.008 62.300 0.144 0.000 0.909 218 V CB 0.825 32.774 31.823 0.209 0.000 1.090 218 V HN 0.582 nan 8.190 nan 0.000 0.486 219 D N 3.584 124.029 120.400 0.075 0.000 2.454 219 D HA 0.178 4.818 4.640 -0.000 0.000 0.225 219 D C 1.446 177.726 176.300 -0.034 0.000 1.081 219 D CA -0.153 53.863 54.000 0.027 0.000 0.864 219 D CB 1.789 42.633 40.800 0.074 0.000 1.040 219 D HN 0.584 nan 8.370 nan 0.000 0.517 220 T N -0.108 114.325 114.554 -0.202 0.000 3.051 220 T HA 0.003 4.353 4.350 -0.000 0.000 0.269 220 T C 1.616 176.316 174.700 0.001 0.000 1.127 220 T CA 0.630 62.563 62.100 -0.277 0.000 1.107 220 T CB 0.057 68.322 68.868 -1.005 0.000 0.898 220 T HN 0.304 nan 8.240 nan 0.000 0.517 221 G N 0.413 109.213 108.800 0.000 0.000 3.042 221 G HA2 0.549 4.508 3.960 -0.000 0.000 0.212 221 G HA3 0.549 4.508 3.960 -0.000 0.000 0.212 221 G C 0.381 175.322 174.900 0.068 0.000 1.166 221 G CA 0.013 45.145 45.100 0.053 0.000 0.767 221 G HN 0.811 nan 8.290 nan 0.000 0.546 222 A N -0.208 122.655 122.820 0.072 0.000 2.312 222 A HA 0.676 4.996 4.320 -0.000 0.000 0.326 222 A C 1.256 178.850 177.584 0.017 0.000 1.172 222 A CA -0.167 51.908 52.037 0.064 0.000 0.821 222 A CB 1.328 20.385 19.000 0.096 0.000 1.166 222 A HN 0.067 nan 8.150 nan 0.000 0.493 223 S N 0.158 115.775 115.700 -0.139 0.000 2.406 223 S HA 0.077 4.547 4.470 -0.000 0.000 0.228 223 S C 0.087 174.422 174.600 -0.442 0.000 1.020 223 S CA 1.281 59.230 58.200 -0.418 0.000 0.965 223 S CB -0.336 62.286 63.200 -0.962 0.000 0.798 223 S HN 0.697 nan 8.310 nan 0.000 0.488 224 Y N -0.692 119.678 120.300 0.117 0.000 2.833 224 Y HA 0.603 5.153 4.550 -0.000 0.000 0.319 224 Y C -0.107 175.876 175.900 0.139 0.000 1.254 224 Y CA -1.430 56.748 58.100 0.130 0.000 1.138 224 Y CB 0.558 39.078 38.460 0.101 0.000 1.352 224 Y HN -0.141 nan 8.280 nan 0.000 0.546 225 I N 1.791 122.582 120.570 0.368 0.000 2.353 225 I HA 0.388 4.558 4.170 -0.000 0.000 0.293 225 I C -0.460 175.843 176.117 0.310 0.000 0.992 225 I CA -0.173 61.290 61.300 0.272 0.000 1.268 225 I CB 1.127 39.279 38.000 0.254 0.000 1.387 225 I HN 0.677 nan 8.210 nan 0.000 0.478 226 S N 4.177 120.037 115.700 0.267 0.000 2.599 226 S HA 0.944 5.414 4.470 -0.000 0.000 0.287 226 S C -0.497 174.071 174.600 -0.054 0.000 1.105 226 S CA -0.722 57.563 58.200 0.142 0.000 0.899 226 S CB 2.336 65.615 63.200 0.132 0.000 1.100 226 S HN 0.785 nan 8.310 nan 0.000 0.482 227 G N 0.461 109.016 108.800 -0.408 0.000 2.766 227 G HA2 0.634 4.594 3.960 -0.000 0.000 0.288 227 G HA3 0.634 4.594 3.960 -0.000 0.000 0.288 227 G C -0.423 174.138 174.900 -0.565 0.000 1.408 227 G CA -0.405 44.056 45.100 -1.064 0.000 0.852 227 G HN 1.348 nan 8.290 nan 0.000 0.487 228 S N -0.944 114.430 115.700 -0.544 0.000 2.580 228 S HA 0.188 4.658 4.470 -0.000 0.000 0.266 228 S C 1.466 175.948 174.600 -0.197 0.000 1.354 228 S CA 0.776 58.817 58.200 -0.266 0.000 1.008 228 S CB 0.919 64.000 63.200 -0.197 0.000 0.898 228 S HN 0.566 nan 8.310 nan 0.000 0.555 229 T N 1.954 116.447 114.554 -0.101 0.000 2.699 229 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 229 T C 2.248 176.921 174.700 -0.046 0.000 1.036 229 T CA 1.971 64.043 62.100 -0.047 0.000 1.147 229 T CB -0.845 68.013 68.868 -0.017 0.000 0.862 229 T HN 0.912 nan 8.240 nan 0.000 0.446 230 S N 1.122 116.788 115.700 -0.058 0.000 2.368 230 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 230 S C 2.343 176.911 174.600 -0.054 0.000 1.029 230 S CA 1.277 59.453 58.200 -0.039 0.000 0.988 230 S CB -0.595 62.589 63.200 -0.027 0.000 0.838 230 S HN 0.350 nan 8.310 nan 0.000 0.462 231 S N 2.003 117.639 115.700 -0.107 0.000 2.356 231 S HA 0.032 4.502 4.470 -0.000 0.000 0.223 231 S C 1.860 176.396 174.600 -0.108 0.000 1.032 231 S CA 1.340 59.482 58.200 -0.097 0.000 1.005 231 S CB -0.490 62.565 63.200 -0.241 0.000 0.867 231 S HN 0.422 nan 8.310 nan 0.000 0.449 232 I N 1.960 122.414 120.570 -0.193 0.000 2.264 232 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 232 I C 2.368 178.364 176.117 -0.202 0.000 1.111 232 I CA 1.279 62.462 61.300 -0.196 0.000 1.382 232 I CB -1.466 36.421 38.000 -0.188 0.000 1.060 232 I HN 0.391 nan 8.210 nan 0.000 0.418 233 E N 0.865 121.012 120.200 -0.089 0.000 2.058 233 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 233 E C 2.186 178.755 176.600 -0.052 0.000 0.997 233 E CA 1.341 57.727 56.400 -0.024 0.000 0.801 233 E CB 0.009 29.730 29.700 0.035 0.000 0.746 233 E HN 0.512 nan 8.360 nan 0.000 0.450 234 K N 0.326 120.702 120.400 -0.040 0.000 2.057 234 K HA -0.147 4.172 4.320 -0.000 0.000 0.206 234 K C 2.263 178.838 176.600 -0.042 0.000 1.050 234 K CA 0.724 56.997 56.287 -0.023 0.000 0.935 234 K CB -0.223 32.279 32.500 0.003 0.000 0.715 234 K HN 0.041 nan 8.250 nan 0.000 0.439 235 L N 1.245 122.435 121.223 -0.056 0.000 2.012 235 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 235 L C 2.185 178.977 176.870 -0.131 0.000 1.073 235 L CA 1.736 56.535 54.840 -0.069 0.000 0.748 235 L CB -0.353 41.685 42.059 -0.035 0.000 0.891 235 L HN 0.152 nan 8.230 nan 0.000 0.431 236 M N -0.659 118.796 119.600 -0.242 0.000 2.159 236 M HA -0.222 4.258 4.480 -0.000 0.000 0.263 236 M C 2.246 178.476 176.300 -0.116 0.000 1.063 236 M CA 1.685 56.806 55.300 -0.297 0.000 1.110 236 M CB -1.306 30.841 32.600 -0.754 0.000 1.374 236 M HN 0.484 nan 8.290 nan 0.000 0.411 237 E N 0.147 120.305 120.200 -0.070 0.000 2.110 237 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 237 E C 1.900 178.493 176.600 -0.011 0.000 0.988 237 E CA 1.368 57.760 56.400 -0.013 0.000 0.804 237 E CB 0.104 29.803 29.700 -0.002 0.000 0.745 237 E HN 0.448 nan 8.360 nan 0.000 0.458 238 A N 0.347 123.152 122.820 -0.025 0.000 2.014 238 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 238 A C 1.898 179.480 177.584 -0.005 0.000 1.163 238 A CA 0.723 52.750 52.037 -0.015 0.000 0.652 238 A CB -0.159 18.827 19.000 -0.024 0.000 0.808 238 A HN 0.265 nan 8.150 nan 0.000 0.449 239 L N -1.263 119.954 121.223 -0.009 0.000 2.492 239 L HA 0.226 4.566 4.340 -0.000 0.000 0.223 239 L C 1.785 178.677 176.870 0.036 0.000 1.132 239 L CA 1.142 55.998 54.840 0.025 0.000 0.850 239 L CB -0.617 41.462 42.059 0.033 0.000 0.966 239 L HN 0.625 nan 8.230 nan 0.000 0.454 240 G N -1.150 107.665 108.800 0.025 0.000 2.143 240 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.249 240 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.249 240 G C 0.522 175.453 174.900 0.051 0.000 0.981 240 G CA 0.197 45.318 45.100 0.035 0.000 0.665 240 G HN 0.664 nan 8.290 nan 0.000 0.528 241 A N -0.356 122.498 122.820 0.056 0.000 2.322 241 A HA 0.737 5.057 4.320 -0.000 0.000 0.269 241 A C 0.390 178.069 177.584 0.159 0.000 1.094 241 A CA 0.050 52.147 52.037 0.099 0.000 0.807 241 A CB 0.762 19.814 19.000 0.088 0.000 1.047 241 A HN 0.185 nan 8.150 nan 0.000 0.487 242 K N 0.885 121.386 120.400 0.167 0.000 2.318 242 K HA 0.320 4.640 4.320 -0.000 0.000 0.249 242 K C -0.791 175.858 176.600 0.082 0.000 0.942 242 K CA -0.712 55.656 56.287 0.135 0.000 0.808 242 K CB 2.084 34.617 32.500 0.056 0.000 1.189 242 K HN 0.745 nan 8.250 nan 0.000 0.428 243 K N 2.898 123.245 120.400 -0.088 0.000 2.316 243 K HA 0.107 4.427 4.320 -0.000 0.000 0.289 243 K C 0.884 177.365 176.600 -0.198 0.000 1.070 243 K CA -0.065 56.002 56.287 -0.366 0.000 0.928 243 K CB 0.857 32.965 32.500 -0.652 0.000 1.039 243 K HN 0.530 nan 8.250 nan 0.000 0.480 244 R N 3.532 123.944 120.500 -0.146 0.000 2.150 244 R HA -0.008 4.332 4.340 -0.000 0.000 0.197 244 R C 1.020 177.227 176.300 -0.155 0.000 1.084 244 R CA 1.503 57.547 56.100 -0.093 0.000 0.998 244 R CB -0.142 30.144 30.300 -0.023 0.000 0.737 244 R HN 0.757 nan 8.270 nan 0.000 0.503 245 L N -2.157 118.961 121.223 -0.175 0.000 2.694 245 L HA 0.232 4.572 4.340 -0.000 0.000 0.228 245 L C 1.368 177.855 176.870 -0.637 0.000 1.048 245 L CA 0.005 54.592 54.840 -0.421 0.000 0.887 245 L CB 0.432 42.207 42.059 -0.473 0.000 1.265 245 L HN 0.315 nan 8.230 nan 0.000 0.492 246 F N -1.543 118.356 119.950 -0.085 0.000 2.640 246 F HA 0.258 4.785 4.527 -0.000 0.000 0.285 246 F C 0.506 176.229 175.800 -0.128 0.000 1.031 246 F CA -0.460 57.493 58.000 -0.078 0.000 1.240 246 F CB 0.624 39.612 39.000 -0.020 0.000 1.011 246 F HN -0.170 nan 8.300 nan 0.000 0.656 247 D N -1.306 119.125 120.400 0.052 0.000 2.423 247 D HA 0.238 4.878 4.640 -0.000 0.000 0.235 247 D C -1.179 175.025 176.300 -0.159 0.000 1.011 247 D CA -0.436 53.515 54.000 -0.083 0.000 0.963 247 D CB 1.760 42.565 40.800 0.008 0.000 1.349 247 D HN -0.135 nan 8.370 nan 0.000 0.508 248 Y N -0.013 120.212 120.300 -0.124 0.000 2.304 248 Y HA 0.358 4.908 4.550 -0.000 0.000 0.327 248 Y C 0.741 176.623 175.900 -0.030 0.000 1.209 248 Y CA -0.169 57.886 58.100 -0.075 0.000 1.299 248 Y CB 1.156 39.559 38.460 -0.095 0.000 1.249 248 Y HN 0.029 nan 8.280 nan 0.000 0.519 249 V N 0.536 120.545 119.914 0.158 0.000 3.181 249 V HA 0.867 4.987 4.120 -0.000 0.000 0.308 249 V C -1.510 174.643 176.094 0.099 0.000 1.214 249 V CA -0.960 61.407 62.300 0.111 0.000 1.053 249 V CB 1.561 33.428 31.823 0.074 0.000 1.069 249 V HN 0.546 nan 8.190 nan 0.000 0.441 250 V N 0.528 120.488 119.914 0.076 0.000 3.049 250 V HA 0.555 4.675 4.120 -0.000 0.000 0.309 250 V C -0.340 175.778 176.094 0.040 0.000 1.148 250 V CA -0.895 61.441 62.300 0.060 0.000 0.990 250 V CB 2.397 34.258 31.823 0.063 0.000 1.039 250 V HN 1.051 nan 8.190 nan 0.000 0.430 251 K N 3.121 123.541 120.400 0.034 0.000 2.472 251 K HA 0.089 4.409 4.320 -0.000 0.000 0.280 251 K C 1.043 177.652 176.600 0.015 0.000 1.028 251 K CA 0.170 56.472 56.287 0.026 0.000 1.045 251 K CB 0.323 32.839 32.500 0.028 0.000 0.902 251 K HN 0.843 nan 8.250 nan 0.000 0.478 252 c N 2.533 121.134 118.600 0.000 0.000 2.403 252 c HA -0.157 4.413 4.570 -0.000 0.000 0.277 252 c C 2.336 176.424 174.090 -0.004 0.000 1.248 252 c CA 1.105 57.410 56.329 -0.040 0.000 1.762 252 c CB -1.111 41.356 42.510 -0.071 0.000 2.014 252 c HN 0.941 nan 8.230 nan 0.000 0.486 253 N N 1.467 120.195 118.700 0.046 0.000 2.309 253 N HA -0.155 4.585 4.740 -0.000 0.000 0.182 253 N C 1.203 176.757 175.510 0.073 0.000 1.018 253 N CA 1.343 54.447 53.050 0.089 0.000 0.876 253 N CB -0.656 37.875 38.487 0.073 0.000 0.972 253 N HN 0.648 nan 8.380 nan 0.000 0.434 254 E N 0.231 120.458 120.200 0.045 0.000 2.299 254 E HA 0.049 4.399 4.350 -0.000 0.000 0.193 254 E C 1.993 178.611 176.600 0.030 0.000 0.998 254 E CA 0.376 56.799 56.400 0.039 0.000 0.851 254 E CB -0.194 29.527 29.700 0.034 0.000 0.795 254 E HN 0.518 nan 8.360 nan 0.000 0.492 255 G N 2.937 111.745 108.800 0.014 0.000 2.574 255 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 255 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 255 G C -0.815 174.068 174.900 -0.028 0.000 1.173 255 G CA 0.837 45.923 45.100 -0.023 0.000 0.772 255 G HN 0.260 nan 8.290 nan 0.000 0.585 256 P HA 0.003 nan 4.420 nan 0.000 0.231 256 P C 1.786 179.095 177.300 0.015 0.000 1.158 256 P CA 1.800 64.922 63.100 0.037 0.000 0.763 256 P CB -0.102 31.666 31.700 0.113 0.000 0.805 257 T N -4.895 109.671 114.554 0.019 0.000 3.060 257 T HA 0.159 4.509 4.350 -0.000 0.000 0.249 257 T C 0.699 175.414 174.700 0.026 0.000 1.079 257 T CA -0.086 62.026 62.100 0.022 0.000 1.013 257 T CB -0.603 68.280 68.868 0.026 0.000 0.975 257 T HN -0.075 nan 8.240 nan 0.000 0.518 258 L N 2.956 124.194 121.223 0.026 0.000 2.467 258 L HA 0.337 4.677 4.340 -0.000 0.000 0.270 258 L C -1.695 175.227 176.870 0.087 0.000 1.205 258 L CA -1.940 52.942 54.840 0.070 0.000 0.828 258 L CB -0.055 42.075 42.059 0.118 0.000 1.101 258 L HN 0.131 nan 8.230 nan 0.000 0.479 259 P HA 0.113 nan 4.420 nan 0.000 0.274 259 P C -1.081 176.316 177.300 0.161 0.000 1.237 259 P CA -0.582 62.575 63.100 0.094 0.000 0.793 259 P CB 0.729 32.462 31.700 0.055 0.000 0.977 260 D N 0.555 121.023 120.400 0.114 0.000 2.368 260 D HA 0.235 4.875 4.640 -0.000 0.000 0.240 260 D C 0.249 176.603 176.300 0.090 0.000 1.169 260 D CA 0.499 54.586 54.000 0.145 0.000 0.906 260 D CB 0.293 41.142 40.800 0.080 0.000 1.187 260 D HN 0.252 nan 8.370 nan 0.000 0.435 261 I N 0.932 121.551 120.570 0.082 0.000 2.436 261 I HA 0.168 4.338 4.170 -0.000 0.000 0.289 261 I C -0.331 175.692 176.117 -0.156 0.000 1.010 261 I CA -0.449 60.772 61.300 -0.133 0.000 1.098 261 I CB 1.553 39.397 38.000 -0.260 0.000 1.266 261 I HN 0.031 nan 8.210 nan 0.000 0.434 262 S N 5.756 121.277 115.700 -0.298 0.000 2.482 262 S HA 0.635 5.105 4.470 -0.000 0.000 0.303 262 S C -0.801 173.563 174.600 -0.393 0.000 1.091 262 S CA -0.460 57.631 58.200 -0.181 0.000 1.057 262 S CB 1.057 64.210 63.200 -0.078 0.000 1.031 262 S HN 0.258 nan 8.310 nan 0.000 0.485 263 F N 2.059 122.051 119.950 0.071 0.000 2.402 263 F HA 0.290 4.817 4.527 -0.000 0.000 0.355 263 F C 0.391 176.267 175.800 0.127 0.000 1.123 263 F CA -0.799 57.205 58.000 0.007 0.000 1.021 263 F CB 0.746 39.721 39.000 -0.041 0.000 1.160 263 F HN 0.570 nan 8.300 nan 0.000 0.451 264 H N 4.923 124.037 119.070 0.074 0.000 2.846 264 H HA 0.544 5.100 4.556 -0.000 0.000 0.278 264 H C -1.143 174.250 175.328 0.107 0.000 1.117 264 H CA -0.324 55.767 56.048 0.070 0.000 1.406 264 H CB 0.134 29.894 29.762 -0.003 0.000 1.445 264 H HN 0.554 nan 8.280 nan 0.000 0.469 265 L N 3.756 125.014 121.223 0.058 0.000 2.376 265 L HA 0.367 4.707 4.340 -0.000 0.000 0.275 265 L C 0.853 177.767 176.870 0.072 0.000 0.987 265 L CA -0.829 54.038 54.840 0.044 0.000 0.828 265 L CB 2.032 44.154 42.059 0.105 0.000 1.249 265 L HN 0.884 nan 8.230 nan 0.000 0.409 266 G N 1.932 110.731 108.800 -0.002 0.000 2.371 266 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.299 266 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.299 266 G C 1.037 175.980 174.900 0.072 0.000 1.014 266 G CA 0.802 45.970 45.100 0.113 0.000 1.097 266 G HN 1.413 nan 8.290 nan 0.000 0.512 267 G N -1.301 107.369 108.800 -0.217 0.000 2.257 267 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.267 267 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.267 267 G C 0.597 175.525 174.900 0.046 0.000 0.984 267 G CA 1.492 46.541 45.100 -0.085 0.000 0.626 267 G HN 0.958 nan 8.290 nan 0.000 0.540 268 K N 0.264 120.617 120.400 -0.078 0.000 2.166 268 K HA 0.509 4.829 4.320 -0.000 0.000 0.245 268 K C -0.564 176.031 176.600 -0.008 0.000 0.967 268 K CA -0.738 55.466 56.287 -0.138 0.000 0.863 268 K CB 0.972 33.192 32.500 -0.468 0.000 1.107 268 K HN 0.056 nan 8.250 nan 0.000 0.436 269 E N 2.013 122.110 120.200 -0.173 0.000 2.113 269 E HA 0.169 4.518 4.350 -0.000 0.000 0.273 269 E C -1.228 175.164 176.600 -0.346 0.000 0.924 269 E CA -0.421 55.923 56.400 -0.094 0.000 0.764 269 E CB 0.869 30.534 29.700 -0.059 0.000 1.104 269 E HN 0.367 nan 8.360 nan 0.000 0.406 270 Y N 1.273 121.606 120.300 0.056 0.000 2.404 270 Y HA 0.189 4.739 4.550 -0.000 0.000 0.344 270 Y C 0.656 176.752 175.900 0.328 0.000 0.970 270 Y CA -0.278 57.823 58.100 0.002 0.000 1.180 270 Y CB 1.159 39.454 38.460 -0.275 0.000 1.138 270 Y HN 0.099 nan 8.280 nan 0.000 0.510 271 T N 5.362 120.166 114.554 0.416 0.000 2.829 271 T HA 0.563 4.913 4.350 -0.000 0.000 0.282 271 T C -0.402 174.491 174.700 0.321 0.000 0.990 271 T CA -0.699 61.593 62.100 0.321 0.000 1.028 271 T CB 0.653 69.615 68.868 0.158 0.000 0.951 271 T HN 0.330 nan 8.240 nan 0.000 0.460 272 L N 3.579 124.987 121.223 0.309 0.000 2.362 272 L HA 0.497 4.837 4.340 -0.000 0.000 0.275 272 L C 1.009 178.039 176.870 0.267 0.000 0.998 272 L CA -0.957 54.044 54.840 0.268 0.000 0.820 272 L CB 2.024 44.325 42.059 0.403 0.000 1.270 272 L HN 0.777 nan 8.230 nan 0.000 0.415 273 T N -1.934 112.706 114.554 0.144 0.000 2.847 273 T HA 0.150 4.500 4.350 -0.000 0.000 0.279 273 T C 1.287 175.943 174.700 -0.074 0.000 0.984 273 T CA -0.095 62.050 62.100 0.075 0.000 0.988 273 T CB 1.401 70.270 68.868 0.002 0.000 1.040 273 T HN 0.669 nan 8.240 nan 0.000 0.528 274 S N 0.298 115.828 115.700 -0.284 0.000 2.419 274 S HA -0.063 4.407 4.470 -0.000 0.000 0.233 274 S C 2.274 176.522 174.600 -0.586 0.000 1.016 274 S CA 0.544 58.212 58.200 -0.887 0.000 0.974 274 S CB -1.083 61.834 63.200 -0.473 0.000 0.786 274 S HN 1.005 nan 8.310 nan 0.000 0.492 275 A N 1.940 124.611 122.820 -0.249 0.000 2.067 275 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 275 A C 1.825 179.340 177.584 -0.115 0.000 1.158 275 A CA 1.345 53.308 52.037 -0.123 0.000 0.661 275 A CB -0.452 18.529 19.000 -0.031 0.000 0.801 275 A HN 0.478 nan 8.150 nan 0.000 0.452 276 D N -1.590 118.743 120.400 -0.112 0.000 2.289 276 D HA -0.029 4.611 4.640 -0.000 0.000 0.207 276 D C 1.100 177.420 176.300 0.032 0.000 0.966 276 D CA 1.338 55.327 54.000 -0.018 0.000 0.868 276 D CB -0.071 40.755 40.800 0.044 0.000 0.943 276 D HN 0.831 nan 8.370 nan 0.000 0.514 277 Y N -1.551 118.727 120.300 -0.037 0.000 2.527 277 Y HA 0.454 5.004 4.550 -0.000 0.000 0.247 277 Y C -0.107 175.694 175.900 -0.165 0.000 1.138 277 Y CA -0.602 57.452 58.100 -0.077 0.000 1.228 277 Y CB 0.129 38.608 38.460 0.031 0.000 1.252 277 Y HN -0.366 nan 8.280 nan 0.000 0.531 278 V N 2.380 122.131 119.914 -0.272 0.000 2.384 278 V HA 0.229 4.349 4.120 -0.000 0.000 0.287 278 V C -0.590 175.429 176.094 -0.126 0.000 1.020 278 V CA -0.719 61.472 62.300 -0.180 0.000 0.850 278 V CB 1.015 32.712 31.823 -0.210 0.000 0.987 278 V HN 0.242 nan 8.190 nan 0.000 0.436 279 F N 4.010 123.981 119.950 0.036 0.000 2.651 279 F HA 0.182 4.709 4.527 -0.000 0.000 0.347 279 F C 1.283 177.040 175.800 -0.072 0.000 1.284 279 F CA -0.293 57.715 58.000 0.015 0.000 1.175 279 F CB 0.414 39.454 39.000 0.067 0.000 1.542 279 F HN 0.490 nan 8.300 nan 0.000 0.661 280 Q N 3.480 123.289 119.800 0.014 0.000 3.004 280 Q HA -0.024 4.316 4.340 -0.000 0.000 0.256 280 Q C 1.082 176.967 176.000 -0.192 0.000 1.387 280 Q CA 0.166 55.808 55.803 -0.268 0.000 0.962 280 Q CB 0.010 28.372 28.738 -0.626 0.000 1.676 280 Q HN 0.663 nan 8.270 nan 0.000 0.568 281 E N 0.312 120.466 120.200 -0.076 0.000 2.401 281 E HA -0.092 4.258 4.350 -0.000 0.000 0.199 281 E C 0.547 177.121 176.600 -0.044 0.000 1.023 281 E CA 0.605 56.982 56.400 -0.039 0.000 0.859 281 E CB 0.317 30.003 29.700 -0.024 0.000 0.780 281 E HN 0.539 nan 8.360 nan 0.000 0.523 282 S N -1.721 113.901 115.700 -0.129 0.000 2.683 282 S HA 0.353 4.823 4.470 -0.000 0.000 0.269 282 S C -0.677 173.786 174.600 -0.229 0.000 1.165 282 S CA -0.848 57.326 58.200 -0.044 0.000 0.840 282 S CB 0.280 63.488 63.200 0.014 0.000 1.169 282 S HN 0.066 nan 8.310 nan 0.000 0.490 283 Y N 0.214 120.526 120.300 0.021 0.000 2.717 283 Y HA 0.504 5.054 4.550 -0.000 0.000 0.250 283 Y C 1.074 176.983 175.900 0.015 0.000 1.149 283 Y CA -0.246 57.864 58.100 0.017 0.000 1.211 283 Y CB 0.998 39.464 38.460 0.011 0.000 1.289 283 Y HN 0.732 nan 8.280 nan 0.000 0.552 284 S N 0.513 116.285 115.700 0.120 0.000 2.576 284 S HA 0.067 4.537 4.470 -0.000 0.000 0.276 284 S C 1.402 176.035 174.600 0.055 0.000 1.339 284 S CA 0.241 58.489 58.200 0.080 0.000 1.039 284 S CB 0.754 63.989 63.200 0.058 0.000 0.902 284 S HN 0.429 nan 8.310 nan 0.000 0.516 285 S N 3.541 119.270 115.700 0.049 0.000 2.607 285 S HA 0.104 4.574 4.470 -0.000 0.000 0.224 285 S C 0.881 175.498 174.600 0.029 0.000 0.969 285 S CA 0.025 58.248 58.200 0.037 0.000 0.927 285 S CB -0.152 63.068 63.200 0.034 0.000 0.772 285 S HN 0.744 nan 8.310 nan 0.000 0.533 286 K N 0.885 121.303 120.400 0.029 0.000 2.374 286 K HA 0.340 4.660 4.320 -0.000 0.000 0.196 286 K C -0.010 176.603 176.600 0.021 0.000 1.023 286 K CA 0.164 56.465 56.287 0.023 0.000 1.103 286 K CB 0.319 32.833 32.500 0.023 0.000 0.848 286 K HN 0.398 nan 8.250 nan 0.000 0.528 287 K N 0.714 121.127 120.400 0.022 0.000 2.480 287 K HA 0.426 4.746 4.320 -0.000 0.000 0.258 287 K C -1.033 175.576 176.600 0.016 0.000 0.990 287 K CA -0.935 55.362 56.287 0.018 0.000 0.857 287 K CB 1.873 34.381 32.500 0.015 0.000 1.384 287 K HN -0.217 nan 8.250 nan 0.000 0.446 288 L N 1.222 122.457 121.223 0.019 0.000 2.322 288 L HA 0.467 4.807 4.340 -0.000 0.000 0.279 288 L C -0.376 176.510 176.870 0.028 0.000 1.036 288 L CA -0.607 54.249 54.840 0.026 0.000 0.807 288 L CB 1.197 43.276 42.059 0.033 0.000 1.226 288 L HN 0.725 nan 8.230 nan 0.000 0.433 289 c N 1.251 119.871 118.600 0.034 0.000 2.455 289 c HA 0.612 5.182 4.570 -0.000 0.000 0.320 289 c C 0.761 174.914 174.090 0.105 0.000 1.226 289 c CA -0.429 55.930 56.329 0.050 0.000 1.569 289 c CB 1.853 44.362 42.510 -0.002 0.000 2.200 289 c HN 0.851 nan 8.230 nan 0.000 0.491 290 T N 3.821 118.479 114.554 0.173 0.000 2.882 290 T HA 0.478 4.828 4.350 -0.000 0.000 0.287 290 T C -0.111 174.761 174.700 0.287 0.000 1.014 290 T CA -0.208 62.037 62.100 0.241 0.000 1.049 290 T CB 0.460 69.518 68.868 0.318 0.000 1.001 290 T HN 0.390 nan 8.240 nan 0.000 0.525 291 L N 0.930 122.295 121.223 0.236 0.000 2.334 291 L HA 0.611 4.950 4.340 -0.000 0.000 0.270 291 L C 0.810 177.788 176.870 0.180 0.000 1.018 291 L CA -1.133 53.803 54.840 0.160 0.000 0.811 291 L CB 1.295 43.441 42.059 0.145 0.000 1.271 291 L HN 0.735 nan 8.230 nan 0.000 0.443 292 A N 3.277 126.079 122.820 -0.030 0.000 2.640 292 A HA 0.488 4.808 4.320 -0.000 0.000 0.282 292 A C 0.137 177.896 177.584 0.292 0.000 1.357 292 A CA 0.021 52.104 52.037 0.076 0.000 0.946 292 A CB -0.646 18.166 19.000 -0.312 0.000 1.065 292 A HN 0.523 nan 8.150 nan 0.000 0.541 293 I N 0.530 121.251 120.570 0.251 0.000 2.468 293 I HA 0.365 4.535 4.170 -0.000 0.000 0.285 293 I C -0.963 175.272 176.117 0.196 0.000 1.039 293 I CA -0.588 60.847 61.300 0.225 0.000 1.074 293 I CB 1.609 39.677 38.000 0.113 0.000 1.228 293 I HN 0.230 nan 8.210 nan 0.000 0.436 294 H N 3.341 122.344 119.070 -0.113 0.000 2.771 294 H HA 0.734 5.290 4.556 -0.000 0.000 0.367 294 H C -0.160 175.160 175.328 -0.014 0.000 1.172 294 H CA -0.722 55.268 56.048 -0.097 0.000 1.186 294 H CB 1.831 31.440 29.762 -0.255 0.000 1.790 294 H HN 0.636 nan 8.280 nan 0.000 0.556 295 A N 1.317 124.209 122.820 0.120 0.000 2.354 295 A HA 0.532 4.852 4.320 -0.000 0.000 0.269 295 A C -0.307 177.316 177.584 0.065 0.000 1.109 295 A CA -0.294 51.768 52.037 0.042 0.000 0.800 295 A CB -0.115 18.916 19.000 0.051 0.000 1.045 295 A HN 0.665 nan 8.150 nan 0.000 0.489 296 M N 2.655 122.259 119.600 0.007 0.000 2.197 296 M HA 0.268 4.748 4.480 -0.000 0.000 0.226 296 M C -1.963 174.325 176.300 -0.021 0.000 0.970 296 M CA -0.219 55.097 55.300 0.026 0.000 1.036 296 M CB 1.290 33.933 32.600 0.071 0.000 2.437 296 M HN 0.529 nan 8.290 nan 0.000 0.432 297 D N 5.076 125.462 120.400 -0.023 0.000 2.383 297 D HA 0.276 4.916 4.640 -0.000 0.000 0.245 297 D C -0.233 176.053 176.300 -0.023 0.000 1.263 297 D CA 0.527 54.506 54.000 -0.036 0.000 0.936 297 D CB 0.351 41.132 40.800 -0.031 0.000 1.053 297 D HN 0.623 nan 8.370 nan 0.000 0.507 298 I N 5.256 125.817 120.570 -0.016 0.000 2.352 298 I HA 0.165 4.335 4.170 -0.000 0.000 0.290 298 I C -1.769 174.348 176.117 0.001 0.000 1.036 298 I CA -1.764 59.538 61.300 0.002 0.000 1.336 298 I CB 1.147 39.163 38.000 0.028 0.000 1.407 298 I HN 0.042 nan 8.210 nan 0.000 0.497 299 P HA 0.288 nan 4.420 nan 0.000 0.277 299 P C -2.624 174.684 177.300 0.014 0.000 1.240 299 P CA -1.569 61.531 63.100 0.000 0.000 0.798 299 P CB 0.109 31.803 31.700 -0.009 0.000 0.979 300 P HA 0.023 nan 4.420 nan 0.000 0.270 300 P C -1.296 176.017 177.300 0.022 0.000 1.221 300 P CA -0.503 62.608 63.100 0.017 0.000 0.788 300 P CB -0.677 31.030 31.700 0.013 0.000 0.904 301 P HA -0.051 nan 4.420 nan 0.000 0.235 301 P C 0.871 178.184 177.300 0.022 0.000 1.177 301 P CA 1.130 64.241 63.100 0.018 0.000 0.785 301 P CB -0.096 31.612 31.700 0.013 0.000 0.885 302 T N -0.611 113.962 114.554 0.032 0.000 2.746 302 T HA 0.023 4.373 4.350 -0.000 0.000 0.267 302 T C 1.337 176.064 174.700 0.045 0.000 1.039 302 T CA 1.550 63.674 62.100 0.041 0.000 1.142 302 T CB -0.611 68.293 68.868 0.060 0.000 0.866 302 T HN 0.240 nan 8.240 nan 0.000 0.444 303 G N 1.627 110.450 108.800 0.039 0.000 2.705 303 G HA2 0.565 4.524 3.960 -0.000 0.000 0.299 303 G HA3 0.565 4.524 3.960 -0.000 0.000 0.299 303 G C -2.772 172.143 174.900 0.025 0.000 1.315 303 G CA -1.572 43.549 45.100 0.035 0.000 1.045 303 G HN 0.037 nan 8.290 nan 0.000 0.517 304 P HA 0.288 nan 4.420 nan 0.000 0.269 304 P C -0.647 176.674 177.300 0.035 0.000 1.209 304 P CA 0.356 63.461 63.100 0.009 0.000 0.776 304 P CB 1.139 32.836 31.700 -0.006 0.000 0.876 305 T N 1.208 115.779 114.554 0.028 0.000 2.893 305 T HA 0.212 4.562 4.350 -0.000 0.000 0.337 305 T C -1.058 173.698 174.700 0.093 0.000 1.587 305 T CA -0.320 61.841 62.100 0.102 0.000 1.066 305 T CB 0.362 69.299 68.868 0.115 0.000 1.414 305 T HN 0.277 nan 8.240 nan 0.000 0.488 306 W N 1.429 122.752 121.300 0.037 0.000 2.129 306 W HA 0.646 5.306 4.660 -0.000 0.000 0.349 306 W C 0.333 176.862 176.519 0.017 0.000 1.279 306 W CA -0.112 57.255 57.345 0.037 0.000 1.306 306 W CB 0.552 30.036 29.460 0.040 0.000 1.140 306 W HN 0.800 nan 8.180 nan 0.000 0.613 307 A N 2.250 125.234 122.820 0.273 0.000 2.381 307 A HA 0.673 4.993 4.320 -0.000 0.000 0.299 307 A C -1.592 176.048 177.584 0.094 0.000 1.049 307 A CA -0.786 51.342 52.037 0.151 0.000 0.715 307 A CB 0.662 19.742 19.000 0.134 0.000 1.222 307 A HN 0.597 nan 8.150 nan 0.000 0.428 308 L N 3.888 125.093 121.223 -0.030 0.000 2.287 308 L HA 0.508 4.847 4.340 -0.000 0.000 0.280 308 L C 1.016 177.891 176.870 0.009 0.000 1.055 308 L CA -0.304 54.441 54.840 -0.158 0.000 0.863 308 L CB 0.919 42.625 42.059 -0.587 0.000 1.245 308 L HN 0.902 nan 8.230 nan 0.000 0.432 309 G N 1.003 109.860 108.800 0.094 0.000 2.773 309 G HA2 0.425 4.385 3.960 -0.000 0.000 0.186 309 G HA3 0.425 4.385 3.960 -0.000 0.000 0.186 309 G C 1.057 176.052 174.900 0.158 0.000 1.411 309 G CA 0.298 45.468 45.100 0.117 0.000 1.054 309 G HN 0.551 nan 8.290 nan 0.000 0.579 310 A N -1.038 121.887 122.820 0.176 0.000 1.958 310 A HA -0.094 4.225 4.320 -0.000 0.000 0.221 310 A C 2.421 180.117 177.584 0.187 0.000 1.178 310 A CA 2.886 55.057 52.037 0.223 0.000 0.642 310 A CB -1.299 17.810 19.000 0.181 0.000 0.816 310 A HN 0.531 nan 8.150 nan 0.000 0.453 311 T N -1.293 113.377 114.554 0.195 0.000 2.759 311 T HA -0.149 4.200 4.350 -0.000 0.000 0.269 311 T C 1.592 176.388 174.700 0.159 0.000 1.042 311 T CA 1.644 63.855 62.100 0.185 0.000 1.140 311 T CB -0.338 68.667 68.868 0.229 0.000 0.864 311 T HN 0.506 nan 8.240 nan 0.000 0.455 312 F N 1.096 121.053 119.950 0.011 0.000 2.149 312 F HA 0.194 4.721 4.527 -0.000 0.000 0.294 312 F C 1.969 177.765 175.800 -0.006 0.000 1.095 312 F CA 0.579 58.557 58.000 -0.037 0.000 1.276 312 F CB -0.239 38.651 39.000 -0.183 0.000 1.023 312 F HN 0.022 nan 8.300 nan 0.000 0.480 313 I N 0.040 120.694 120.570 0.140 0.000 2.335 313 I HA -0.305 3.864 4.170 -0.000 0.000 0.251 313 I C 2.470 178.542 176.117 -0.075 0.000 1.129 313 I CA 1.234 62.533 61.300 -0.001 0.000 1.402 313 I CB -0.490 37.390 38.000 -0.200 0.000 1.069 313 I HN 0.089 nan 8.210 nan 0.000 0.424 314 R N 0.976 121.451 120.500 -0.042 0.000 2.120 314 R HA -0.218 4.122 4.340 -0.000 0.000 0.234 314 R C 2.218 178.452 176.300 -0.110 0.000 1.123 314 R CA 1.481 57.553 56.100 -0.048 0.000 0.975 314 R CB -0.010 30.301 30.300 0.019 0.000 0.866 314 R HN 0.068 nan 8.270 nan 0.000 0.446 315 K N -0.943 119.306 120.400 -0.253 0.000 2.166 315 K HA 0.061 4.380 4.320 -0.000 0.000 0.201 315 K C -0.543 175.610 176.600 -0.744 0.000 1.052 315 K CA 0.877 56.845 56.287 -0.533 0.000 0.969 315 K CB 0.428 32.480 32.500 -0.747 0.000 0.761 315 K HN -0.027 nan 8.250 nan 0.000 0.459 316 F N 0.762 120.559 119.950 -0.256 0.000 2.445 316 F HA 0.240 4.767 4.527 -0.000 0.000 0.348 316 F C -0.594 175.268 175.800 0.103 0.000 1.125 316 F CA -1.456 56.472 58.000 -0.120 0.000 0.983 316 F CB 0.815 39.576 39.000 -0.399 0.000 1.198 316 F HN -0.146 nan 8.300 nan 0.000 0.436 317 Y N 2.899 123.349 120.300 0.249 0.000 2.712 317 Y HA 0.166 4.716 4.550 -0.000 0.000 0.333 317 Y C 0.204 176.278 175.900 0.290 0.000 1.225 317 Y CA 0.420 58.677 58.100 0.262 0.000 1.499 317 Y CB 0.425 39.045 38.460 0.267 0.000 1.288 317 Y HN 0.554 nan 8.280 nan 0.000 0.575 318 T N 7.116 121.671 114.554 0.001 0.000 2.829 318 T HA 0.268 4.618 4.350 -0.000 0.000 0.280 318 T C -1.134 173.303 174.700 -0.438 0.000 0.999 318 T CA -0.883 61.119 62.100 -0.163 0.000 0.983 318 T CB 1.213 69.923 68.868 -0.264 0.000 0.968 318 T HN 0.637 nan 8.240 nan 0.000 0.446 319 E N 2.360 122.126 120.200 -0.723 0.000 2.185 319 E HA 0.397 4.747 4.350 -0.000 0.000 0.261 319 E C -1.331 174.671 176.600 -0.997 0.000 0.879 319 E CA -0.690 55.262 56.400 -0.745 0.000 0.756 319 E CB 0.712 29.864 29.700 -0.913 0.000 1.152 319 E HN 0.447 nan 8.360 nan 0.000 0.416 320 F N 3.220 122.631 119.950 -0.898 0.000 2.375 320 F HA 0.179 4.706 4.527 -0.000 0.000 0.362 320 F C 0.464 175.772 175.800 -0.821 0.000 1.129 320 F CA -0.668 56.568 58.000 -1.273 0.000 1.154 320 F CB 0.793 38.354 39.000 -2.398 0.000 1.205 320 F HN 0.327 nan 8.300 nan 0.000 0.513 321 D N 3.672 123.975 120.400 -0.162 0.000 2.428 321 D HA 0.176 4.816 4.640 -0.000 0.000 0.221 321 D C 1.188 177.644 176.300 0.261 0.000 1.123 321 D CA -0.206 53.800 54.000 0.011 0.000 0.869 321 D CB 0.675 41.434 40.800 -0.068 0.000 1.032 321 D HN 0.302 nan 8.370 nan 0.000 0.506 322 R N 2.870 123.546 120.500 0.294 0.000 2.090 322 R HA -0.066 4.274 4.340 -0.000 0.000 0.228 322 R C 1.772 178.182 176.300 0.183 0.000 1.110 322 R CA 0.618 56.904 56.100 0.311 0.000 0.973 322 R CB -0.278 30.247 30.300 0.374 0.000 0.869 322 R HN 0.364 nan 8.270 nan 0.000 0.440 323 R N 1.343 121.920 120.500 0.128 0.000 2.091 323 R HA -0.092 4.248 4.340 -0.000 0.000 0.238 323 R C 0.810 177.126 176.300 0.028 0.000 1.136 323 R CA 2.121 58.260 56.100 0.065 0.000 0.959 323 R CB -0.384 29.935 30.300 0.032 0.000 0.856 323 R HN 0.305 nan 8.270 nan 0.000 0.437 324 N N -0.502 118.200 118.700 0.003 0.000 2.205 324 N HA 0.146 4.886 4.740 -0.000 0.000 0.201 324 N C -0.889 174.616 175.510 -0.008 0.000 1.128 324 N CA 0.185 53.213 53.050 -0.036 0.000 0.867 324 N CB 0.342 38.754 38.487 -0.125 0.000 0.996 324 N HN 0.244 nan 8.380 nan 0.000 0.503 325 N N 1.554 120.288 118.700 0.056 0.000 2.688 325 N HA -0.227 4.512 4.740 -0.000 0.000 0.258 325 N C -0.949 174.600 175.510 0.065 0.000 1.016 325 N CA 0.529 53.611 53.050 0.054 0.000 0.747 325 N CB -0.607 37.859 38.487 -0.034 0.000 0.895 325 N HN 0.466 nan 8.380 nan 0.000 0.543 326 R N -0.347 120.234 120.500 0.134 0.000 2.817 326 R HA 0.757 5.096 4.340 -0.000 0.000 0.268 326 R C -1.444 174.925 176.300 0.115 0.000 1.027 326 R CA -0.829 55.322 56.100 0.086 0.000 0.928 326 R CB 1.433 31.720 30.300 -0.022 0.000 1.228 326 R HN 0.082 nan 8.270 nan 0.000 0.469 327 I N 0.560 121.098 120.570 -0.054 0.000 2.498 327 I HA 0.437 4.606 4.170 -0.000 0.000 0.290 327 I C -0.114 175.626 176.117 -0.627 0.000 1.032 327 I CA -0.952 60.085 61.300 -0.437 0.000 1.073 327 I CB 2.436 40.079 38.000 -0.596 0.000 1.251 327 I HN 0.866 nan 8.210 nan 0.000 0.426 328 G N 5.370 113.648 108.800 -0.870 0.000 2.416 328 G HA2 0.739 4.698 3.960 -0.000 0.000 0.329 328 G HA3 0.739 4.698 3.960 -0.000 0.000 0.329 328 G C -1.296 173.122 174.900 -0.802 0.000 1.173 328 G CA -0.311 44.123 45.100 -1.112 0.000 0.929 328 G HN 0.388 nan 8.290 nan 0.000 0.475 329 F N 0.650 120.536 119.950 -0.107 0.000 2.532 329 F HA 0.719 5.245 4.527 -0.000 0.000 0.321 329 F C 0.401 176.320 175.800 0.200 0.000 1.089 329 F CA -0.747 57.289 58.000 0.061 0.000 0.926 329 F CB 2.928 41.788 39.000 -0.234 0.000 1.168 329 F HN 0.689 nan 8.300 nan 0.000 0.459 330 A N 3.140 126.201 122.820 0.402 0.000 2.520 330 A HA 0.539 4.859 4.320 -0.000 0.000 0.298 330 A C -1.632 176.152 177.584 0.334 0.000 1.051 330 A CA -0.716 51.393 52.037 0.119 0.000 0.690 330 A CB 1.660 20.268 19.000 -0.654 0.000 1.281 330 A HN 0.703 nan 8.150 nan 0.000 0.402 331 L N 2.443 123.847 121.223 0.302 0.000 2.584 331 L HA 0.375 4.715 4.340 -0.000 0.000 0.272 331 L C 0.741 177.693 176.870 0.136 0.000 1.195 331 L CA 0.747 55.690 54.840 0.172 0.000 0.920 331 L CB -0.019 42.094 42.059 0.090 0.000 1.173 331 L HN 0.967 nan 8.230 nan 0.000 0.489 332 A N 7.550 130.441 122.820 0.118 0.000 2.351 332 A HA 0.647 4.966 4.320 -0.000 0.000 0.257 332 A C 0.303 177.994 177.584 0.178 0.000 1.087 332 A CA -0.375 51.816 52.037 0.256 0.000 0.798 332 A CB 0.548 19.750 19.000 0.335 0.000 1.033 332 A HN 0.925 nan 8.150 nan 0.000 0.488 333 R N 0.000 120.632 120.500 0.220 0.000 2.786 333 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 333 R CA 0.000 56.184 56.100 0.141 0.000 0.921 333 R CB 0.000 30.318 30.300 0.030 0.000 0.687 333 R HN 0.000 nan 8.270 nan 0.000 0.535