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 2ay6_1_B DATA FIRST_RESID 5 DATA SEQUENCE MLGNLKPQAP DKILALMGEF XXXXXXGKID LGVGVYKDAT GHTPIMRAVH DATA SEQUENCE AAEQRMLETE XTTKTYAGLS GEPEFQKAMG ELILGDGXXX LKSETTATLA DATA SEQUENCE TVGGTGALRQ ALELARMANP DLXXRXXXVF VSDPTWPNHV SIMNFMGLXP DATA SEQUENCE VQTYRYFDAE TRGVDFEGMK ADLAAAKKGD MVLLHGCCHN PTGANLTLDQ DATA SEQUENCE WAEIASILEK TGALPLIDLA YQGFGDGXLE EDAAGTRLIA SRIPEVLIAA DATA SEQUENCE SCSKNFGIYR ERTGCLLALC ADAATRELAQ GAMAFLNRQT YSFPPFHGAK DATA SEQUENCE IVSTVLTTPE LRADWMAELE AVRSGMLRLR EQLAGELRDL SGSDRFGFVA DATA SEQUENCE EHRGMFSRLG ATPEQVKRIK EEFGIYMVGD SRINIAGLND NTIPILARAI DATA SEQUENCE IEVGV 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.304 176.300 0.007 0.000 1.140 5 M CA 0.000 55.303 55.300 0.006 0.000 0.988 5 M CB 0.000 32.604 32.600 0.006 0.000 1.302 6 L N 0.871 122.098 121.223 0.007 0.000 2.353 6 L HA -0.003 4.337 4.340 -0.000 0.000 0.220 6 L C 2.065 178.940 176.870 0.007 0.000 1.133 6 L CA 1.389 56.234 54.840 0.008 0.000 0.798 6 L CB -0.838 41.226 42.059 0.008 0.000 0.922 6 L HN 0.604 nan 8.230 nan 0.000 0.445 7 G N -0.161 108.642 108.800 0.006 0.000 2.598 7 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 7 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 7 G C 1.160 176.064 174.900 0.006 0.000 1.131 7 G CA 0.219 45.322 45.100 0.005 0.000 0.785 7 G HN 0.372 nan 8.290 nan 0.000 0.539 8 N N 0.055 118.758 118.700 0.006 0.000 2.467 8 N HA 0.110 4.850 4.740 -0.000 0.000 0.184 8 N C 0.739 176.254 175.510 0.008 0.000 1.106 8 N CA -0.114 52.939 53.050 0.006 0.000 0.892 8 N CB 0.081 38.571 38.487 0.006 0.000 0.969 8 N HN 0.268 nan 8.380 nan 0.000 0.454 9 L N 0.743 121.971 121.223 0.010 0.000 2.485 9 L HA 0.045 4.385 4.340 -0.000 0.000 0.275 9 L C 0.514 177.391 176.870 0.011 0.000 1.207 9 L CA 0.182 55.030 54.840 0.012 0.000 0.855 9 L CB 0.328 42.395 42.059 0.013 0.000 1.114 9 L HN -0.158 nan 8.230 nan 0.000 0.485 10 K N 3.847 124.255 120.400 0.013 0.000 2.156 10 K HA 0.444 4.764 4.320 -0.000 0.000 0.254 10 K C -2.231 174.375 176.600 0.011 0.000 0.950 10 K CA -1.719 54.575 56.287 0.011 0.000 0.849 10 K CB 0.975 33.482 32.500 0.011 0.000 1.100 10 K HN 0.244 nan 8.250 nan 0.000 0.434 11 P HA 0.036 nan 4.420 nan 0.000 0.268 11 P C -0.880 176.423 177.300 0.005 0.000 1.204 11 P CA -0.187 62.916 63.100 0.005 0.000 0.768 11 P CB 0.699 32.400 31.700 0.002 0.000 0.842 12 Q N 0.827 120.629 119.800 0.002 0.000 2.215 12 Q HA 0.562 4.902 4.340 -0.000 0.000 0.256 12 Q C -0.084 175.910 176.000 -0.009 0.000 0.972 12 Q CA -0.819 54.985 55.803 0.001 0.000 0.889 12 Q CB 1.811 30.548 28.738 -0.002 0.000 1.281 12 Q HN 0.574 nan 8.270 nan 0.000 0.456 13 A N 2.593 125.405 122.820 -0.013 0.000 2.409 13 A HA 0.523 4.843 4.320 -0.000 0.000 0.262 13 A C -1.833 175.729 177.584 -0.036 0.000 1.113 13 A CA -0.799 51.225 52.037 -0.022 0.000 0.790 13 A CB -0.624 18.362 19.000 -0.024 0.000 1.046 13 A HN 0.437 nan 8.150 nan 0.000 0.496 14 P HA 0.358 nan 4.420 nan 0.000 0.276 14 P C -0.926 176.338 177.300 -0.060 0.000 1.252 14 P CA -0.402 62.672 63.100 -0.042 0.000 0.802 14 P CB 0.529 32.214 31.700 -0.027 0.000 1.035 15 D N 0.587 120.944 120.400 -0.072 0.000 2.339 15 D HA 0.004 4.644 4.640 -0.000 0.000 0.241 15 D C 1.428 177.688 176.300 -0.066 0.000 1.183 15 D CA -0.505 53.437 54.000 -0.097 0.000 0.859 15 D CB 0.668 41.394 40.800 -0.122 0.000 1.067 15 D HN 0.183 nan 8.370 nan 0.000 0.484 16 K N 4.792 125.152 120.400 -0.066 0.000 2.063 16 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 16 K C 1.527 178.114 176.600 -0.022 0.000 1.048 16 K CA 1.323 57.588 56.287 -0.037 0.000 0.928 16 K CB -0.582 31.893 32.500 -0.041 0.000 0.713 16 K HN 0.582 nan 8.250 nan 0.000 0.442 17 I N 1.212 121.755 120.570 -0.045 0.000 2.286 17 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 17 I C 2.433 178.551 176.117 0.001 0.000 1.115 17 I CA 1.035 62.322 61.300 -0.021 0.000 1.392 17 I CB -0.232 37.747 38.000 -0.034 0.000 1.065 17 I HN 0.038 nan 8.210 nan 0.000 0.418 18 L N 0.144 121.359 121.223 -0.013 0.000 2.270 18 L HA -0.012 4.328 4.340 -0.000 0.000 0.210 18 L C 2.818 179.694 176.870 0.010 0.000 1.104 18 L CA 0.597 55.435 54.840 -0.003 0.000 0.804 18 L CB -0.546 41.502 42.059 -0.017 0.000 0.937 18 L HN 0.186 nan 8.230 nan 0.000 0.450 19 A N 0.746 123.574 122.820 0.014 0.000 1.865 19 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 19 A C 2.233 179.863 177.584 0.076 0.000 1.191 19 A CA 1.470 53.527 52.037 0.034 0.000 0.623 19 A CB -0.742 18.275 19.000 0.028 0.000 0.826 19 A HN 0.323 nan 8.150 nan 0.000 0.444 20 L N -1.310 119.976 121.223 0.105 0.000 2.013 20 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 20 L C 2.852 179.786 176.870 0.107 0.000 1.073 20 L CA 2.081 57.043 54.840 0.203 0.000 0.753 20 L CB -0.528 41.669 42.059 0.230 0.000 0.890 20 L HN 0.597 nan 8.230 nan 0.000 0.432 21 M N -0.192 119.431 119.600 0.038 0.000 2.144 21 M HA -0.202 4.277 4.480 -0.000 0.000 0.260 21 M C 1.988 178.301 176.300 0.021 0.000 1.067 21 M CA 2.265 57.563 55.300 -0.004 0.000 1.095 21 M CB -0.413 32.181 32.600 -0.011 0.000 1.365 21 M HN 0.295 nan 8.290 nan 0.000 0.406 22 G N -0.538 108.282 108.800 0.034 0.000 2.403 22 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 22 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 22 G C 1.203 176.127 174.900 0.041 0.000 1.154 22 G CA 0.672 45.792 45.100 0.033 0.000 0.784 22 G HN 0.573 nan 8.290 nan 0.000 0.538 23 E N -0.327 119.921 120.200 0.080 0.000 2.007 23 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 23 E C 1.079 177.672 176.600 -0.013 0.000 0.999 23 E CA 0.091 56.561 56.400 0.117 0.000 0.811 23 E CB -0.162 29.747 29.700 0.349 0.000 0.762 23 E HN 0.343 nan 8.360 nan 0.000 0.450 32 K N 0.907 121.351 120.400 0.073 0.000 2.205 32 K HA 0.620 4.940 4.320 -0.000 0.000 0.279 32 K C -0.667 176.153 176.600 0.366 0.000 1.027 32 K CA -0.092 56.303 56.287 0.181 0.000 0.932 32 K CB 1.724 34.107 32.500 -0.195 0.000 1.032 32 K HN 0.108 nan 8.250 nan 0.000 0.466 33 I N 2.435 123.265 120.570 0.433 0.000 2.437 33 I HA 0.066 4.236 4.170 -0.000 0.000 0.279 33 I C -0.657 175.580 176.117 0.201 0.000 1.028 33 I CA -0.797 60.666 61.300 0.271 0.000 1.142 33 I CB 1.370 39.467 38.000 0.162 0.000 1.266 33 I HN 0.528 nan 8.210 nan 0.000 0.461 34 D N 6.630 126.958 120.400 -0.121 0.000 2.352 34 D HA 0.262 4.902 4.640 -0.000 0.000 0.245 34 D C -0.039 176.132 176.300 -0.214 0.000 1.224 34 D CA 0.030 53.727 54.000 -0.503 0.000 0.879 34 D CB 0.975 40.990 40.800 -1.309 0.000 1.057 34 D HN 0.262 nan 8.370 nan 0.000 0.491 35 L N 3.764 124.947 121.223 -0.067 0.000 3.202 35 L HA 0.418 4.757 4.340 -0.000 0.000 0.278 35 L C 1.280 178.173 176.870 0.038 0.000 1.268 35 L CA -0.154 54.683 54.840 -0.006 0.000 1.034 35 L CB 0.755 42.835 42.059 0.034 0.000 1.407 35 L HN 0.537 nan 8.230 nan 0.000 0.581 36 G N -1.172 107.626 108.800 -0.003 0.000 2.964 36 G HA2 0.115 4.075 3.960 -0.000 0.000 0.191 36 G HA3 0.115 4.075 3.960 -0.000 0.000 0.191 36 G C 0.102 175.050 174.900 0.080 0.000 1.978 36 G CA -0.068 45.058 45.100 0.042 0.000 0.861 36 G HN -0.086 nan 8.290 nan 0.000 0.584 37 V N 2.046 121.980 119.914 0.033 0.000 2.780 37 V HA 0.282 4.402 4.120 -0.000 0.000 0.301 37 V C 1.332 177.527 176.094 0.168 0.000 1.168 37 V CA 0.702 63.046 62.300 0.074 0.000 1.305 37 V CB 0.430 32.254 31.823 0.001 0.000 0.858 37 V HN 0.684 nan 8.190 nan 0.000 0.502 38 G N 6.427 115.424 108.800 0.329 0.000 2.690 38 G HA2 0.425 4.385 3.960 -0.000 0.000 0.294 38 G HA3 0.425 4.385 3.960 -0.000 0.000 0.294 38 G C -0.609 174.454 174.900 0.272 0.000 0.793 38 G CA -0.055 45.359 45.100 0.525 0.000 1.818 38 G HN 0.803 nan 8.290 nan 0.000 0.515 39 V N 2.622 122.597 119.914 0.102 0.000 2.808 39 V HA 0.266 4.386 4.120 -0.000 0.000 0.308 39 V C -0.896 175.229 176.094 0.051 0.000 1.099 39 V CA -1.270 61.034 62.300 0.007 0.000 0.920 39 V CB 2.021 33.670 31.823 -0.290 0.000 1.014 39 V HN 0.621 nan 8.190 nan 0.000 0.425 40 Y N 4.643 125.017 120.300 0.123 0.000 2.377 40 Y HA 0.511 5.061 4.550 -0.000 0.000 0.330 40 Y C 0.058 176.015 175.900 0.096 0.000 1.108 40 Y CA -0.156 58.017 58.100 0.121 0.000 1.308 40 Y CB 0.564 39.191 38.460 0.277 0.000 1.216 40 Y HN 0.575 nan 8.280 nan 0.000 0.518 41 K N 5.764 125.651 120.400 -0.854 0.000 2.324 41 K HA 0.251 4.571 4.320 -0.000 0.000 0.253 41 K C -0.909 175.177 176.600 -0.857 0.000 0.932 41 K CA -1.068 54.803 56.287 -0.693 0.000 0.799 41 K CB 1.406 33.704 32.500 -0.337 0.000 1.154 41 K HN 0.736 nan 8.250 nan 0.000 0.425 42 D N 1.318 121.401 120.400 -0.529 0.000 2.414 42 D HA 0.094 4.734 4.640 -0.000 0.000 0.251 42 D C 1.066 177.322 176.300 -0.073 0.000 1.252 42 D CA -0.458 53.439 54.000 -0.172 0.000 0.999 42 D CB 0.404 41.235 40.800 0.052 0.000 1.093 42 D HN 0.440 nan 8.370 nan 0.000 0.515 43 A N -0.321 122.511 122.820 0.019 0.000 2.009 43 A HA -0.177 4.143 4.320 -0.000 0.000 0.222 43 A C 1.701 179.277 177.584 -0.012 0.000 1.175 43 A CA 2.509 54.554 52.037 0.013 0.000 0.651 43 A CB -1.334 17.691 19.000 0.040 0.000 0.815 43 A HN 0.747 nan 8.150 nan 0.000 0.459 44 T N -3.630 110.925 114.554 0.003 0.000 3.264 44 T HA 0.459 4.809 4.350 -0.000 0.000 0.257 44 T C 0.919 175.391 174.700 -0.380 0.000 0.976 44 T CA 0.553 62.621 62.100 -0.053 0.000 0.908 44 T CB -0.360 68.609 68.868 0.168 0.000 1.082 44 T HN 1.694 nan 8.240 nan 0.000 0.567 45 G N 1.708 110.334 108.800 -0.290 0.000 2.371 45 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.299 45 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.299 45 G C -0.399 174.190 174.900 -0.518 0.000 1.014 45 G CA 0.046 44.934 45.100 -0.354 0.000 1.097 45 G HN 0.851 nan 8.290 nan 0.000 0.512 46 H N -1.266 117.748 119.070 -0.094 0.000 2.894 46 H HA 0.588 5.144 4.556 -0.000 0.000 0.367 46 H C -0.362 174.907 175.328 -0.099 0.000 1.144 46 H CA -0.595 55.412 56.048 -0.068 0.000 1.180 46 H CB 1.867 31.613 29.762 -0.026 0.000 1.758 46 H HN 0.111 nan 8.280 nan 0.000 0.541 47 T N 5.269 119.866 114.554 0.072 0.000 3.029 47 T HA 0.207 4.557 4.350 -0.000 0.000 0.346 47 T C -2.078 172.714 174.700 0.154 0.000 1.211 47 T CA -1.198 60.939 62.100 0.062 0.000 1.009 47 T CB 0.169 69.034 68.868 -0.005 0.000 1.084 47 T HN 0.409 nan 8.240 nan 0.000 0.536 48 P HA 0.383 nan 4.420 nan 0.000 0.274 48 P C -0.463 176.966 177.300 0.214 0.000 1.246 48 P CA -0.604 62.599 63.100 0.172 0.000 0.795 48 P CB 1.191 32.987 31.700 0.161 0.000 1.006 49 I N 1.322 121.996 120.570 0.174 0.000 2.325 49 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 49 I C 1.152 177.380 176.117 0.186 0.000 1.019 49 I CA -0.637 60.781 61.300 0.196 0.000 1.302 49 I CB 0.523 38.636 38.000 0.190 0.000 1.401 49 I HN 0.207 nan 8.210 nan 0.000 0.485 50 M N 5.753 125.478 119.600 0.209 0.000 2.251 50 M HA 0.069 4.549 4.480 -0.000 0.000 0.343 50 M C 1.482 177.892 176.300 0.182 0.000 1.245 50 M CA 0.416 55.833 55.300 0.195 0.000 1.061 50 M CB 0.406 33.152 32.600 0.243 0.000 1.723 50 M HN 0.558 nan 8.290 nan 0.000 0.449 51 R N 2.099 122.684 120.500 0.142 0.000 2.136 51 R HA -0.251 4.089 4.340 -0.000 0.000 0.242 51 R C 2.129 178.528 176.300 0.165 0.000 1.131 51 R CA 2.089 58.265 56.100 0.127 0.000 0.937 51 R CB -0.898 29.453 30.300 0.084 0.000 0.863 51 R HN 0.902 nan 8.270 nan 0.000 0.435 52 A N 0.792 123.713 122.820 0.167 0.000 1.908 52 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 52 A C 2.474 180.133 177.584 0.125 0.000 1.181 52 A CA 1.811 53.939 52.037 0.151 0.000 0.627 52 A CB -0.700 18.415 19.000 0.192 0.000 0.818 52 A HN 0.160 nan 8.150 nan 0.000 0.445 53 V N -0.102 119.900 119.914 0.147 0.000 2.287 53 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 53 V C 2.571 178.718 176.094 0.089 0.000 1.053 53 V CA 2.283 64.644 62.300 0.102 0.000 1.027 53 V CB -1.015 30.893 31.823 0.142 0.000 0.646 53 V HN 0.813 nan 8.190 nan 0.000 0.447 54 H N 0.485 119.593 119.070 0.064 0.000 2.387 54 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 54 H C 2.214 177.568 175.328 0.042 0.000 1.090 54 H CA 1.939 58.021 56.048 0.057 0.000 1.332 54 H CB 0.082 29.881 29.762 0.061 0.000 1.386 54 H HN 0.406 nan 8.280 nan 0.000 0.516 55 A N 0.911 123.812 122.820 0.135 0.000 1.930 55 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 55 A C 2.714 180.293 177.584 -0.008 0.000 1.175 55 A CA 1.447 53.531 52.037 0.078 0.000 0.627 55 A CB -0.863 18.198 19.000 0.102 0.000 0.815 55 A HN 0.552 nan 8.150 nan 0.000 0.443 56 A N -0.148 122.660 122.820 -0.020 0.000 1.873 56 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 56 A C 1.926 179.455 177.584 -0.092 0.000 1.186 56 A CA 1.591 53.591 52.037 -0.061 0.000 0.616 56 A CB -0.540 18.407 19.000 -0.088 0.000 0.823 56 A HN 0.603 nan 8.150 nan 0.000 0.442 57 E N -0.426 119.706 120.200 -0.113 0.000 2.085 57 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 57 E C 2.336 178.884 176.600 -0.085 0.000 0.994 57 E CA 1.465 57.809 56.400 -0.094 0.000 0.801 57 E CB -0.184 29.468 29.700 -0.081 0.000 0.743 57 E HN 0.712 nan 8.360 nan 0.000 0.453 58 Q N 0.190 119.903 119.800 -0.146 0.000 2.050 58 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 58 Q C 2.252 178.230 176.000 -0.037 0.000 0.980 58 Q CA 1.163 56.909 55.803 -0.096 0.000 0.840 58 Q CB -0.112 28.575 28.738 -0.085 0.000 0.898 58 Q HN 0.177 nan 8.270 nan 0.000 0.424 59 R N 0.089 120.570 120.500 -0.031 0.000 2.091 59 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 59 R C 2.275 178.571 176.300 -0.007 0.000 1.136 59 R CA 1.580 57.672 56.100 -0.014 0.000 0.959 59 R CB -0.218 30.073 30.300 -0.015 0.000 0.856 59 R HN 0.276 nan 8.270 nan 0.000 0.437 60 M N 0.249 119.842 119.600 -0.011 0.000 2.117 60 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 60 M C 2.241 178.565 176.300 0.040 0.000 1.065 60 M CA 1.218 56.529 55.300 0.019 0.000 1.114 60 M CB -0.265 32.345 32.600 0.016 0.000 1.361 60 M HN 0.189 nan 8.290 nan 0.000 0.408 61 L N 0.630 121.871 121.223 0.029 0.000 2.127 61 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 61 L C 1.809 178.687 176.870 0.012 0.000 1.089 61 L CA 2.041 56.894 54.840 0.023 0.000 0.757 61 L CB -0.638 41.425 42.059 0.007 0.000 0.899 61 L HN 0.417 nan 8.230 nan 0.000 0.434 62 E N -1.094 119.110 120.200 0.008 0.000 2.318 62 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 62 E C 1.849 178.453 176.600 0.006 0.000 0.998 62 E CA 1.315 57.718 56.400 0.005 0.000 0.859 62 E CB 0.283 29.986 29.700 0.004 0.000 0.812 62 E HN 0.664 nan 8.360 nan 0.000 0.492 63 T N -1.171 113.391 114.554 0.012 0.000 3.033 63 T HA 0.049 4.399 4.350 -0.000 0.000 0.248 63 T C 1.069 175.777 174.700 0.014 0.000 1.040 63 T CA -0.129 61.979 62.100 0.013 0.000 1.133 63 T CB 0.204 69.083 68.868 0.017 0.000 0.895 63 T HN -0.151 nan 8.240 nan 0.000 0.465 67 T N 0.354 114.848 114.554 -0.101 0.000 2.840 67 T HA 0.586 4.936 4.350 -0.000 0.000 0.317 67 T C -1.610 172.966 174.700 -0.206 0.000 1.401 67 T CA -0.609 61.409 62.100 -0.138 0.000 1.028 67 T CB 2.083 70.872 68.868 -0.132 0.000 1.317 67 T HN 0.101 nan 8.240 nan 0.000 0.495 68 K N 1.683 121.941 120.400 -0.237 0.000 2.592 68 K HA 0.248 4.568 4.320 -0.000 0.000 0.203 68 K C 0.116 176.494 176.600 -0.370 0.000 1.070 68 K CA -0.316 55.781 56.287 -0.318 0.000 1.062 68 K CB 0.705 33.054 32.500 -0.251 0.000 0.814 68 K HN 0.710 nan 8.250 nan 0.000 0.502 69 T N 0.756 115.110 114.554 -0.335 0.000 2.791 69 T HA -0.037 4.313 4.350 -0.000 0.000 0.323 69 T C 0.316 174.765 174.700 -0.418 0.000 1.082 69 T CA 0.130 62.003 62.100 -0.377 0.000 1.084 69 T CB 0.205 68.933 68.868 -0.234 0.000 0.992 69 T HN -0.006 nan 8.240 nan 0.000 0.547 70 Y N 0.664 120.727 120.300 -0.394 0.000 2.712 70 Y HA 0.336 4.886 4.550 -0.000 0.000 0.333 70 Y C 0.937 176.512 175.900 -0.542 0.000 1.225 70 Y CA 0.039 57.699 58.100 -0.733 0.000 1.499 70 Y CB -0.315 37.590 38.460 -0.925 0.000 1.288 70 Y HN 0.875 nan 8.280 nan 0.000 0.575 71 A N 2.570 125.170 122.820 -0.366 0.000 3.596 71 A HA 0.739 5.059 4.320 -0.000 0.000 0.189 71 A C 0.675 178.370 177.584 0.186 0.000 1.478 71 A CA -0.067 51.930 52.037 -0.066 0.000 1.680 71 A CB -0.615 18.363 19.000 -0.037 0.000 1.562 71 A HN 0.802 nan 8.150 nan 0.000 0.575 72 G N -0.465 108.488 108.800 0.255 0.000 2.355 72 G HA2 0.430 4.390 3.960 -0.000 0.000 0.276 72 G HA3 0.430 4.390 3.960 -0.000 0.000 0.276 72 G C 0.456 175.602 174.900 0.410 0.000 1.198 72 G CA -0.199 45.086 45.100 0.307 0.000 0.876 72 G HN 0.601 nan 8.290 nan 0.000 0.478 73 L N 2.743 124.142 121.223 0.293 0.000 2.131 73 L HA -0.039 4.301 4.340 -0.000 0.000 0.210 73 L C 2.325 179.237 176.870 0.069 0.000 1.092 73 L CA 2.008 56.861 54.840 0.021 0.000 0.759 73 L CB 0.003 41.957 42.059 -0.176 0.000 0.903 73 L HN 0.426 nan 8.230 nan 0.000 0.435 74 S N -0.349 115.416 115.700 0.108 0.000 2.557 74 S HA 0.594 5.064 4.470 -0.000 0.000 0.223 74 S C 0.538 175.232 174.600 0.157 0.000 0.969 74 S CA 0.254 58.522 58.200 0.113 0.000 0.927 74 S CB -0.100 63.154 63.200 0.091 0.000 0.806 74 S HN 0.798 nan 8.310 nan 0.000 0.489 75 G N 1.543 110.451 108.800 0.179 0.000 2.541 75 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.686 75 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.686 75 G C -1.483 173.531 174.900 0.190 0.000 1.286 75 G CA -1.061 44.148 45.100 0.181 0.000 0.894 75 G HN 0.085 nan 8.290 nan 0.000 0.575 76 E N 0.666 120.979 120.200 0.189 0.000 2.301 76 E HA 0.349 4.699 4.350 -0.000 0.000 0.275 76 E C -1.457 175.243 176.600 0.167 0.000 1.030 76 E CA -1.628 54.877 56.400 0.176 0.000 0.852 76 E CB 1.313 31.112 29.700 0.165 0.000 1.060 76 E HN 0.135 nan 8.360 nan 0.000 0.401 77 P HA -0.207 nan 4.420 nan 0.000 0.215 77 P C 0.669 178.006 177.300 0.061 0.000 1.157 77 P CA 1.561 64.709 63.100 0.080 0.000 0.874 77 P CB 0.393 32.130 31.700 0.063 0.000 0.790 78 E N -1.171 119.069 120.200 0.067 0.000 2.038 78 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 78 E C 1.845 178.464 176.600 0.031 0.000 1.000 78 E CA 1.081 57.503 56.400 0.037 0.000 0.803 78 E CB -1.461 28.259 29.700 0.033 0.000 0.750 78 E HN 0.220 nan 8.360 nan 0.000 0.448 79 F N 1.815 121.719 119.950 -0.077 0.000 2.095 79 F HA -0.257 4.270 4.527 0.000 0.000 0.298 79 F C 2.126 177.881 175.800 -0.076 0.000 1.104 79 F CA 1.873 59.806 58.000 -0.112 0.000 1.232 79 F CB -0.323 38.599 39.000 -0.130 0.000 0.987 79 F HN -0.031 nan 8.300 nan 0.000 0.475 80 Q N 0.066 119.822 119.800 -0.073 0.000 2.096 80 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 80 Q C 2.351 178.244 176.000 -0.179 0.000 0.982 80 Q CA 2.084 57.801 55.803 -0.144 0.000 0.850 80 Q CB -0.313 28.435 28.738 0.016 0.000 0.901 80 Q HN 0.453 nan 8.270 nan 0.000 0.422 81 K N 0.165 120.498 120.400 -0.112 0.000 2.007 81 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 81 K C 2.116 178.639 176.600 -0.129 0.000 1.047 81 K CA 0.984 57.216 56.287 -0.092 0.000 0.937 81 K CB -0.144 32.328 32.500 -0.047 0.000 0.718 81 K HN 0.160 nan 8.250 nan 0.000 0.438 82 A N 1.122 123.847 122.820 -0.157 0.000 1.908 82 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 82 A C 2.096 179.554 177.584 -0.210 0.000 1.181 82 A CA 1.584 53.524 52.037 -0.161 0.000 0.627 82 A CB -0.414 18.489 19.000 -0.163 0.000 0.818 82 A HN 0.266 nan 8.150 nan 0.000 0.445 83 M N -0.756 118.622 119.600 -0.371 0.000 2.132 83 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 83 M C 2.364 178.547 176.300 -0.194 0.000 1.065 83 M CA 1.476 56.559 55.300 -0.363 0.000 1.122 83 M CB -1.908 30.298 32.600 -0.657 0.000 1.365 83 M HN 0.471 nan 8.290 nan 0.000 0.411 84 G N -0.017 108.680 108.800 -0.171 0.000 2.422 84 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 84 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 84 G C 1.511 176.372 174.900 -0.066 0.000 1.146 84 G CA 0.730 45.772 45.100 -0.098 0.000 0.769 84 G HN 0.533 nan 8.290 nan 0.000 0.547 85 E N -0.395 119.765 120.200 -0.065 0.000 2.107 85 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 85 E C 2.353 178.941 176.600 -0.020 0.000 0.982 85 E CA 0.404 56.782 56.400 -0.037 0.000 0.809 85 E CB -0.127 29.554 29.700 -0.033 0.000 0.756 85 E HN 0.340 nan 8.360 nan 0.000 0.459 86 L N 1.326 122.536 121.223 -0.021 0.000 1.989 86 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 86 L C 2.009 178.892 176.870 0.022 0.000 1.071 86 L CA 1.739 56.595 54.840 0.027 0.000 0.749 86 L CB -0.314 41.774 42.059 0.048 0.000 0.890 86 L HN 0.082 nan 8.230 nan 0.000 0.431 87 I N -1.069 119.499 120.570 -0.003 0.000 2.133 87 I HA -0.275 3.895 4.170 -0.000 0.000 0.238 87 I C 2.107 178.211 176.117 -0.022 0.000 1.074 87 I CA 1.463 62.758 61.300 -0.007 0.000 1.342 87 I CB -0.257 37.733 38.000 -0.018 0.000 1.053 87 I HN 0.201 nan 8.210 nan 0.000 0.404 88 L N 0.002 121.208 121.223 -0.028 0.000 2.567 88 L HA 0.263 4.603 4.340 -0.000 0.000 0.225 88 L C 1.460 178.314 176.870 -0.027 0.000 1.119 88 L CA 0.251 55.072 54.840 -0.031 0.000 0.871 88 L CB -0.682 41.360 42.059 -0.030 0.000 1.036 88 L HN 0.491 nan 8.230 nan 0.000 0.459 89 G N 1.084 109.871 108.800 -0.021 0.000 2.596 89 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.295 89 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.295 89 G C 0.235 175.125 174.900 -0.017 0.000 1.240 89 G CA 0.639 45.729 45.100 -0.016 0.000 0.985 89 G HN 0.335 nan 8.290 nan 0.000 0.555 90 D N 1.586 121.977 120.400 -0.015 0.000 2.378 90 D HA 0.371 5.011 4.640 -0.000 0.000 0.227 90 D C 1.592 177.883 176.300 -0.014 0.000 1.012 90 D CA 1.217 55.209 54.000 -0.013 0.000 0.905 90 D CB -0.234 40.559 40.800 -0.011 0.000 0.895 90 D HN 0.684 nan 8.370 nan 0.000 0.532 96 K N 2.885 123.280 120.400 -0.010 0.000 2.423 96 K HA 0.330 4.650 4.320 -0.000 0.000 0.234 96 K C 1.100 177.697 176.600 -0.005 0.000 1.051 96 K CA 0.395 56.678 56.287 -0.006 0.000 1.021 96 K CB 1.394 33.892 32.500 -0.003 0.000 1.474 96 K HN 0.781 nan 8.250 nan 0.000 0.474 97 S N 0.667 116.364 115.700 -0.006 0.000 2.402 97 S HA -0.259 4.211 4.470 -0.000 0.000 0.233 97 S C 1.684 176.284 174.600 0.000 0.000 1.030 97 S CA 1.412 59.610 58.200 -0.005 0.000 1.003 97 S CB -0.113 63.084 63.200 -0.005 0.000 0.813 97 S HN 0.703 nan 8.310 nan 0.000 0.477 98 E N 1.726 121.926 120.200 0.001 0.000 2.171 98 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 98 E C 1.425 178.027 176.600 0.004 0.000 0.997 98 E CA 1.686 58.088 56.400 0.003 0.000 0.810 98 E CB -0.254 29.447 29.700 0.002 0.000 0.738 98 E HN 0.865 nan 8.360 nan 0.000 0.467 99 T N -2.567 111.989 114.554 0.003 0.000 3.085 99 T HA 0.185 4.535 4.350 -0.000 0.000 0.264 99 T C 0.201 174.905 174.700 0.006 0.000 1.019 99 T CA -0.379 61.724 62.100 0.005 0.000 0.910 99 T CB 0.712 69.583 68.868 0.005 0.000 1.059 99 T HN -0.136 nan 8.240 nan 0.000 0.542 100 T N 2.637 117.194 114.554 0.005 0.000 2.794 100 T HA 0.747 5.097 4.350 -0.000 0.000 0.280 100 T C -0.294 174.412 174.700 0.009 0.000 0.987 100 T CA -0.613 61.490 62.100 0.005 0.000 0.993 100 T CB 1.523 70.390 68.868 -0.002 0.000 0.939 100 T HN 0.444 nan 8.240 nan 0.000 0.449 101 A N 2.882 125.711 122.820 0.015 0.000 2.317 101 A HA 0.763 5.083 4.320 -0.000 0.000 0.327 101 A C 0.117 177.717 177.584 0.026 0.000 1.178 101 A CA -0.655 51.396 52.037 0.023 0.000 0.817 101 A CB 0.718 19.734 19.000 0.027 0.000 1.189 101 A HN 0.724 nan 8.150 nan 0.000 0.489 102 T N 2.649 117.223 114.554 0.033 0.000 2.863 102 T HA 0.617 4.967 4.350 -0.000 0.000 0.285 102 T C -0.929 173.815 174.700 0.074 0.000 1.009 102 T CA -0.372 61.752 62.100 0.040 0.000 0.989 102 T CB 1.136 70.013 68.868 0.016 0.000 1.004 102 T HN 0.552 nan 8.240 nan 0.000 0.455 103 L N 2.348 123.629 121.223 0.097 0.000 2.439 103 L HA 0.716 5.056 4.340 -0.000 0.000 0.270 103 L C -0.504 176.473 176.870 0.178 0.000 0.972 103 L CA -0.954 53.961 54.840 0.124 0.000 0.836 103 L CB 1.444 43.563 42.059 0.102 0.000 1.255 103 L HN 0.836 nan 8.230 nan 0.000 0.404 104 A N 3.023 125.971 122.820 0.214 0.000 2.409 104 A HA 0.632 4.952 4.320 -0.000 0.000 0.262 104 A C 0.248 177.928 177.584 0.161 0.000 1.113 104 A CA 0.043 52.219 52.037 0.231 0.000 0.790 104 A CB 0.510 19.582 19.000 0.120 0.000 1.046 104 A HN 0.749 nan 8.150 nan 0.000 0.496 105 T N -1.620 113.014 114.554 0.133 0.000 2.858 105 T HA 0.555 4.905 4.350 -0.000 0.000 0.285 105 T C -0.408 174.306 174.700 0.024 0.000 1.052 105 T CA -0.647 61.533 62.100 0.134 0.000 1.009 105 T CB 0.915 69.874 68.868 0.152 0.000 1.241 105 T HN 0.558 nan 8.240 nan 0.000 0.542 106 V N 2.043 121.954 119.914 -0.005 0.000 2.223 106 V HA 0.573 4.693 4.120 -0.000 0.000 0.249 106 V C 1.371 177.458 176.094 -0.013 0.000 1.233 106 V CA 0.496 62.740 62.300 -0.094 0.000 1.131 106 V CB -1.101 30.594 31.823 -0.213 0.000 1.298 106 V HN 1.488 nan 8.190 nan 0.000 0.498 107 G N 4.056 112.851 108.800 -0.008 0.000 2.796 107 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.226 107 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.226 107 G C 0.815 175.743 174.900 0.047 0.000 1.381 107 G CA -0.156 44.954 45.100 0.017 0.000 0.867 107 G HN 0.984 nan 8.290 nan 0.000 0.552 108 G N -1.736 107.085 108.800 0.036 0.000 2.421 108 G HA2 0.133 4.093 3.960 -0.000 0.000 0.217 108 G HA3 0.133 4.093 3.960 -0.000 0.000 0.217 108 G C 1.811 176.765 174.900 0.090 0.000 1.143 108 G CA 2.251 47.373 45.100 0.038 0.000 0.784 108 G HN 1.158 nan 8.290 nan 0.000 0.541 109 T N 0.993 115.624 114.554 0.128 0.000 2.777 109 T HA -0.030 4.320 4.350 -0.000 0.000 0.266 109 T C 2.514 177.304 174.700 0.151 0.000 1.040 109 T CA 1.346 63.568 62.100 0.203 0.000 1.141 109 T CB -0.465 68.541 68.868 0.229 0.000 0.868 109 T HN 0.329 nan 8.240 nan 0.000 0.444 110 G N 1.129 110.000 108.800 0.119 0.000 2.422 110 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.218 110 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.218 110 G C 1.813 176.798 174.900 0.142 0.000 1.146 110 G CA 0.869 46.048 45.100 0.131 0.000 0.769 110 G HN 0.578 nan 8.290 nan 0.000 0.547 111 A N 0.393 123.289 122.820 0.128 0.000 1.969 111 A HA 0.143 4.463 4.320 -0.000 0.000 0.218 111 A C 2.418 180.077 177.584 0.125 0.000 1.169 111 A CA 1.106 53.216 52.037 0.122 0.000 0.635 111 A CB -0.311 18.752 19.000 0.106 0.000 0.810 111 A HN 0.365 nan 8.150 nan 0.000 0.445 112 L N -1.230 120.080 121.223 0.145 0.000 2.027 112 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 112 L C 2.763 179.722 176.870 0.150 0.000 1.074 112 L CA 1.666 56.605 54.840 0.166 0.000 0.745 112 L CB -0.403 41.802 42.059 0.243 0.000 0.898 112 L HN 0.380 nan 8.230 nan 0.000 0.433 113 R N 0.308 120.895 120.500 0.145 0.000 2.073 113 R HA -0.198 4.142 4.340 -0.000 0.000 0.234 113 R C 2.231 178.602 176.300 0.118 0.000 1.134 113 R CA 1.564 57.745 56.100 0.134 0.000 0.952 113 R CB -0.487 29.889 30.300 0.127 0.000 0.850 113 R HN 0.147 nan 8.270 nan 0.000 0.433 114 Q N -0.316 119.553 119.800 0.115 0.000 2.170 114 Q HA 0.042 4.382 4.340 -0.000 0.000 0.203 114 Q C 1.858 177.912 176.000 0.090 0.000 0.976 114 Q CA 2.029 57.889 55.803 0.096 0.000 0.858 114 Q CB -0.363 28.437 28.738 0.103 0.000 0.907 114 Q HN 0.479 nan 8.270 nan 0.000 0.433 115 A N -0.498 122.380 122.820 0.097 0.000 1.929 115 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 115 A C 1.961 179.596 177.584 0.086 0.000 1.176 115 A CA 0.972 53.062 52.037 0.088 0.000 0.628 115 A CB -0.511 18.545 19.000 0.092 0.000 0.816 115 A HN 0.384 nan 8.150 nan 0.000 0.444 116 L N -0.679 120.601 121.223 0.095 0.000 2.109 116 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 116 L C 2.581 179.499 176.870 0.080 0.000 1.086 116 L CA 0.926 55.820 54.840 0.090 0.000 0.760 116 L CB -0.480 41.641 42.059 0.103 0.000 0.910 116 L HN 0.330 nan 8.230 nan 0.000 0.437 117 E N 0.188 120.438 120.200 0.083 0.000 2.047 117 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 117 E C 2.147 178.789 176.600 0.069 0.000 0.987 117 E CA 1.064 57.509 56.400 0.075 0.000 0.799 117 E CB -0.318 29.428 29.700 0.076 0.000 0.752 117 E HN 0.260 nan 8.360 nan 0.000 0.449 118 L N 1.104 122.369 121.223 0.070 0.000 2.017 118 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 118 L C 2.258 179.159 176.870 0.052 0.000 1.073 118 L CA 2.193 57.070 54.840 0.062 0.000 0.745 118 L CB -0.789 41.307 42.059 0.062 0.000 0.894 118 L HN 0.052 nan 8.230 nan 0.000 0.432 119 A N -0.545 122.308 122.820 0.056 0.000 1.908 119 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 119 A C 2.553 180.165 177.584 0.046 0.000 1.181 119 A CA 1.942 54.011 52.037 0.053 0.000 0.627 119 A CB -0.681 18.356 19.000 0.062 0.000 0.818 119 A HN 0.512 nan 8.150 nan 0.000 0.445 120 R N -1.012 119.516 120.500 0.047 0.000 2.092 120 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 120 R C 2.212 178.530 176.300 0.030 0.000 1.119 120 R CA 1.565 57.687 56.100 0.038 0.000 0.970 120 R CB -0.305 30.017 30.300 0.037 0.000 0.864 120 R HN 0.562 nan 8.270 nan 0.000 0.440 121 M N -0.118 119.503 119.600 0.034 0.000 2.080 121 M HA -0.178 4.302 4.480 -0.000 0.000 0.260 121 M C 2.398 178.705 176.300 0.012 0.000 1.068 121 M CA 2.016 57.330 55.300 0.023 0.000 1.109 121 M CB -0.311 32.305 32.600 0.025 0.000 1.342 121 M HN 0.311 nan 8.290 nan 0.000 0.405 122 A N -0.183 122.648 122.820 0.018 0.000 2.067 122 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 122 A C 0.759 178.353 177.584 0.016 0.000 1.158 122 A CA 1.514 53.560 52.037 0.014 0.000 0.661 122 A CB -0.405 18.608 19.000 0.021 0.000 0.801 122 A HN 0.583 nan 8.150 nan 0.000 0.452 123 N N -2.281 116.432 118.700 0.021 0.000 2.812 123 N HA 0.290 5.030 4.740 -0.000 0.000 0.262 123 N C -2.830 172.694 175.510 0.022 0.000 1.241 123 N CA -1.244 51.819 53.050 0.022 0.000 0.854 123 N CB 1.247 39.752 38.487 0.030 0.000 1.506 123 N HN -0.257 nan 8.380 nan 0.000 0.576 124 P HA -0.028 nan 4.420 nan 0.000 0.218 124 P C -0.529 176.779 177.300 0.014 0.000 1.148 124 P CA 1.145 64.252 63.100 0.012 0.000 0.822 124 P CB 0.203 31.907 31.700 0.006 0.000 0.784 125 D N -0.241 120.169 120.400 0.017 0.000 2.889 125 D HA 0.066 4.706 4.640 -0.000 0.000 0.243 125 D C 0.490 176.809 176.300 0.031 0.000 1.270 125 D CA -0.006 54.006 54.000 0.020 0.000 0.838 125 D CB 0.109 40.920 40.800 0.019 0.000 1.040 125 D HN 0.164 nan 8.370 nan 0.000 0.480 134 F N 3.986 124.001 119.950 0.109 0.000 2.404 134 F HA 0.803 5.330 4.527 0.000 0.000 0.339 134 F C 0.413 176.303 175.800 0.150 0.000 1.105 134 F CA -0.478 57.620 58.000 0.163 0.000 1.087 134 F CB 1.938 41.104 39.000 0.277 0.000 1.143 134 F HN 0.455 nan 8.300 nan 0.000 0.491 135 V N -0.469 119.526 119.914 0.134 0.000 3.040 135 V HA 0.752 4.872 4.120 -0.000 0.000 0.312 135 V C -0.300 175.439 176.094 -0.591 0.000 1.115 135 V CA -1.228 61.029 62.300 -0.071 0.000 0.998 135 V CB 1.308 33.115 31.823 -0.026 0.000 1.042 135 V HN 0.747 nan 8.190 nan 0.000 0.433 136 S N 0.578 115.897 115.700 -0.636 0.000 2.585 136 S HA 0.408 4.878 4.470 -0.000 0.000 0.273 136 S C -0.348 174.080 174.600 -0.288 0.000 1.339 136 S CA -0.081 57.633 58.200 -0.811 0.000 1.028 136 S CB 0.939 63.927 63.200 -0.354 0.000 0.906 136 S HN 1.103 nan 8.310 nan 0.000 0.528 137 D N 2.312 122.632 120.400 -0.132 0.000 2.460 137 D HA 0.486 5.126 4.640 -0.000 0.000 0.232 137 D C -2.074 174.307 176.300 0.135 0.000 1.079 137 D CA -1.895 52.116 54.000 0.018 0.000 0.864 137 D CB 1.124 41.955 40.800 0.051 0.000 1.048 137 D HN 0.341 nan 8.370 nan 0.000 0.523 138 P HA 0.382 nan 4.420 nan 0.000 0.310 138 P C -0.546 176.778 177.300 0.039 0.000 1.309 138 P CA -0.456 62.661 63.100 0.029 0.000 0.769 138 P CB 1.724 33.414 31.700 -0.016 0.000 1.327 139 T N -2.405 112.177 114.554 0.046 0.000 2.769 139 T HA 0.295 4.645 4.350 -0.000 0.000 0.306 139 T C -1.928 172.886 174.700 0.189 0.000 1.400 139 T CA -0.456 61.731 62.100 0.145 0.000 1.007 139 T CB 0.127 69.164 68.868 0.282 0.000 1.392 139 T HN 0.328 nan 8.240 nan 0.000 0.500 140 W N 4.080 125.416 121.300 0.060 0.000 2.505 140 W HA 0.275 4.935 4.660 0.000 0.000 0.332 140 W C -2.079 174.361 176.519 -0.132 0.000 1.434 140 W CA -1.356 55.900 57.345 -0.149 0.000 1.320 140 W CB 0.291 29.517 29.460 -0.390 0.000 1.363 140 W HN 0.585 nan 8.180 nan 0.000 0.565 141 P HA -0.301 nan 4.420 nan 0.000 0.216 141 P C 1.397 178.438 177.300 -0.432 0.000 1.150 141 P CA 2.037 64.955 63.100 -0.303 0.000 0.843 141 P CB 0.091 31.609 31.700 -0.304 0.000 0.787 142 N N -1.826 116.325 118.700 -0.915 0.000 2.443 142 N HA -0.162 4.578 4.740 -0.000 0.000 0.184 142 N C 1.559 176.842 175.510 -0.378 0.000 1.037 142 N CA 0.543 53.088 53.050 -0.841 0.000 0.896 142 N CB -0.160 37.401 38.487 -1.544 0.000 0.959 142 N HN 0.368 nan 8.380 nan 0.000 0.442 143 H N -0.554 118.420 119.070 -0.159 0.000 2.270 143 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 143 H C 2.158 177.484 175.328 -0.004 0.000 1.077 143 H CA 1.463 57.530 56.048 0.031 0.000 1.294 143 H CB 0.180 30.013 29.762 0.119 0.000 1.371 143 H HN 0.005 nan 8.280 nan 0.000 0.491 144 V N -0.095 119.887 119.914 0.113 0.000 2.490 144 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 144 V C 2.470 178.578 176.094 0.022 0.000 1.061 144 V CA 1.690 64.020 62.300 0.050 0.000 1.064 144 V CB -0.454 31.380 31.823 0.018 0.000 0.670 144 V HN 0.384 nan 8.190 nan 0.000 0.461 145 S N 0.205 115.888 115.700 -0.028 0.000 2.351 145 S HA -0.190 4.280 4.470 -0.000 0.000 0.220 145 S C 1.933 176.554 174.600 0.035 0.000 1.035 145 S CA 2.038 60.216 58.200 -0.035 0.000 1.031 145 S CB -0.364 62.758 63.200 -0.131 0.000 0.928 145 S HN 0.520 nan 8.310 nan 0.000 0.433 146 I N 1.155 121.741 120.570 0.027 0.000 2.194 146 I HA -0.262 3.908 4.170 -0.000 0.000 0.246 146 I C 2.618 178.847 176.117 0.187 0.000 1.093 146 I CA 1.597 62.959 61.300 0.105 0.000 1.355 146 I CB -0.382 37.676 38.000 0.096 0.000 1.046 146 I HN 0.379 nan 8.210 nan 0.000 0.413 147 M N 0.045 119.721 119.600 0.126 0.000 2.132 147 M HA -0.178 4.302 4.480 -0.000 0.000 0.263 147 M C 2.092 178.442 176.300 0.084 0.000 1.065 147 M CA 1.607 56.967 55.300 0.100 0.000 1.122 147 M CB -0.498 32.145 32.600 0.071 0.000 1.365 147 M HN 0.271 nan 8.290 nan 0.000 0.411 148 N N 0.486 119.236 118.700 0.084 0.000 2.058 148 N HA -0.167 4.573 4.740 -0.000 0.000 0.191 148 N C 1.584 177.149 175.510 0.092 0.000 1.037 148 N CA 1.403 54.491 53.050 0.064 0.000 0.848 148 N CB -0.699 37.821 38.487 0.055 0.000 1.021 148 N HN 0.273 nan 8.380 nan 0.000 0.422 149 F N 1.787 121.731 119.950 -0.010 0.000 2.087 149 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 149 F C 2.267 178.068 175.800 0.000 0.000 1.100 149 F CA 1.541 59.537 58.000 -0.007 0.000 1.226 149 F CB -0.332 38.663 39.000 -0.007 0.000 0.983 149 F HN -0.025 nan 8.300 nan 0.000 0.479 150 M N -0.252 119.322 119.600 -0.044 0.000 2.476 150 M HA 0.079 4.559 4.480 -0.000 0.000 0.262 150 M C 1.520 177.740 176.300 -0.133 0.000 1.079 150 M CA 1.216 56.425 55.300 -0.150 0.000 1.104 150 M CB -0.643 31.977 32.600 0.032 0.000 1.409 150 M HN 0.453 nan 8.290 nan 0.000 0.467 151 G N 1.568 110.319 108.800 -0.081 0.000 2.149 151 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.235 151 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.235 151 G C -0.039 174.841 174.900 -0.033 0.000 1.018 151 G CA -0.220 44.843 45.100 -0.062 0.000 0.728 151 G HN 0.366 nan 8.290 nan 0.000 0.508 155 V N 2.774 122.640 119.914 -0.080 0.000 2.459 155 V HA 0.573 4.693 4.120 -0.000 0.000 0.295 155 V C -0.114 175.875 176.094 -0.176 0.000 1.029 155 V CA -0.397 61.838 62.300 -0.107 0.000 0.874 155 V CB 1.851 33.643 31.823 -0.052 0.000 0.985 155 V HN 0.491 nan 8.190 nan 0.000 0.438 156 Q N 1.703 121.320 119.800 -0.304 0.000 2.399 156 Q HA 0.706 5.046 4.340 -0.000 0.000 0.276 156 Q C -0.652 175.216 176.000 -0.220 0.000 1.098 156 Q CA -0.800 54.781 55.803 -0.371 0.000 0.827 156 Q CB 2.797 31.055 28.738 -0.799 0.000 1.386 156 Q HN 0.883 nan 8.270 nan 0.000 0.443 157 T N -1.487 113.018 114.554 -0.083 0.000 2.841 157 T HA 0.591 4.941 4.350 -0.000 0.000 0.283 157 T C -0.809 173.982 174.700 0.153 0.000 1.000 157 T CA -0.733 61.363 62.100 -0.007 0.000 0.977 157 T CB 0.467 69.312 68.868 -0.039 0.000 0.979 157 T HN 0.489 nan 8.240 nan 0.000 0.446 158 Y N 0.778 121.225 120.300 0.245 0.000 2.387 158 Y HA 0.734 5.284 4.550 -0.000 0.000 0.330 158 Y C 0.317 176.326 175.900 0.183 0.000 1.133 158 Y CA -1.768 56.468 58.100 0.226 0.000 1.152 158 Y CB 0.857 39.454 38.460 0.229 0.000 1.215 158 Y HN 0.639 nan 8.280 nan 0.000 0.466 159 R N 1.869 122.580 120.500 0.350 0.000 2.590 159 R HA 0.121 4.461 4.340 -0.000 0.000 0.274 159 R C -0.840 175.693 176.300 0.387 0.000 1.061 159 R CA 0.271 56.523 56.100 0.253 0.000 1.081 159 R CB 0.332 30.716 30.300 0.140 0.000 0.984 159 R HN 0.973 nan 8.270 nan 0.000 0.448 160 Y N 1.782 122.183 120.300 0.170 0.000 3.260 160 Y HA 0.185 4.735 4.550 0.000 0.000 0.202 160 Y C -0.498 175.471 175.900 0.114 0.000 0.962 160 Y CA -0.387 57.811 58.100 0.164 0.000 1.582 160 Y CB 0.350 38.894 38.460 0.141 0.000 1.478 160 Y HN 0.475 nan 8.280 nan 0.000 0.384 161 F N 3.554 123.636 119.950 0.221 0.000 2.444 161 F HA 0.218 4.745 4.527 0.000 0.000 0.360 161 F C 0.258 176.076 175.800 0.029 0.000 1.106 161 F CA -0.664 57.400 58.000 0.107 0.000 1.170 161 F CB 0.258 39.329 39.000 0.118 0.000 1.113 161 F HN 0.060 nan 8.300 nan 0.000 0.521 162 D N 6.089 126.145 120.400 -0.574 0.000 2.508 162 D HA 0.166 4.806 4.640 -0.000 0.000 0.224 162 D C 1.236 177.145 176.300 -0.652 0.000 1.171 162 D CA 0.477 54.206 54.000 -0.452 0.000 1.006 162 D CB 0.881 41.474 40.800 -0.346 0.000 1.073 162 D HN 0.796 nan 8.370 nan 0.000 0.513 163 A N 3.858 126.453 122.820 -0.376 0.000 1.923 163 A HA -0.283 4.037 4.320 -0.000 0.000 0.222 163 A C 2.017 179.490 177.584 -0.186 0.000 1.258 163 A CA 1.606 53.539 52.037 -0.173 0.000 0.670 163 A CB -0.280 18.726 19.000 0.009 0.000 0.834 163 A HN 0.549 nan 8.150 nan 0.000 0.470 164 E N -0.867 119.232 120.200 -0.169 0.000 2.033 164 E HA -0.116 4.234 4.350 -0.000 0.000 0.189 164 E C 2.283 178.784 176.600 -0.166 0.000 0.979 164 E CA 1.940 58.260 56.400 -0.133 0.000 0.802 164 E CB -0.493 29.152 29.700 -0.092 0.000 0.763 164 E HN 0.734 nan 8.360 nan 0.000 0.449 165 T N -1.811 112.628 114.554 -0.192 0.000 3.160 165 T HA 0.026 4.376 4.350 -0.000 0.000 0.257 165 T C 0.959 175.543 174.700 -0.194 0.000 1.147 165 T CA 0.624 62.629 62.100 -0.157 0.000 1.064 165 T CB -0.073 68.718 68.868 -0.128 0.000 0.949 165 T HN 0.112 nan 8.240 nan 0.000 0.526 166 R N -0.149 120.129 120.500 -0.370 0.000 4.016 166 R HA -0.119 4.221 4.340 -0.000 0.000 0.385 166 R C 0.785 176.982 176.300 -0.172 0.000 1.158 166 R CA 0.955 56.834 56.100 -0.367 0.000 1.117 166 R CB -1.937 28.177 30.300 -0.311 0.000 1.635 166 R HN 0.751 nan 8.270 nan 0.000 0.560 167 G N -1.625 107.006 108.800 -0.282 0.000 2.782 167 G HA2 0.579 4.539 3.960 -0.000 0.000 0.201 167 G HA3 0.579 4.539 3.960 -0.000 0.000 0.201 167 G C -0.710 174.050 174.900 -0.233 0.000 1.374 167 G CA -0.139 44.910 45.100 -0.085 0.000 1.039 167 G HN 0.052 nan 8.290 nan 0.000 0.576 168 V N 0.362 120.169 119.914 -0.178 0.000 2.481 168 V HA 0.289 4.409 4.120 -0.000 0.000 0.286 168 V C -0.664 175.296 176.094 -0.223 0.000 1.042 168 V CA -0.305 61.816 62.300 -0.297 0.000 0.928 168 V CB 1.654 33.218 31.823 -0.432 0.000 0.986 168 V HN 0.724 nan 8.190 nan 0.000 0.462 169 D N 2.548 122.822 120.400 -0.210 0.000 2.564 169 D HA 0.195 4.835 4.640 -0.000 0.000 0.226 169 D C 0.665 176.928 176.300 -0.062 0.000 1.149 169 D CA -0.291 53.642 54.000 -0.112 0.000 0.994 169 D CB 0.135 40.882 40.800 -0.087 0.000 1.029 169 D HN 0.397 nan 8.370 nan 0.000 0.517 170 F N 1.937 121.759 119.950 -0.213 0.000 2.186 170 F HA -0.042 4.485 4.527 -0.000 0.000 0.299 170 F C 1.930 177.648 175.800 -0.137 0.000 1.090 170 F CA 1.173 59.051 58.000 -0.203 0.000 1.307 170 F CB 0.144 39.026 39.000 -0.197 0.000 1.019 170 F HN 0.297 nan 8.300 nan 0.000 0.489 171 E N -0.158 119.939 120.200 -0.171 0.000 2.110 171 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 171 E C 2.477 178.950 176.600 -0.212 0.000 0.988 171 E CA 1.370 57.633 56.400 -0.228 0.000 0.804 171 E CB -0.938 28.699 29.700 -0.105 0.000 0.745 171 E HN 0.405 nan 8.360 nan 0.000 0.458 172 G N 0.227 108.947 108.800 -0.134 0.000 2.403 172 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 172 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 172 G C 1.615 176.468 174.900 -0.079 0.000 1.154 172 G CA 0.775 45.828 45.100 -0.079 0.000 0.784 172 G HN 0.281 nan 8.290 nan 0.000 0.538 173 M N 0.228 119.758 119.600 -0.116 0.000 2.086 173 M HA -0.026 4.454 4.480 -0.000 0.000 0.261 173 M C 2.538 178.683 176.300 -0.258 0.000 1.067 173 M CA 1.627 56.865 55.300 -0.103 0.000 1.116 173 M CB -0.152 32.386 32.600 -0.105 0.000 1.348 173 M HN 0.103 nan 8.290 nan 0.000 0.407 174 K N 0.193 120.316 120.400 -0.462 0.000 2.057 174 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 174 K C 2.038 178.485 176.600 -0.254 0.000 1.049 174 K CA 1.473 57.489 56.287 -0.452 0.000 0.931 174 K CB -0.374 31.757 32.500 -0.616 0.000 0.714 174 K HN 0.471 nan 8.250 nan 0.000 0.440 175 A N 2.196 124.901 122.820 -0.192 0.000 1.883 175 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 175 A C 1.665 179.211 177.584 -0.063 0.000 1.186 175 A CA 2.169 54.142 52.037 -0.108 0.000 0.624 175 A CB -0.521 18.434 19.000 -0.075 0.000 0.822 175 A HN 0.211 nan 8.150 nan 0.000 0.444 176 D N 0.050 120.433 120.400 -0.027 0.000 2.097 176 D HA -0.089 4.551 4.640 -0.000 0.000 0.197 176 D C 1.962 178.245 176.300 -0.029 0.000 0.984 176 D CA 0.968 55.001 54.000 0.055 0.000 0.826 176 D CB -0.494 40.413 40.800 0.179 0.000 0.973 176 D HN 0.424 nan 8.370 nan 0.000 0.460 177 L N 0.749 121.881 121.223 -0.151 0.000 2.127 177 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 177 L C 2.399 179.113 176.870 -0.260 0.000 1.089 177 L CA 0.950 55.605 54.840 -0.308 0.000 0.757 177 L CB -0.443 41.413 42.059 -0.339 0.000 0.899 177 L HN -0.006 nan 8.230 nan 0.000 0.434 178 A N -0.055 122.664 122.820 -0.168 0.000 2.070 178 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 178 A C 2.412 179.945 177.584 -0.086 0.000 1.159 178 A CA 1.507 53.472 52.037 -0.120 0.000 0.656 178 A CB -0.440 18.503 19.000 -0.096 0.000 0.800 178 A HN 0.412 nan 8.150 nan 0.000 0.453 179 A N -0.508 122.275 122.820 -0.062 0.000 2.167 179 A HA 0.524 4.844 4.320 -0.000 0.000 0.214 179 A C 1.386 178.986 177.584 0.026 0.000 1.151 179 A CA 0.697 52.742 52.037 0.013 0.000 0.735 179 A CB -0.705 18.348 19.000 0.089 0.000 0.802 179 A HN 0.981 nan 8.150 nan 0.000 0.467 180 A N 0.928 123.666 122.820 -0.138 0.000 2.491 180 A HA 0.404 4.724 4.320 -0.000 0.000 0.261 180 A C 0.476 178.037 177.584 -0.038 0.000 1.101 180 A CA -0.161 51.770 52.037 -0.176 0.000 0.772 180 A CB -0.028 18.550 19.000 -0.704 0.000 1.043 180 A HN 0.518 nan 8.150 nan 0.000 0.501 181 K N 1.210 121.650 120.400 0.067 0.000 2.140 181 K HA 0.233 4.553 4.320 -0.000 0.000 0.237 181 K C 0.455 177.078 176.600 0.038 0.000 1.045 181 K CA -0.397 55.919 56.287 0.049 0.000 0.896 181 K CB 0.504 33.047 32.500 0.071 0.000 1.122 181 K HN 0.821 nan 8.250 nan 0.000 0.503 182 K N -0.866 119.552 120.400 0.031 0.000 2.154 182 K HA 0.285 4.605 4.320 -0.000 0.000 0.264 182 K C 0.620 177.247 176.600 0.045 0.000 1.008 182 K CA 0.048 56.352 56.287 0.028 0.000 0.937 182 K CB 1.015 33.527 32.500 0.020 0.000 1.002 182 K HN 0.677 nan 8.250 nan 0.000 0.469 183 G N 1.019 109.848 108.800 0.047 0.000 2.241 183 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.244 183 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.244 183 G C -0.465 174.483 174.900 0.080 0.000 0.998 183 G CA 0.256 45.389 45.100 0.055 0.000 0.621 183 G HN 0.733 nan 8.290 nan 0.000 0.519 184 D N 0.479 120.942 120.400 0.105 0.000 2.313 184 D HA 0.518 5.158 4.640 -0.000 0.000 0.247 184 D C 0.582 176.975 176.300 0.155 0.000 1.094 184 D CA 0.079 54.184 54.000 0.175 0.000 0.925 184 D CB 1.164 42.134 40.800 0.284 0.000 1.188 184 D HN 0.397 nan 8.370 nan 0.000 0.430 185 M N 1.566 121.287 119.600 0.202 0.000 2.294 185 M HA 0.373 4.853 4.480 -0.000 0.000 0.335 185 M C -1.701 174.741 176.300 0.237 0.000 1.079 185 M CA -0.734 54.667 55.300 0.169 0.000 0.982 185 M CB 1.456 34.136 32.600 0.135 0.000 1.651 185 M HN -0.029 nan 8.290 nan 0.000 0.437 186 V N 5.757 125.774 119.914 0.172 0.000 2.398 186 V HA 0.392 4.512 4.120 -0.000 0.000 0.286 186 V C -0.684 175.538 176.094 0.213 0.000 1.026 186 V CA -0.880 61.545 62.300 0.210 0.000 0.868 186 V CB 1.388 33.248 31.823 0.061 0.000 0.982 186 V HN 0.753 nan 8.190 nan 0.000 0.443 187 L N 7.129 128.514 121.223 0.270 0.000 2.257 187 L HA 0.567 4.907 4.340 -0.000 0.000 0.290 187 L C -0.788 176.269 176.870 0.311 0.000 1.044 187 L CA 0.182 55.131 54.840 0.182 0.000 0.810 187 L CB 0.691 42.752 42.059 0.003 0.000 1.193 187 L HN 0.375 nan 8.230 nan 0.000 0.425 188 L N 5.127 126.524 121.223 0.289 0.000 2.354 188 L HA 0.461 4.801 4.340 -0.000 0.000 0.269 188 L C -0.039 177.085 176.870 0.422 0.000 1.005 188 L CA -0.457 54.640 54.840 0.428 0.000 0.819 188 L CB 1.737 44.064 42.059 0.447 0.000 1.311 188 L HN 0.611 nan 8.230 nan 0.000 0.423 189 H N 1.538 120.826 119.070 0.363 0.000 2.562 189 H HA 0.144 4.700 4.556 -0.000 0.000 0.314 189 H C 0.889 176.493 175.328 0.461 0.000 1.079 189 H CA 0.027 56.277 56.048 0.337 0.000 1.349 189 H CB 1.812 31.760 29.762 0.309 0.000 1.432 189 H HN 0.880 nan 8.280 nan 0.000 0.479 190 G N 2.766 111.826 108.800 0.433 0.000 2.422 190 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.218 190 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.218 190 G C 0.609 175.739 174.900 0.383 0.000 1.146 190 G CA 1.134 46.431 45.100 0.329 0.000 0.769 190 G HN 0.769 nan 8.290 nan 0.000 0.547 191 C N -4.839 114.687 119.300 0.377 0.000 3.295 191 C HA 0.496 4.956 4.460 -0.000 0.000 0.341 191 C C 0.330 175.519 174.990 0.331 0.000 1.418 191 C CA -1.019 58.205 59.018 0.343 0.000 1.240 191 C CB 0.685 28.565 27.740 0.235 0.000 1.562 191 C HN 0.936 nan 8.230 nan 0.000 0.457 192 C N 2.030 121.485 119.300 0.258 0.000 3.112 192 C HA -0.122 4.338 4.460 -0.000 0.000 0.265 192 C C 0.512 175.617 174.990 0.191 0.000 1.283 192 C CA 1.104 60.215 59.018 0.156 0.000 2.378 192 C CB -3.325 24.441 27.740 0.043 0.000 1.500 192 C HN 1.196 nan 8.230 nan 0.000 0.483 193 H N 2.224 121.363 119.070 0.115 0.000 3.107 193 H HA 0.092 4.648 4.556 -0.000 0.000 0.301 193 H C 0.495 175.819 175.328 -0.007 0.000 0.981 193 H CA 0.999 57.039 56.048 -0.012 0.000 1.443 193 H CB 0.494 30.168 29.762 -0.146 0.000 1.479 193 H HN 0.727 nan 8.280 nan 0.000 0.564 194 N N 7.136 125.648 118.700 -0.314 0.000 2.419 194 N HA 0.138 4.878 4.740 -0.000 0.000 0.277 194 N C -1.954 173.306 175.510 -0.417 0.000 1.006 194 N CA -2.299 50.633 53.050 -0.197 0.000 0.923 194 N CB 1.738 40.189 38.487 -0.060 0.000 1.140 194 N HN 0.361 nan 8.380 nan 0.000 0.488 195 P HA -0.000 nan 4.420 nan 0.000 0.234 195 P C 1.034 178.268 177.300 -0.111 0.000 1.175 195 P CA 0.766 63.723 63.100 -0.238 0.000 0.801 195 P CB 0.150 31.709 31.700 -0.233 0.000 0.891 196 T N -2.827 111.661 114.554 -0.111 0.000 2.759 196 T HA -0.055 4.295 4.350 -0.000 0.000 0.269 196 T C 1.878 176.466 174.700 -0.187 0.000 1.042 196 T CA 2.146 64.106 62.100 -0.234 0.000 1.140 196 T CB -1.547 67.152 68.868 -0.283 0.000 0.864 196 T HN 0.251 nan 8.240 nan 0.000 0.455 197 G N 1.397 110.191 108.800 -0.010 0.000 2.225 197 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.254 197 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.254 197 G C 0.322 175.163 174.900 -0.098 0.000 0.988 197 G CA 0.128 45.206 45.100 -0.037 0.000 0.625 197 G HN 1.408 nan 8.290 nan 0.000 0.527 198 A N 0.392 123.128 122.820 -0.141 0.000 2.409 198 A HA 0.653 4.973 4.320 -0.000 0.000 0.262 198 A C 0.329 178.027 177.584 0.190 0.000 1.113 198 A CA 0.125 52.196 52.037 0.057 0.000 0.790 198 A CB 0.292 19.413 19.000 0.201 0.000 1.046 198 A HN 0.434 nan 8.150 nan 0.000 0.496 199 N N 1.111 119.912 118.700 0.168 0.000 2.509 199 N HA 0.493 5.233 4.740 -0.000 0.000 0.280 199 N C -1.095 174.446 175.510 0.053 0.000 1.306 199 N CA -0.598 52.566 53.050 0.189 0.000 0.782 199 N CB 1.371 40.002 38.487 0.241 0.000 1.493 199 N HN 0.539 nan 8.380 nan 0.000 0.498 200 L N 0.879 122.108 121.223 0.010 0.000 2.375 200 L HA 0.330 4.670 4.340 -0.000 0.000 0.271 200 L C 1.267 178.126 176.870 -0.018 0.000 1.107 200 L CA -0.522 54.175 54.840 -0.240 0.000 0.806 200 L CB 0.970 42.583 42.059 -0.743 0.000 1.146 200 L HN 0.654 nan 8.230 nan 0.000 0.447 201 T N -1.085 113.405 114.554 -0.107 0.000 2.874 201 T HA 0.171 4.521 4.350 -0.000 0.000 0.281 201 T C 0.898 175.710 174.700 0.186 0.000 0.994 201 T CA -0.773 61.350 62.100 0.039 0.000 1.015 201 T CB 1.258 70.097 68.868 -0.048 0.000 1.028 201 T HN 0.446 nan 8.240 nan 0.000 0.523 202 L N 0.972 122.323 121.223 0.213 0.000 2.079 202 L HA -0.019 4.321 4.340 -0.000 0.000 0.210 202 L C 1.771 178.743 176.870 0.169 0.000 1.081 202 L CA 1.989 56.973 54.840 0.240 0.000 0.752 202 L CB -1.261 40.859 42.059 0.102 0.000 0.896 202 L HN 0.830 nan 8.230 nan 0.000 0.433 203 D N -1.290 119.143 120.400 0.056 0.000 2.117 203 D HA -0.213 4.427 4.640 -0.000 0.000 0.197 203 D C 2.141 178.414 176.300 -0.046 0.000 0.987 203 D CA 1.345 55.351 54.000 0.009 0.000 0.829 203 D CB -0.089 40.696 40.800 -0.024 0.000 0.961 203 D HN 0.495 nan 8.370 nan 0.000 0.460 204 Q N -0.811 118.859 119.800 -0.217 0.000 2.170 204 Q HA -0.141 4.199 4.340 -0.000 0.000 0.203 204 Q C 1.753 177.601 176.000 -0.254 0.000 0.976 204 Q CA 0.927 56.387 55.803 -0.571 0.000 0.858 204 Q CB -0.128 27.940 28.738 -1.116 0.000 0.907 204 Q HN 0.488 nan 8.270 nan 0.000 0.433 205 W N 0.546 121.787 121.300 -0.099 0.000 2.381 205 W HA -0.130 4.530 4.660 -0.000 0.000 0.301 205 W C 2.526 179.060 176.519 0.024 0.000 1.205 205 W CA 1.033 58.374 57.345 -0.006 0.000 1.285 205 W CB -0.225 29.236 29.460 0.002 0.000 1.133 205 W HN 0.139 nan 8.180 nan 0.000 0.521 206 A N 0.077 123.042 122.820 0.241 0.000 1.902 206 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 206 A C 1.760 179.425 177.584 0.135 0.000 1.181 206 A CA 2.048 54.179 52.037 0.156 0.000 0.623 206 A CB -0.868 18.195 19.000 0.105 0.000 0.818 206 A HN 0.315 nan 8.150 nan 0.000 0.443 207 E N -0.019 120.268 120.200 0.145 0.000 2.058 207 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 207 E C 1.751 178.443 176.600 0.153 0.000 0.997 207 E CA 1.526 58.033 56.400 0.178 0.000 0.801 207 E CB -0.202 29.714 29.700 0.360 0.000 0.746 207 E HN 0.466 nan 8.360 nan 0.000 0.450 208 I N 0.789 121.464 120.570 0.175 0.000 2.286 208 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 208 I C 2.321 178.487 176.117 0.083 0.000 1.115 208 I CA 1.362 62.718 61.300 0.093 0.000 1.392 208 I CB -1.618 36.408 38.000 0.044 0.000 1.065 208 I HN 0.203 nan 8.210 nan 0.000 0.418 209 A N 0.238 123.137 122.820 0.132 0.000 1.969 209 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 209 A C 2.563 180.184 177.584 0.060 0.000 1.169 209 A CA 1.835 53.937 52.037 0.108 0.000 0.635 209 A CB -0.572 18.503 19.000 0.124 0.000 0.810 209 A HN 0.421 nan 8.150 nan 0.000 0.445 210 S N 0.036 115.768 115.700 0.054 0.000 2.356 210 S HA -0.107 4.363 4.470 -0.000 0.000 0.223 210 S C 1.815 176.417 174.600 0.003 0.000 1.032 210 S CA 1.475 59.692 58.200 0.028 0.000 1.005 210 S CB -0.480 62.737 63.200 0.030 0.000 0.867 210 S HN 0.569 nan 8.310 nan 0.000 0.449 211 I N 1.482 122.044 120.570 -0.013 0.000 2.142 211 I HA -0.195 3.975 4.170 -0.000 0.000 0.240 211 I C 2.191 178.280 176.117 -0.046 0.000 1.078 211 I CA 1.116 62.386 61.300 -0.049 0.000 1.343 211 I CB -0.515 37.429 38.000 -0.093 0.000 1.046 211 I HN 0.213 nan 8.210 nan 0.000 0.405 212 L N 0.794 121.998 121.223 -0.031 0.000 2.013 212 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 212 L C 2.699 179.564 176.870 -0.009 0.000 1.073 212 L CA 2.159 56.986 54.840 -0.022 0.000 0.753 212 L CB -0.743 41.324 42.059 0.012 0.000 0.890 212 L HN 0.427 nan 8.230 nan 0.000 0.432 213 E N -0.304 119.899 120.200 0.005 0.000 2.274 213 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 213 E C 1.975 178.574 176.600 -0.001 0.000 0.996 213 E CA 0.804 57.208 56.400 0.007 0.000 0.840 213 E CB -0.006 29.703 29.700 0.015 0.000 0.772 213 E HN 0.221 nan 8.360 nan 0.000 0.491 214 K N 0.573 120.968 120.400 -0.010 0.000 2.243 214 K HA 0.001 4.321 4.320 -0.000 0.000 0.201 214 K C 2.006 178.595 176.600 -0.019 0.000 1.051 214 K CA 1.530 57.808 56.287 -0.014 0.000 0.970 214 K CB 0.164 32.653 32.500 -0.019 0.000 0.755 214 K HN 0.353 nan 8.250 nan 0.000 0.465 215 T N -4.502 110.034 114.554 -0.030 0.000 3.037 215 T HA 0.194 4.544 4.350 -0.000 0.000 0.252 215 T C 1.438 176.127 174.700 -0.019 0.000 1.073 215 T CA 0.410 62.490 62.100 -0.034 0.000 1.091 215 T CB 0.294 69.122 68.868 -0.068 0.000 0.935 215 T HN 0.195 nan 8.240 nan 0.000 0.488 216 G N 1.658 110.451 108.800 -0.012 0.000 2.143 216 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.249 216 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.249 216 G C 0.265 175.169 174.900 0.006 0.000 0.981 216 G CA -0.053 45.048 45.100 0.001 0.000 0.665 216 G HN 1.176 nan 8.290 nan 0.000 0.528 217 A N -0.256 122.558 122.820 -0.009 0.000 2.440 217 A HA 0.647 4.967 4.320 -0.000 0.000 0.251 217 A C 0.432 178.028 177.584 0.020 0.000 1.089 217 A CA 0.170 52.206 52.037 -0.003 0.000 0.779 217 A CB 0.690 19.654 19.000 -0.060 0.000 1.022 217 A HN 1.554 nan 8.150 nan 0.000 0.492 218 L N 5.576 126.825 121.223 0.043 0.000 2.278 218 L HA 0.450 4.790 4.340 -0.000 0.000 0.287 218 L C -2.119 174.792 176.870 0.069 0.000 1.072 218 L CA -1.694 53.178 54.840 0.054 0.000 0.819 218 L CB 0.864 42.958 42.059 0.058 0.000 1.176 218 L HN 0.442 nan 8.230 nan 0.000 0.435 219 P HA 0.189 nan 4.420 nan 0.000 0.292 219 P C -1.305 176.056 177.300 0.101 0.000 1.287 219 P CA -0.591 62.568 63.100 0.098 0.000 0.800 219 P CB 1.711 33.479 31.700 0.113 0.000 0.945 220 L N 5.522 126.812 121.223 0.113 0.000 2.294 220 L HA 0.402 4.742 4.340 -0.000 0.000 0.283 220 L C -0.600 176.339 176.870 0.114 0.000 1.015 220 L CA -0.687 54.212 54.840 0.098 0.000 0.831 220 L CB 0.405 42.515 42.059 0.084 0.000 1.217 220 L HN 0.200 nan 8.230 nan 0.000 0.420 221 I N 3.963 124.599 120.570 0.110 0.000 2.353 221 I HA 0.290 4.460 4.170 -0.000 0.000 0.293 221 I C -0.198 175.974 176.117 0.091 0.000 0.992 221 I CA -0.298 61.080 61.300 0.130 0.000 1.268 221 I CB 1.394 39.459 38.000 0.108 0.000 1.387 221 I HN 0.574 nan 8.210 nan 0.000 0.478 222 D N 7.008 127.457 120.400 0.083 0.000 2.427 222 D HA 0.218 4.858 4.640 -0.000 0.000 0.226 222 D C -1.044 175.292 176.300 0.060 0.000 1.076 222 D CA -0.469 53.554 54.000 0.039 0.000 0.849 222 D CB 1.211 41.989 40.800 -0.037 0.000 1.052 222 D HN 0.222 nan 8.370 nan 0.000 0.515 223 L N 4.299 125.551 121.223 0.050 0.000 2.360 223 L HA 0.511 4.851 4.340 -0.000 0.000 0.265 223 L C 0.488 177.368 176.870 0.016 0.000 1.066 223 L CA -0.237 54.641 54.840 0.062 0.000 0.929 223 L CB 0.720 42.813 42.059 0.057 0.000 1.306 223 L HN 0.435 nan 8.230 nan 0.000 0.434 224 A N 3.438 126.245 122.820 -0.021 0.000 2.288 224 A HA 0.225 4.545 4.320 -0.000 0.000 0.216 224 A C 0.375 177.747 177.584 -0.354 0.000 1.199 224 A CA 0.291 52.198 52.037 -0.217 0.000 0.891 224 A CB 0.047 18.805 19.000 -0.403 0.000 0.923 224 A HN 0.592 nan 8.150 nan 0.000 0.500 225 Y N 0.105 120.447 120.300 0.070 0.000 2.698 225 Y HA 0.287 4.837 4.550 -0.000 0.000 0.261 225 Y C 0.571 176.610 175.900 0.232 0.000 1.104 225 Y CA -0.728 57.454 58.100 0.136 0.000 1.145 225 Y CB 0.165 38.661 38.460 0.060 0.000 1.191 225 Y HN 0.378 nan 8.280 nan 0.000 0.564 226 Q N 0.941 120.900 119.800 0.264 0.000 2.242 226 Q HA 0.317 4.657 4.340 -0.000 0.000 0.284 226 Q C 1.066 177.155 176.000 0.148 0.000 1.130 226 Q CA 1.468 57.382 55.803 0.184 0.000 0.940 226 Q CB 0.038 28.855 28.738 0.131 0.000 1.146 226 Q HN 0.800 nan 8.270 nan 0.000 0.388 227 G N 3.363 112.203 108.800 0.066 0.000 2.255 227 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.196 227 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.196 227 G C 0.130 174.874 174.900 -0.260 0.000 0.998 227 G CA -0.061 44.946 45.100 -0.155 0.000 0.656 227 G HN 0.641 nan 8.290 nan 0.000 0.490 228 F N 1.662 121.605 119.950 -0.012 0.000 2.749 228 F HA 0.406 4.933 4.527 -0.000 0.000 0.300 228 F C 2.275 178.054 175.800 -0.035 0.000 1.103 228 F CA 1.029 59.012 58.000 -0.029 0.000 1.342 228 F CB 0.581 39.600 39.000 0.032 0.000 1.098 228 F HN 0.312 nan 8.300 nan 0.000 0.586 229 G N -0.458 108.424 108.800 0.135 0.000 2.618 229 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.222 229 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.222 229 G C 0.868 175.790 174.900 0.037 0.000 1.520 229 G CA 0.395 45.551 45.100 0.094 0.000 0.930 229 G HN 0.117 nan 8.290 nan 0.000 0.547 230 D N 0.312 120.725 120.400 0.021 0.000 2.469 230 D HA 0.376 5.016 4.640 -0.000 0.000 0.213 230 D C 0.994 177.266 176.300 -0.047 0.000 1.135 230 D CA 0.841 54.836 54.000 -0.008 0.000 0.834 230 D CB 1.871 42.678 40.800 0.012 0.000 1.009 230 D HN 0.573 nan 8.370 nan 0.000 0.507 234 E N 0.980 121.151 120.200 -0.049 0.000 2.072 234 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 234 E C 1.552 178.129 176.600 -0.039 0.000 0.985 234 E CA 1.639 58.018 56.400 -0.036 0.000 0.801 234 E CB 0.115 29.794 29.700 -0.036 0.000 0.750 234 E HN 0.347 nan 8.360 nan 0.000 0.452 235 E N 1.324 121.500 120.200 -0.039 0.000 2.152 235 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 235 E C 1.218 177.804 176.600 -0.024 0.000 0.983 235 E CA 0.891 57.272 56.400 -0.031 0.000 0.818 235 E CB -0.070 29.616 29.700 -0.023 0.000 0.758 235 E HN 0.053 nan 8.360 nan 0.000 0.467 236 D N -0.679 119.714 120.400 -0.011 0.000 2.348 236 D HA -0.003 4.637 4.640 -0.000 0.000 0.216 236 D C 0.919 177.208 176.300 -0.018 0.000 0.970 236 D CA 1.039 55.050 54.000 0.019 0.000 0.889 236 D CB 0.166 41.000 40.800 0.056 0.000 0.912 236 D HN 0.290 nan 8.370 nan 0.000 0.524 237 A N -0.014 122.775 122.820 -0.050 0.000 2.348 237 A HA 0.457 4.777 4.320 -0.000 0.000 0.224 237 A C 2.071 179.559 177.584 -0.159 0.000 1.227 237 A CA 0.657 52.640 52.037 -0.089 0.000 0.885 237 A CB 0.154 19.125 19.000 -0.049 0.000 0.933 237 A HN 0.112 nan 8.150 nan 0.000 0.506 238 A N 0.214 122.939 122.820 -0.158 0.000 1.917 238 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 238 A C 2.294 179.678 177.584 -0.334 0.000 1.182 238 A CA 2.074 54.002 52.037 -0.182 0.000 0.633 238 A CB -1.211 17.717 19.000 -0.120 0.000 0.819 238 A HN 0.719 nan 8.150 nan 0.000 0.448 239 G N -1.422 107.004 108.800 -0.623 0.000 2.402 239 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.216 239 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.216 239 G C 1.566 175.904 174.900 -0.937 0.000 1.162 239 G CA 1.615 45.928 45.100 -1.313 0.000 0.777 239 G HN 0.447 nan 8.290 nan 0.000 0.539 240 T N 0.734 114.907 114.554 -0.634 0.000 2.777 240 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 240 T C 2.463 177.046 174.700 -0.196 0.000 1.040 240 T CA 1.039 62.940 62.100 -0.332 0.000 1.141 240 T CB -0.133 68.622 68.868 -0.188 0.000 0.868 240 T HN 0.259 nan 8.240 nan 0.000 0.444 241 R N 0.400 120.791 120.500 -0.181 0.000 2.115 241 R HA 0.102 4.442 4.340 -0.000 0.000 0.230 241 R C 2.429 178.675 176.300 -0.090 0.000 1.111 241 R CA 0.741 56.776 56.100 -0.108 0.000 0.976 241 R CB -0.467 29.777 30.300 -0.092 0.000 0.870 241 R HN 0.320 nan 8.270 nan 0.000 0.445 242 L N 0.487 121.636 121.223 -0.124 0.000 2.072 242 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 242 L C 1.883 178.747 176.870 -0.011 0.000 1.079 242 L CA 1.246 56.051 54.840 -0.058 0.000 0.752 242 L CB -0.072 41.957 42.059 -0.050 0.000 0.906 242 L HN 0.021 nan 8.230 nan 0.000 0.436 243 I N 0.400 120.960 120.570 -0.017 0.000 2.226 243 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 243 I C 2.659 178.790 176.117 0.022 0.000 1.100 243 I CA 1.521 62.848 61.300 0.045 0.000 1.374 243 I CB -0.930 37.119 38.000 0.081 0.000 1.057 243 I HN 0.299 nan 8.210 nan 0.000 0.413 244 A N -0.159 122.657 122.820 -0.006 0.000 1.972 244 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 244 A C 2.453 180.037 177.584 -0.000 0.000 1.169 244 A CA 2.067 54.102 52.037 -0.004 0.000 0.635 244 A CB -0.956 18.033 19.000 -0.018 0.000 0.810 244 A HN 0.529 nan 8.150 nan 0.000 0.446 245 S N -1.309 114.388 115.700 -0.004 0.000 2.489 245 S HA 0.042 4.512 4.470 -0.000 0.000 0.228 245 S C 1.888 176.494 174.600 0.010 0.000 0.995 245 S CA 0.714 58.914 58.200 -0.000 0.000 0.934 245 S CB -0.094 63.104 63.200 -0.005 0.000 0.771 245 S HN 0.595 nan 8.310 nan 0.000 0.522 246 R N -0.101 120.409 120.500 0.018 0.000 2.119 246 R HA 0.348 4.688 4.340 -0.000 0.000 0.202 246 R C -0.109 176.207 176.300 0.026 0.000 1.114 246 R CA 0.183 56.298 56.100 0.025 0.000 1.089 246 R CB 0.062 30.384 30.300 0.037 0.000 1.000 246 R HN 0.343 nan 8.270 nan 0.000 0.487 247 I N 4.303 124.892 120.570 0.031 0.000 2.396 247 I HA 0.078 4.248 4.170 -0.000 0.000 0.289 247 I C -1.325 174.807 176.117 0.024 0.000 1.056 247 I CA -2.383 58.935 61.300 0.030 0.000 1.365 247 I CB 0.613 38.638 38.000 0.041 0.000 1.407 247 I HN 0.018 nan 8.210 nan 0.000 0.509 248 P HA -0.157 nan 4.420 nan 0.000 0.217 248 P C 0.309 177.620 177.300 0.019 0.000 1.148 248 P CA 1.255 64.365 63.100 0.017 0.000 0.828 248 P CB 0.727 32.435 31.700 0.015 0.000 0.783 249 E N -0.539 119.674 120.200 0.023 0.000 2.246 249 E HA 0.499 4.849 4.350 -0.000 0.000 0.266 249 E C -1.775 174.845 176.600 0.033 0.000 0.880 249 E CA -0.925 55.491 56.400 0.026 0.000 0.762 249 E CB 2.359 32.075 29.700 0.026 0.000 1.180 249 E HN -0.185 nan 8.360 nan 0.000 0.416 250 V N 4.729 124.663 119.914 0.035 0.000 2.969 250 V HA 0.514 4.634 4.120 -0.000 0.000 0.304 250 V C -2.291 173.828 176.094 0.043 0.000 1.192 250 V CA -0.741 61.585 62.300 0.043 0.000 0.962 250 V CB 1.803 33.652 31.823 0.043 0.000 1.045 250 V HN 0.581 nan 8.190 nan 0.000 0.428 251 L N 6.375 127.630 121.223 0.053 0.000 2.322 251 L HA 0.698 5.038 4.340 -0.000 0.000 0.281 251 L C -0.353 176.551 176.870 0.057 0.000 1.014 251 L CA -0.256 54.616 54.840 0.054 0.000 0.815 251 L CB 1.553 43.649 42.059 0.061 0.000 1.247 251 L HN 0.612 nan 8.230 nan 0.000 0.421 252 I N 2.719 123.318 120.570 0.049 0.000 2.439 252 I HA 0.586 4.755 4.170 -0.000 0.000 0.285 252 I C -0.223 175.925 176.117 0.051 0.000 1.021 252 I CA -0.677 60.652 61.300 0.047 0.000 1.091 252 I CB 1.961 39.978 38.000 0.029 0.000 1.242 252 I HN 0.658 nan 8.210 nan 0.000 0.439 253 A N 5.456 128.312 122.820 0.060 0.000 2.253 253 A HA 0.847 5.167 4.320 -0.000 0.000 0.316 253 A C -0.064 177.549 177.584 0.049 0.000 1.327 253 A CA -0.364 51.711 52.037 0.065 0.000 0.917 253 A CB 0.547 19.597 19.000 0.083 0.000 1.162 253 A HN 0.772 nan 8.150 nan 0.000 0.535 254 A N 2.117 124.965 122.820 0.046 0.000 2.324 254 A HA 0.787 5.107 4.320 -0.000 0.000 0.330 254 A C 0.158 177.764 177.584 0.037 0.000 1.165 254 A CA -0.328 51.731 52.037 0.036 0.000 0.813 254 A CB 1.139 20.158 19.000 0.031 0.000 1.197 254 A HN 1.273 nan 8.150 nan 0.000 0.484 255 S N 0.215 115.921 115.700 0.009 0.000 2.502 255 S HA 0.416 4.886 4.470 -0.000 0.000 0.304 255 S C -0.000 174.615 174.600 0.025 0.000 1.097 255 S CA -0.545 57.648 58.200 -0.013 0.000 1.045 255 S CB 0.884 64.020 63.200 -0.107 0.000 1.019 255 S HN 0.773 nan 8.310 nan 0.000 0.481 256 C N 3.206 122.531 119.300 0.042 0.000 3.038 256 C HA 0.263 4.723 4.460 -0.000 0.000 0.279 256 C C 2.404 177.419 174.990 0.041 0.000 1.276 256 C CA -0.254 58.841 59.018 0.127 0.000 1.697 256 C CB -1.463 26.285 27.740 0.013 0.000 2.032 256 C HN 0.891 nan 8.230 nan 0.000 0.636 257 S N 2.042 117.689 115.700 -0.089 0.000 2.359 257 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 257 S C 1.857 176.077 174.600 -0.633 0.000 1.035 257 S CA 1.696 59.741 58.200 -0.259 0.000 1.018 257 S CB -0.036 63.083 63.200 -0.134 0.000 0.876 257 S HN 0.684 nan 8.310 nan 0.000 0.448 258 K N 1.518 121.678 120.400 -0.399 0.000 2.168 258 K HA 0.098 4.418 4.320 -0.000 0.000 0.201 258 K C 1.713 178.404 176.600 0.152 0.000 1.049 258 K CA 0.922 57.023 56.287 -0.311 0.000 0.974 258 K CB -0.178 32.115 32.500 -0.344 0.000 0.792 258 K HN 0.359 nan 8.250 nan 0.000 0.463 259 N N 0.118 118.978 118.700 0.266 0.000 2.459 259 N HA -0.102 4.638 4.740 -0.000 0.000 0.181 259 N C 0.746 176.374 175.510 0.197 0.000 1.046 259 N CA 1.108 54.353 53.050 0.325 0.000 0.904 259 N CB -0.189 38.463 38.487 0.274 0.000 0.964 259 N HN 0.134 nan 8.380 nan 0.000 0.444 260 F N -0.643 119.435 119.950 0.213 0.000 2.706 260 F HA 0.421 4.948 4.527 0.000 0.000 0.308 260 F C 1.518 177.359 175.800 0.068 0.000 1.095 260 F CA -0.005 58.083 58.000 0.145 0.000 1.244 260 F CB 0.387 39.332 39.000 -0.092 0.000 1.063 260 F HN 0.140 nan 8.300 nan 0.000 0.582 261 G N 2.411 111.261 108.800 0.083 0.000 2.305 261 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.287 261 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.287 261 G C 0.464 175.368 174.900 0.008 0.000 1.036 261 G CA 0.669 45.752 45.100 -0.028 0.000 0.887 261 G HN 0.631 nan 8.290 nan 0.000 0.505 262 I N -3.873 116.635 120.570 -0.103 0.000 3.283 262 I HA 0.418 4.588 4.170 -0.000 0.000 0.342 262 I C 1.575 177.717 176.117 0.041 0.000 1.510 262 I CA -1.258 60.064 61.300 0.036 0.000 1.006 262 I CB -0.291 37.720 38.000 0.019 0.000 1.596 262 I HN 0.024 nan 8.210 nan 0.000 0.509 263 Y N 2.569 122.921 120.300 0.086 0.000 2.029 263 Y HA -0.345 4.205 4.550 -0.000 0.000 0.269 263 Y C 2.858 178.783 175.900 0.041 0.000 1.201 263 Y CA 2.549 60.685 58.100 0.059 0.000 1.115 263 Y CB -0.778 37.720 38.460 0.064 0.000 0.945 263 Y HN 0.452 nan 8.280 nan 0.000 0.497 264 R N 0.444 121.086 120.500 0.237 0.000 2.235 264 R HA -0.072 4.268 4.340 -0.000 0.000 0.213 264 R C 1.331 177.678 176.300 0.078 0.000 1.059 264 R CA 1.292 57.468 56.100 0.128 0.000 0.997 264 R CB -0.365 29.998 30.300 0.106 0.000 0.884 264 R HN 0.293 nan 8.270 nan 0.000 0.462 265 E N 1.331 121.575 120.200 0.073 0.000 2.208 265 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 265 E C -0.153 176.443 176.600 -0.007 0.000 0.988 265 E CA 0.292 56.714 56.400 0.038 0.000 0.828 265 E CB 0.029 29.747 29.700 0.030 0.000 0.763 265 E HN 0.193 nan 8.360 nan 0.000 0.478 266 R N 0.303 120.800 120.500 -0.004 0.000 2.823 266 R HA -0.114 4.226 4.340 -0.000 0.000 0.294 266 R C -0.282 175.974 176.300 -0.073 0.000 0.952 266 R CA 0.856 56.939 56.100 -0.028 0.000 0.695 266 R CB -3.094 27.182 30.300 -0.039 0.000 1.795 266 R HN 0.294 nan 8.270 nan 0.000 0.468 267 T N -1.227 113.282 114.554 -0.075 0.000 2.991 267 T HA 0.781 5.131 4.350 -0.000 0.000 0.303 267 T C 0.156 174.840 174.700 -0.026 0.000 1.015 267 T CA 0.379 62.407 62.100 -0.120 0.000 1.007 267 T CB 2.207 70.930 68.868 -0.242 0.000 1.034 267 T HN 0.837 nan 8.240 nan 0.000 0.446 268 G N 1.272 110.099 108.800 0.044 0.000 2.561 268 G HA2 0.715 4.675 3.960 -0.000 0.000 0.310 268 G HA3 0.715 4.675 3.960 -0.000 0.000 0.310 268 G C -0.789 174.257 174.900 0.243 0.000 1.292 268 G CA -0.095 45.093 45.100 0.147 0.000 0.811 268 G HN 1.880 nan 8.290 nan 0.000 0.482 269 C N -1.659 117.755 119.300 0.189 0.000 3.312 269 C HA 0.827 5.287 4.460 -0.000 0.000 0.332 269 C C -1.559 173.496 174.990 0.107 0.000 1.340 269 C CA -0.983 58.149 59.018 0.189 0.000 1.265 269 C CB 0.736 28.626 27.740 0.249 0.000 1.563 269 C HN 1.416 nan 8.230 nan 0.000 0.471 270 L N 1.651 122.934 121.223 0.100 0.000 2.329 270 L HA 0.867 5.207 4.340 -0.000 0.000 0.279 270 L C -0.992 175.911 176.870 0.054 0.000 1.014 270 L CA -0.664 54.221 54.840 0.076 0.000 0.814 270 L CB 1.371 43.481 42.059 0.084 0.000 1.257 270 L HN 0.819 nan 8.230 nan 0.000 0.424 271 L N 5.473 126.719 121.223 0.038 0.000 2.325 271 L HA 0.802 5.142 4.340 -0.000 0.000 0.281 271 L C -0.226 176.661 176.870 0.029 0.000 1.004 271 L CA -0.751 54.103 54.840 0.023 0.000 0.823 271 L CB 1.694 43.756 42.059 0.004 0.000 1.236 271 L HN 0.783 nan 8.230 nan 0.000 0.415 272 A N 5.250 128.087 122.820 0.029 0.000 2.256 272 A HA 0.640 4.960 4.320 -0.000 0.000 0.317 272 A C -0.491 177.106 177.584 0.022 0.000 1.318 272 A CA -0.498 51.557 52.037 0.030 0.000 0.894 272 A CB 0.557 19.577 19.000 0.033 0.000 1.165 272 A HN 0.556 nan 8.150 nan 0.000 0.525 273 L N 2.624 123.860 121.223 0.021 0.000 2.260 273 L HA 0.304 4.644 4.340 -0.000 0.000 0.289 273 L C -0.261 176.619 176.870 0.017 0.000 1.057 273 L CA 0.077 54.926 54.840 0.016 0.000 0.811 273 L CB 0.234 42.302 42.059 0.015 0.000 1.184 273 L HN 0.734 nan 8.230 nan 0.000 0.429 274 C N 1.540 120.849 119.300 0.014 0.000 2.486 274 C HA 0.596 5.056 4.460 -0.000 0.000 0.348 274 C C 1.692 176.689 174.990 0.011 0.000 1.203 274 C CA -0.575 58.451 59.018 0.013 0.000 1.911 274 C CB 1.523 29.270 27.740 0.012 0.000 2.340 274 C HN 0.941 nan 8.230 nan 0.000 0.511 275 A N 0.524 123.350 122.820 0.010 0.000 2.014 275 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 275 A C 0.591 178.179 177.584 0.007 0.000 1.163 275 A CA 1.745 53.787 52.037 0.009 0.000 0.652 275 A CB -0.292 18.713 19.000 0.009 0.000 0.808 275 A HN 0.997 nan 8.150 nan 0.000 0.449 276 D N -4.508 115.896 120.400 0.006 0.000 2.639 276 D HA 0.418 5.058 4.640 -0.000 0.000 0.271 276 D C 0.552 176.855 176.300 0.005 0.000 1.254 276 D CA 0.045 54.047 54.000 0.005 0.000 0.810 276 D CB 0.985 41.787 40.800 0.004 0.000 1.351 276 D HN 0.022 nan 8.370 nan 0.000 0.427 277 A N 0.512 123.334 122.820 0.004 0.000 1.940 277 A HA 0.091 4.411 4.320 -0.000 0.000 0.219 277 A C 2.152 179.738 177.584 0.003 0.000 1.176 277 A CA 2.772 54.812 52.037 0.004 0.000 0.631 277 A CB -1.030 17.973 19.000 0.004 0.000 0.814 277 A HN 0.764 nan 8.150 nan 0.000 0.446 278 A N -0.722 122.100 122.820 0.002 0.000 1.865 278 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 278 A C 2.317 179.901 177.584 -0.000 0.000 1.191 278 A CA 2.396 54.433 52.037 0.000 0.000 0.623 278 A CB -1.400 17.599 19.000 -0.001 0.000 0.826 278 A HN 0.444 nan 8.150 nan 0.000 0.444 279 T N -0.606 113.949 114.554 0.001 0.000 2.833 279 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 279 T C 2.050 176.752 174.700 0.004 0.000 1.054 279 T CA 1.204 63.305 62.100 0.002 0.000 1.135 279 T CB -0.265 68.605 68.868 0.005 0.000 0.869 279 T HN 0.449 nan 8.240 nan 0.000 0.466 280 R N 1.174 121.678 120.500 0.006 0.000 2.073 280 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 280 R C 2.028 178.333 176.300 0.008 0.000 1.134 280 R CA 1.384 57.489 56.100 0.009 0.000 0.952 280 R CB -0.210 30.095 30.300 0.009 0.000 0.850 280 R HN 0.308 nan 8.270 nan 0.000 0.433 281 E N 0.868 121.071 120.200 0.005 0.000 2.153 281 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 281 E C 2.139 178.739 176.600 -0.001 0.000 0.988 281 E CA 0.695 57.097 56.400 0.004 0.000 0.811 281 E CB -0.237 29.464 29.700 0.001 0.000 0.746 281 E HN 0.400 nan 8.360 nan 0.000 0.466 282 L N 0.252 121.472 121.223 -0.005 0.000 2.005 282 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 282 L C 2.492 179.357 176.870 -0.008 0.000 1.072 282 L CA 1.191 56.023 54.840 -0.014 0.000 0.744 282 L CB -0.518 41.532 42.059 -0.015 0.000 0.895 282 L HN 0.076 nan 8.230 nan 0.000 0.433 283 A N -0.615 122.207 122.820 0.004 0.000 1.902 283 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 283 A C 2.154 179.752 177.584 0.024 0.000 1.181 283 A CA 1.907 53.953 52.037 0.015 0.000 0.623 283 A CB -0.555 18.457 19.000 0.020 0.000 0.818 283 A HN 0.402 nan 8.150 nan 0.000 0.443 284 Q N -0.162 119.651 119.800 0.022 0.000 2.084 284 Q HA -0.042 4.298 4.340 -0.000 0.000 0.202 284 Q C 1.941 177.961 176.000 0.034 0.000 0.978 284 Q CA 2.094 57.915 55.803 0.030 0.000 0.844 284 Q CB -0.932 27.822 28.738 0.027 0.000 0.898 284 Q HN 0.517 nan 8.270 nan 0.000 0.426 285 G N -0.559 108.253 108.800 0.020 0.000 2.408 285 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.217 285 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.217 285 G C 1.367 176.288 174.900 0.036 0.000 1.150 285 G CA 0.714 45.825 45.100 0.019 0.000 0.776 285 G HN 0.486 nan 8.290 nan 0.000 0.542 286 A N 0.006 122.837 122.820 0.019 0.000 2.072 286 A HA 0.326 4.646 4.320 -0.000 0.000 0.216 286 A C 2.334 179.993 177.584 0.125 0.000 1.156 286 A CA 1.032 53.094 52.037 0.041 0.000 0.701 286 A CB -0.181 18.815 19.000 -0.007 0.000 0.816 286 A HN 0.368 nan 8.150 nan 0.000 0.458 287 M N -0.724 118.927 119.600 0.085 0.000 2.160 287 M HA -0.025 4.455 4.480 -0.000 0.000 0.264 287 M C 2.518 178.857 176.300 0.065 0.000 1.073 287 M CA 1.323 56.669 55.300 0.076 0.000 1.142 287 M CB -0.236 32.401 32.600 0.063 0.000 1.358 287 M HN 0.437 nan 8.290 nan 0.000 0.422 288 A N 0.011 122.870 122.820 0.065 0.000 1.902 288 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 288 A C 2.003 179.590 177.584 0.006 0.000 1.181 288 A CA 1.371 53.423 52.037 0.025 0.000 0.623 288 A CB -1.070 17.947 19.000 0.029 0.000 0.818 288 A HN 0.564 nan 8.150 nan 0.000 0.443 289 F N 0.054 119.953 119.950 -0.084 0.000 2.171 289 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 289 F C 1.698 177.427 175.800 -0.118 0.000 1.090 289 F CA 1.447 59.389 58.000 -0.097 0.000 1.293 289 F CB -0.169 38.791 39.000 -0.066 0.000 1.013 289 F HN 0.152 nan 8.300 nan 0.000 0.486 290 L N 0.923 122.147 121.223 0.002 0.000 2.083 290 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 290 L C 2.075 178.759 176.870 -0.310 0.000 1.083 290 L CA 1.527 56.293 54.840 -0.122 0.000 0.752 290 L CB -1.404 40.665 42.059 0.016 0.000 0.899 290 L HN 0.146 nan 8.230 nan 0.000 0.433 291 N N -0.642 117.879 118.700 -0.297 0.000 2.135 291 N HA -0.160 4.579 4.740 -0.000 0.000 0.186 291 N C 1.973 177.136 175.510 -0.579 0.000 1.027 291 N CA 1.049 53.804 53.050 -0.493 0.000 0.849 291 N CB -0.179 38.174 38.487 -0.224 0.000 1.002 291 N HN 0.257 nan 8.380 nan 0.000 0.425 292 R N 0.715 120.949 120.500 -0.443 0.000 2.083 292 R HA -0.086 4.254 4.340 -0.000 0.000 0.237 292 R C 1.218 177.254 176.300 -0.440 0.000 1.137 292 R CA 1.351 57.189 56.100 -0.436 0.000 0.951 292 R CB 0.002 30.072 30.300 -0.384 0.000 0.851 292 R HN 0.153 nan 8.270 nan 0.000 0.434 293 Q N -0.470 119.002 119.800 -0.547 0.000 2.472 293 Q HA -0.003 4.337 4.340 -0.000 0.000 0.208 293 Q C 1.219 177.018 176.000 -0.336 0.000 0.958 293 Q CA 1.237 56.759 55.803 -0.468 0.000 0.932 293 Q CB 0.615 28.974 28.738 -0.632 0.000 1.007 293 Q HN 0.421 nan 8.270 nan 0.000 0.508 294 T N -0.762 113.542 114.554 -0.417 0.000 3.071 294 T HA 0.031 4.381 4.350 -0.000 0.000 0.239 294 T C 0.448 175.004 174.700 -0.240 0.000 0.997 294 T CA 0.775 62.657 62.100 -0.363 0.000 1.134 294 T CB 0.161 68.714 68.868 -0.525 0.000 0.928 294 T HN 0.424 nan 8.240 nan 0.000 0.453 295 Y N -0.869 119.388 120.300 -0.072 0.000 3.024 295 Y HA 0.658 5.208 4.550 -0.000 0.000 0.283 295 Y C 0.493 176.368 175.900 -0.041 0.000 1.040 295 Y CA -0.803 57.276 58.100 -0.035 0.000 1.283 295 Y CB -0.425 38.034 38.460 -0.001 0.000 1.367 295 Y HN 0.037 nan 8.280 nan 0.000 0.589 296 S N -0.026 115.620 115.700 -0.091 0.000 4.120 296 S HA -0.247 4.223 4.470 -0.000 0.000 0.625 296 S C -0.263 174.266 174.600 -0.119 0.000 1.925 296 S CA 1.132 59.214 58.200 -0.196 0.000 4.213 296 S CB -1.447 61.724 63.200 -0.049 0.000 0.206 296 S HN 0.384 nan 8.310 nan 0.000 0.523 297 F N 5.345 125.373 119.950 0.130 0.000 2.389 297 F HA 0.497 5.024 4.527 -0.000 0.000 0.337 297 F C -1.340 174.599 175.800 0.230 0.000 1.112 297 F CA -1.516 56.583 58.000 0.165 0.000 1.192 297 F CB -0.067 39.012 39.000 0.132 0.000 1.185 297 F HN 0.229 nan 8.300 nan 0.000 0.552 298 P HA 0.188 nan 4.420 nan 0.000 0.276 298 P C -2.642 174.710 177.300 0.086 0.000 1.252 298 P CA -1.469 61.722 63.100 0.152 0.000 0.802 298 P CB 0.072 31.857 31.700 0.141 0.000 1.035 299 P HA 0.050 nan 4.420 nan 0.000 0.268 299 P C 0.163 177.479 177.300 0.027 0.000 1.205 299 P CA 0.017 63.120 63.100 0.005 0.000 0.771 299 P CB 0.527 32.192 31.700 -0.058 0.000 0.858 300 F N 2.578 122.486 119.950 -0.071 0.000 2.317 300 F HA -0.039 4.488 4.527 0.000 0.000 0.290 300 F C 2.572 178.312 175.800 -0.100 0.000 1.075 300 F CA 1.042 58.985 58.000 -0.095 0.000 1.380 300 F CB -0.608 38.357 39.000 -0.058 0.000 1.093 300 F HN 0.358 nan 8.300 nan 0.000 0.524 301 H N 0.009 119.062 119.070 -0.028 0.000 2.321 301 H HA -0.141 4.415 4.556 0.000 0.000 0.295 301 H C 2.402 177.549 175.328 -0.300 0.000 1.102 301 H CA 2.244 58.203 56.048 -0.148 0.000 1.266 301 H CB -0.849 28.901 29.762 -0.020 0.000 1.363 301 H HN 0.388 nan 8.280 nan 0.000 0.492 302 G N -0.602 108.045 108.800 -0.254 0.000 2.404 302 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.215 302 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.215 302 G C 1.921 176.520 174.900 -0.502 0.000 1.174 302 G CA 0.888 45.788 45.100 -0.333 0.000 0.780 302 G HN 0.608 nan 8.290 nan 0.000 0.537 303 A N 0.564 122.997 122.820 -0.644 0.000 1.978 303 A HA -0.039 4.281 4.320 -0.000 0.000 0.220 303 A C 2.201 179.385 177.584 -0.668 0.000 1.170 303 A CA 2.383 53.854 52.037 -0.944 0.000 0.636 303 A CB -0.316 17.895 19.000 -1.315 0.000 0.810 303 A HN 0.356 nan 8.150 nan 0.000 0.448 304 K N 0.123 120.044 120.400 -0.799 0.000 2.103 304 K HA 0.106 4.426 4.320 -0.000 0.000 0.204 304 K C 1.541 177.844 176.600 -0.494 0.000 1.052 304 K CA 1.154 56.993 56.287 -0.746 0.000 0.945 304 K CB -0.472 31.340 32.500 -1.147 0.000 0.722 304 K HN 0.501 nan 8.250 nan 0.000 0.443 305 I N -0.182 120.074 120.570 -0.523 0.000 2.252 305 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 305 I C 1.895 177.777 176.117 -0.392 0.000 1.102 305 I CA 0.830 61.883 61.300 -0.412 0.000 1.385 305 I CB -0.120 37.642 38.000 -0.396 0.000 1.064 305 I HN -0.083 nan 8.210 nan 0.000 0.414 306 V N -0.155 119.453 119.914 -0.510 0.000 2.295 306 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 306 V C 2.588 178.457 176.094 -0.375 0.000 1.049 306 V CA 2.189 64.069 62.300 -0.701 0.000 1.024 306 V CB -0.666 30.712 31.823 -0.741 0.000 0.648 306 V HN 0.474 nan 8.190 nan 0.000 0.447 307 S N -0.133 115.446 115.700 -0.202 0.000 2.359 307 S HA -0.253 4.217 4.470 -0.000 0.000 0.224 307 S C 2.095 176.619 174.600 -0.127 0.000 1.035 307 S CA 2.551 60.683 58.200 -0.113 0.000 1.018 307 S CB -0.495 62.665 63.200 -0.067 0.000 0.876 307 S HN 0.697 nan 8.310 nan 0.000 0.448 308 T N 1.653 116.115 114.554 -0.152 0.000 2.746 308 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 308 T C 1.865 176.513 174.700 -0.087 0.000 1.039 308 T CA 1.482 63.517 62.100 -0.108 0.000 1.142 308 T CB -0.532 68.266 68.868 -0.117 0.000 0.866 308 T HN 0.283 nan 8.240 nan 0.000 0.444 309 V N 1.276 121.119 119.914 -0.117 0.000 2.270 309 V HA -0.090 4.030 4.120 -0.000 0.000 0.245 309 V C 2.452 178.517 176.094 -0.048 0.000 1.043 309 V CA 1.241 63.498 62.300 -0.071 0.000 1.014 309 V CB -0.645 31.123 31.823 -0.092 0.000 0.645 309 V HN 0.298 nan 8.190 nan 0.000 0.447 310 L N 0.935 122.105 121.223 -0.088 0.000 2.191 310 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 310 L C 2.436 179.295 176.870 -0.019 0.000 1.103 310 L CA 2.560 57.372 54.840 -0.046 0.000 0.769 310 L CB -1.219 40.791 42.059 -0.081 0.000 0.908 310 L HN 0.675 nan 8.230 nan 0.000 0.438 311 T N -6.393 108.142 114.554 -0.031 0.000 3.069 311 T HA 0.103 4.453 4.350 -0.000 0.000 0.252 311 T C 0.664 175.361 174.700 -0.003 0.000 1.053 311 T CA -0.049 62.041 62.100 -0.016 0.000 0.964 311 T CB -0.299 68.555 68.868 -0.023 0.000 1.005 311 T HN 0.104 nan 8.240 nan 0.000 0.532 312 T N 3.773 118.328 114.554 0.002 0.000 2.963 312 T HA 0.357 4.707 4.350 -0.000 0.000 0.343 312 T C -1.989 172.729 174.700 0.029 0.000 1.146 312 T CA -1.246 60.861 62.100 0.012 0.000 1.016 312 T CB 1.576 70.448 68.868 0.007 0.000 1.046 312 T HN -0.094 nan 8.240 nan 0.000 0.496 313 P HA -0.262 nan 4.420 nan 0.000 0.222 313 P C 1.508 178.834 177.300 0.043 0.000 1.157 313 P CA 1.228 64.349 63.100 0.035 0.000 0.905 313 P CB 0.359 32.074 31.700 0.024 0.000 0.792 314 E N -1.110 119.112 120.200 0.037 0.000 2.051 314 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 314 E C 1.756 178.391 176.600 0.059 0.000 0.991 314 E CA 1.085 57.509 56.400 0.040 0.000 0.799 314 E CB -0.420 29.300 29.700 0.033 0.000 0.748 314 E HN 0.009 nan 8.360 nan 0.000 0.449 315 L N 1.052 122.313 121.223 0.063 0.000 2.109 315 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 315 L C 2.531 179.488 176.870 0.146 0.000 1.086 315 L CA 1.423 56.316 54.840 0.088 0.000 0.760 315 L CB -0.809 41.285 42.059 0.059 0.000 0.910 315 L HN 0.110 nan 8.230 nan 0.000 0.437 316 R N -0.491 120.093 120.500 0.140 0.000 2.096 316 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 316 R C 2.135 178.575 176.300 0.232 0.000 1.127 316 R CA 1.308 57.550 56.100 0.237 0.000 0.968 316 R CB -0.074 30.332 30.300 0.177 0.000 0.861 316 R HN 0.345 nan 8.270 nan 0.000 0.440 317 A N 0.920 123.814 122.820 0.124 0.000 1.877 317 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 317 A C 1.822 179.435 177.584 0.049 0.000 1.186 317 A CA 1.930 54.005 52.037 0.065 0.000 0.620 317 A CB -0.708 18.316 19.000 0.039 0.000 0.822 317 A HN 0.452 nan 8.150 nan 0.000 0.443 318 D N -1.902 118.545 120.400 0.077 0.000 2.144 318 D HA -0.176 4.464 4.640 -0.000 0.000 0.200 318 D C 1.600 177.943 176.300 0.070 0.000 0.978 318 D CA 1.375 55.411 54.000 0.059 0.000 0.833 318 D CB -0.288 40.557 40.800 0.074 0.000 0.961 318 D HN 0.608 nan 8.370 nan 0.000 0.470 319 W N 0.824 122.092 121.300 -0.053 0.000 2.354 319 W HA -0.124 4.536 4.660 0.000 0.000 0.315 319 W C 2.189 178.614 176.519 -0.156 0.000 1.206 319 W CA 1.576 58.860 57.345 -0.101 0.000 1.290 319 W CB -0.532 28.868 29.460 -0.100 0.000 1.152 319 W HN -0.069 nan 8.180 nan 0.000 0.489 320 M N 0.549 119.938 119.600 -0.352 0.000 2.108 320 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 320 M C 2.350 178.376 176.300 -0.456 0.000 1.066 320 M CA 2.222 57.163 55.300 -0.600 0.000 1.107 320 M CB -1.097 31.336 32.600 -0.278 0.000 1.356 320 M HN 0.166 nan 8.290 nan 0.000 0.406 321 A N 0.047 122.712 122.820 -0.258 0.000 1.877 321 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 321 A C 1.984 179.429 177.584 -0.232 0.000 1.186 321 A CA 2.114 54.031 52.037 -0.200 0.000 0.620 321 A CB -0.831 18.103 19.000 -0.110 0.000 0.822 321 A HN 0.579 nan 8.150 nan 0.000 0.443 322 E N -0.769 119.292 120.200 -0.233 0.000 2.077 322 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 322 E C 1.892 178.284 176.600 -0.347 0.000 0.989 322 E CA 1.268 57.539 56.400 -0.215 0.000 0.800 322 E CB -0.194 29.434 29.700 -0.120 0.000 0.746 322 E HN 0.429 nan 8.360 nan 0.000 0.452 323 L N 1.447 122.343 121.223 -0.545 0.000 2.046 323 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 323 L C 2.238 178.758 176.870 -0.584 0.000 1.077 323 L CA 2.121 56.544 54.840 -0.696 0.000 0.747 323 L CB -0.556 40.895 42.059 -1.013 0.000 0.896 323 L HN 0.139 nan 8.230 nan 0.000 0.432 324 E N -0.018 119.901 120.200 -0.469 0.000 2.118 324 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 324 E C 2.058 178.497 176.600 -0.269 0.000 0.992 324 E CA 1.605 57.800 56.400 -0.341 0.000 0.804 324 E CB -0.399 29.140 29.700 -0.269 0.000 0.741 324 E HN 0.531 nan 8.360 nan 0.000 0.458 325 A N 0.161 122.834 122.820 -0.245 0.000 1.877 325 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 325 A C 2.557 180.022 177.584 -0.198 0.000 1.186 325 A CA 1.717 53.649 52.037 -0.175 0.000 0.620 325 A CB -0.950 17.969 19.000 -0.135 0.000 0.822 325 A HN 0.188 nan 8.150 nan 0.000 0.443 326 V N 0.223 119.949 119.914 -0.313 0.000 2.252 326 V HA -0.333 3.787 4.120 -0.000 0.000 0.249 326 V C 2.672 178.585 176.094 -0.301 0.000 1.056 326 V CA 2.558 64.597 62.300 -0.435 0.000 1.022 326 V CB -0.861 30.504 31.823 -0.763 0.000 0.641 326 V HN 0.678 nan 8.190 nan 0.000 0.445 327 R N 0.563 120.852 120.500 -0.353 0.000 2.097 327 R HA -0.216 4.124 4.340 -0.000 0.000 0.236 327 R C 2.627 178.854 176.300 -0.121 0.000 1.135 327 R CA 2.386 58.343 56.100 -0.238 0.000 0.934 327 R CB -0.476 29.644 30.300 -0.301 0.000 0.846 327 R HN 0.706 nan 8.270 nan 0.000 0.431 328 S N -0.577 115.048 115.700 -0.126 0.000 2.368 328 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 328 S C 2.166 176.741 174.600 -0.042 0.000 1.030 328 S CA 1.042 59.196 58.200 -0.076 0.000 0.999 328 S CB -0.969 62.182 63.200 -0.081 0.000 0.844 328 S HN 0.579 nan 8.310 nan 0.000 0.459 329 G N 1.682 110.459 108.800 -0.038 0.000 2.446 329 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 329 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 329 G C 1.502 176.420 174.900 0.029 0.000 1.168 329 G CA 1.083 46.186 45.100 0.005 0.000 0.771 329 G HN 0.482 nan 8.290 nan 0.000 0.551 330 M N -0.450 119.173 119.600 0.038 0.000 2.117 330 M HA -0.011 4.469 4.480 -0.000 0.000 0.262 330 M C 2.518 178.836 176.300 0.030 0.000 1.065 330 M CA 1.005 56.341 55.300 0.059 0.000 1.114 330 M CB -0.346 32.306 32.600 0.086 0.000 1.361 330 M HN 0.158 nan 8.290 nan 0.000 0.408 331 L N -0.293 120.937 121.223 0.013 0.000 2.079 331 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 331 L C 2.520 179.392 176.870 0.002 0.000 1.081 331 L CA 1.736 56.580 54.840 0.007 0.000 0.752 331 L CB -0.687 41.370 42.059 -0.003 0.000 0.896 331 L HN 0.223 nan 8.230 nan 0.000 0.433 332 R N -0.576 119.924 120.500 -0.000 0.000 2.096 332 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 332 R C 2.259 178.559 176.300 -0.000 0.000 1.127 332 R CA 1.279 57.377 56.100 -0.002 0.000 0.968 332 R CB -0.198 30.101 30.300 -0.001 0.000 0.861 332 R HN 0.306 nan 8.270 nan 0.000 0.440 333 L N -0.030 121.198 121.223 0.008 0.000 2.027 333 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 333 L C 2.591 179.456 176.870 -0.008 0.000 1.074 333 L CA 1.391 56.234 54.840 0.005 0.000 0.745 333 L CB -0.388 41.682 42.059 0.018 0.000 0.898 333 L HN 0.190 nan 8.230 nan 0.000 0.433 334 R N -0.041 120.457 120.500 -0.004 0.000 2.103 334 R HA -0.246 4.094 4.340 -0.000 0.000 0.242 334 R C 2.157 178.435 176.300 -0.036 0.000 1.142 334 R CA 1.733 57.823 56.100 -0.017 0.000 0.960 334 R CB -0.435 29.866 30.300 0.002 0.000 0.858 334 R HN 0.422 nan 8.270 nan 0.000 0.439 335 E N 0.855 121.040 120.200 -0.025 0.000 2.077 335 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 335 E C 2.111 178.691 176.600 -0.033 0.000 0.989 335 E CA 1.273 57.656 56.400 -0.029 0.000 0.800 335 E CB 0.149 29.838 29.700 -0.018 0.000 0.746 335 E HN 0.382 nan 8.360 nan 0.000 0.452 336 Q N 0.058 119.842 119.800 -0.028 0.000 1.993 336 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 336 Q C 2.387 178.361 176.000 -0.043 0.000 0.984 336 Q CA 1.346 57.132 55.803 -0.028 0.000 0.837 336 Q CB -0.249 28.477 28.738 -0.020 0.000 0.902 336 Q HN 0.243 nan 8.270 nan 0.000 0.423 337 L N 0.883 122.073 121.223 -0.055 0.000 2.013 337 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 337 L C 2.199 179.006 176.870 -0.105 0.000 1.073 337 L CA 2.237 57.026 54.840 -0.084 0.000 0.753 337 L CB -0.810 41.193 42.059 -0.093 0.000 0.890 337 L HN 0.195 nan 8.230 nan 0.000 0.432 338 A N -0.703 122.056 122.820 -0.102 0.000 1.883 338 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 338 A C 2.355 179.906 177.584 -0.055 0.000 1.186 338 A CA 1.776 53.752 52.037 -0.101 0.000 0.624 338 A CB -1.629 17.310 19.000 -0.101 0.000 0.822 338 A HN 0.547 nan 8.150 nan 0.000 0.444 339 G N -0.697 108.077 108.800 -0.043 0.000 2.402 339 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 339 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 339 G C 1.451 176.338 174.900 -0.021 0.000 1.162 339 G CA 1.334 46.419 45.100 -0.024 0.000 0.777 339 G HN 0.565 nan 8.290 nan 0.000 0.539 340 E N 0.542 120.722 120.200 -0.035 0.000 2.023 340 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 340 E C 2.553 179.133 176.600 -0.035 0.000 1.003 340 E CA 0.902 57.281 56.400 -0.035 0.000 0.809 340 E CB -0.522 29.148 29.700 -0.049 0.000 0.755 340 E HN 0.401 nan 8.360 nan 0.000 0.449 341 L N 0.101 121.287 121.223 -0.062 0.000 2.012 341 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 341 L C 2.869 179.774 176.870 0.059 0.000 1.073 341 L CA 1.811 56.620 54.840 -0.053 0.000 0.748 341 L CB -0.498 41.463 42.059 -0.162 0.000 0.891 341 L HN 0.185 nan 8.230 nan 0.000 0.431 342 R N 0.357 120.891 120.500 0.057 0.000 2.082 342 R HA -0.191 4.149 4.340 -0.000 0.000 0.234 342 R C 1.523 177.850 176.300 0.045 0.000 1.136 342 R CA 2.111 58.249 56.100 0.063 0.000 0.935 342 R CB -0.186 30.132 30.300 0.031 0.000 0.842 342 R HN 0.317 nan 8.270 nan 0.000 0.430 343 D N 0.242 120.656 120.400 0.023 0.000 2.378 343 D HA -0.072 4.568 4.640 -0.000 0.000 0.227 343 D C 0.816 177.128 176.300 0.021 0.000 1.012 343 D CA 0.458 54.469 54.000 0.018 0.000 0.905 343 D CB 0.275 41.080 40.800 0.008 0.000 0.895 343 D HN 0.221 nan 8.370 nan 0.000 0.532 344 L N 0.340 121.580 121.223 0.027 0.000 3.168 344 L HA 0.142 4.482 4.340 -0.000 0.000 0.277 344 L C 0.479 177.380 176.870 0.052 0.000 1.245 344 L CA 0.293 55.149 54.840 0.026 0.000 1.035 344 L CB 0.046 42.106 42.059 0.002 0.000 1.399 344 L HN -0.051 nan 8.230 nan 0.000 0.580 345 S N -3.675 112.068 115.700 0.072 0.000 2.348 345 S HA 0.148 4.618 4.470 -0.000 0.000 0.276 345 S C 1.186 175.828 174.600 0.071 0.000 1.027 345 S CA 0.545 58.803 58.200 0.097 0.000 1.386 345 S CB 0.464 63.776 63.200 0.186 0.000 1.122 345 S HN 0.418 nan 8.310 nan 0.000 0.573 346 G N 1.564 110.397 108.800 0.056 0.000 2.160 346 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.251 346 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.251 346 G C 0.101 175.019 174.900 0.031 0.000 1.008 346 G CA 0.700 45.822 45.100 0.037 0.000 0.724 346 G HN 1.818 nan 8.290 nan 0.000 0.514 347 S N -2.082 113.643 115.700 0.042 0.000 2.720 347 S HA 0.710 5.180 4.470 -0.000 0.000 0.287 347 S C -0.661 173.950 174.600 0.019 0.000 1.168 347 S CA -0.232 57.977 58.200 0.016 0.000 0.832 347 S CB 1.997 65.193 63.200 -0.007 0.000 1.166 347 S HN -0.047 nan 8.310 nan 0.000 0.493 348 D N -0.623 119.767 120.400 -0.018 0.000 2.623 348 D HA 0.344 4.984 4.640 -0.000 0.000 0.252 348 D C 1.162 177.423 176.300 -0.065 0.000 1.294 348 D CA -0.288 53.703 54.000 -0.016 0.000 0.824 348 D CB 0.280 41.074 40.800 -0.009 0.000 1.070 348 D HN 0.374 nan 8.370 nan 0.000 0.487 349 R N -0.140 120.246 120.500 -0.190 0.000 2.152 349 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 349 R C 0.452 176.621 176.300 -0.219 0.000 1.117 349 R CA 0.887 56.809 56.100 -0.297 0.000 0.981 349 R CB -0.091 29.871 30.300 -0.563 0.000 0.870 349 R HN 0.195 nan 8.270 nan 0.000 0.451 350 F N -0.606 119.375 119.950 0.051 0.000 2.663 350 F HA 0.249 4.776 4.527 -0.000 0.000 0.299 350 F C 1.882 177.395 175.800 -0.479 0.000 1.143 350 F CA -0.326 57.517 58.000 -0.262 0.000 1.387 350 F CB 0.028 38.885 39.000 -0.237 0.000 1.019 350 F HN 0.002 nan 8.300 nan 0.000 0.523 351 G N 0.389 109.134 108.800 -0.091 0.000 2.484 351 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 351 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 351 G C 1.587 176.394 174.900 -0.156 0.000 1.130 351 G CA 0.571 45.611 45.100 -0.101 0.000 0.784 351 G HN 0.489 nan 8.290 nan 0.000 0.543 352 F N 1.168 121.076 119.950 -0.071 0.000 2.236 352 F HA -0.082 4.445 4.527 -0.000 0.000 0.302 352 F C 2.133 177.703 175.800 -0.384 0.000 1.073 352 F CA 0.717 58.573 58.000 -0.239 0.000 1.336 352 F CB -0.911 37.953 39.000 -0.227 0.000 1.040 352 F HN -0.003 nan 8.300 nan 0.000 0.507 353 V N 1.256 120.742 119.914 -0.714 0.000 2.407 353 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 353 V C 2.858 178.865 176.094 -0.145 0.000 1.055 353 V CA 1.837 63.911 62.300 -0.377 0.000 1.049 353 V CB -1.522 30.060 31.823 -0.401 0.000 0.662 353 V HN 0.575 nan 8.190 nan 0.000 0.455 354 A N -0.680 122.058 122.820 -0.136 0.000 2.119 354 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 354 A C 2.046 179.628 177.584 -0.003 0.000 1.152 354 A CA 1.013 53.020 52.037 -0.050 0.000 0.708 354 A CB -0.259 18.712 19.000 -0.050 0.000 0.805 354 A HN 0.489 nan 8.150 nan 0.000 0.460 355 E N -0.178 120.016 120.200 -0.010 0.000 2.250 355 E HA 0.082 4.432 4.350 -0.000 0.000 0.192 355 E C 0.228 176.941 176.600 0.188 0.000 0.986 355 E CA 0.292 56.730 56.400 0.063 0.000 0.849 355 E CB -0.283 29.450 29.700 0.055 0.000 0.797 355 E HN 0.788 nan 8.360 nan 0.000 0.482 356 H N -0.051 119.109 119.070 0.151 0.000 2.771 356 H HA 0.287 4.843 4.556 -0.000 0.000 0.364 356 H C 0.110 175.507 175.328 0.116 0.000 1.133 356 H CA -0.348 55.801 56.048 0.168 0.000 1.423 356 H CB 0.750 30.647 29.762 0.225 0.000 1.425 356 H HN -0.226 nan 8.280 nan 0.000 0.606 357 R N 0.672 121.314 120.500 0.236 0.000 2.599 357 R HA 0.475 4.815 4.340 -0.000 0.000 0.295 357 R C -0.358 175.996 176.300 0.090 0.000 0.963 357 R CA 0.365 56.551 56.100 0.144 0.000 0.883 357 R CB 1.504 31.888 30.300 0.141 0.000 1.171 357 R HN 0.991 nan 8.270 nan 0.000 0.450 358 G N 2.071 110.892 108.800 0.036 0.000 2.342 358 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 358 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 358 G C -0.008 174.755 174.900 -0.229 0.000 1.243 358 G CA -0.026 45.015 45.100 -0.099 0.000 1.083 358 G HN 0.584 nan 8.290 nan 0.000 0.500 359 M N -0.671 118.563 119.600 -0.611 0.000 2.486 359 M HA 0.484 4.964 4.480 -0.000 0.000 0.264 359 M C 0.297 176.146 176.300 -0.751 0.000 1.125 359 M CA 0.756 55.584 55.300 -0.787 0.000 1.144 359 M CB 0.166 31.990 32.600 -1.294 0.000 1.353 359 M HN 0.334 nan 8.290 nan 0.000 0.466 360 F N -1.207 118.662 119.950 -0.135 0.000 2.518 360 F HA 0.673 5.200 4.527 -0.000 0.000 0.338 360 F C 0.171 175.989 175.800 0.030 0.000 1.065 360 F CA -1.124 56.845 58.000 -0.052 0.000 1.012 360 F CB 1.270 40.218 39.000 -0.086 0.000 1.297 360 F HN -0.229 nan 8.300 nan 0.000 0.489 361 S N 0.036 115.913 115.700 0.296 0.000 2.556 361 S HA 0.436 4.906 4.470 -0.000 0.000 0.280 361 S C -1.681 173.073 174.600 0.256 0.000 1.141 361 S CA -0.988 57.417 58.200 0.341 0.000 0.883 361 S CB 0.928 64.416 63.200 0.481 0.000 1.103 361 S HN 0.501 nan 8.310 nan 0.000 0.453 362 R N 4.010 124.622 120.500 0.186 0.000 2.205 362 R HA 0.295 4.635 4.340 -0.000 0.000 0.342 362 R C 1.099 177.509 176.300 0.184 0.000 1.058 362 R CA -0.410 55.718 56.100 0.047 0.000 0.904 362 R CB 0.044 30.177 30.300 -0.279 0.000 1.089 362 R HN 0.743 nan 8.270 nan 0.000 0.471 363 L N 1.458 122.811 121.223 0.218 0.000 2.265 363 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 363 L C 1.330 178.333 176.870 0.222 0.000 1.117 363 L CA 1.675 56.705 54.840 0.317 0.000 0.782 363 L CB -0.024 42.158 42.059 0.206 0.000 0.914 363 L HN 1.018 nan 8.230 nan 0.000 0.441 364 G N -1.091 107.769 108.800 0.101 0.000 2.225 364 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.254 364 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.254 364 G C 0.524 175.475 174.900 0.086 0.000 0.988 364 G CA 0.132 45.278 45.100 0.077 0.000 0.625 364 G HN 0.662 nan 8.290 nan 0.000 0.527 365 A N 1.024 123.904 122.820 0.099 0.000 2.565 365 A HA 0.495 4.815 4.320 -0.000 0.000 0.237 365 A C 1.024 178.634 177.584 0.043 0.000 1.053 365 A CA 1.498 53.578 52.037 0.072 0.000 0.755 365 A CB -0.002 19.029 19.000 0.052 0.000 0.980 365 A HN 1.171 nan 8.150 nan 0.000 0.506 366 T N 5.173 119.750 114.554 0.039 0.000 2.918 366 T HA 0.298 4.648 4.350 -0.000 0.000 0.302 366 T C -1.336 173.373 174.700 0.015 0.000 1.045 366 T CA -0.614 61.502 62.100 0.027 0.000 1.114 366 T CB 0.627 69.511 68.868 0.028 0.000 0.965 366 T HN 0.624 nan 8.240 nan 0.000 0.540 367 P HA -0.217 nan 4.420 nan 0.000 0.218 367 P C 1.228 178.529 177.300 0.002 0.000 1.152 367 P CA 1.285 64.386 63.100 0.002 0.000 0.857 367 P CB 0.369 32.070 31.700 0.001 0.000 0.787 368 E N 0.059 120.264 120.200 0.009 0.000 2.031 368 E HA -0.200 4.149 4.350 -0.000 0.000 0.193 368 E C 2.315 178.923 176.600 0.013 0.000 0.994 368 E CA 1.516 57.923 56.400 0.012 0.000 0.800 368 E CB -0.681 29.030 29.700 0.017 0.000 0.752 368 E HN 0.214 nan 8.360 nan 0.000 0.447 369 Q N -0.483 119.325 119.800 0.013 0.000 2.050 369 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 369 Q C 2.277 178.266 176.000 -0.018 0.000 0.980 369 Q CA 1.486 57.292 55.803 0.004 0.000 0.840 369 Q CB -0.439 28.299 28.738 0.001 0.000 0.898 369 Q HN 0.140 nan 8.270 nan 0.000 0.424 370 V N 1.451 121.354 119.914 -0.018 0.000 2.250 370 V HA -0.378 3.742 4.120 -0.000 0.000 0.250 370 V C 2.279 178.350 176.094 -0.039 0.000 1.060 370 V CA 2.344 64.625 62.300 -0.031 0.000 1.030 370 V CB -0.672 31.139 31.823 -0.020 0.000 0.643 370 V HN 0.404 nan 8.190 nan 0.000 0.445 371 K N -0.217 120.168 120.400 -0.025 0.000 2.026 371 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 371 K C 2.415 179.011 176.600 -0.007 0.000 1.048 371 K CA 1.493 57.763 56.287 -0.029 0.000 0.929 371 K CB -0.166 32.324 32.500 -0.016 0.000 0.713 371 K HN 0.362 nan 8.250 nan 0.000 0.439 372 R N 0.589 121.105 120.500 0.028 0.000 2.096 372 R HA -0.154 4.186 4.340 -0.000 0.000 0.240 372 R C 2.368 178.777 176.300 0.182 0.000 1.139 372 R CA 2.168 58.325 56.100 0.095 0.000 0.952 372 R CB -0.600 29.773 30.300 0.121 0.000 0.854 372 R HN 0.339 nan 8.270 nan 0.000 0.436 373 I N 0.820 121.448 120.570 0.097 0.000 2.335 373 I HA -0.275 3.895 4.170 -0.000 0.000 0.251 373 I C 2.624 178.822 176.117 0.135 0.000 1.129 373 I CA 1.217 62.569 61.300 0.087 0.000 1.402 373 I CB -0.495 37.365 38.000 -0.232 0.000 1.069 373 I HN 0.141 nan 8.210 nan 0.000 0.424 374 K N 1.541 121.933 120.400 -0.014 0.000 2.155 374 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 374 K C 1.749 178.306 176.600 -0.071 0.000 1.052 374 K CA 1.308 57.501 56.287 -0.157 0.000 0.948 374 K CB 0.156 32.430 32.500 -0.377 0.000 0.728 374 K HN 0.462 nan 8.250 nan 0.000 0.448 375 E N 0.729 120.930 120.200 0.001 0.000 2.011 375 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 375 E C 2.031 178.651 176.600 0.033 0.000 0.979 375 E CA 1.204 57.613 56.400 0.015 0.000 0.822 375 E CB -0.138 29.570 29.700 0.013 0.000 0.782 375 E HN 0.383 nan 8.360 nan 0.000 0.459 376 E N 0.932 121.153 120.200 0.035 0.000 2.046 376 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 376 E C 2.087 178.612 176.600 -0.125 0.000 0.982 376 E CA 1.113 57.460 56.400 -0.089 0.000 0.800 376 E CB -0.515 29.056 29.700 -0.216 0.000 0.756 376 E HN 0.215 nan 8.360 nan 0.000 0.449 377 F N 1.321 121.273 119.950 0.002 0.000 2.163 377 F HA 0.198 4.725 4.527 -0.000 0.000 0.297 377 F C 1.979 177.801 175.800 0.035 0.000 1.094 377 F CA 1.345 59.353 58.000 0.014 0.000 1.290 377 F CB -0.354 38.653 39.000 0.011 0.000 1.017 377 F HN 0.320 nan 8.300 nan 0.000 0.483 378 G N 0.955 109.896 108.800 0.235 0.000 2.131 378 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.223 378 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.223 378 G C 0.216 175.290 174.900 0.290 0.000 0.990 378 G CA 0.058 45.284 45.100 0.210 0.000 0.671 378 G HN 0.525 nan 8.290 nan 0.000 0.521 379 I N -2.158 118.541 120.570 0.215 0.000 2.385 379 I HA 0.775 4.945 4.170 -0.000 0.000 0.294 379 I C -0.423 175.792 176.117 0.163 0.000 0.988 379 I CA -1.530 59.901 61.300 0.219 0.000 1.265 379 I CB 0.920 38.983 38.000 0.105 0.000 1.388 379 I HN -0.059 nan 8.210 nan 0.000 0.480 380 Y N 7.414 127.780 120.300 0.109 0.000 2.369 380 Y HA 0.559 5.109 4.550 -0.000 0.000 0.337 380 Y C 0.205 176.113 175.900 0.014 0.000 0.961 380 Y CA -0.616 57.530 58.100 0.075 0.000 1.186 380 Y CB 1.470 39.993 38.460 0.105 0.000 1.139 380 Y HN 0.669 nan 8.280 nan 0.000 0.494 381 M N 1.005 120.658 119.600 0.088 0.000 2.572 381 M HA 0.764 5.244 4.480 -0.000 0.000 0.299 381 M C -1.457 174.865 176.300 0.037 0.000 1.205 381 M CA -1.186 54.151 55.300 0.061 0.000 0.876 381 M CB 1.491 34.112 32.600 0.036 0.000 1.728 381 M HN 0.088 nan 8.290 nan 0.000 0.458 382 V N 2.588 122.519 119.914 0.029 0.000 2.788 382 V HA 0.070 4.190 4.120 -0.000 0.000 0.307 382 V C 1.690 177.778 176.094 -0.011 0.000 1.069 382 V CA 1.145 63.446 62.300 0.002 0.000 1.173 382 V CB 0.626 32.430 31.823 -0.031 0.000 0.925 382 V HN 1.149 nan 8.190 nan 0.000 0.492 383 G N 2.801 111.591 108.800 -0.017 0.000 2.532 383 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.222 383 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.222 383 G C 0.824 175.712 174.900 -0.021 0.000 1.102 383 G CA 0.944 46.032 45.100 -0.020 0.000 0.742 383 G HN 0.990 nan 8.290 nan 0.000 0.577 384 D N -0.578 119.804 120.400 -0.029 0.000 2.395 384 D HA 0.052 4.692 4.640 -0.000 0.000 0.226 384 D C 1.180 177.466 176.300 -0.025 0.000 1.146 384 D CA 0.666 54.646 54.000 -0.033 0.000 0.830 384 D CB -0.628 40.138 40.800 -0.056 0.000 0.958 384 D HN 0.499 nan 8.370 nan 0.000 0.501 385 S N -0.830 114.866 115.700 -0.007 0.000 3.586 385 S HA -0.306 4.164 4.470 -0.000 0.000 0.309 385 S C 0.268 174.888 174.600 0.033 0.000 1.195 385 S CA 0.317 58.527 58.200 0.017 0.000 0.895 385 S CB -2.516 60.707 63.200 0.037 0.000 0.983 385 S HN 0.653 nan 8.310 nan 0.000 0.563 386 R N 1.473 121.980 120.500 0.012 0.000 2.267 386 R HA 0.610 4.950 4.340 -0.000 0.000 0.319 386 R C 0.494 176.854 176.300 0.099 0.000 1.067 386 R CA -0.212 55.909 56.100 0.034 0.000 0.936 386 R CB 0.230 30.495 30.300 -0.058 0.000 1.006 386 R HN 0.727 nan 8.270 nan 0.000 0.452 387 I N 1.688 122.355 120.570 0.162 0.000 2.433 387 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 387 I C -0.601 175.643 176.117 0.212 0.000 1.001 387 I CA -1.087 60.306 61.300 0.156 0.000 1.119 387 I CB 1.835 39.900 38.000 0.108 0.000 1.289 387 I HN 0.403 nan 8.210 nan 0.000 0.438 388 N N 6.137 124.945 118.700 0.181 0.000 2.482 388 N HA 0.132 4.872 4.740 -0.000 0.000 0.242 388 N C 0.761 176.271 175.510 0.001 0.000 1.100 388 N CA -0.530 52.568 53.050 0.080 0.000 0.946 388 N CB 0.800 39.343 38.487 0.092 0.000 1.227 388 N HN 0.866 nan 8.380 nan 0.000 0.508 389 I N 2.406 122.962 120.570 -0.022 0.000 2.530 389 I HA -0.097 4.073 4.170 -0.000 0.000 0.257 389 I C 1.696 177.812 176.117 -0.002 0.000 1.179 389 I CA 1.401 62.699 61.300 -0.003 0.000 1.440 389 I CB -0.475 37.530 38.000 0.007 0.000 1.087 389 I HN 0.386 nan 8.210 nan 0.000 0.440 390 A N 1.232 124.047 122.820 -0.008 0.000 2.121 390 A HA 0.123 4.443 4.320 -0.000 0.000 0.218 390 A C 2.281 179.841 177.584 -0.042 0.000 1.154 390 A CA 1.151 53.205 52.037 0.028 0.000 0.679 390 A CB -1.518 17.536 19.000 0.090 0.000 0.795 390 A HN 0.585 nan 8.150 nan 0.000 0.458 391 G N -1.278 107.491 108.800 -0.051 0.000 2.920 391 G HA2 0.354 4.314 3.960 -0.000 0.000 0.208 391 G HA3 0.354 4.314 3.960 -0.000 0.000 0.208 391 G C 0.378 175.253 174.900 -0.042 0.000 1.159 391 G CA 0.004 45.062 45.100 -0.070 0.000 0.784 391 G HN 0.263 nan 8.290 nan 0.000 0.535 392 L N 0.739 121.950 121.223 -0.022 0.000 2.358 392 L HA 0.577 4.917 4.340 -0.000 0.000 0.268 392 L C -0.160 176.705 176.870 -0.007 0.000 1.032 392 L CA -0.596 54.236 54.840 -0.012 0.000 0.805 392 L CB 1.324 43.378 42.059 -0.009 0.000 1.253 392 L HN 0.403 nan 8.230 nan 0.000 0.452 393 N N -1.685 117.012 118.700 -0.004 0.000 3.261 393 N HA 0.109 4.849 4.740 -0.000 0.000 0.248 393 N C -0.072 175.438 175.510 0.000 0.000 1.498 393 N CA -0.558 52.492 53.050 0.001 0.000 0.884 393 N CB 0.326 38.813 38.487 -0.000 0.000 1.428 393 N HN 0.350 nan 8.380 nan 0.000 0.517 394 D N -0.081 120.321 120.400 0.003 0.000 2.203 394 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 394 D C 0.598 176.900 176.300 0.003 0.000 0.997 394 D CA 1.770 55.771 54.000 0.002 0.000 0.863 394 D CB -0.269 40.534 40.800 0.004 0.000 0.928 394 D HN 0.551 nan 8.370 nan 0.000 0.458 395 N N 0.113 118.816 118.700 0.005 0.000 2.135 395 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 395 N C 1.970 177.487 175.510 0.012 0.000 1.027 395 N CA 1.965 55.020 53.050 0.009 0.000 0.849 395 N CB -0.660 37.833 38.487 0.010 0.000 1.002 395 N HN 0.306 nan 8.380 nan 0.000 0.425 396 T N -1.504 113.056 114.554 0.010 0.000 3.054 396 T HA 0.223 4.573 4.350 -0.000 0.000 0.259 396 T C 1.898 176.600 174.700 0.003 0.000 1.092 396 T CA 0.067 62.176 62.100 0.014 0.000 1.121 396 T CB -0.369 68.510 68.868 0.018 0.000 0.912 396 T HN 0.062 nan 8.240 nan 0.000 0.489 397 I N 2.739 123.305 120.570 -0.007 0.000 2.118 397 I HA -0.113 4.057 4.170 -0.000 0.000 0.241 397 I C -0.054 176.046 176.117 -0.028 0.000 1.070 397 I CA 1.579 62.865 61.300 -0.022 0.000 1.327 397 I CB -1.145 36.841 38.000 -0.024 0.000 1.034 397 I HN 0.253 nan 8.210 nan 0.000 0.405 398 P HA -0.169 nan 4.420 nan 0.000 0.216 398 P C 1.879 179.176 177.300 -0.005 0.000 1.153 398 P CA 1.818 64.910 63.100 -0.013 0.000 0.848 398 P CB -0.137 31.562 31.700 -0.001 0.000 0.787 399 I N -0.954 119.623 120.570 0.013 0.000 2.286 399 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 399 I C 2.634 178.763 176.117 0.019 0.000 1.115 399 I CA 0.957 62.280 61.300 0.040 0.000 1.392 399 I CB -0.814 37.222 38.000 0.060 0.000 1.065 399 I HN -0.089 nan 8.210 nan 0.000 0.418 400 L N 1.245 122.458 121.223 -0.017 0.000 2.017 400 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 400 L C 2.640 179.442 176.870 -0.115 0.000 1.073 400 L CA 2.092 56.893 54.840 -0.066 0.000 0.745 400 L CB -0.678 41.344 42.059 -0.061 0.000 0.894 400 L HN 0.185 nan 8.230 nan 0.000 0.432 401 A N -0.270 122.487 122.820 -0.105 0.000 1.865 401 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 401 A C 2.544 180.064 177.584 -0.106 0.000 1.191 401 A CA 2.067 54.019 52.037 -0.140 0.000 0.623 401 A CB -0.745 18.190 19.000 -0.109 0.000 0.826 401 A HN 0.519 nan 8.150 nan 0.000 0.444 402 R N -0.470 120.004 120.500 -0.044 0.000 2.096 402 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 402 R C 2.276 178.576 176.300 -0.000 0.000 1.127 402 R CA 1.422 57.525 56.100 0.005 0.000 0.968 402 R CB -0.428 29.903 30.300 0.052 0.000 0.861 402 R HN 0.448 nan 8.270 nan 0.000 0.440 403 A N 1.852 124.631 122.820 -0.070 0.000 1.865 403 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 403 A C 2.189 179.505 177.584 -0.447 0.000 1.191 403 A CA 1.814 53.636 52.037 -0.357 0.000 0.623 403 A CB -0.818 17.918 19.000 -0.439 0.000 0.826 403 A HN 0.609 nan 8.150 nan 0.000 0.444 404 I N -3.024 117.375 120.570 -0.285 0.000 2.493 404 I HA -0.142 4.028 4.170 -0.000 0.000 0.254 404 I C 1.876 177.928 176.117 -0.108 0.000 1.160 404 I CA 1.069 62.241 61.300 -0.214 0.000 1.445 404 I CB -0.352 37.523 38.000 -0.208 0.000 1.086 404 I HN 0.124 nan 8.210 nan 0.000 0.433 405 I N 1.416 121.942 120.570 -0.074 0.000 2.233 405 I HA -0.149 4.021 4.170 -0.000 0.000 0.243 405 I C 2.725 178.865 176.117 0.038 0.000 1.093 405 I CA 1.357 62.661 61.300 0.007 0.000 1.380 405 I CB -1.311 36.701 38.000 0.019 0.000 1.067 405 I HN 0.333 nan 8.210 nan 0.000 0.413 406 E N 0.456 120.694 120.200 0.062 0.000 2.118 406 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 406 E C 2.215 178.920 176.600 0.174 0.000 0.992 406 E CA 0.970 57.476 56.400 0.177 0.000 0.804 406 E CB -0.128 29.818 29.700 0.411 0.000 0.741 406 E HN 0.233 nan 8.360 nan 0.000 0.458 407 V N -0.105 119.830 119.914 0.035 0.000 3.306 407 V HA 0.042 4.162 4.120 -0.000 0.000 0.264 407 V C 1.111 177.223 176.094 0.029 0.000 1.149 407 V CA 1.079 63.392 62.300 0.021 0.000 1.143 407 V CB -0.629 31.097 31.823 -0.163 0.000 0.767 407 V HN 0.447 nan 8.190 nan 0.000 0.476 408 G N 0.034 108.854 108.800 0.033 0.000 2.578 408 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.284 408 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.284 408 G C -0.081 174.854 174.900 0.058 0.000 1.283 408 G CA 0.340 45.473 45.100 0.055 0.000 0.944 408 G HN 1.257 nan 8.290 nan 0.000 0.558 409 V N 0.000 119.953 119.914 0.064 0.000 2.409 409 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 409 V CA 0.000 62.339 62.300 0.064 0.000 1.235 409 V CB 0.000 31.878 31.823 0.091 0.000 1.184 409 V HN 0.000 nan 8.190 nan 0.000 0.556