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 1yhm_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASXERFLSVY DEVQAFLLDQ LQSKYEIDPN RARYLRIXXD TTCLGGKYFR DATA SEQUENCE GXTVVNVAEG FLAVTQHDEA TKERILHDAC VGGWXIEFLQ AHYLVEDDIX DATA SEQUENCE DGSVXRRGKP CWYRFPGVTT QCAINDGIIL KSWTQIXAWH YFADRPFLKD DATA SEQUENCE LLCLFQKVDY ATAVGQXYDV TSXCDSNKLD PEVAQPXTTD FAEFTPAIYK DATA SEQUENCE RIVKYKTTFY TYLLPLVXGL FVSEAAASVE XNLVERVAHL IGEYFQVQDD DATA SEQUENCE VXDCFTPPEQ LGKVGTDIED AKCSWLAVTF LGKANAAQVA EFKANYGDKD DATA SEQUENCE PAKVAVVKRL YSEANLQADF AAYEAEVVRE VESLIEQLKV KSPTFAESVA DATA SEQUENCE VVWEKTHKRK K 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.614 177.584 0.049 0.000 1.274 2 A CA 0.000 52.061 52.037 0.040 0.000 0.836 2 A CB 0.000 19.021 19.000 0.036 0.000 0.831 6 R N 0.478 121.053 120.500 0.125 0.000 2.073 6 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 6 R C 1.981 178.394 176.300 0.189 0.000 1.134 6 R CA 1.614 57.795 56.100 0.136 0.000 0.952 6 R CB -0.276 30.099 30.300 0.126 0.000 0.850 6 R HN 0.106 nan 8.270 nan 0.000 0.433 7 F N 1.374 121.359 119.950 0.058 0.000 2.091 7 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 7 F C 1.856 177.857 175.800 0.334 0.000 1.103 7 F CA 1.639 59.706 58.000 0.112 0.000 1.228 7 F CB -0.295 38.667 39.000 -0.064 0.000 0.984 7 F HN 0.016 nan 8.300 nan 0.000 0.477 8 L N -0.550 120.799 121.223 0.210 0.000 2.072 8 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 8 L C 2.659 179.562 176.870 0.054 0.000 1.079 8 L CA 1.313 56.223 54.840 0.116 0.000 0.752 8 L CB -0.815 41.287 42.059 0.072 0.000 0.906 8 L HN 0.254 nan 8.230 nan 0.000 0.436 9 S N -1.092 114.646 115.700 0.064 0.000 2.428 9 S HA -0.104 4.366 4.470 -0.000 0.000 0.230 9 S C 1.909 176.506 174.600 -0.004 0.000 1.014 9 S CA 0.745 58.966 58.200 0.035 0.000 0.957 9 S CB -0.641 62.590 63.200 0.051 0.000 0.784 9 S HN 0.143 nan 8.310 nan 0.000 0.499 10 V N 1.126 121.034 119.914 -0.010 0.000 2.392 10 V HA -0.198 3.922 4.120 -0.000 0.000 0.249 10 V C 2.195 178.096 176.094 -0.321 0.000 1.059 10 V CA 2.135 64.362 62.300 -0.122 0.000 1.051 10 V CB -1.109 30.634 31.823 -0.133 0.000 0.658 10 V HN 0.652 nan 8.190 nan 0.000 0.455 11 Y N 1.396 121.305 120.300 -0.651 0.000 2.128 11 Y HA -0.291 4.259 4.550 -0.000 0.000 0.284 11 Y C 2.461 178.034 175.900 -0.545 0.000 1.154 11 Y CA 2.193 59.664 58.100 -1.048 0.000 1.149 11 Y CB -0.323 37.378 38.460 -1.265 0.000 0.976 11 Y HN 0.331 nan 8.280 nan 0.000 0.505 12 D N 0.110 120.426 120.400 -0.140 0.000 2.149 12 D HA -0.228 4.412 4.640 -0.000 0.000 0.198 12 D C 2.003 178.199 176.300 -0.172 0.000 0.990 12 D CA 1.701 55.635 54.000 -0.109 0.000 0.839 12 D CB -0.287 40.507 40.800 -0.011 0.000 0.948 12 D HN 0.643 nan 8.370 nan 0.000 0.460 13 E N 0.562 120.672 120.200 -0.150 0.000 2.047 13 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 13 E C 2.206 178.749 176.600 -0.094 0.000 0.987 13 E CA 0.614 56.974 56.400 -0.066 0.000 0.799 13 E CB 0.239 29.948 29.700 0.016 0.000 0.752 13 E HN -0.011 nan 8.360 nan 0.000 0.449 14 V N 1.319 121.066 119.914 -0.278 0.000 2.295 14 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 14 V C 2.637 178.513 176.094 -0.363 0.000 1.049 14 V CA 2.245 64.363 62.300 -0.304 0.000 1.024 14 V CB -0.717 30.742 31.823 -0.607 0.000 0.648 14 V HN 0.382 nan 8.190 nan 0.000 0.447 15 Q N 0.059 119.499 119.800 -0.600 0.000 2.077 15 Q HA -0.262 4.078 4.340 -0.000 0.000 0.206 15 Q C 2.238 178.037 176.000 -0.335 0.000 0.989 15 Q CA 2.380 57.844 55.803 -0.565 0.000 0.853 15 Q CB -0.366 27.986 28.738 -0.644 0.000 0.907 15 Q HN 0.628 nan 8.270 nan 0.000 0.418 16 A N 0.140 122.829 122.820 -0.218 0.000 1.902 16 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 16 A C 1.862 179.372 177.584 -0.124 0.000 1.181 16 A CA 1.425 53.383 52.037 -0.131 0.000 0.623 16 A CB -0.999 17.963 19.000 -0.063 0.000 0.818 16 A HN 0.668 nan 8.150 nan 0.000 0.443 17 F N 0.194 120.021 119.950 -0.205 0.000 2.113 17 F HA -0.127 4.400 4.527 -0.000 0.000 0.297 17 F C 1.761 177.405 175.800 -0.261 0.000 1.103 17 F CA 1.469 59.333 58.000 -0.227 0.000 1.248 17 F CB -0.269 38.563 39.000 -0.279 0.000 0.999 17 F HN 0.127 nan 8.300 nan 0.000 0.475 18 L N 0.494 121.449 121.223 -0.447 0.000 2.046 18 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 18 L C 2.393 178.996 176.870 -0.444 0.000 1.077 18 L CA 1.575 56.075 54.840 -0.568 0.000 0.747 18 L CB -1.426 40.232 42.059 -0.668 0.000 0.896 18 L HN 0.277 nan 8.230 nan 0.000 0.432 19 L N -0.990 120.026 121.223 -0.346 0.000 2.072 19 L HA -0.185 4.155 4.340 -0.000 0.000 0.205 19 L C 2.145 178.907 176.870 -0.181 0.000 1.079 19 L CA 0.943 55.657 54.840 -0.211 0.000 0.752 19 L CB -0.515 41.446 42.059 -0.163 0.000 0.906 19 L HN 0.240 nan 8.230 nan 0.000 0.436 20 D N -0.489 119.777 120.400 -0.224 0.000 2.117 20 D HA -0.218 4.421 4.640 -0.000 0.000 0.198 20 D C 2.054 178.232 176.300 -0.203 0.000 0.982 20 D CA 0.904 54.799 54.000 -0.175 0.000 0.828 20 D CB -0.144 40.569 40.800 -0.146 0.000 0.967 20 D HN 0.329 nan 8.370 nan 0.000 0.464 21 Q N 0.478 120.053 119.800 -0.375 0.000 2.077 21 Q HA -0.167 4.173 4.340 -0.000 0.000 0.206 21 Q C 2.274 178.263 176.000 -0.019 0.000 0.989 21 Q CA 1.071 56.687 55.803 -0.311 0.000 0.853 21 Q CB -0.250 28.117 28.738 -0.617 0.000 0.907 21 Q HN 0.255 nan 8.270 nan 0.000 0.418 22 L N 0.463 121.674 121.223 -0.021 0.000 2.043 22 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 22 L C 2.871 179.803 176.870 0.103 0.000 1.075 22 L CA 1.747 56.655 54.840 0.114 0.000 0.752 22 L CB -0.474 41.605 42.059 0.034 0.000 0.891 22 L HN 0.420 nan 8.230 nan 0.000 0.432 23 Q N -0.532 119.276 119.800 0.014 0.000 2.083 23 Q HA -0.165 4.175 4.340 -0.000 0.000 0.198 23 Q C 2.332 178.324 176.000 -0.013 0.000 0.969 23 Q CA 1.957 57.761 55.803 0.002 0.000 0.838 23 Q CB 0.112 28.837 28.738 -0.020 0.000 0.900 23 Q HN 0.635 nan 8.270 nan 0.000 0.436 24 S N -0.756 114.921 115.700 -0.038 0.000 2.501 24 S HA 0.078 4.548 4.470 -0.000 0.000 0.220 24 S C 1.570 176.111 174.600 -0.098 0.000 0.997 24 S CA 0.294 58.457 58.200 -0.060 0.000 0.919 24 S CB 0.293 63.453 63.200 -0.066 0.000 0.778 24 S HN 0.153 nan 8.310 nan 0.000 0.523 25 K N -0.768 119.554 120.400 -0.129 0.000 2.474 25 K HA 0.283 4.603 4.320 -0.000 0.000 0.204 25 K C 0.064 176.344 176.600 -0.533 0.000 1.220 25 K CA 0.182 56.257 56.287 -0.355 0.000 0.966 25 K CB 0.502 32.708 32.500 -0.491 0.000 1.049 25 K HN 0.401 nan 8.250 nan 0.000 0.554 26 Y N 0.916 121.190 120.300 -0.043 0.000 2.481 26 Y HA 0.205 4.755 4.550 -0.000 0.000 0.247 26 Y C -0.244 175.642 175.900 -0.023 0.000 1.151 26 Y CA -0.164 57.919 58.100 -0.028 0.000 1.238 26 Y CB 0.812 39.261 38.460 -0.018 0.000 1.179 26 Y HN 0.041 nan 8.280 nan 0.000 0.524 27 E N 0.172 120.400 120.200 0.047 0.000 2.791 27 E HA -0.265 4.085 4.350 -0.000 0.000 0.271 27 E C 0.115 176.739 176.600 0.040 0.000 1.044 27 E CA 0.443 56.856 56.400 0.022 0.000 0.814 27 E CB -1.400 28.303 29.700 0.005 0.000 1.400 27 E HN 0.488 nan 8.360 nan 0.000 0.423 28 I N 1.724 122.332 120.570 0.062 0.000 2.836 28 I HA -0.014 4.156 4.170 -0.000 0.000 0.285 28 I C 0.803 176.939 176.117 0.031 0.000 1.174 28 I CA 0.292 61.622 61.300 0.051 0.000 1.405 28 I CB 0.475 38.514 38.000 0.065 0.000 1.385 28 I HN 0.099 nan 8.210 nan 0.000 0.594 29 D N 5.882 126.299 120.400 0.027 0.000 2.268 29 D HA 0.356 4.996 4.640 -0.000 0.000 0.249 29 D C -2.267 174.052 176.300 0.031 0.000 1.008 29 D CA -1.694 52.319 54.000 0.022 0.000 0.939 29 D CB 0.922 41.733 40.800 0.017 0.000 1.170 29 D HN 0.186 nan 8.370 nan 0.000 0.468 30 P HA -0.128 nan 4.420 nan 0.000 0.218 30 P C 0.764 178.096 177.300 0.054 0.000 1.149 30 P CA 0.923 64.044 63.100 0.035 0.000 0.817 30 P CB 0.075 31.792 31.700 0.028 0.000 0.785 31 N N -0.356 118.377 118.700 0.055 0.000 2.084 31 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 31 N C 1.836 177.413 175.510 0.111 0.000 1.030 31 N CA 1.179 54.276 53.050 0.078 0.000 0.849 31 N CB -0.450 38.074 38.487 0.062 0.000 1.012 31 N HN 0.179 nan 8.380 nan 0.000 0.423 32 R N 1.032 121.578 120.500 0.077 0.000 2.081 32 R HA -0.007 4.333 4.340 -0.000 0.000 0.235 32 R C 2.430 178.814 176.300 0.140 0.000 1.131 32 R CA 1.247 57.395 56.100 0.082 0.000 0.960 32 R CB -0.386 29.922 30.300 0.012 0.000 0.856 32 R HN 0.197 nan 8.270 nan 0.000 0.436 33 A N 1.328 124.208 122.820 0.100 0.000 1.884 33 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 33 A C 2.133 179.788 177.584 0.118 0.000 1.197 33 A CA 1.987 54.080 52.037 0.094 0.000 0.637 33 A CB -0.625 18.405 19.000 0.051 0.000 0.827 33 A HN 0.325 nan 8.150 nan 0.000 0.450 34 R N -2.269 118.303 120.500 0.119 0.000 2.075 34 R HA -0.185 4.155 4.340 -0.000 0.000 0.232 34 R C 2.096 178.502 176.300 0.178 0.000 1.126 34 R CA 1.816 57.988 56.100 0.120 0.000 0.963 34 R CB -0.553 29.808 30.300 0.101 0.000 0.858 34 R HN 0.599 nan 8.270 nan 0.000 0.435 35 Y N 1.187 121.543 120.300 0.094 0.000 2.128 35 Y HA -0.217 4.333 4.550 -0.000 0.000 0.284 35 Y C 1.733 177.720 175.900 0.146 0.000 1.154 35 Y CA 1.879 60.061 58.100 0.137 0.000 1.149 35 Y CB -0.262 38.276 38.460 0.130 0.000 0.976 35 Y HN 0.063 nan 8.280 nan 0.000 0.505 36 L N -0.065 121.407 121.223 0.415 0.000 2.156 36 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 36 L C 2.734 179.703 176.870 0.166 0.000 1.095 36 L CA 1.404 56.444 54.840 0.334 0.000 0.770 36 L CB -0.538 41.754 42.059 0.388 0.000 0.914 36 L HN 0.176 nan 8.230 nan 0.000 0.439 37 R N 0.950 121.505 120.500 0.093 0.000 2.081 37 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 37 R C 1.257 177.548 176.300 -0.014 0.000 1.131 37 R CA 0.838 56.945 56.100 0.012 0.000 0.960 37 R CB -0.189 30.116 30.300 0.008 0.000 0.856 37 R HN 0.169 nan 8.270 nan 0.000 0.436 42 T N 0.720 115.159 114.554 -0.193 0.000 2.821 42 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 42 T C 1.907 176.509 174.700 -0.163 0.000 1.046 42 T CA 2.251 64.254 62.100 -0.161 0.000 1.139 42 T CB -0.209 68.513 68.868 -0.242 0.000 0.871 42 T HN 0.307 nan 8.240 nan 0.000 0.454 43 T N -1.960 112.416 114.554 -0.296 0.000 3.060 43 T HA 0.127 4.477 4.350 -0.000 0.000 0.249 43 T C 1.855 176.475 174.700 -0.133 0.000 1.079 43 T CA 0.005 61.971 62.100 -0.223 0.000 1.013 43 T CB -0.558 68.093 68.868 -0.362 0.000 0.975 43 T HN 0.396 nan 8.240 nan 0.000 0.518 44 C N 0.384 119.610 119.300 -0.123 0.000 2.964 44 C HA 0.558 5.018 4.460 -0.000 0.000 0.358 44 C C 0.979 176.057 174.990 0.147 0.000 1.289 44 C CA -0.665 58.350 59.018 -0.005 0.000 1.856 44 C CB -0.424 27.220 27.740 -0.160 0.000 2.488 44 C HN 0.496 nan 8.230 nan 0.000 0.604 45 L N 0.248 121.492 121.223 0.034 0.000 2.397 45 L HA 0.660 5.000 4.340 -0.000 0.000 0.266 45 L C 1.503 178.365 176.870 -0.014 0.000 1.040 45 L CA 0.542 55.438 54.840 0.094 0.000 0.800 45 L CB 0.003 42.061 42.059 -0.001 0.000 1.324 45 L HN 0.375 nan 8.230 nan 0.000 0.469 46 G N -0.442 108.337 108.800 -0.036 0.000 2.205 46 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.261 46 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.261 46 G C 0.489 175.257 174.900 -0.220 0.000 0.980 46 G CA -0.017 45.034 45.100 -0.081 0.000 0.632 46 G HN 1.034 nan 8.290 nan 0.000 0.533 47 G N -0.795 107.743 108.800 -0.436 0.000 2.621 47 G HA2 0.502 4.462 3.960 -0.000 0.000 0.271 47 G HA3 0.502 4.462 3.960 -0.000 0.000 0.271 47 G C 0.848 175.338 174.900 -0.682 0.000 1.236 47 G CA 0.184 44.991 45.100 -0.489 0.000 0.958 47 G HN 0.116 nan 8.290 nan 0.000 0.512 48 K N -0.965 119.136 120.400 -0.498 0.000 2.418 48 K HA 0.021 4.341 4.320 -0.000 0.000 0.195 48 K C 0.129 176.614 176.600 -0.193 0.000 1.035 48 K CA -0.015 56.005 56.287 -0.444 0.000 1.003 48 K CB -0.411 31.647 32.500 -0.736 0.000 0.793 48 K HN 0.650 nan 8.250 nan 0.000 0.494 49 Y N -1.143 119.121 120.300 -0.059 0.000 4.324 49 Y HA -0.286 4.264 4.550 -0.000 0.000 0.224 49 Y C 1.018 176.930 175.900 0.020 0.000 1.113 49 Y CA -0.185 57.912 58.100 -0.004 0.000 1.887 49 Y CB -2.635 35.842 38.460 0.028 0.000 1.602 49 Y HN -0.044 nan 8.280 nan 0.000 0.654 50 F N -0.337 119.603 119.950 -0.017 0.000 2.095 50 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 50 F C 2.388 178.068 175.800 -0.200 0.000 1.104 50 F CA 2.077 60.009 58.000 -0.114 0.000 1.232 50 F CB -0.911 38.006 39.000 -0.139 0.000 0.987 50 F HN 0.152 nan 8.300 nan 0.000 0.475 51 R N -0.007 120.493 120.500 0.001 0.000 2.082 51 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 51 R C 1.769 178.016 176.300 -0.088 0.000 1.136 51 R CA 1.066 57.117 56.100 -0.082 0.000 0.935 51 R CB -1.260 29.031 30.300 -0.015 0.000 0.842 51 R HN 0.314 nan 8.270 nan 0.000 0.430 55 V N 2.312 122.166 119.914 -0.101 0.000 2.548 55 V HA -0.020 4.100 4.120 -0.000 0.000 0.249 55 V C 2.079 178.147 176.094 -0.044 0.000 1.055 55 V CA 1.849 64.126 62.300 -0.040 0.000 1.065 55 V CB -0.603 31.222 31.823 0.002 0.000 0.681 55 V HN 0.394 nan 8.190 nan 0.000 0.462 56 V N 1.830 121.674 119.914 -0.118 0.000 2.261 56 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 56 V C 2.616 178.679 176.094 -0.051 0.000 1.047 56 V CA 2.723 64.969 62.300 -0.090 0.000 1.015 56 V CB -1.260 30.456 31.823 -0.177 0.000 0.642 56 V HN 0.776 nan 8.190 nan 0.000 0.446 57 N N 0.375 119.026 118.700 -0.082 0.000 2.166 57 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 57 N C 1.534 177.041 175.510 -0.004 0.000 1.019 57 N CA 1.712 54.728 53.050 -0.056 0.000 0.856 57 N CB -0.317 38.113 38.487 -0.094 0.000 0.993 57 N HN 0.258 nan 8.380 nan 0.000 0.426 58 V N 0.446 120.382 119.914 0.037 0.000 2.358 58 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 58 V C 2.412 178.659 176.094 0.256 0.000 1.047 58 V CA 1.787 64.185 62.300 0.163 0.000 1.035 58 V CB -1.120 30.849 31.823 0.244 0.000 0.658 58 V HN 0.514 nan 8.190 nan 0.000 0.452 59 A N -0.759 122.159 122.820 0.164 0.000 1.930 59 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 59 A C 2.161 179.846 177.584 0.168 0.000 1.175 59 A CA 1.551 53.689 52.037 0.169 0.000 0.627 59 A CB -0.416 18.621 19.000 0.062 0.000 0.815 59 A HN 0.593 nan 8.150 nan 0.000 0.443 60 E N -0.600 119.656 120.200 0.093 0.000 2.204 60 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 60 E C 2.073 178.703 176.600 0.050 0.000 0.989 60 E CA 0.645 57.081 56.400 0.061 0.000 0.824 60 E CB -0.283 29.430 29.700 0.021 0.000 0.756 60 E HN 0.637 nan 8.360 nan 0.000 0.477 61 G N 0.461 109.279 108.800 0.031 0.000 2.418 61 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 61 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 61 G C 1.215 176.007 174.900 -0.181 0.000 1.158 61 G CA 0.435 45.469 45.100 -0.110 0.000 0.771 61 G HN 0.156 nan 8.290 nan 0.000 0.545 62 F N 0.333 120.325 119.950 0.070 0.000 2.335 62 F HA 0.271 4.798 4.527 -0.000 0.000 0.296 62 F C 2.561 178.446 175.800 0.141 0.000 1.091 62 F CA 0.156 58.213 58.000 0.095 0.000 1.399 62 F CB -0.158 38.895 39.000 0.088 0.000 1.067 62 F HN -0.019 nan 8.300 nan 0.000 0.520 63 L N -0.118 121.269 121.223 0.273 0.000 2.013 63 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 63 L C 2.802 179.780 176.870 0.180 0.000 1.073 63 L CA 1.433 56.416 54.840 0.239 0.000 0.753 63 L CB -1.269 40.870 42.059 0.133 0.000 0.890 63 L HN 0.182 nan 8.230 nan 0.000 0.432 64 A N 0.076 122.952 122.820 0.093 0.000 1.927 64 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 64 A C 2.052 179.655 177.584 0.032 0.000 1.185 64 A CA 2.587 54.648 52.037 0.041 0.000 0.639 64 A CB -0.754 18.242 19.000 -0.006 0.000 0.820 64 A HN 0.423 nan 8.150 nan 0.000 0.451 65 V N -4.194 115.737 119.914 0.028 0.000 3.528 65 V HA 0.238 4.358 4.120 -0.000 0.000 0.294 65 V C 0.699 176.818 176.094 0.041 0.000 1.404 65 V CA 0.609 62.916 62.300 0.012 0.000 1.065 65 V CB -0.550 31.251 31.823 -0.037 0.000 0.904 65 V HN 0.308 nan 8.190 nan 0.000 0.435 66 T N 2.004 116.612 114.554 0.091 0.000 2.880 66 T HA 0.637 4.987 4.350 -0.000 0.000 0.279 66 T C -0.400 174.230 174.700 -0.118 0.000 0.990 66 T CA -0.174 61.920 62.100 -0.009 0.000 0.938 66 T CB 1.521 70.416 68.868 0.045 0.000 1.206 66 T HN 0.697 nan 8.240 nan 0.000 0.573 67 Q N 0.069 119.662 119.800 -0.345 0.000 2.359 67 Q HA 0.485 4.825 4.340 -0.000 0.000 0.274 67 Q C -1.693 174.012 176.000 -0.492 0.000 1.074 67 Q CA -0.724 54.925 55.803 -0.258 0.000 0.810 67 Q CB 1.444 30.123 28.738 -0.098 0.000 1.342 67 Q HN 0.792 nan 8.270 nan 0.000 0.427 68 H N 1.151 120.247 119.070 0.042 0.000 2.985 68 H HA 0.316 4.872 4.556 -0.000 0.000 0.360 68 H C -0.960 174.389 175.328 0.035 0.000 1.221 68 H CA -0.709 55.363 56.048 0.040 0.000 1.121 68 H CB 1.551 31.342 29.762 0.049 0.000 1.854 68 H HN 0.934 nan 8.280 nan 0.000 0.551 69 D N 0.544 121.040 120.400 0.160 0.000 2.368 69 D HA -0.088 4.552 4.640 -0.000 0.000 0.240 69 D C 0.874 177.235 176.300 0.103 0.000 1.169 69 D CA -0.292 53.768 54.000 0.100 0.000 0.906 69 D CB 1.666 42.509 40.800 0.071 0.000 1.187 69 D HN 0.589 nan 8.370 nan 0.000 0.435 70 E N 0.807 121.051 120.200 0.074 0.000 2.204 70 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 70 E C 1.754 178.388 176.600 0.057 0.000 0.990 70 E CA 0.864 57.303 56.400 0.066 0.000 0.821 70 E CB -0.074 29.658 29.700 0.053 0.000 0.750 70 E HN 0.595 nan 8.360 nan 0.000 0.477 71 A N 0.523 123.374 122.820 0.051 0.000 1.841 71 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 71 A C 2.477 180.086 177.584 0.041 0.000 1.199 71 A CA 2.446 54.507 52.037 0.040 0.000 0.621 71 A CB -1.239 17.782 19.000 0.034 0.000 0.835 71 A HN 0.344 nan 8.150 nan 0.000 0.445 72 T N 0.040 114.622 114.554 0.048 0.000 2.665 72 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 72 T C 1.929 176.623 174.700 -0.010 0.000 1.035 72 T CA 1.802 63.921 62.100 0.031 0.000 1.151 72 T CB -0.294 68.613 68.868 0.064 0.000 0.862 72 T HN 0.496 nan 8.240 nan 0.000 0.438 73 K N 0.610 121.017 120.400 0.011 0.000 2.074 73 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 73 K C 2.436 179.049 176.600 0.021 0.000 1.048 73 K CA 1.368 57.649 56.287 -0.009 0.000 0.926 73 K CB -0.068 32.470 32.500 0.062 0.000 0.713 73 K HN 0.422 nan 8.250 nan 0.000 0.444 74 E N -0.152 120.077 120.200 0.047 0.000 2.230 74 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 74 E C 2.013 178.673 176.600 0.100 0.000 0.987 74 E CA 0.220 56.664 56.400 0.074 0.000 0.841 74 E CB 0.129 29.871 29.700 0.070 0.000 0.783 74 E HN 0.219 nan 8.360 nan 0.000 0.481 75 R N 0.869 121.413 120.500 0.074 0.000 2.120 75 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 75 R C 2.119 178.503 176.300 0.140 0.000 1.123 75 R CA 0.792 56.952 56.100 0.100 0.000 0.975 75 R CB -0.009 30.331 30.300 0.067 0.000 0.866 75 R HN 0.143 nan 8.270 nan 0.000 0.446 76 I N 0.245 120.860 120.570 0.076 0.000 2.400 76 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 76 I C 1.842 178.009 176.117 0.085 0.000 1.109 76 I CA 0.302 61.635 61.300 0.054 0.000 1.425 76 I CB -0.043 37.928 38.000 -0.048 0.000 1.094 76 I HN 0.158 nan 8.210 nan 0.000 0.425 77 L N 0.360 121.635 121.223 0.087 0.000 2.042 77 L HA -0.290 4.050 4.340 -0.000 0.000 0.210 77 L C 2.572 179.527 176.870 0.143 0.000 1.076 77 L CA 1.941 56.841 54.840 0.101 0.000 0.749 77 L CB -1.513 40.602 42.059 0.093 0.000 0.893 77 L HN 0.348 nan 8.230 nan 0.000 0.432 78 H N -0.298 118.828 119.070 0.094 0.000 2.326 78 H HA -0.146 4.410 4.556 -0.000 0.000 0.301 78 H C 1.655 177.071 175.328 0.147 0.000 1.081 78 H CA 1.763 57.872 56.048 0.101 0.000 1.334 78 H CB 0.262 30.073 29.762 0.083 0.000 1.385 78 H HN 0.295 nan 8.280 nan 0.000 0.504 79 D N 0.452 121.062 120.400 0.350 0.000 2.158 79 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 79 D C 2.147 178.634 176.300 0.310 0.000 0.995 79 D CA 1.257 55.535 54.000 0.463 0.000 0.846 79 D CB -0.396 40.627 40.800 0.371 0.000 0.941 79 D HN 0.477 nan 8.370 nan 0.000 0.456 80 A N 0.026 122.937 122.820 0.151 0.000 1.968 80 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 80 A C 2.489 180.156 177.584 0.137 0.000 1.169 80 A CA 0.952 53.049 52.037 0.101 0.000 0.638 80 A CB -0.654 18.377 19.000 0.052 0.000 0.812 80 A HN 0.343 nan 8.150 nan 0.000 0.446 81 C N -1.290 118.085 119.300 0.126 0.000 2.446 81 C HA -0.032 4.428 4.460 -0.000 0.000 0.277 81 C C 2.691 177.773 174.990 0.154 0.000 1.275 81 C CA 0.933 60.070 59.018 0.199 0.000 1.727 81 C CB -1.181 26.626 27.740 0.112 0.000 2.010 81 C HN 0.448 nan 8.230 nan 0.000 0.486 82 V N 1.585 121.504 119.914 0.009 0.000 2.307 82 V HA -0.076 4.044 4.120 -0.000 0.000 0.245 82 V C 2.726 178.896 176.094 0.127 0.000 1.045 82 V CA 2.376 64.616 62.300 -0.100 0.000 1.024 82 V CB -1.619 29.904 31.823 -0.500 0.000 0.651 82 V HN 0.634 nan 8.190 nan 0.000 0.449 83 G N 0.387 109.382 108.800 0.325 0.000 2.491 83 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 83 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 83 G C 1.660 176.723 174.900 0.271 0.000 1.180 83 G CA 1.138 46.449 45.100 0.353 0.000 0.774 83 G HN 0.590 nan 8.290 nan 0.000 0.562 84 G N -0.001 108.927 108.800 0.213 0.000 2.440 84 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.218 84 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.218 84 G C 0.876 175.897 174.900 0.201 0.000 1.154 84 G CA 0.308 45.517 45.100 0.182 0.000 0.767 84 G HN 0.438 nan 8.290 nan 0.000 0.552 88 E N 1.536 122.037 120.200 0.502 0.000 2.085 88 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 88 E C 1.926 178.900 176.600 0.623 0.000 0.994 88 E CA 1.764 58.493 56.400 0.549 0.000 0.801 88 E CB -0.148 29.946 29.700 0.656 0.000 0.743 88 E HN 0.399 nan 8.360 nan 0.000 0.453 89 F N 0.510 120.732 119.950 0.453 0.000 2.293 89 F HA -0.110 4.417 4.527 -0.000 0.000 0.300 89 F C 2.290 178.276 175.800 0.309 0.000 1.086 89 F CA 0.473 58.706 58.000 0.388 0.000 1.375 89 F CB -0.443 38.796 39.000 0.398 0.000 1.045 89 F HN 0.025 nan 8.300 nan 0.000 0.516 90 L N -0.356 121.174 121.223 0.512 0.000 2.109 90 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 90 L C 2.386 179.393 176.870 0.228 0.000 1.086 90 L CA 1.581 56.617 54.840 0.327 0.000 0.760 90 L CB -0.795 41.465 42.059 0.334 0.000 0.910 90 L HN 0.104 nan 8.230 nan 0.000 0.437 91 Q N -0.534 119.448 119.800 0.303 0.000 2.030 91 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 91 Q C 2.204 178.326 176.000 0.203 0.000 0.986 91 Q CA 2.012 57.992 55.803 0.294 0.000 0.843 91 Q CB -0.289 28.669 28.738 0.368 0.000 0.904 91 Q HN 0.688 nan 8.270 nan 0.000 0.420 92 A N 0.292 123.218 122.820 0.176 0.000 1.903 92 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 92 A C 1.758 179.357 177.584 0.024 0.000 1.191 92 A CA 2.252 54.329 52.037 0.068 0.000 0.638 92 A CB -1.141 17.851 19.000 -0.015 0.000 0.823 92 A HN 0.692 nan 8.150 nan 0.000 0.451 93 H N -2.145 116.881 119.070 -0.075 0.000 2.293 93 H HA -0.191 4.365 4.556 -0.000 0.000 0.300 93 H C 1.830 177.029 175.328 -0.216 0.000 1.082 93 H CA 2.234 58.162 56.048 -0.200 0.000 1.308 93 H CB -0.536 29.036 29.762 -0.317 0.000 1.375 93 H HN 0.579 nan 8.280 nan 0.000 0.495 94 Y N 0.137 120.347 120.300 -0.151 0.000 2.165 94 Y HA -0.202 4.348 4.550 -0.000 0.000 0.286 94 Y C 2.626 178.459 175.900 -0.111 0.000 1.155 94 Y CA 1.130 59.107 58.100 -0.205 0.000 1.164 94 Y CB -0.065 38.284 38.460 -0.185 0.000 0.978 94 Y HN 0.210 nan 8.280 nan 0.000 0.513 95 L N -1.474 119.806 121.223 0.095 0.000 2.109 95 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 95 L C 2.228 179.147 176.870 0.083 0.000 1.086 95 L CA 0.466 55.370 54.840 0.107 0.000 0.760 95 L CB -0.613 41.516 42.059 0.115 0.000 0.910 95 L HN 0.105 nan 8.230 nan 0.000 0.437 96 V N -0.059 119.875 119.914 0.033 0.000 2.270 96 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 96 V C 2.551 178.667 176.094 0.038 0.000 1.043 96 V CA 1.673 64.020 62.300 0.077 0.000 1.014 96 V CB -0.360 31.476 31.823 0.021 0.000 0.645 96 V HN 0.437 nan 8.190 nan 0.000 0.447 97 E N -0.155 119.998 120.200 -0.078 0.000 2.072 97 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 97 E C 2.036 178.610 176.600 -0.043 0.000 0.985 97 E CA 1.261 57.606 56.400 -0.092 0.000 0.801 97 E CB -0.647 28.948 29.700 -0.176 0.000 0.750 97 E HN 0.660 nan 8.360 nan 0.000 0.452 98 D N 1.159 121.564 120.400 0.008 0.000 2.221 98 D HA -0.181 4.459 4.640 -0.000 0.000 0.204 98 D C 1.006 177.331 176.300 0.042 0.000 0.982 98 D CA 0.883 54.909 54.000 0.043 0.000 0.857 98 D CB 0.165 41.019 40.800 0.090 0.000 0.934 98 D HN 0.002 nan 8.370 nan 0.000 0.475 99 D N 0.348 120.790 120.400 0.070 0.000 2.123 99 D HA 0.004 4.644 4.640 -0.000 0.000 0.200 99 D C 1.394 177.667 176.300 -0.045 0.000 0.976 99 D CA 0.254 54.339 54.000 0.142 0.000 0.831 99 D CB 0.089 41.082 40.800 0.322 0.000 0.974 99 D HN 0.367 nan 8.370 nan 0.000 0.469 103 G N 1.777 110.589 108.800 0.021 0.000 2.341 103 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.292 103 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.292 103 G C 0.447 175.454 174.900 0.178 0.000 1.021 103 G CA 1.012 46.170 45.100 0.098 0.000 0.905 103 G HN 0.317 nan 8.290 nan 0.000 0.508 104 S N -1.609 114.214 115.700 0.206 0.000 2.608 104 S HA 0.658 5.128 4.470 -0.000 0.000 0.261 104 S C 0.910 175.616 174.600 0.178 0.000 1.314 104 S CA -0.046 58.255 58.200 0.169 0.000 0.992 104 S CB 1.931 65.221 63.200 0.151 0.000 0.935 104 S HN 1.536 nan 8.310 nan 0.000 0.564 108 R N 1.145 121.666 120.500 0.035 0.000 3.034 108 R HA -0.263 4.077 4.340 -0.000 0.000 0.237 108 R C 0.635 176.950 176.300 0.025 0.000 0.861 108 R CA 1.254 57.361 56.100 0.011 0.000 0.588 108 R CB -2.255 28.035 30.300 -0.017 0.000 1.035 108 R HN 1.123 nan 8.270 nan 0.000 0.488 109 G N -0.598 108.214 108.800 0.020 0.000 2.166 109 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.260 109 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.260 109 G C 0.078 174.991 174.900 0.022 0.000 0.986 109 G CA 1.246 46.355 45.100 0.015 0.000 0.683 109 G HN 0.600 nan 8.290 nan 0.000 0.527 110 K N -0.265 120.166 120.400 0.052 0.000 2.433 110 K HA 0.549 4.869 4.320 -0.000 0.000 0.252 110 K C -2.682 173.951 176.600 0.054 0.000 1.015 110 K CA -2.370 53.952 56.287 0.058 0.000 0.860 110 K CB 2.159 34.764 32.500 0.176 0.000 1.359 110 K HN -0.099 nan 8.250 nan 0.000 0.452 111 P HA 0.049 nan 4.420 nan 0.000 0.269 111 P C -0.570 176.816 177.300 0.143 0.000 1.215 111 P CA -0.397 62.669 63.100 -0.057 0.000 0.780 111 P CB 0.366 31.900 31.700 -0.276 0.000 0.898 112 C N 2.467 121.791 119.300 0.041 0.000 2.702 112 C HA -0.058 4.402 4.460 -0.000 0.000 0.411 112 C C 2.099 177.216 174.990 0.212 0.000 1.286 112 C CA -0.225 58.870 59.018 0.129 0.000 1.979 112 C CB -0.924 26.870 27.740 0.090 0.000 2.728 112 C HN 0.766 nan 8.230 nan 0.000 0.652 113 W N 1.949 123.332 121.300 0.139 0.000 2.318 113 W HA -0.219 4.441 4.660 -0.000 0.000 0.313 113 W C 2.021 178.618 176.519 0.131 0.000 1.221 113 W CA 2.283 59.671 57.345 0.072 0.000 1.266 113 W CB -0.462 28.990 29.460 -0.014 0.000 1.150 113 W HN 1.006 nan 8.180 nan 0.000 0.496 114 Y N 0.215 120.540 120.300 0.042 0.000 2.574 114 Y HA 0.098 4.648 4.550 -0.000 0.000 0.294 114 Y C 2.049 177.901 175.900 -0.080 0.000 1.142 114 Y CA 1.102 59.164 58.100 -0.063 0.000 1.314 114 Y CB -1.221 37.262 38.460 0.038 0.000 0.991 114 Y HN -0.145 nan 8.280 nan 0.000 0.555 115 R N -0.850 119.313 120.500 -0.562 0.000 2.334 115 R HA 0.125 4.465 4.340 -0.000 0.000 0.212 115 R C -0.334 175.817 176.300 -0.249 0.000 0.897 115 R CA -0.420 55.396 56.100 -0.473 0.000 1.056 115 R CB -0.040 29.907 30.300 -0.589 0.000 1.046 115 R HN 0.142 nan 8.270 nan 0.000 0.513 116 F N 2.191 121.884 119.950 -0.428 0.000 2.642 116 F HA -0.037 4.490 4.527 -0.000 0.000 0.371 116 F C -1.097 174.518 175.800 -0.309 0.000 1.120 116 F CA -1.242 56.521 58.000 -0.394 0.000 1.331 116 F CB 0.429 39.044 39.000 -0.641 0.000 1.044 116 F HN -0.123 nan 8.300 nan 0.000 0.594 117 P HA -0.160 nan 4.420 nan 0.000 0.215 117 P C 1.005 178.261 177.300 -0.073 0.000 1.163 117 P CA 2.098 65.118 63.100 -0.133 0.000 0.894 117 P CB 0.048 31.669 31.700 -0.131 0.000 0.791 118 G N -1.366 107.410 108.800 -0.040 0.000 3.609 118 G HA2 0.308 4.268 3.960 -0.000 0.000 0.280 118 G HA3 0.308 4.268 3.960 -0.000 0.000 0.280 118 G C -0.337 174.557 174.900 -0.009 0.000 1.155 118 G CA -0.018 45.077 45.100 -0.009 0.000 0.876 118 G HN 0.117 nan 8.290 nan 0.000 0.535 119 V N 1.403 121.251 119.914 -0.110 0.000 2.459 119 V HA 0.515 4.635 4.120 -0.000 0.000 0.295 119 V C 0.492 176.550 176.094 -0.061 0.000 1.029 119 V CA -0.717 61.500 62.300 -0.138 0.000 0.874 119 V CB 1.586 33.064 31.823 -0.575 0.000 0.985 119 V HN 0.356 nan 8.190 nan 0.000 0.438 120 T N 0.213 114.781 114.554 0.022 0.000 2.909 120 T HA 0.229 4.579 4.350 -0.000 0.000 0.286 120 T C 1.192 175.942 174.700 0.082 0.000 1.002 120 T CA -0.142 61.984 62.100 0.044 0.000 1.074 120 T CB 1.404 70.299 68.868 0.045 0.000 0.984 120 T HN 0.608 nan 8.240 nan 0.000 0.495 121 T N 1.617 116.235 114.554 0.108 0.000 2.720 121 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 121 T C 2.143 176.892 174.700 0.083 0.000 1.037 121 T CA 1.929 64.106 62.100 0.128 0.000 1.144 121 T CB -0.401 68.523 68.868 0.095 0.000 0.864 121 T HN 0.883 nan 8.240 nan 0.000 0.444 122 Q N 0.071 119.907 119.800 0.061 0.000 2.234 122 Q HA -0.165 4.175 4.340 -0.000 0.000 0.206 122 Q C 2.471 178.506 176.000 0.059 0.000 0.980 122 Q CA 1.687 57.517 55.803 0.045 0.000 0.869 122 Q CB -0.806 27.950 28.738 0.030 0.000 0.912 122 Q HN 0.594 nan 8.270 nan 0.000 0.436 123 C N -0.350 119.005 119.300 0.092 0.000 2.535 123 C HA 0.459 4.919 4.460 -0.000 0.000 0.310 123 C C 2.888 178.004 174.990 0.210 0.000 1.344 123 C CA 0.582 59.670 59.018 0.117 0.000 1.831 123 C CB -0.630 27.177 27.740 0.112 0.000 2.284 123 C HN 0.668 nan 8.230 nan 0.000 0.523 124 A N 1.164 124.136 122.820 0.253 0.000 1.927 124 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 124 A C 1.977 179.699 177.584 0.230 0.000 1.185 124 A CA 2.299 54.555 52.037 0.366 0.000 0.639 124 A CB -0.826 18.375 19.000 0.335 0.000 0.820 124 A HN 0.666 nan 8.150 nan 0.000 0.451 125 I N -0.665 119.980 120.570 0.125 0.000 2.163 125 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 125 I C 2.409 178.554 176.117 0.047 0.000 1.085 125 I CA 1.929 63.264 61.300 0.058 0.000 1.347 125 I CB -0.342 37.675 38.000 0.028 0.000 1.044 125 I HN 0.468 nan 8.210 nan 0.000 0.408 126 N N 0.408 119.140 118.700 0.052 0.000 2.300 126 N HA -0.167 4.573 4.740 -0.000 0.000 0.179 126 N C 1.404 176.904 175.510 -0.017 0.000 1.016 126 N CA 1.021 54.078 53.050 0.011 0.000 0.876 126 N CB 0.061 38.549 38.487 0.002 0.000 0.979 126 N HN 0.196 nan 8.380 nan 0.000 0.432 127 D N -0.450 119.980 120.400 0.049 0.000 2.097 127 D HA -0.101 4.539 4.640 -0.000 0.000 0.195 127 D C 1.908 178.137 176.300 -0.118 0.000 0.989 127 D CA 1.418 55.402 54.000 -0.026 0.000 0.827 127 D CB -0.933 39.936 40.800 0.115 0.000 0.966 127 D HN 0.421 nan 8.370 nan 0.000 0.456 128 G N 0.825 109.606 108.800 -0.030 0.000 2.469 128 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 128 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 128 G C 1.806 176.768 174.900 0.103 0.000 1.136 128 G CA 0.511 45.595 45.100 -0.027 0.000 0.759 128 G HN 0.280 nan 8.290 nan 0.000 0.562 129 I N 0.213 120.806 120.570 0.039 0.000 2.353 129 I HA -0.024 4.146 4.170 -0.000 0.000 0.248 129 I C 2.561 178.581 176.117 -0.161 0.000 1.119 129 I CA 0.412 61.720 61.300 0.013 0.000 1.417 129 I CB -0.111 37.886 38.000 -0.004 0.000 1.078 129 I HN 0.111 nan 8.210 nan 0.000 0.421 130 I N 0.507 120.904 120.570 -0.288 0.000 2.248 130 I HA -0.329 3.841 4.170 -0.000 0.000 0.248 130 I C 2.373 178.043 176.117 -0.744 0.000 1.107 130 I CA 1.526 62.468 61.300 -0.597 0.000 1.373 130 I CB -0.267 37.275 38.000 -0.762 0.000 1.055 130 I HN 0.199 nan 8.210 nan 0.000 0.418 131 L N 0.230 121.181 121.223 -0.453 0.000 2.012 131 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 131 L C 2.610 179.525 176.870 0.076 0.000 1.073 131 L CA 1.570 56.354 54.840 -0.094 0.000 0.748 131 L CB -0.655 41.402 42.059 -0.003 0.000 0.891 131 L HN 0.188 nan 8.230 nan 0.000 0.431 132 K N -0.500 119.830 120.400 -0.116 0.000 2.026 132 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 132 K C 2.460 179.051 176.600 -0.014 0.000 1.048 132 K CA 1.699 57.869 56.287 -0.194 0.000 0.929 132 K CB -0.118 31.996 32.500 -0.643 0.000 0.713 132 K HN 0.153 nan 8.250 nan 0.000 0.439 133 S N -0.112 115.536 115.700 -0.087 0.000 2.382 133 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 133 S C 1.638 176.304 174.600 0.111 0.000 1.027 133 S CA 0.819 58.997 58.200 -0.037 0.000 0.991 133 S CB -0.301 62.818 63.200 -0.135 0.000 0.823 133 S HN 0.417 nan 8.310 nan 0.000 0.469 134 W N 2.345 123.687 121.300 0.070 0.000 2.321 134 W HA -0.121 4.539 4.660 -0.000 0.000 0.306 134 W C 2.960 179.515 176.519 0.060 0.000 1.217 134 W CA 1.809 59.213 57.345 0.099 0.000 1.257 134 W CB -1.812 27.792 29.460 0.240 0.000 1.145 134 W HN 0.607 nan 8.180 nan 0.000 0.509 135 T N -1.306 113.439 114.554 0.317 0.000 2.759 135 T HA -0.242 4.108 4.350 -0.000 0.000 0.269 135 T C 1.661 176.364 174.700 0.005 0.000 1.042 135 T CA 1.625 63.798 62.100 0.121 0.000 1.140 135 T CB -0.366 68.602 68.868 0.166 0.000 0.864 135 T HN 0.051 nan 8.240 nan 0.000 0.455 136 Q N 0.834 120.684 119.800 0.083 0.000 2.083 136 Q HA 0.244 4.584 4.340 -0.000 0.000 0.198 136 Q C 1.623 177.796 176.000 0.289 0.000 0.969 136 Q CA 0.377 56.270 55.803 0.151 0.000 0.838 136 Q CB -0.539 28.325 28.738 0.210 0.000 0.900 136 Q HN 0.586 nan 8.270 nan 0.000 0.436 140 W N 0.828 122.143 121.300 0.024 0.000 2.374 140 W HA -0.051 4.609 4.660 -0.000 0.000 0.288 140 W C 2.165 178.659 176.519 -0.041 0.000 1.218 140 W CA 1.984 59.338 57.345 0.015 0.000 1.245 140 W CB -0.294 29.183 29.460 0.028 0.000 1.126 140 W HN 0.785 nan 8.180 nan 0.000 0.545 141 H N -2.511 116.537 119.070 -0.036 0.000 2.355 141 H HA -0.106 4.450 4.556 -0.000 0.000 0.303 141 H C 1.752 176.775 175.328 -0.508 0.000 1.061 141 H CA 2.035 57.866 56.048 -0.361 0.000 1.368 141 H CB -0.597 28.709 29.762 -0.761 0.000 1.412 141 H HN 0.140 nan 8.280 nan 0.000 0.523 142 Y N -1.208 118.888 120.300 -0.339 0.000 2.365 142 Y HA 0.066 4.616 4.550 -0.000 0.000 0.293 142 Y C 1.067 176.840 175.900 -0.211 0.000 1.119 142 Y CA 0.650 58.480 58.100 -0.449 0.000 1.203 142 Y CB 0.268 38.329 38.460 -0.665 0.000 1.026 142 Y HN 0.178 nan 8.280 nan 0.000 0.549 143 F N -1.324 118.634 119.950 0.013 0.000 2.647 143 F HA 0.335 4.862 4.527 -0.000 0.000 0.300 143 F C 1.899 177.565 175.800 -0.223 0.000 1.106 143 F CA -0.319 57.621 58.000 -0.101 0.000 1.313 143 F CB 0.114 39.075 39.000 -0.065 0.000 1.007 143 F HN -0.002 nan 8.300 nan 0.000 0.536 144 A N 1.275 124.097 122.820 0.003 0.000 1.884 144 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 144 A C 1.520 179.061 177.584 -0.072 0.000 1.197 144 A CA 2.653 54.683 52.037 -0.012 0.000 0.637 144 A CB -0.737 18.266 19.000 0.004 0.000 0.827 144 A HN 0.517 nan 8.150 nan 0.000 0.450 145 D N -1.807 118.535 120.400 -0.097 0.000 2.424 145 D HA 0.122 4.761 4.640 -0.000 0.000 0.220 145 D C 0.300 176.470 176.300 -0.216 0.000 1.150 145 D CA -0.438 53.488 54.000 -0.124 0.000 0.831 145 D CB 0.016 40.767 40.800 -0.082 0.000 0.981 145 D HN 0.164 nan 8.370 nan 0.000 0.500 146 R N 1.554 121.840 120.500 -0.357 0.000 2.438 146 R HA 0.186 4.526 4.340 -0.000 0.000 0.287 146 R C -1.586 174.286 176.300 -0.712 0.000 1.077 146 R CA -1.292 54.395 56.100 -0.689 0.000 1.034 146 R CB 0.352 29.872 30.300 -1.299 0.000 0.993 146 R HN 0.084 nan 8.270 nan 0.000 0.459 147 P HA -0.062 nan 4.420 nan 0.000 0.233 147 P C 0.612 177.702 177.300 -0.351 0.000 1.167 147 P CA 0.877 63.768 63.100 -0.348 0.000 0.770 147 P CB 0.005 31.598 31.700 -0.179 0.000 0.837 148 F N -2.268 117.520 119.950 -0.270 0.000 2.765 148 F HA 0.258 4.785 4.527 -0.000 0.000 0.302 148 F C 1.785 177.308 175.800 -0.463 0.000 1.111 148 F CA -0.670 57.083 58.000 -0.412 0.000 1.359 148 F CB -1.592 37.128 39.000 -0.467 0.000 1.097 148 F HN -0.278 nan 8.300 nan 0.000 0.577 149 L N 1.673 122.604 121.223 -0.486 0.000 1.997 149 L HA -0.241 4.099 4.340 -0.000 0.000 0.216 149 L C 2.296 179.000 176.870 -0.276 0.000 1.074 149 L CA 2.036 56.655 54.840 -0.368 0.000 0.763 149 L CB -0.769 41.031 42.059 -0.431 0.000 0.890 149 L HN 0.130 nan 8.230 nan 0.000 0.434 150 K N -0.736 119.524 120.400 -0.234 0.000 2.057 150 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 150 K C 1.840 178.352 176.600 -0.145 0.000 1.049 150 K CA 1.517 57.713 56.287 -0.151 0.000 0.931 150 K CB -0.426 32.017 32.500 -0.094 0.000 0.714 150 K HN 0.437 nan 8.250 nan 0.000 0.440 151 D N 1.252 121.507 120.400 -0.241 0.000 2.149 151 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 151 D C 1.907 178.018 176.300 -0.314 0.000 0.990 151 D CA 0.888 54.687 54.000 -0.335 0.000 0.839 151 D CB -0.113 40.237 40.800 -0.749 0.000 0.948 151 D HN 0.149 nan 8.370 nan 0.000 0.460 152 L N 0.195 121.208 121.223 -0.350 0.000 2.068 152 L HA -0.067 4.273 4.340 -0.000 0.000 0.204 152 L C 2.335 179.283 176.870 0.130 0.000 1.076 152 L CA 0.768 55.559 54.840 -0.081 0.000 0.753 152 L CB -0.144 41.910 42.059 -0.008 0.000 0.910 152 L HN -0.046 nan 8.230 nan 0.000 0.439 153 L N -0.694 120.538 121.223 0.016 0.000 2.083 153 L HA -0.284 4.056 4.340 -0.000 0.000 0.209 153 L C 2.836 179.813 176.870 0.177 0.000 1.083 153 L CA 1.262 56.140 54.840 0.063 0.000 0.752 153 L CB -0.771 41.259 42.059 -0.049 0.000 0.899 153 L HN 0.520 nan 8.230 nan 0.000 0.433 154 C N -0.163 119.211 119.300 0.125 0.000 2.446 154 C HA -0.117 4.343 4.460 -0.000 0.000 0.277 154 C C 2.738 177.843 174.990 0.192 0.000 1.275 154 C CA 0.585 59.684 59.018 0.134 0.000 1.727 154 C CB -0.564 27.230 27.740 0.090 0.000 2.010 154 C HN 0.499 nan 8.230 nan 0.000 0.486 155 L N 0.116 121.489 121.223 0.250 0.000 2.017 155 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 155 L C 2.104 179.139 176.870 0.274 0.000 1.073 155 L CA 2.096 57.107 54.840 0.285 0.000 0.745 155 L CB -1.415 40.902 42.059 0.431 0.000 0.894 155 L HN 0.410 nan 8.230 nan 0.000 0.432 156 F N 0.270 120.332 119.950 0.187 0.000 2.091 156 F HA -0.331 4.196 4.527 -0.000 0.000 0.299 156 F C 2.771 178.672 175.800 0.169 0.000 1.103 156 F CA 2.413 60.525 58.000 0.186 0.000 1.228 156 F CB -0.427 38.676 39.000 0.173 0.000 0.984 156 F HN 0.382 nan 8.300 nan 0.000 0.477 157 Q N 1.073 121.092 119.800 0.365 0.000 2.050 157 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 157 Q C 2.039 178.142 176.000 0.172 0.000 0.980 157 Q CA 1.816 57.769 55.803 0.250 0.000 0.840 157 Q CB -0.489 28.366 28.738 0.195 0.000 0.898 157 Q HN 0.423 nan 8.270 nan 0.000 0.424 158 K N -0.031 120.452 120.400 0.138 0.000 2.057 158 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 158 K C 2.270 178.887 176.600 0.028 0.000 1.049 158 K CA 1.423 57.767 56.287 0.096 0.000 0.931 158 K CB -0.078 32.462 32.500 0.067 0.000 0.714 158 K HN 0.103 nan 8.250 nan 0.000 0.440 159 V N 1.692 121.616 119.914 0.016 0.000 2.427 159 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 159 V C 2.042 178.156 176.094 0.034 0.000 1.051 159 V CA 2.064 64.357 62.300 -0.011 0.000 1.048 159 V CB -0.443 31.398 31.823 0.031 0.000 0.666 159 V HN 0.360 nan 8.190 nan 0.000 0.456 160 D N -1.000 119.436 120.400 0.059 0.000 2.103 160 D HA -0.230 4.410 4.640 -0.000 0.000 0.199 160 D C 2.044 178.474 176.300 0.216 0.000 0.978 160 D CA 1.288 55.388 54.000 0.166 0.000 0.829 160 D CB -0.233 40.673 40.800 0.177 0.000 0.981 160 D HN 0.432 nan 8.370 nan 0.000 0.464 161 Y N 1.207 121.539 120.300 0.054 0.000 2.097 161 Y HA -0.188 4.362 4.550 -0.000 0.000 0.282 161 Y C 2.237 178.126 175.900 -0.018 0.000 1.152 161 Y CA 2.090 60.204 58.100 0.023 0.000 1.136 161 Y CB -0.995 37.465 38.460 0.001 0.000 0.975 161 Y HN 0.045 nan 8.280 nan 0.000 0.498 162 A N -0.833 121.916 122.820 -0.119 0.000 1.948 162 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 162 A C 2.242 179.799 177.584 -0.046 0.000 1.177 162 A CA 2.473 54.397 52.037 -0.188 0.000 0.636 162 A CB -1.382 17.395 19.000 -0.371 0.000 0.815 162 A HN 0.547 nan 8.150 nan 0.000 0.449 163 T N 0.111 114.651 114.554 -0.024 0.000 2.788 163 T HA 0.017 4.367 4.350 -0.000 0.000 0.268 163 T C 2.153 176.733 174.700 -0.201 0.000 1.044 163 T CA 1.453 63.476 62.100 -0.127 0.000 1.139 163 T CB -0.353 68.261 68.868 -0.424 0.000 0.867 163 T HN 0.613 nan 8.240 nan 0.000 0.454 164 A N 0.989 123.748 122.820 -0.101 0.000 1.897 164 A HA 0.023 4.343 4.320 -0.000 0.000 0.215 164 A C 2.563 180.017 177.584 -0.218 0.000 1.181 164 A CA 0.979 52.983 52.037 -0.054 0.000 0.620 164 A CB -0.911 18.132 19.000 0.071 0.000 0.821 164 A HN 0.340 nan 8.150 nan 0.000 0.443 165 V N 0.084 119.751 119.914 -0.412 0.000 2.332 165 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 165 V C 2.754 178.457 176.094 -0.653 0.000 1.055 165 V CA 2.085 64.007 62.300 -0.629 0.000 1.038 165 V CB -1.396 29.930 31.823 -0.828 0.000 0.651 165 V HN 0.610 nan 8.190 nan 0.000 0.450 166 G N -1.145 107.484 108.800 -0.286 0.000 2.403 166 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.216 166 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.216 166 G C 1.000 175.882 174.900 -0.029 0.000 1.154 166 G CA 0.075 45.155 45.100 -0.034 0.000 0.784 166 G HN 0.420 nan 8.290 nan 0.000 0.538 170 D N 0.977 121.485 120.400 0.180 0.000 2.117 170 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 170 D C 1.679 178.045 176.300 0.109 0.000 0.987 170 D CA 1.641 55.717 54.000 0.126 0.000 0.829 170 D CB 0.354 41.213 40.800 0.098 0.000 0.961 170 D HN 0.206 nan 8.370 nan 0.000 0.460 171 V N 0.503 120.470 119.914 0.089 0.000 3.608 171 V HA -0.011 4.109 4.120 -0.000 0.000 0.269 171 V C 1.623 177.766 176.094 0.080 0.000 1.245 171 V CA 1.708 64.052 62.300 0.074 0.000 1.138 171 V CB 0.216 32.068 31.823 0.048 0.000 0.841 171 V HN 0.407 nan 8.190 nan 0.000 0.451 172 T N -2.631 111.981 114.554 0.097 0.000 3.182 172 T HA 0.236 4.586 4.350 -0.000 0.000 0.277 172 T C 0.756 175.531 174.700 0.126 0.000 1.013 172 T CA 0.384 62.544 62.100 0.101 0.000 0.900 172 T CB 0.026 68.952 68.868 0.096 0.000 1.098 172 T HN 0.476 nan 8.240 nan 0.000 0.543 176 D N 1.757 122.172 120.400 0.025 0.000 2.346 176 D HA 0.161 4.801 4.640 -0.000 0.000 0.260 176 D C 1.131 177.453 176.300 0.037 0.000 1.252 176 D CA 0.572 54.587 54.000 0.024 0.000 0.895 176 D CB 1.378 42.178 40.800 0.001 0.000 1.097 176 D HN 0.503 nan 8.370 nan 0.000 0.489 177 S N 3.025 118.754 115.700 0.047 0.000 2.380 177 S HA -0.259 4.211 4.470 -0.000 0.000 0.229 177 S C 1.726 176.347 174.600 0.036 0.000 1.050 177 S CA 1.500 59.727 58.200 0.045 0.000 1.100 177 S CB -0.238 62.988 63.200 0.042 0.000 0.984 177 S HN 0.678 nan 8.310 nan 0.000 0.434 178 N N 0.832 119.549 118.700 0.030 0.000 2.417 178 N HA -0.173 4.567 4.740 -0.000 0.000 0.187 178 N C 0.614 176.136 175.510 0.021 0.000 1.027 178 N CA 1.006 54.071 53.050 0.024 0.000 0.891 178 N CB -0.159 38.340 38.487 0.020 0.000 0.956 178 N HN 0.364 nan 8.380 nan 0.000 0.442 179 K N 0.072 120.484 120.400 0.021 0.000 2.506 179 K HA 0.239 4.559 4.320 -0.000 0.000 0.204 179 K C -0.009 176.603 176.600 0.020 0.000 1.045 179 K CA -0.302 55.995 56.287 0.017 0.000 1.074 179 K CB 0.867 33.373 32.500 0.010 0.000 0.842 179 K HN 0.171 nan 8.250 nan 0.000 0.514 180 L N 3.057 124.297 121.223 0.027 0.000 2.375 180 L HA 0.144 4.484 4.340 -0.000 0.000 0.276 180 L C -1.081 175.806 176.870 0.028 0.000 1.162 180 L CA 0.244 55.103 54.840 0.032 0.000 0.991 180 L CB -0.155 41.929 42.059 0.043 0.000 1.315 180 L HN 0.059 nan 8.230 nan 0.000 0.431 181 D N 4.983 125.397 120.400 0.023 0.000 2.686 181 D HA 0.341 4.981 4.640 -0.000 0.000 0.249 181 D C -1.938 174.373 176.300 0.018 0.000 1.260 181 D CA -1.798 52.214 54.000 0.021 0.000 0.910 181 D CB 2.288 43.098 40.800 0.018 0.000 1.323 181 D HN 0.070 nan 8.370 nan 0.000 0.561 182 P HA -0.180 nan 4.420 nan 0.000 0.218 182 P C 0.643 177.951 177.300 0.014 0.000 1.152 182 P CA 1.304 64.414 63.100 0.017 0.000 0.857 182 P CB 0.323 32.033 31.700 0.017 0.000 0.787 183 E N -1.315 118.892 120.200 0.013 0.000 2.158 183 E HA -0.000 4.350 4.350 -0.000 0.000 0.191 183 E C 0.205 176.810 176.600 0.010 0.000 0.982 183 E CA 0.425 56.831 56.400 0.011 0.000 0.823 183 E CB 0.094 29.800 29.700 0.010 0.000 0.766 183 E HN 0.058 nan 8.360 nan 0.000 0.468 184 V N 1.735 121.656 119.914 0.010 0.000 2.398 184 V HA 0.343 4.463 4.120 -0.000 0.000 0.286 184 V C 0.035 176.134 176.094 0.009 0.000 1.026 184 V CA -0.811 61.494 62.300 0.009 0.000 0.868 184 V CB 1.241 33.069 31.823 0.009 0.000 0.982 184 V HN 0.148 nan 8.190 nan 0.000 0.443 185 A N 5.031 127.855 122.820 0.007 0.000 2.565 185 A HA 0.295 4.615 4.320 -0.000 0.000 0.237 185 A C 0.189 177.776 177.584 0.005 0.000 1.053 185 A CA 0.248 52.288 52.037 0.006 0.000 0.755 185 A CB -0.068 18.934 19.000 0.004 0.000 0.980 185 A HN 0.871 nan 8.150 nan 0.000 0.506 186 Q N 2.369 122.173 119.800 0.006 0.000 2.401 186 Q HA 0.427 4.767 4.340 -0.000 0.000 0.260 186 Q C -2.089 173.912 176.000 0.001 0.000 1.034 186 Q CA -1.479 54.327 55.803 0.005 0.000 0.737 186 Q CB 1.053 29.798 28.738 0.012 0.000 1.227 186 Q HN 0.752 nan 8.270 nan 0.000 0.488 190 T N -0.633 113.710 114.554 -0.351 0.000 2.964 190 T HA 0.182 4.532 4.350 -0.000 0.000 0.249 190 T C 1.198 175.823 174.700 -0.124 0.000 1.000 190 T CA 1.024 62.975 62.100 -0.248 0.000 0.992 190 T CB -0.135 68.691 68.868 -0.071 0.000 1.087 190 T HN 0.633 nan 8.240 nan 0.000 0.489 191 D N 1.093 121.430 120.400 -0.106 0.000 2.289 191 D HA 0.017 4.657 4.640 -0.000 0.000 0.207 191 D C 0.640 177.032 176.300 0.154 0.000 0.966 191 D CA -0.080 53.949 54.000 0.049 0.000 0.868 191 D CB -0.924 39.897 40.800 0.035 0.000 0.943 191 D HN 0.402 nan 8.370 nan 0.000 0.514 192 F N -0.646 119.252 119.950 -0.087 0.000 3.084 192 F HA -0.285 4.242 4.527 -0.000 0.000 0.286 192 F C 1.779 177.595 175.800 0.027 0.000 0.855 192 F CA 0.213 58.091 58.000 -0.204 0.000 1.091 192 F CB -1.834 36.891 39.000 -0.458 0.000 1.177 192 F HN 0.187 nan 8.300 nan 0.000 0.542 193 A N -0.367 122.553 122.820 0.167 0.000 2.070 193 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 193 A C 1.902 179.605 177.584 0.198 0.000 1.159 193 A CA 1.702 53.831 52.037 0.154 0.000 0.656 193 A CB -0.347 18.708 19.000 0.092 0.000 0.800 193 A HN 0.629 nan 8.150 nan 0.000 0.453 194 E N -1.386 118.975 120.200 0.270 0.000 2.476 194 E HA 0.074 4.424 4.350 -0.000 0.000 0.191 194 E C -0.698 176.109 176.600 0.345 0.000 1.064 194 E CA -0.350 56.207 56.400 0.261 0.000 0.866 194 E CB 0.002 29.828 29.700 0.209 0.000 0.952 194 E HN 0.557 nan 8.360 nan 0.000 0.492 195 F N 1.840 121.876 119.950 0.144 0.000 2.669 195 F HA 0.077 4.604 4.527 -0.000 0.000 0.353 195 F C 0.843 176.678 175.800 0.060 0.000 1.192 195 F CA -0.241 57.843 58.000 0.140 0.000 1.317 195 F CB -0.303 38.812 39.000 0.193 0.000 1.652 195 F HN -0.193 nan 8.300 nan 0.000 0.608 196 T N -2.097 112.543 114.554 0.144 0.000 2.952 196 T HA 0.418 4.768 4.350 -0.000 0.000 0.286 196 T C -1.858 172.886 174.700 0.073 0.000 1.024 196 T CA -2.350 59.800 62.100 0.082 0.000 1.029 196 T CB 2.265 71.180 68.868 0.077 0.000 1.094 196 T HN -0.093 nan 8.240 nan 0.000 0.515 197 P HA -0.074 nan 4.420 nan 0.000 0.215 197 P C 1.693 179.080 177.300 0.145 0.000 1.157 197 P CA 1.811 64.969 63.100 0.096 0.000 0.874 197 P CB -0.331 31.403 31.700 0.057 0.000 0.790 198 A N -1.218 121.660 122.820 0.098 0.000 1.908 198 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 198 A C 2.226 179.857 177.584 0.079 0.000 1.181 198 A CA 1.627 53.716 52.037 0.087 0.000 0.627 198 A CB -1.607 17.429 19.000 0.059 0.000 0.818 198 A HN 0.129 nan 8.150 nan 0.000 0.445 199 I N -2.484 118.130 120.570 0.074 0.000 2.277 199 I HA -0.155 4.015 4.170 -0.000 0.000 0.243 199 I C 2.324 178.481 176.117 0.066 0.000 1.094 199 I CA 1.162 62.485 61.300 0.038 0.000 1.393 199 I CB -0.342 37.678 38.000 0.035 0.000 1.078 199 I HN 0.492 nan 8.210 nan 0.000 0.417 200 Y N 2.024 122.318 120.300 -0.011 0.000 2.081 200 Y HA -0.372 4.178 4.550 -0.000 0.000 0.280 200 Y C 2.429 178.365 175.900 0.060 0.000 1.163 200 Y CA 1.868 59.972 58.100 0.008 0.000 1.135 200 Y CB -0.344 38.120 38.460 0.008 0.000 0.970 200 Y HN -0.020 nan 8.280 nan 0.000 0.498 201 K N -0.296 120.159 120.400 0.091 0.000 2.160 201 K HA -0.243 4.077 4.320 -0.000 0.000 0.206 201 K C 2.424 179.023 176.600 -0.002 0.000 1.047 201 K CA 1.641 57.943 56.287 0.026 0.000 0.930 201 K CB -0.224 32.359 32.500 0.138 0.000 0.720 201 K HN 0.303 nan 8.250 nan 0.000 0.450 202 R N 1.302 121.825 120.500 0.038 0.000 2.062 202 R HA -0.049 4.291 4.340 -0.000 0.000 0.226 202 R C 2.121 178.552 176.300 0.218 0.000 1.125 202 R CA 1.071 57.251 56.100 0.133 0.000 0.966 202 R CB -0.303 30.016 30.300 0.032 0.000 0.861 202 R HN 0.121 nan 8.270 nan 0.000 0.433 203 I N 1.009 121.626 120.570 0.079 0.000 2.143 203 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 203 I C 2.352 178.525 176.117 0.094 0.000 1.068 203 I CA 1.581 62.964 61.300 0.138 0.000 1.326 203 I CB -0.249 37.757 38.000 0.010 0.000 1.028 203 I HN 0.044 nan 8.210 nan 0.000 0.412 204 V N 0.377 120.220 119.914 -0.119 0.000 2.535 204 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 204 V C 2.454 178.511 176.094 -0.061 0.000 1.045 204 V CA 1.403 63.615 62.300 -0.148 0.000 1.058 204 V CB -0.524 31.073 31.823 -0.376 0.000 0.689 204 V HN 0.386 nan 8.190 nan 0.000 0.461 205 K N -0.397 119.957 120.400 -0.076 0.000 2.044 205 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 205 K C 2.099 178.586 176.600 -0.188 0.000 1.049 205 K CA 2.320 58.499 56.287 -0.180 0.000 0.927 205 K CB -0.275 32.109 32.500 -0.193 0.000 0.713 205 K HN 0.531 nan 8.250 nan 0.000 0.443 206 Y N 0.564 121.024 120.300 0.266 0.000 2.230 206 Y HA -0.046 4.504 4.550 -0.000 0.000 0.294 206 Y C 2.305 178.354 175.900 0.249 0.000 1.120 206 Y CA 1.382 59.708 58.100 0.377 0.000 1.129 206 Y CB -0.123 38.514 38.460 0.296 0.000 1.040 206 Y HN 0.100 nan 8.280 nan 0.000 0.519 207 K N -0.905 119.669 120.400 0.289 0.000 2.280 207 K HA -0.071 4.249 4.320 -0.000 0.000 0.202 207 K C 0.853 177.583 176.600 0.217 0.000 1.047 207 K CA 1.994 58.382 56.287 0.169 0.000 0.942 207 K CB -0.205 32.364 32.500 0.114 0.000 0.739 207 K HN 0.180 nan 8.250 nan 0.000 0.457 208 T N -0.561 114.093 114.554 0.167 0.000 3.250 208 T HA -0.047 4.303 4.350 -0.000 0.000 0.265 208 T C 1.700 176.352 174.700 -0.080 0.000 0.973 208 T CA 0.598 62.734 62.100 0.059 0.000 1.040 208 T CB 0.118 69.041 68.868 0.092 0.000 1.167 208 T HN 0.494 nan 8.240 nan 0.000 0.471 209 T N 1.082 115.601 114.554 -0.057 0.000 2.746 209 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 209 T C 1.690 176.320 174.700 -0.116 0.000 1.039 209 T CA 1.190 63.218 62.100 -0.120 0.000 1.142 209 T CB -0.953 67.760 68.868 -0.259 0.000 0.866 209 T HN 0.276 nan 8.240 nan 0.000 0.444 210 F N 1.648 121.608 119.950 0.018 0.000 2.069 210 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 210 F C 2.472 178.305 175.800 0.056 0.000 1.113 210 F CA 1.874 59.905 58.000 0.051 0.000 1.214 210 F CB -0.689 38.362 39.000 0.086 0.000 0.978 210 F HN 0.405 nan 8.300 nan 0.000 0.474 211 Y N -1.352 119.052 120.300 0.173 0.000 2.490 211 Y HA 0.127 4.677 4.550 -0.000 0.000 0.285 211 Y C 1.925 177.818 175.900 -0.012 0.000 1.117 211 Y CA 0.942 59.079 58.100 0.062 0.000 1.262 211 Y CB -1.295 37.195 38.460 0.051 0.000 1.043 211 Y HN -0.129 nan 8.280 nan 0.000 0.553 212 T N -0.571 113.582 114.554 -0.668 0.000 2.894 212 T HA 0.002 4.352 4.350 -0.000 0.000 0.258 212 T C 0.882 175.134 174.700 -0.747 0.000 1.043 212 T CA 1.732 63.348 62.100 -0.807 0.000 1.141 212 T CB -0.286 68.050 68.868 -0.887 0.000 0.873 212 T HN 0.454 nan 8.240 nan 0.000 0.449 213 Y N -0.516 119.651 120.300 -0.221 0.000 2.594 213 Y HA 0.395 4.945 4.550 -0.000 0.000 0.283 213 Y C 1.831 177.696 175.900 -0.058 0.000 1.140 213 Y CA -0.446 57.570 58.100 -0.141 0.000 1.261 213 Y CB -0.231 38.141 38.460 -0.146 0.000 1.358 213 Y HN -0.004 nan 8.280 nan 0.000 0.513 214 L N 0.040 121.319 121.223 0.095 0.000 2.017 214 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 214 L C 2.132 179.054 176.870 0.088 0.000 1.073 214 L CA 1.604 56.505 54.840 0.102 0.000 0.745 214 L CB -0.828 41.322 42.059 0.152 0.000 0.894 214 L HN 0.270 nan 8.230 nan 0.000 0.432 215 L N 0.165 121.447 121.223 0.098 0.000 2.027 215 L HA -0.019 4.321 4.340 -0.000 0.000 0.206 215 L C -0.565 176.344 176.870 0.065 0.000 1.074 215 L CA 1.838 56.733 54.840 0.092 0.000 0.745 215 L CB -1.905 40.215 42.059 0.102 0.000 0.898 215 L HN 0.193 nan 8.230 nan 0.000 0.433 216 P HA -0.151 nan 4.420 nan 0.000 0.217 216 P C 2.141 179.457 177.300 0.026 0.000 1.150 216 P CA 1.542 64.652 63.100 0.017 0.000 0.832 216 P CB -0.023 31.641 31.700 -0.059 0.000 0.787 217 L N -1.491 119.764 121.223 0.053 0.000 2.027 217 L HA -0.056 4.284 4.340 -0.000 0.000 0.206 217 L C 1.440 178.330 176.870 0.034 0.000 1.074 217 L CA 0.808 55.729 54.840 0.135 0.000 0.745 217 L CB -0.944 41.253 42.059 0.230 0.000 0.898 217 L HN -0.157 nan 8.230 nan 0.000 0.433 221 L N 0.587 121.691 121.223 -0.199 0.000 2.056 221 L HA 0.169 4.509 4.340 -0.000 0.000 0.207 221 L C 2.582 179.296 176.870 -0.259 0.000 1.078 221 L CA 1.017 55.659 54.840 -0.330 0.000 0.749 221 L CB -0.646 41.151 42.059 -0.436 0.000 0.901 221 L HN 0.209 nan 8.230 nan 0.000 0.433 222 F N 0.525 120.284 119.950 -0.318 0.000 2.043 222 F HA -0.285 4.242 4.527 -0.000 0.000 0.297 222 F C 2.586 177.900 175.800 -0.810 0.000 1.121 222 F CA 1.499 59.217 58.000 -0.469 0.000 1.199 222 F CB -0.373 38.357 39.000 -0.451 0.000 0.968 222 F HN 0.009 nan 8.300 nan 0.000 0.478 223 V N -3.413 116.098 119.914 -0.673 0.000 2.913 223 V HA -0.129 3.991 4.120 -0.000 0.000 0.260 223 V C 1.361 177.262 176.094 -0.321 0.000 1.098 223 V CA 1.980 63.800 62.300 -0.799 0.000 1.121 223 V CB -0.476 31.063 31.823 -0.474 0.000 0.714 223 V HN 0.220 nan 8.190 nan 0.000 0.487 224 S N 0.127 115.671 115.700 -0.259 0.000 2.556 224 S HA 0.182 4.652 4.470 -0.000 0.000 0.216 224 S C 0.522 174.992 174.600 -0.217 0.000 0.970 224 S CA 0.240 58.310 58.200 -0.217 0.000 0.912 224 S CB -0.416 62.593 63.200 -0.318 0.000 0.790 224 S HN 0.835 nan 8.310 nan 0.000 0.504 225 E N 0.236 120.347 120.200 -0.149 0.000 2.294 225 E HA -0.270 4.080 4.350 -0.000 0.000 0.228 225 E C 0.472 176.968 176.600 -0.172 0.000 1.253 225 E CA 0.594 56.951 56.400 -0.073 0.000 0.716 225 E CB -1.654 28.050 29.700 0.006 0.000 1.184 225 E HN 0.587 nan 8.360 nan 0.000 0.374 226 A N -0.592 122.029 122.820 -0.332 0.000 2.431 226 A HA 0.555 4.875 4.320 -0.000 0.000 0.239 226 A C 2.090 179.460 177.584 -0.357 0.000 1.230 226 A CA 0.621 52.354 52.037 -0.507 0.000 0.928 226 A CB 0.393 18.599 19.000 -1.323 0.000 1.006 226 A HN 0.392 nan 8.150 nan 0.000 0.520 227 A N 0.458 123.138 122.820 -0.234 0.000 1.948 227 A HA 0.070 4.390 4.320 -0.000 0.000 0.220 227 A C 2.360 179.860 177.584 -0.139 0.000 1.177 227 A CA 2.016 53.932 52.037 -0.201 0.000 0.636 227 A CB -0.772 18.175 19.000 -0.089 0.000 0.815 227 A HN 1.151 nan 8.150 nan 0.000 0.449 228 A N 0.083 122.850 122.820 -0.087 0.000 1.972 228 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 228 A C 2.206 179.758 177.584 -0.053 0.000 1.169 228 A CA 2.011 54.018 52.037 -0.051 0.000 0.635 228 A CB -0.732 18.250 19.000 -0.029 0.000 0.810 228 A HN 1.128 nan 8.150 nan 0.000 0.446 229 S N -0.918 114.740 115.700 -0.070 0.000 2.679 229 S HA 0.398 4.868 4.470 -0.000 0.000 0.233 229 S C 0.206 174.793 174.600 -0.021 0.000 0.951 229 S CA 0.131 58.320 58.200 -0.019 0.000 0.973 229 S CB -1.031 62.192 63.200 0.038 0.000 0.778 229 S HN 1.092 nan 8.310 nan 0.000 0.477 230 V N -3.216 116.641 119.914 -0.094 0.000 3.102 230 V HA 0.680 4.800 4.120 -0.000 0.000 0.312 230 V C -0.410 175.633 176.094 -0.085 0.000 1.135 230 V CA -1.090 61.140 62.300 -0.117 0.000 1.022 230 V CB 1.752 33.370 31.823 -0.343 0.000 1.056 230 V HN 0.101 nan 8.190 nan 0.000 0.436 234 L N 1.028 122.250 121.223 -0.002 0.000 2.005 234 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 234 L C 1.886 178.770 176.870 0.024 0.000 1.072 234 L CA 1.239 56.082 54.840 0.005 0.000 0.744 234 L CB -0.512 41.559 42.059 0.019 0.000 0.895 234 L HN -0.037 nan 8.230 nan 0.000 0.433 235 V N 0.130 120.078 119.914 0.057 0.000 2.278 235 V HA -0.352 3.768 4.120 -0.000 0.000 0.251 235 V C 2.381 178.502 176.094 0.045 0.000 1.062 235 V CA 2.123 64.481 62.300 0.098 0.000 1.038 235 V CB -0.643 31.215 31.823 0.058 0.000 0.646 235 V HN 0.471 nan 8.190 nan 0.000 0.447 236 E N -0.459 119.751 120.200 0.018 0.000 2.077 236 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 236 E C 2.504 179.093 176.600 -0.018 0.000 0.989 236 E CA 1.344 57.747 56.400 0.004 0.000 0.800 236 E CB -0.148 29.557 29.700 0.009 0.000 0.746 236 E HN 0.522 nan 8.360 nan 0.000 0.452 237 R N 0.038 120.525 120.500 -0.022 0.000 2.073 237 R HA -0.059 4.281 4.340 -0.000 0.000 0.229 237 R C 2.464 178.742 176.300 -0.037 0.000 1.120 237 R CA 0.767 56.854 56.100 -0.023 0.000 0.967 237 R CB -0.376 29.902 30.300 -0.038 0.000 0.862 237 R HN 0.071 nan 8.270 nan 0.000 0.436 238 V N 0.737 120.613 119.914 -0.063 0.000 2.427 238 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 238 V C 2.027 178.032 176.094 -0.148 0.000 1.051 238 V CA 2.034 64.254 62.300 -0.132 0.000 1.048 238 V CB -0.270 31.476 31.823 -0.129 0.000 0.666 238 V HN 0.407 nan 8.190 nan 0.000 0.456 239 A N -0.456 122.323 122.820 -0.069 0.000 1.877 239 A HA -0.291 4.029 4.320 -0.000 0.000 0.216 239 A C 2.086 179.603 177.584 -0.111 0.000 1.186 239 A CA 2.200 54.205 52.037 -0.053 0.000 0.620 239 A CB -1.073 17.937 19.000 0.016 0.000 0.822 239 A HN 0.905 nan 8.150 nan 0.000 0.443 240 H N -0.879 118.070 119.070 -0.202 0.000 2.421 240 H HA -0.042 4.514 4.556 -0.000 0.000 0.298 240 H C 1.716 176.941 175.328 -0.173 0.000 1.087 240 H CA 1.703 57.608 56.048 -0.239 0.000 1.330 240 H CB -0.127 29.482 29.762 -0.254 0.000 1.388 240 H HN 0.342 nan 8.280 nan 0.000 0.526 241 L N 0.094 121.179 121.223 -0.229 0.000 2.068 241 L HA 0.050 4.390 4.340 -0.000 0.000 0.204 241 L C 2.111 178.822 176.870 -0.266 0.000 1.076 241 L CA 1.363 56.041 54.840 -0.270 0.000 0.753 241 L CB -0.537 41.388 42.059 -0.224 0.000 0.910 241 L HN 0.418 nan 8.230 nan 0.000 0.439 242 I N -0.055 120.307 120.570 -0.347 0.000 2.286 242 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 242 I C 2.486 178.423 176.117 -0.300 0.000 1.115 242 I CA 1.264 62.345 61.300 -0.365 0.000 1.392 242 I CB -1.252 36.357 38.000 -0.653 0.000 1.065 242 I HN 0.455 nan 8.210 nan 0.000 0.418 243 G N 0.486 109.077 108.800 -0.349 0.000 2.446 243 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 243 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 243 G C 1.541 176.487 174.900 0.077 0.000 1.168 243 G CA 0.996 46.076 45.100 -0.034 0.000 0.771 243 G HN 0.473 nan 8.290 nan 0.000 0.551 244 E N -0.649 119.516 120.200 -0.057 0.000 2.038 244 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 244 E C 2.106 178.845 176.600 0.233 0.000 1.000 244 E CA 1.128 57.544 56.400 0.026 0.000 0.803 244 E CB -0.379 29.293 29.700 -0.048 0.000 0.750 244 E HN 0.543 nan 8.360 nan 0.000 0.448 245 Y N 0.193 120.598 120.300 0.175 0.000 2.128 245 Y HA -0.305 4.245 4.550 -0.000 0.000 0.284 245 Y C 2.048 178.126 175.900 0.298 0.000 1.154 245 Y CA 2.167 60.446 58.100 0.298 0.000 1.149 245 Y CB -0.591 37.974 38.460 0.175 0.000 0.976 245 Y HN 0.190 nan 8.280 nan 0.000 0.505 246 F N 1.037 121.069 119.950 0.136 0.000 2.087 246 F HA -0.365 4.162 4.527 -0.000 0.000 0.299 246 F C 2.529 178.330 175.800 0.002 0.000 1.100 246 F CA 2.384 60.439 58.000 0.092 0.000 1.226 246 F CB -0.446 38.741 39.000 0.312 0.000 0.983 246 F HN 0.210 nan 8.300 nan 0.000 0.479 247 Q N 0.191 120.044 119.800 0.089 0.000 2.172 247 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 247 Q C 2.000 177.971 176.000 -0.049 0.000 0.964 247 Q CA 1.748 57.553 55.803 0.004 0.000 0.855 247 Q CB -0.500 28.292 28.738 0.091 0.000 0.918 247 Q HN 0.371 nan 8.270 nan 0.000 0.444 248 V N 0.837 120.717 119.914 -0.056 0.000 2.287 248 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 248 V C 2.240 178.096 176.094 -0.396 0.000 1.053 248 V CA 2.298 64.462 62.300 -0.226 0.000 1.027 248 V CB -0.751 30.817 31.823 -0.425 0.000 0.646 248 V HN 0.472 nan 8.190 nan 0.000 0.447 249 Q N -0.291 119.221 119.800 -0.480 0.000 2.112 249 Q HA -0.317 4.023 4.340 -0.000 0.000 0.206 249 Q C 2.086 177.831 176.000 -0.425 0.000 0.987 249 Q CA 2.199 57.665 55.803 -0.561 0.000 0.858 249 Q CB -0.390 28.033 28.738 -0.525 0.000 0.905 249 Q HN 0.718 nan 8.270 nan 0.000 0.420 250 D N 0.642 120.808 120.400 -0.389 0.000 2.106 250 D HA -0.193 4.447 4.640 -0.000 0.000 0.191 250 D C 1.352 177.568 176.300 -0.140 0.000 0.997 250 D CA 1.582 55.425 54.000 -0.262 0.000 0.834 250 D CB -0.060 40.612 40.800 -0.214 0.000 0.956 250 D HN 0.128 nan 8.370 nan 0.000 0.448 251 D N -0.232 120.118 120.400 -0.084 0.000 2.123 251 D HA -0.088 4.552 4.640 -0.000 0.000 0.196 251 D C 0.955 177.242 176.300 -0.021 0.000 0.992 251 D CA 0.409 54.415 54.000 0.011 0.000 0.833 251 D CB -0.450 40.422 40.800 0.119 0.000 0.954 251 D HN 0.111 nan 8.370 nan 0.000 0.455 255 C N 0.012 119.249 119.300 -0.105 0.000 2.525 255 C HA 0.386 4.846 4.460 -0.000 0.000 0.291 255 C C 2.035 176.794 174.990 -0.385 0.000 1.351 255 C CA 0.197 59.042 59.018 -0.288 0.000 1.771 255 C CB -1.206 26.273 27.740 -0.435 0.000 2.177 255 C HN 0.350 nan 8.230 nan 0.000 0.510 256 F N 0.580 120.533 119.950 0.004 0.000 2.717 256 F HA 0.229 4.756 4.527 -0.000 0.000 0.297 256 F C 1.068 176.855 175.800 -0.021 0.000 1.113 256 F CA 0.178 58.176 58.000 -0.003 0.000 1.319 256 F CB 0.102 39.093 39.000 -0.015 0.000 1.097 256 F HN -0.022 nan 8.300 nan 0.000 0.595 257 T N 2.546 117.165 114.554 0.109 0.000 2.799 257 T HA 0.287 4.637 4.350 -0.000 0.000 0.286 257 T C -2.395 172.321 174.700 0.026 0.000 0.973 257 T CA -1.449 60.682 62.100 0.052 0.000 1.035 257 T CB 1.266 70.138 68.868 0.007 0.000 0.932 257 T HN -0.269 nan 8.240 nan 0.000 0.469 258 P HA 0.160 nan 4.420 nan 0.000 0.268 258 P C -1.858 175.442 177.300 -0.000 0.000 1.205 258 P CA -1.309 61.798 63.100 0.011 0.000 0.771 258 P CB 0.205 31.914 31.700 0.015 0.000 0.858 259 P HA -0.256 nan 4.420 nan 0.000 0.216 259 P C 1.125 178.420 177.300 -0.008 0.000 1.154 259 P CA 1.614 64.709 63.100 -0.008 0.000 0.865 259 P CB 0.008 31.702 31.700 -0.010 0.000 0.789 260 E N -0.506 119.690 120.200 -0.006 0.000 2.068 260 E HA -0.269 4.081 4.350 -0.000 0.000 0.207 260 E C 2.145 178.742 176.600 -0.005 0.000 1.032 260 E CA 1.871 58.268 56.400 -0.005 0.000 0.839 260 E CB -0.981 28.717 29.700 -0.002 0.000 0.758 260 E HN 0.324 nan 8.360 nan 0.000 0.457 261 Q N -0.065 119.732 119.800 -0.005 0.000 2.163 261 Q HA 0.063 4.403 4.340 -0.000 0.000 0.198 261 Q C 2.011 178.002 176.000 -0.016 0.000 0.954 261 Q CA 0.750 56.548 55.803 -0.008 0.000 0.851 261 Q CB -0.110 28.624 28.738 -0.006 0.000 0.928 261 Q HN 0.363 nan 8.270 nan 0.000 0.459 262 L N -1.093 120.121 121.223 -0.016 0.000 2.027 262 L HA 0.008 4.348 4.340 -0.000 0.000 0.206 262 L C 1.254 178.108 176.870 -0.026 0.000 1.074 262 L CA 1.896 56.721 54.840 -0.025 0.000 0.745 262 L CB -0.381 41.664 42.059 -0.023 0.000 0.898 262 L HN 0.652 nan 8.230 nan 0.000 0.433 263 G N -0.184 108.606 108.800 -0.016 0.000 2.194 263 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.236 263 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.236 263 G C 0.111 175.011 174.900 0.001 0.000 0.987 263 G CA 0.368 45.462 45.100 -0.010 0.000 0.635 263 G HN 0.481 nan 8.290 nan 0.000 0.520 264 K N -0.383 120.016 120.400 -0.001 0.000 2.508 264 K HA 0.758 5.078 4.320 -0.000 0.000 0.260 264 K C -0.934 175.667 176.600 0.002 0.000 0.949 264 K CA -1.110 55.183 56.287 0.010 0.000 0.834 264 K CB 2.905 35.417 32.500 0.020 0.000 1.365 264 K HN 0.121 nan 8.250 nan 0.000 0.437 265 V N 1.755 121.673 119.914 0.006 0.000 2.432 265 V HA 0.290 4.410 4.120 -0.000 0.000 0.275 265 V C 0.780 176.874 176.094 0.000 0.000 1.043 265 V CA -0.290 62.009 62.300 -0.002 0.000 0.925 265 V CB 1.172 32.992 31.823 -0.005 0.000 0.985 265 V HN 0.910 nan 8.190 nan 0.000 0.466 266 G N 2.944 111.737 108.800 -0.012 0.000 2.491 266 G HA2 0.390 4.350 3.960 -0.000 0.000 0.238 266 G HA3 0.390 4.350 3.960 -0.000 0.000 0.238 266 G C 0.592 175.486 174.900 -0.010 0.000 1.277 266 G CA 0.579 45.672 45.100 -0.012 0.000 0.851 266 G HN 1.025 nan 8.290 nan 0.000 0.573 267 T N -1.968 112.587 114.554 0.002 0.000 3.684 267 T HA 0.154 4.504 4.350 -0.000 0.000 0.317 267 T C 0.404 175.104 174.700 0.001 0.000 0.922 267 T CA -0.046 62.051 62.100 -0.004 0.000 0.999 267 T CB 0.453 69.328 68.868 0.012 0.000 1.204 267 T HN 0.269 nan 8.240 nan 0.000 0.534 268 D N 1.742 122.157 120.400 0.025 0.000 2.123 268 D HA 0.139 4.779 4.640 -0.000 0.000 0.200 268 D C 1.934 178.250 176.300 0.027 0.000 0.976 268 D CA 0.808 54.852 54.000 0.073 0.000 0.831 268 D CB -0.005 40.877 40.800 0.135 0.000 0.974 268 D HN 0.494 nan 8.370 nan 0.000 0.469 269 I N 0.932 121.478 120.570 -0.039 0.000 2.179 269 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 269 I C 2.107 177.945 176.117 -0.465 0.000 1.088 269 I CA 1.213 62.321 61.300 -0.319 0.000 1.357 269 I CB -0.185 37.714 38.000 -0.168 0.000 1.051 269 I HN -0.107 nan 8.210 nan 0.000 0.409 270 E N 0.767 120.826 120.200 -0.235 0.000 2.110 270 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 270 E C 1.340 177.842 176.600 -0.163 0.000 0.988 270 E CA 1.145 57.432 56.400 -0.189 0.000 0.804 270 E CB -0.130 29.508 29.700 -0.104 0.000 0.745 270 E HN 0.397 nan 8.360 nan 0.000 0.458 271 D N -0.642 119.693 120.400 -0.108 0.000 2.328 271 D HA 0.185 4.825 4.640 -0.000 0.000 0.226 271 D C 0.104 176.402 176.300 -0.003 0.000 1.066 271 D CA 0.725 54.703 54.000 -0.037 0.000 0.861 271 D CB 0.280 41.090 40.800 0.017 0.000 0.912 271 D HN 0.139 nan 8.370 nan 0.000 0.521 272 A N 0.555 123.296 122.820 -0.132 0.000 2.822 272 A HA -0.245 4.075 4.320 -0.000 0.000 0.287 272 A C 0.414 178.304 177.584 0.510 0.000 1.479 272 A CA 0.629 52.727 52.037 0.101 0.000 0.779 272 A CB -1.630 17.490 19.000 0.200 0.000 1.022 272 A HN 0.045 nan 8.150 nan 0.000 0.532 273 K N -0.484 120.141 120.400 0.375 0.000 2.326 273 K HA 0.205 4.525 4.320 -0.000 0.000 0.275 273 K C 0.680 177.486 176.600 0.344 0.000 1.018 273 K CA 0.057 56.537 56.287 0.322 0.000 0.962 273 K CB 0.885 33.516 32.500 0.218 0.000 0.953 273 K HN 0.760 nan 8.250 nan 0.000 0.475 274 C N 4.569 123.883 119.300 0.024 0.000 3.329 274 C HA 0.049 4.509 4.460 -0.000 0.000 0.537 274 C C 0.898 175.902 174.990 0.023 0.000 1.034 274 C CA -0.375 58.388 59.018 -0.425 0.000 1.086 274 C CB -2.514 24.871 27.740 -0.591 0.000 1.392 274 C HN 0.658 nan 8.230 nan 0.000 0.612 275 S N 2.008 117.792 115.700 0.139 0.000 2.614 275 S HA 0.166 4.636 4.470 -0.000 0.000 0.265 275 S C 0.611 175.136 174.600 -0.126 0.000 1.303 275 S CA -0.551 57.761 58.200 0.186 0.000 1.000 275 S CB 0.396 63.724 63.200 0.213 0.000 0.935 275 S HN 0.884 nan 8.310 nan 0.000 0.551 276 W N 1.594 122.575 121.300 -0.532 0.000 2.350 276 W HA -0.075 4.585 4.660 -0.000 0.000 0.289 276 W C 1.493 177.745 176.519 -0.445 0.000 1.215 276 W CA 1.173 58.005 57.345 -0.856 0.000 1.236 276 W CB -0.386 28.686 29.460 -0.646 0.000 1.130 276 W HN 0.683 nan 8.180 nan 0.000 0.541 277 L N 0.119 121.252 121.223 -0.150 0.000 2.072 277 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 277 L C 2.763 179.353 176.870 -0.466 0.000 1.079 277 L CA 1.259 55.836 54.840 -0.438 0.000 0.752 277 L CB -1.433 40.248 42.059 -0.630 0.000 0.906 277 L HN 0.044 nan 8.230 nan 0.000 0.436 278 A N -0.300 122.434 122.820 -0.143 0.000 1.902 278 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 278 A C 2.335 179.867 177.584 -0.086 0.000 1.181 278 A CA 1.750 53.802 52.037 0.025 0.000 0.623 278 A CB -0.759 18.479 19.000 0.398 0.000 0.818 278 A HN 0.191 nan 8.150 nan 0.000 0.443 279 V N -0.276 119.529 119.914 -0.183 0.000 2.379 279 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 279 V C 2.719 178.565 176.094 -0.414 0.000 1.044 279 V CA 2.364 64.519 62.300 -0.242 0.000 1.036 279 V CB -1.130 30.488 31.823 -0.341 0.000 0.664 279 V HN 0.619 nan 8.190 nan 0.000 0.453 280 T N 0.147 114.274 114.554 -0.712 0.000 2.833 280 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 280 T C 1.653 176.089 174.700 -0.440 0.000 1.054 280 T CA 1.809 63.453 62.100 -0.759 0.000 1.135 280 T CB -0.372 67.695 68.868 -1.334 0.000 0.869 280 T HN 0.500 nan 8.240 nan 0.000 0.466 281 F N 1.585 121.230 119.950 -0.509 0.000 2.163 281 F HA 0.136 4.663 4.527 -0.000 0.000 0.297 281 F C 1.817 177.376 175.800 -0.402 0.000 1.094 281 F CA 0.881 58.646 58.000 -0.392 0.000 1.290 281 F CB -0.343 38.457 39.000 -0.334 0.000 1.017 281 F HN -0.006 nan 8.300 nan 0.000 0.483 282 L N 0.152 121.172 121.223 -0.338 0.000 2.191 282 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 282 L C 2.427 179.095 176.870 -0.337 0.000 1.103 282 L CA 1.068 55.676 54.840 -0.388 0.000 0.769 282 L CB -1.265 40.651 42.059 -0.238 0.000 0.908 282 L HN 0.366 nan 8.230 nan 0.000 0.438 283 G N 0.082 108.698 108.800 -0.306 0.000 2.956 283 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.207 283 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.207 283 G C 1.301 176.047 174.900 -0.256 0.000 1.162 283 G CA 0.619 45.572 45.100 -0.245 0.000 0.796 283 G HN 0.560 nan 8.290 nan 0.000 0.527 284 K N -1.972 118.216 120.400 -0.353 0.000 2.591 284 K HA 0.455 4.775 4.320 -0.000 0.000 0.207 284 K C 0.786 177.157 176.600 -0.382 0.000 1.711 284 K CA 0.118 56.222 56.287 -0.305 0.000 1.059 284 K CB 0.060 32.410 32.500 -0.250 0.000 1.449 284 K HN 0.084 nan 8.250 nan 0.000 0.605 285 A N 2.630 125.074 122.820 -0.627 0.000 2.425 285 A HA 0.254 4.574 4.320 -0.000 0.000 0.242 285 A C -0.065 177.305 177.584 -0.356 0.000 1.077 285 A CA -0.104 51.527 52.037 -0.677 0.000 0.781 285 A CB -0.093 18.150 19.000 -1.262 0.000 1.020 285 A HN 0.632 nan 8.150 nan 0.000 0.494 286 N N 0.702 119.262 118.700 -0.232 0.000 2.413 286 N HA 0.448 5.188 4.740 -0.000 0.000 0.266 286 N C 0.944 176.393 175.510 -0.102 0.000 1.238 286 N CA 0.096 53.066 53.050 -0.134 0.000 0.972 286 N CB 0.494 38.931 38.487 -0.084 0.000 1.210 286 N HN 0.581 nan 8.380 nan 0.000 0.547 287 A N 0.131 122.914 122.820 -0.062 0.000 1.917 287 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 287 A C 2.164 179.744 177.584 -0.007 0.000 1.182 287 A CA 2.535 54.552 52.037 -0.033 0.000 0.633 287 A CB -1.659 17.328 19.000 -0.020 0.000 0.819 287 A HN 0.908 nan 8.150 nan 0.000 0.448 288 A N -0.901 121.919 122.820 -0.001 0.000 1.969 288 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 288 A C 2.095 179.712 177.584 0.056 0.000 1.169 288 A CA 1.638 53.690 52.037 0.024 0.000 0.635 288 A CB -0.477 18.535 19.000 0.020 0.000 0.810 288 A HN 0.694 nan 8.150 nan 0.000 0.445 289 Q N -0.629 119.201 119.800 0.051 0.000 2.123 289 Q HA -0.039 4.301 4.340 -0.000 0.000 0.199 289 Q C 2.058 178.205 176.000 0.244 0.000 0.966 289 Q CA 1.314 57.209 55.803 0.153 0.000 0.845 289 Q CB -0.299 28.488 28.738 0.081 0.000 0.907 289 Q HN 0.454 nan 8.270 nan 0.000 0.439 290 V N 1.277 121.234 119.914 0.072 0.000 2.295 290 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 290 V C 2.315 178.510 176.094 0.168 0.000 1.049 290 V CA 1.918 64.280 62.300 0.103 0.000 1.024 290 V CB -1.020 30.790 31.823 -0.023 0.000 0.648 290 V HN 0.422 nan 8.190 nan 0.000 0.447 291 A N -0.494 122.389 122.820 0.106 0.000 1.883 291 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 291 A C 2.268 179.911 177.584 0.099 0.000 1.186 291 A CA 2.194 54.286 52.037 0.093 0.000 0.624 291 A CB -0.602 18.433 19.000 0.058 0.000 0.822 291 A HN 0.624 nan 8.150 nan 0.000 0.444 292 E N -1.375 118.890 120.200 0.109 0.000 2.058 292 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 292 E C 1.739 178.380 176.600 0.068 0.000 0.997 292 E CA 1.414 57.862 56.400 0.080 0.000 0.801 292 E CB -0.276 29.474 29.700 0.084 0.000 0.746 292 E HN 0.598 nan 8.360 nan 0.000 0.450 293 F N 1.733 121.649 119.950 -0.055 0.000 2.043 293 F HA -0.244 4.283 4.527 -0.000 0.000 0.297 293 F C 2.029 177.739 175.800 -0.150 0.000 1.121 293 F CA 1.973 59.864 58.000 -0.182 0.000 1.199 293 F CB -0.117 38.763 39.000 -0.200 0.000 0.968 293 F HN -0.120 nan 8.300 nan 0.000 0.478 294 K N 0.098 120.492 120.400 -0.011 0.000 2.152 294 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 294 K C 2.156 178.769 176.600 0.022 0.000 1.048 294 K CA 1.196 57.496 56.287 0.022 0.000 0.933 294 K CB -0.582 32.033 32.500 0.191 0.000 0.721 294 K HN 0.397 nan 8.250 nan 0.000 0.447 295 A N 1.288 124.108 122.820 0.001 0.000 2.066 295 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 295 A C 1.619 179.179 177.584 -0.040 0.000 1.157 295 A CA 1.173 53.209 52.037 -0.002 0.000 0.670 295 A CB -0.039 18.964 19.000 0.005 0.000 0.804 295 A HN 0.227 nan 8.150 nan 0.000 0.453 296 N N -2.730 115.910 118.700 -0.099 0.000 2.257 296 N HA 0.108 4.848 4.740 -0.000 0.000 0.200 296 N C -0.596 174.812 175.510 -0.170 0.000 1.163 296 N CA -0.041 52.931 53.050 -0.130 0.000 0.891 296 N CB 0.352 38.751 38.487 -0.147 0.000 1.067 296 N HN 0.475 nan 8.380 nan 0.000 0.497 297 Y N 1.078 121.126 120.300 -0.421 0.000 2.299 297 Y HA 0.421 4.971 4.550 -0.000 0.000 0.326 297 Y C 1.259 177.055 175.900 -0.172 0.000 1.164 297 Y CA 0.739 58.559 58.100 -0.467 0.000 1.234 297 Y CB 0.966 38.821 38.460 -1.007 0.000 1.219 297 Y HN 0.300 nan 8.280 nan 0.000 0.497 298 G N 3.368 111.828 108.800 -0.566 0.000 2.165 298 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.226 298 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.226 298 G C -0.782 174.008 174.900 -0.184 0.000 1.035 298 G CA 0.076 44.992 45.100 -0.307 0.000 0.744 298 G HN 0.710 nan 8.290 nan 0.000 0.501 299 D N -0.577 119.700 120.400 -0.205 0.000 2.934 299 D HA 0.318 4.958 4.640 -0.000 0.000 0.230 299 D C 1.402 177.628 176.300 -0.123 0.000 1.204 299 D CA -0.647 53.276 54.000 -0.128 0.000 0.873 299 D CB 1.008 41.748 40.800 -0.101 0.000 1.645 299 D HN 0.126 nan 8.370 nan 0.000 0.502 300 K N 1.153 121.501 120.400 -0.087 0.000 2.211 300 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 300 K C 0.589 177.148 176.600 -0.067 0.000 1.050 300 K CA 0.075 56.319 56.287 -0.072 0.000 0.945 300 K CB 0.068 32.538 32.500 -0.049 0.000 0.732 300 K HN 0.290 nan 8.250 nan 0.000 0.451 301 D N 2.960 123.321 120.400 -0.064 0.000 2.455 301 D HA -0.023 4.617 4.640 -0.000 0.000 0.265 301 D C -1.732 174.530 176.300 -0.064 0.000 1.284 301 D CA -1.560 52.406 54.000 -0.056 0.000 0.944 301 D CB 1.126 41.895 40.800 -0.052 0.000 1.121 301 D HN -0.087 nan 8.370 nan 0.000 0.525 302 P HA -0.167 nan 4.420 nan 0.000 0.217 302 P C 0.935 178.199 177.300 -0.060 0.000 1.148 302 P CA 1.723 64.788 63.100 -0.057 0.000 0.828 302 P CB 0.164 31.838 31.700 -0.044 0.000 0.783 303 A N 0.081 122.869 122.820 -0.054 0.000 1.873 303 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 303 A C 2.113 179.657 177.584 -0.067 0.000 1.186 303 A CA 1.560 53.566 52.037 -0.052 0.000 0.616 303 A CB -0.950 18.026 19.000 -0.041 0.000 0.823 303 A HN 0.116 nan 8.150 nan 0.000 0.442 304 K N -0.177 120.178 120.400 -0.075 0.000 2.063 304 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 304 K C 1.922 178.444 176.600 -0.129 0.000 1.048 304 K CA 1.557 57.786 56.287 -0.097 0.000 0.928 304 K CB -0.586 31.855 32.500 -0.098 0.000 0.713 304 K HN 0.335 nan 8.250 nan 0.000 0.442 305 V N 1.657 121.494 119.914 -0.128 0.000 2.255 305 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 305 V C 2.460 178.468 176.094 -0.143 0.000 1.051 305 V CA 2.170 64.382 62.300 -0.146 0.000 1.018 305 V CB -0.885 30.865 31.823 -0.122 0.000 0.641 305 V HN 0.384 nan 8.190 nan 0.000 0.445 306 A N -0.448 122.309 122.820 -0.105 0.000 2.019 306 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 306 A C 2.350 179.876 177.584 -0.097 0.000 1.164 306 A CA 1.876 53.861 52.037 -0.088 0.000 0.644 306 A CB -0.586 18.380 19.000 -0.056 0.000 0.805 306 A HN 0.371 nan 8.150 nan 0.000 0.449 307 V N -0.521 119.329 119.914 -0.108 0.000 2.307 307 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 307 V C 2.557 178.548 176.094 -0.171 0.000 1.045 307 V CA 1.903 64.140 62.300 -0.105 0.000 1.024 307 V CB -0.877 30.891 31.823 -0.091 0.000 0.651 307 V HN 0.374 nan 8.190 nan 0.000 0.449 308 V N 0.070 119.829 119.914 -0.257 0.000 2.282 308 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 308 V C 2.482 178.195 176.094 -0.635 0.000 1.057 308 V CA 2.223 64.239 62.300 -0.473 0.000 1.032 308 V CB -0.818 30.740 31.823 -0.443 0.000 0.645 308 V HN 0.540 nan 8.190 nan 0.000 0.447 309 K N -0.420 119.753 120.400 -0.380 0.000 2.057 309 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 309 K C 2.412 178.998 176.600 -0.024 0.000 1.049 309 K CA 1.321 57.490 56.287 -0.197 0.000 0.931 309 K CB -0.293 32.124 32.500 -0.139 0.000 0.714 309 K HN 0.315 nan 8.250 nan 0.000 0.440 310 R N 1.391 121.863 120.500 -0.047 0.000 2.080 310 R HA -0.126 4.214 4.340 -0.000 0.000 0.236 310 R C 2.350 178.680 176.300 0.050 0.000 1.137 310 R CA 1.307 57.419 56.100 0.021 0.000 0.943 310 R CB -0.392 29.908 30.300 -0.000 0.000 0.846 310 R HN 0.172 nan 8.270 nan 0.000 0.431 311 L N -0.141 121.062 121.223 -0.033 0.000 2.042 311 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 311 L C 2.505 179.483 176.870 0.181 0.000 1.076 311 L CA 1.362 56.217 54.840 0.025 0.000 0.749 311 L CB -0.606 41.360 42.059 -0.156 0.000 0.893 311 L HN 0.260 nan 8.230 nan 0.000 0.432 312 Y N -0.105 120.215 120.300 0.033 0.000 2.145 312 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 312 Y C 2.982 179.034 175.900 0.253 0.000 1.145 312 Y CA 0.922 59.115 58.100 0.156 0.000 1.148 312 Y CB -1.095 37.482 38.460 0.195 0.000 0.981 312 Y HN 0.136 nan 8.280 nan 0.000 0.507 313 S N -0.088 115.868 115.700 0.427 0.000 2.359 313 S HA -0.225 4.245 4.470 -0.000 0.000 0.224 313 S C 1.870 176.583 174.600 0.189 0.000 1.035 313 S CA 1.612 59.984 58.200 0.286 0.000 1.018 313 S CB -0.342 63.002 63.200 0.241 0.000 0.876 313 S HN 0.517 nan 8.310 nan 0.000 0.448 314 E N 0.928 121.239 120.200 0.185 0.000 2.204 314 E HA -0.024 4.326 4.350 -0.000 0.000 0.195 314 E C 1.735 178.417 176.600 0.138 0.000 0.990 314 E CA 0.919 57.404 56.400 0.140 0.000 0.821 314 E CB -0.123 29.656 29.700 0.131 0.000 0.750 314 E HN 0.508 nan 8.360 nan 0.000 0.477 315 A N 1.052 123.990 122.820 0.197 0.000 2.307 315 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 315 A C -0.071 177.580 177.584 0.111 0.000 1.228 315 A CA -0.266 51.862 52.037 0.152 0.000 0.857 315 A CB -0.103 19.035 19.000 0.231 0.000 0.897 315 A HN 0.204 nan 8.150 nan 0.000 0.495 316 N N -0.264 118.502 118.700 0.111 0.000 2.688 316 N HA -0.191 4.549 4.740 -0.000 0.000 0.258 316 N C 0.599 176.163 175.510 0.090 0.000 1.016 316 N CA 0.941 54.037 53.050 0.076 0.000 0.747 316 N CB -1.670 36.849 38.487 0.053 0.000 0.895 316 N HN 0.571 nan 8.380 nan 0.000 0.543 317 L N -0.174 121.121 121.223 0.120 0.000 2.056 317 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 317 L C 2.490 179.479 176.870 0.200 0.000 1.078 317 L CA 1.381 56.309 54.840 0.147 0.000 0.749 317 L CB -0.265 41.873 42.059 0.132 0.000 0.901 317 L HN 0.210 nan 8.230 nan 0.000 0.433 318 Q N 0.171 120.002 119.800 0.051 0.000 2.084 318 Q HA -0.331 4.009 4.340 -0.000 0.000 0.215 318 Q C 2.264 178.347 176.000 0.139 0.000 1.020 318 Q CA 2.677 58.487 55.803 0.012 0.000 0.887 318 Q CB -0.731 27.933 28.738 -0.123 0.000 0.975 318 Q HN 0.550 nan 8.270 nan 0.000 0.413 319 A N 0.323 123.206 122.820 0.106 0.000 1.859 319 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 319 A C 1.885 179.574 177.584 0.175 0.000 1.198 319 A CA 2.242 54.346 52.037 0.112 0.000 0.629 319 A CB -1.105 17.940 19.000 0.074 0.000 0.830 319 A HN 0.508 nan 8.150 nan 0.000 0.446 320 D N -1.321 119.211 120.400 0.220 0.000 2.149 320 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 320 D C 1.513 178.096 176.300 0.472 0.000 0.990 320 D CA 1.412 55.588 54.000 0.294 0.000 0.839 320 D CB -0.378 40.567 40.800 0.241 0.000 0.948 320 D HN 0.476 nan 8.370 nan 0.000 0.460 321 F N 1.417 121.598 119.950 0.386 0.000 2.161 321 F HA -0.190 4.337 4.527 -0.000 0.000 0.300 321 F C 2.146 178.068 175.800 0.203 0.000 1.089 321 F CA 1.394 59.518 58.000 0.206 0.000 1.282 321 F CB -0.395 38.602 39.000 -0.004 0.000 1.010 321 F HN -0.035 nan 8.300 nan 0.000 0.485 322 A N 0.400 123.236 122.820 0.026 0.000 1.902 322 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 322 A C 2.471 180.016 177.584 -0.064 0.000 1.181 322 A CA 1.752 53.741 52.037 -0.080 0.000 0.623 322 A CB -1.570 17.449 19.000 0.032 0.000 0.818 322 A HN 0.519 nan 8.150 nan 0.000 0.443 323 A N -0.909 121.934 122.820 0.038 0.000 1.849 323 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 323 A C 2.111 179.723 177.584 0.047 0.000 1.202 323 A CA 1.901 53.970 52.037 0.053 0.000 0.629 323 A CB -1.232 17.831 19.000 0.105 0.000 0.834 323 A HN 0.780 nan 8.150 nan 0.000 0.447 324 Y N 0.661 120.958 120.300 -0.005 0.000 2.062 324 Y HA -0.338 4.212 4.550 -0.000 0.000 0.276 324 Y C 2.383 178.202 175.900 -0.136 0.000 1.189 324 Y CA 2.634 60.722 58.100 -0.019 0.000 1.130 324 Y CB -0.671 37.831 38.460 0.070 0.000 0.959 324 Y HN 0.577 nan 8.280 nan 0.000 0.499 325 E N -0.384 119.574 120.200 -0.404 0.000 2.070 325 E HA -0.290 4.060 4.350 -0.000 0.000 0.197 325 E C 2.263 178.664 176.600 -0.332 0.000 1.004 325 E CA 1.395 57.533 56.400 -0.437 0.000 0.805 325 E CB -0.428 29.007 29.700 -0.442 0.000 0.744 325 E HN 0.588 nan 8.360 nan 0.000 0.451 326 A N 0.580 123.270 122.820 -0.218 0.000 1.930 326 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 326 A C 1.988 179.457 177.584 -0.192 0.000 1.175 326 A CA 1.701 53.643 52.037 -0.158 0.000 0.627 326 A CB -0.468 18.478 19.000 -0.089 0.000 0.815 326 A HN 0.309 nan 8.150 nan 0.000 0.443 327 E N -0.028 120.049 120.200 -0.205 0.000 2.047 327 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 327 E C 1.810 178.217 176.600 -0.322 0.000 0.987 327 E CA 1.505 57.782 56.400 -0.205 0.000 0.799 327 E CB -0.411 29.213 29.700 -0.126 0.000 0.752 327 E HN 0.209 nan 8.360 nan 0.000 0.449 328 V N 0.060 119.682 119.914 -0.488 0.000 2.324 328 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 328 V C 2.401 178.118 176.094 -0.629 0.000 1.060 328 V CA 1.716 63.647 62.300 -0.615 0.000 1.042 328 V CB -0.530 30.797 31.823 -0.826 0.000 0.650 328 V HN 0.214 nan 8.190 nan 0.000 0.450 329 V N -0.267 119.361 119.914 -0.477 0.000 2.287 329 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 329 V C 2.544 178.419 176.094 -0.365 0.000 1.053 329 V CA 2.268 64.336 62.300 -0.388 0.000 1.027 329 V CB -0.849 30.852 31.823 -0.202 0.000 0.646 329 V HN 0.479 nan 8.190 nan 0.000 0.447 330 R N 0.039 120.371 120.500 -0.280 0.000 2.103 330 R HA -0.232 4.108 4.340 -0.000 0.000 0.234 330 R C 2.385 178.525 176.300 -0.268 0.000 1.132 330 R CA 2.224 58.189 56.100 -0.225 0.000 0.925 330 R CB -0.487 29.711 30.300 -0.169 0.000 0.842 330 R HN 0.600 nan 8.270 nan 0.000 0.430 331 E N -0.012 120.009 120.200 -0.297 0.000 2.130 331 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 331 E C 2.049 178.427 176.600 -0.371 0.000 0.998 331 E CA 1.437 57.662 56.400 -0.291 0.000 0.806 331 E CB -0.053 29.484 29.700 -0.272 0.000 0.738 331 E HN 0.116 nan 8.360 nan 0.000 0.459 332 V N 0.945 120.523 119.914 -0.560 0.000 2.270 332 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 332 V C 2.054 177.846 176.094 -0.502 0.000 1.043 332 V CA 2.001 63.873 62.300 -0.713 0.000 1.014 332 V CB -0.357 30.625 31.823 -1.403 0.000 0.645 332 V HN 0.204 nan 8.190 nan 0.000 0.447 333 E N -0.250 119.696 120.200 -0.424 0.000 2.077 333 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 333 E C 2.415 178.891 176.600 -0.207 0.000 0.989 333 E CA 1.424 57.661 56.400 -0.272 0.000 0.800 333 E CB -0.294 29.284 29.700 -0.203 0.000 0.746 333 E HN 0.511 nan 8.360 nan 0.000 0.452 334 S N 0.198 115.776 115.700 -0.203 0.000 2.359 334 S HA -0.205 4.265 4.470 -0.000 0.000 0.223 334 S C 1.901 176.414 174.600 -0.143 0.000 1.039 334 S CA 1.285 59.393 58.200 -0.154 0.000 1.042 334 S CB -0.249 62.862 63.200 -0.149 0.000 0.915 334 S HN 0.210 nan 8.310 nan 0.000 0.439 335 L N 0.554 121.670 121.223 -0.179 0.000 2.093 335 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 335 L C 2.413 179.205 176.870 -0.130 0.000 1.085 335 L CA 0.962 55.714 54.840 -0.148 0.000 0.755 335 L CB -0.435 41.521 42.059 -0.172 0.000 0.904 335 L HN 0.355 nan 8.230 nan 0.000 0.435 336 I N -0.491 119.977 120.570 -0.170 0.000 2.208 336 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 336 I C 2.584 178.646 176.117 -0.093 0.000 1.097 336 I CA 1.121 62.337 61.300 -0.141 0.000 1.363 336 I CB -0.268 37.630 38.000 -0.170 0.000 1.051 336 I HN 0.282 nan 8.210 nan 0.000 0.413 337 E N 0.523 120.667 120.200 -0.093 0.000 2.038 337 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 337 E C 2.153 178.724 176.600 -0.049 0.000 1.000 337 E CA 1.162 57.522 56.400 -0.068 0.000 0.803 337 E CB -0.471 29.187 29.700 -0.070 0.000 0.750 337 E HN 0.534 nan 8.360 nan 0.000 0.448 338 Q N 0.167 119.936 119.800 -0.052 0.000 2.234 338 Q HA -0.087 4.253 4.340 -0.000 0.000 0.206 338 Q C 2.381 178.374 176.000 -0.012 0.000 0.980 338 Q CA 0.744 56.526 55.803 -0.034 0.000 0.869 338 Q CB -0.165 28.549 28.738 -0.040 0.000 0.912 338 Q HN 0.338 nan 8.270 nan 0.000 0.436 339 L N 0.221 121.441 121.223 -0.005 0.000 2.418 339 L HA -0.064 4.276 4.340 -0.000 0.000 0.218 339 L C 1.989 178.883 176.870 0.041 0.000 1.125 339 L CA 0.524 55.391 54.840 0.044 0.000 0.835 339 L CB -0.043 42.066 42.059 0.083 0.000 0.953 339 L HN 0.049 nan 8.230 nan 0.000 0.454 340 K N -0.437 119.965 120.400 0.003 0.000 2.439 340 K HA -0.039 4.281 4.320 -0.000 0.000 0.197 340 K C 1.912 178.514 176.600 0.003 0.000 1.041 340 K CA 0.537 56.822 56.287 -0.003 0.000 0.970 340 K CB 0.068 32.554 32.500 -0.023 0.000 0.773 340 K HN 0.158 nan 8.250 nan 0.000 0.479 341 V N 2.391 122.308 119.914 0.005 0.000 2.223 341 V HA -0.261 3.859 4.120 -0.000 0.000 0.244 341 V C 2.139 178.241 176.094 0.013 0.000 1.045 341 V CA 1.748 64.050 62.300 0.004 0.000 1.000 341 V CB -0.292 31.530 31.823 -0.001 0.000 0.635 341 V HN 0.312 nan 8.190 nan 0.000 0.445 342 K N 0.802 121.216 120.400 0.023 0.000 2.211 342 K HA 0.095 4.415 4.320 -0.000 0.000 0.201 342 K C 0.851 177.480 176.600 0.049 0.000 1.052 342 K CA 1.113 57.419 56.287 0.030 0.000 0.973 342 K CB 0.048 32.564 32.500 0.027 0.000 0.766 342 K HN 0.592 nan 8.250 nan 0.000 0.466 343 S N 1.131 116.870 115.700 0.065 0.000 2.216 343 S HA 0.307 4.777 4.470 -0.000 0.000 0.156 343 S C -2.544 172.095 174.600 0.065 0.000 1.665 343 S CA -1.197 57.060 58.200 0.095 0.000 1.262 343 S CB 1.663 64.968 63.200 0.174 0.000 1.207 343 S HN -0.191 nan 8.310 nan 0.000 0.427 344 P HA -0.117 nan 4.420 nan 0.000 0.215 344 P C 1.723 178.988 177.300 -0.058 0.000 1.153 344 P CA 1.282 64.368 63.100 -0.023 0.000 0.853 344 P CB 0.056 31.737 31.700 -0.033 0.000 0.788 345 T N -2.034 112.457 114.554 -0.104 0.000 2.857 345 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 345 T C 1.476 176.062 174.700 -0.190 0.000 1.048 345 T CA 0.725 62.711 62.100 -0.190 0.000 1.139 345 T CB -0.824 67.859 68.868 -0.308 0.000 0.874 345 T HN -0.047 nan 8.240 nan 0.000 0.455 346 F N 1.643 121.427 119.950 -0.278 0.000 2.146 346 F HA 0.076 4.603 4.527 -0.000 0.000 0.298 346 F C 2.369 178.119 175.800 -0.084 0.000 1.096 346 F CA 1.146 59.060 58.000 -0.143 0.000 1.275 346 F CB -0.462 38.553 39.000 0.026 0.000 1.008 346 F HN 0.182 nan 8.300 nan 0.000 0.480 347 A N 0.072 122.849 122.820 -0.072 0.000 1.986 347 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 347 A C 1.989 179.447 177.584 -0.209 0.000 1.171 347 A CA 2.053 53.995 52.037 -0.159 0.000 0.640 347 A CB -0.933 18.035 19.000 -0.054 0.000 0.811 347 A HN 0.568 nan 8.150 nan 0.000 0.451 348 E N 0.283 120.377 120.200 -0.176 0.000 2.047 348 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 348 E C 2.084 178.567 176.600 -0.194 0.000 0.987 348 E CA 1.692 58.000 56.400 -0.154 0.000 0.799 348 E CB -0.510 29.117 29.700 -0.121 0.000 0.752 348 E HN 0.430 nan 8.360 nan 0.000 0.449 349 S N -0.216 115.329 115.700 -0.257 0.000 2.368 349 S HA -0.214 4.256 4.470 -0.000 0.000 0.226 349 S C 2.007 176.428 174.600 -0.298 0.000 1.044 349 S CA 1.618 59.654 58.200 -0.274 0.000 1.062 349 S CB -0.620 62.387 63.200 -0.321 0.000 0.931 349 S HN 0.243 nan 8.310 nan 0.000 0.440 350 V N 1.865 121.513 119.914 -0.443 0.000 2.392 350 V HA -0.218 3.902 4.120 -0.000 0.000 0.249 350 V C 2.563 178.571 176.094 -0.142 0.000 1.059 350 V CA 1.690 63.792 62.300 -0.331 0.000 1.051 350 V CB -1.313 30.268 31.823 -0.403 0.000 0.658 350 V HN 0.562 nan 8.190 nan 0.000 0.455 351 A N -0.129 122.614 122.820 -0.128 0.000 1.898 351 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 351 A C 2.401 179.990 177.584 0.008 0.000 1.181 351 A CA 1.813 53.840 52.037 -0.017 0.000 0.620 351 A CB -0.624 18.350 19.000 -0.044 0.000 0.819 351 A HN 0.320 nan 8.150 nan 0.000 0.442 352 V N -0.347 119.526 119.914 -0.068 0.000 2.233 352 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 352 V C 2.553 178.584 176.094 -0.106 0.000 1.050 352 V CA 2.163 64.408 62.300 -0.091 0.000 1.010 352 V CB -0.997 30.758 31.823 -0.113 0.000 0.637 352 V HN 0.352 nan 8.190 nan 0.000 0.444 353 V N -0.513 119.343 119.914 -0.097 0.000 2.324 353 V HA -0.332 3.788 4.120 -0.000 0.000 0.250 353 V C 2.096 178.191 176.094 0.001 0.000 1.060 353 V CA 2.612 64.861 62.300 -0.086 0.000 1.042 353 V CB -0.671 31.139 31.823 -0.020 0.000 0.650 353 V HN 0.814 nan 8.190 nan 0.000 0.450 354 W N 0.720 121.931 121.300 -0.148 0.000 2.333 354 W HA -0.213 4.447 4.660 -0.000 0.000 0.316 354 W C 2.388 178.872 176.519 -0.059 0.000 1.215 354 W CA 1.999 59.263 57.345 -0.134 0.000 1.278 354 W CB -0.099 29.244 29.460 -0.195 0.000 1.154 354 W HN 0.311 nan 8.180 nan 0.000 0.486 355 E N 0.518 120.555 120.200 -0.271 0.000 2.077 355 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 355 E C 2.195 178.621 176.600 -0.290 0.000 0.989 355 E CA 1.570 57.769 56.400 -0.336 0.000 0.800 355 E CB -0.189 29.418 29.700 -0.154 0.000 0.746 355 E HN 0.250 nan 8.360 nan 0.000 0.452 356 K N -0.383 119.847 120.400 -0.283 0.000 2.034 356 K HA -0.180 4.140 4.320 -0.000 0.000 0.214 356 K C 2.188 178.650 176.600 -0.229 0.000 1.051 356 K CA 2.245 58.311 56.287 -0.367 0.000 0.931 356 K CB -0.203 31.828 32.500 -0.782 0.000 0.715 356 K HN 0.143 nan 8.250 nan 0.000 0.446 357 T N -0.425 114.024 114.554 -0.175 0.000 2.777 357 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 357 T C 1.654 176.417 174.700 0.105 0.000 1.040 357 T CA 1.491 63.705 62.100 0.190 0.000 1.141 357 T CB -0.466 68.626 68.868 0.374 0.000 0.868 357 T HN 0.329 nan 8.240 nan 0.000 0.444 358 H N 2.850 121.633 119.070 -0.478 0.000 2.319 358 H HA -0.054 4.502 4.556 -0.000 0.000 0.297 358 H C 1.725 176.937 175.328 -0.193 0.000 1.097 358 H CA 1.711 57.380 56.048 -0.631 0.000 1.285 358 H CB -0.046 28.949 29.762 -1.278 0.000 1.368 358 H HN 0.464 nan 8.280 nan 0.000 0.495 359 K N 0.740 120.977 120.400 -0.272 0.000 2.455 359 K HA 0.114 4.434 4.320 -0.000 0.000 0.206 359 K C 0.237 176.800 176.600 -0.063 0.000 1.027 359 K CA -0.506 55.631 56.287 -0.249 0.000 1.113 359 K CB 0.600 32.912 32.500 -0.313 0.000 0.850 359 K HN 0.261 nan 8.250 nan 0.000 0.503 360 R N 1.070 121.599 120.500 0.049 0.000 2.827 360 R HA 0.098 4.438 4.340 -0.000 0.000 0.269 360 R C -0.265 176.056 176.300 0.035 0.000 1.048 360 R CA -0.045 56.127 56.100 0.121 0.000 1.173 360 R CB 0.299 30.773 30.300 0.291 0.000 1.070 360 R HN 0.000 nan 8.270 nan 0.000 0.498 361 K N 0.087 120.497 120.400 0.016 0.000 2.603 361 K HA 0.143 4.463 4.320 -0.000 0.000 0.195 361 K C -0.873 175.706 176.600 -0.035 0.000 1.213 361 K CA -0.429 55.845 56.287 -0.021 0.000 1.084 361 K CB 0.649 33.140 32.500 -0.014 0.000 0.981 361 K HN 0.516 nan 8.250 nan 0.000 0.577 362 K N 0.000 120.377 120.400 -0.038 0.000 2.780 362 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 362 K CA 0.000 56.246 56.287 -0.069 0.000 0.838 362 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543