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 3od1_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKPFXFEKPF GXRDTLPEWY KTKKNICDQX TEEINLWGYD XIETPTLEYY DATA SEQUENCE ETVGVVSAIL DQQLFKLLDQ QGNTLVLRPD XTAPIARLVA SSLKDRAYPL DATA SEQUENCE RLAYQSNVYR AQQNXXXKPA EFEQLGVELI GDGTASADGE VIALXIAALK DATA SEQUENCE RAGLSEFKVA IGHVGYVNAL LXDVVGNEQR ADRLRRFLYE KNYVGYREHV DATA SEQUENCE KSLNLSTIDK SRLXNLLSLR GGRAAIEEAR GLIQTEKGKT ALAEXTKLYE DATA SEQUENCE VLESYGASEY VKFDLTLVLH XSYYTGVVFE GYGNRLGVPL CSGGRYDELL DATA SEQUENCE SKFHRPAQAT GFGVRIDLLV EALNXXXXXN GHEQTCILFS NERRFEAIEL DATA SEQUENCE ARKKRANGEA VVLQDLAGVT DVDAXSSNYQ DVIYCIG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.625 174.600 0.042 0.000 1.055 2 S CA 0.000 58.222 58.200 0.037 0.000 1.107 2 S CB 0.000 63.237 63.200 0.061 0.000 0.593 3 K N 1.506 121.940 120.400 0.056 0.000 2.436 3 K HA 0.314 4.634 4.320 0.001 0.000 0.275 3 K C -2.396 174.262 176.600 0.096 0.000 0.999 3 K CA -1.008 55.312 56.287 0.055 0.000 0.980 3 K CB -0.362 32.164 32.500 0.044 0.000 0.919 3 K HN 0.251 nan 8.250 nan 0.000 0.484 4 P HA -0.010 nan 4.420 nan 0.000 0.269 4 P C -0.390 177.013 177.300 0.172 0.000 1.217 4 P CA -0.076 63.047 63.100 0.038 0.000 0.783 4 P CB 0.327 32.009 31.700 -0.031 0.000 0.898 8 E N 4.195 124.066 120.200 -0.548 0.000 2.360 8 E HA 0.275 4.626 4.350 0.001 0.000 0.269 8 E C -0.611 175.928 176.600 -0.101 0.000 1.022 8 E CA -0.062 56.119 56.400 -0.365 0.000 0.887 8 E CB 1.010 30.454 29.700 -0.427 0.000 0.990 8 E HN 0.319 nan 8.360 nan 0.000 0.426 9 K N 3.147 123.530 120.400 -0.027 0.000 2.156 9 K HA 0.367 4.688 4.320 0.001 0.000 0.254 9 K C -2.288 174.326 176.600 0.024 0.000 0.950 9 K CA -1.956 54.334 56.287 0.005 0.000 0.849 9 K CB 0.896 33.404 32.500 0.013 0.000 1.100 9 K HN 0.283 nan 8.250 nan 0.000 0.434 10 P HA -0.095 nan 4.420 nan 0.000 0.265 10 P C -0.575 176.805 177.300 0.133 0.000 1.187 10 P CA -0.091 63.069 63.100 0.099 0.000 0.766 10 P CB 0.221 31.984 31.700 0.105 0.000 0.820 11 F N 2.476 122.448 119.950 0.037 0.000 2.623 11 F HA 0.301 4.829 4.527 0.001 0.000 0.383 11 F C 1.228 177.069 175.800 0.069 0.000 1.077 11 F CA 1.870 59.892 58.000 0.037 0.000 1.268 11 F CB -0.372 38.641 39.000 0.021 0.000 1.053 11 F HN 0.732 nan 8.300 nan 0.000 0.571 15 D N 0.944 121.303 120.400 -0.069 0.000 2.329 15 D HA 0.251 4.891 4.640 0.001 0.000 0.246 15 D C -0.271 175.981 176.300 -0.081 0.000 1.111 15 D CA 0.296 54.269 54.000 -0.045 0.000 0.941 15 D CB 1.416 42.204 40.800 -0.020 0.000 1.169 15 D HN 0.298 nan 8.370 nan 0.000 0.441 16 T N 1.635 116.181 114.554 -0.014 0.000 2.842 16 T HA 0.354 4.704 4.350 0.001 0.000 0.308 16 T C 0.552 175.323 174.700 0.120 0.000 1.041 16 T CA -0.591 61.531 62.100 0.036 0.000 0.964 16 T CB 0.337 69.319 68.868 0.190 0.000 0.972 16 T HN 0.070 nan 8.240 nan 0.000 0.460 17 L N 4.162 125.447 121.223 0.102 0.000 2.472 17 L HA 0.220 4.560 4.340 0.001 0.000 0.260 17 L C -1.097 175.891 176.870 0.197 0.000 1.209 17 L CA -1.978 52.933 54.840 0.117 0.000 0.817 17 L CB 0.304 42.415 42.059 0.086 0.000 1.106 17 L HN 0.312 nan 8.230 nan 0.000 0.479 18 P HA -0.163 nan 4.420 nan 0.000 0.215 18 P C 0.883 178.296 177.300 0.188 0.000 1.157 18 P CA 1.212 64.386 63.100 0.123 0.000 0.868 18 P CB 0.234 31.962 31.700 0.047 0.000 0.788 19 E N -1.630 118.673 120.200 0.172 0.000 2.047 19 E HA -0.169 4.181 4.350 0.001 0.000 0.191 19 E C 1.877 178.584 176.600 0.177 0.000 0.987 19 E CA 0.946 57.436 56.400 0.151 0.000 0.799 19 E CB -1.322 28.452 29.700 0.123 0.000 0.752 19 E HN 0.314 nan 8.360 nan 0.000 0.449 20 W N 0.231 121.570 121.300 0.064 0.000 2.363 20 W HA -0.226 4.434 4.660 0.000 0.000 0.296 20 W C 2.130 178.680 176.519 0.051 0.000 1.212 20 W CA 1.574 58.946 57.345 0.043 0.000 1.260 20 W CB -0.341 29.142 29.460 0.037 0.000 1.131 20 W HN 0.157 nan 8.180 nan 0.000 0.530 21 Y N 1.343 121.823 120.300 0.301 0.000 2.128 21 Y HA -0.299 4.252 4.550 0.001 0.000 0.284 21 Y C 2.362 178.272 175.900 0.017 0.000 1.154 21 Y CA 2.676 60.887 58.100 0.186 0.000 1.149 21 Y CB -0.477 38.070 38.460 0.146 0.000 0.976 21 Y HN -0.171 nan 8.280 nan 0.000 0.505 22 K N -0.856 119.670 120.400 0.210 0.000 2.057 22 K HA -0.152 4.169 4.320 0.001 0.000 0.207 22 K C 1.989 178.527 176.600 -0.104 0.000 1.049 22 K CA 1.925 58.265 56.287 0.088 0.000 0.931 22 K CB -0.443 32.113 32.500 0.094 0.000 0.714 22 K HN 0.303 nan 8.250 nan 0.000 0.440 23 T N 1.651 116.098 114.554 -0.178 0.000 2.708 23 T HA -0.173 4.177 4.350 0.001 0.000 0.266 23 T C 1.837 176.297 174.700 -0.399 0.000 1.037 23 T CA 1.347 63.276 62.100 -0.285 0.000 1.146 23 T CB -0.072 68.578 68.868 -0.363 0.000 0.865 23 T HN 0.264 nan 8.240 nan 0.000 0.435 24 K N 1.402 121.452 120.400 -0.585 0.000 2.057 24 K HA -0.127 4.193 4.320 0.001 0.000 0.206 24 K C 2.352 178.711 176.600 -0.401 0.000 1.050 24 K CA 1.427 57.354 56.287 -0.600 0.000 0.935 24 K CB -0.199 31.841 32.500 -0.767 0.000 0.715 24 K HN 0.257 nan 8.250 nan 0.000 0.439 25 K N 0.856 121.003 120.400 -0.422 0.000 2.026 25 K HA -0.221 4.100 4.320 0.001 0.000 0.208 25 K C 2.006 178.493 176.600 -0.188 0.000 1.048 25 K CA 1.944 58.038 56.287 -0.321 0.000 0.929 25 K CB -0.268 32.048 32.500 -0.307 0.000 0.713 25 K HN 0.132 nan 8.250 nan 0.000 0.439 26 N N 0.896 119.499 118.700 -0.162 0.000 2.069 26 N HA -0.180 4.560 4.740 0.001 0.000 0.191 26 N C 1.727 177.161 175.510 -0.128 0.000 1.031 26 N CA 1.839 54.819 53.050 -0.116 0.000 0.852 26 N CB -0.170 38.256 38.487 -0.100 0.000 1.018 26 N HN 0.265 nan 8.380 nan 0.000 0.423 27 I N -0.157 120.311 120.570 -0.170 0.000 2.127 27 I HA -0.372 3.798 4.170 0.001 0.000 0.241 27 I C 2.172 178.201 176.117 -0.148 0.000 1.075 27 I CA 1.078 62.278 61.300 -0.166 0.000 1.334 27 I CB -0.428 37.448 38.000 -0.208 0.000 1.040 27 I HN 0.342 nan 8.210 nan 0.000 0.405 28 C N 0.505 119.711 119.300 -0.156 0.000 2.429 28 C HA -0.157 4.303 4.460 0.001 0.000 0.277 28 C C 2.418 177.347 174.990 -0.101 0.000 1.262 28 C CA 0.665 59.606 59.018 -0.128 0.000 1.733 28 C CB -1.094 26.569 27.740 -0.128 0.000 2.010 28 C HN 0.523 nan 8.230 nan 0.000 0.483 29 D N 0.112 120.457 120.400 -0.091 0.000 2.144 29 D HA -0.053 4.587 4.640 0.001 0.000 0.199 29 D C 1.566 177.834 176.300 -0.054 0.000 0.984 29 D CA 0.957 54.920 54.000 -0.060 0.000 0.834 29 D CB -0.383 40.389 40.800 -0.048 0.000 0.955 29 D HN 0.524 nan 8.370 nan 0.000 0.465 33 E N 1.282 121.475 120.200 -0.011 0.000 2.077 33 E HA -0.126 4.224 4.350 0.001 0.000 0.193 33 E C 1.958 178.593 176.600 0.057 0.000 0.989 33 E CA 1.565 57.979 56.400 0.023 0.000 0.800 33 E CB -0.021 29.689 29.700 0.016 0.000 0.746 33 E HN 0.550 nan 8.360 nan 0.000 0.452 34 E N 0.897 121.118 120.200 0.035 0.000 2.051 34 E HA -0.165 4.185 4.350 0.001 0.000 0.192 34 E C 1.851 178.509 176.600 0.097 0.000 0.991 34 E CA 1.084 57.534 56.400 0.083 0.000 0.799 34 E CB -0.218 29.471 29.700 -0.018 0.000 0.748 34 E HN 0.239 nan 8.360 nan 0.000 0.449 35 I N 0.902 121.448 120.570 -0.040 0.000 2.248 35 I HA -0.315 3.855 4.170 0.001 0.000 0.248 35 I C 2.445 178.660 176.117 0.163 0.000 1.107 35 I CA 1.263 62.524 61.300 -0.065 0.000 1.373 35 I CB -0.391 37.514 38.000 -0.158 0.000 1.055 35 I HN 0.259 nan 8.210 nan 0.000 0.418 36 N N 0.743 119.531 118.700 0.147 0.000 2.270 36 N HA -0.097 4.643 4.740 0.001 0.000 0.181 36 N C 1.948 177.590 175.510 0.220 0.000 1.016 36 N CA 0.910 54.063 53.050 0.172 0.000 0.870 36 N CB 0.081 38.630 38.487 0.104 0.000 0.979 36 N HN 0.322 nan 8.380 nan 0.000 0.431 37 L N -0.620 120.758 121.223 0.258 0.000 2.353 37 L HA -0.113 4.228 4.340 0.001 0.000 0.220 37 L C 0.926 177.976 176.870 0.300 0.000 1.133 37 L CA 0.713 55.705 54.840 0.253 0.000 0.798 37 L CB -0.222 41.988 42.059 0.251 0.000 0.922 37 L HN 0.287 nan 8.230 nan 0.000 0.445 38 W N -0.506 120.882 121.300 0.147 0.000 3.239 38 W HA 0.357 5.017 4.660 0.000 0.000 0.348 38 W C 1.492 178.144 176.519 0.222 0.000 1.183 38 W CA 0.322 57.794 57.345 0.211 0.000 1.819 38 W CB -0.142 29.486 29.460 0.280 0.000 1.091 38 W HN 0.170 nan 8.180 nan 0.000 0.629 39 G N -0.747 108.253 108.800 0.333 0.000 2.141 39 G HA2 -0.312 3.648 3.960 0.001 0.000 0.242 39 G HA3 -0.312 3.648 3.960 0.001 0.000 0.242 39 G C -0.177 174.753 174.900 0.050 0.000 0.982 39 G CA -0.514 44.667 45.100 0.135 0.000 0.662 39 G HN 0.251 nan 8.290 nan 0.000 0.527 40 Y N 1.275 121.643 120.300 0.114 0.000 2.299 40 Y HA 0.520 5.070 4.550 0.001 0.000 0.326 40 Y C 0.846 176.774 175.900 0.047 0.000 1.164 40 Y CA -0.413 57.727 58.100 0.067 0.000 1.234 40 Y CB 0.897 39.376 38.460 0.032 0.000 1.219 40 Y HN 0.088 nan 8.280 nan 0.000 0.497 44 E N 0.058 120.279 120.200 0.035 0.000 2.343 44 E HA 0.780 5.131 4.350 0.001 0.000 0.270 44 E C -1.284 175.316 176.600 0.000 0.000 0.895 44 E CA -0.941 55.473 56.400 0.024 0.000 0.767 44 E CB 2.627 32.342 29.700 0.024 0.000 1.248 44 E HN 0.876 nan 8.360 nan 0.000 0.440 45 T N -1.417 113.128 114.554 -0.016 0.000 2.888 45 T HA 0.659 5.009 4.350 0.001 0.000 0.288 45 T C -2.570 172.114 174.700 -0.028 0.000 1.063 45 T CA -1.908 60.174 62.100 -0.031 0.000 1.010 45 T CB 1.161 69.995 68.868 -0.057 0.000 1.214 45 T HN 0.096 nan 8.240 nan 0.000 0.533 46 P HA 0.380 nan 4.420 nan 0.000 0.274 46 P C 0.745 178.019 177.300 -0.043 0.000 1.246 46 P CA -0.521 62.554 63.100 -0.041 0.000 0.795 46 P CB 0.205 31.871 31.700 -0.057 0.000 1.006 47 T N -0.410 114.112 114.554 -0.054 0.000 2.867 47 T HA 0.035 4.385 4.350 0.001 0.000 0.268 47 T C 0.700 175.317 174.700 -0.137 0.000 1.057 47 T CA 1.000 63.056 62.100 -0.073 0.000 1.136 47 T CB -0.335 68.468 68.868 -0.108 0.000 0.874 47 T HN 0.180 nan 8.240 nan 0.000 0.466 48 L N 1.633 122.776 121.223 -0.134 0.000 2.322 48 L HA 0.468 4.809 4.340 0.001 0.000 0.281 48 L C -0.153 176.635 176.870 -0.137 0.000 1.014 48 L CA -0.705 54.045 54.840 -0.151 0.000 0.815 48 L CB 1.725 43.682 42.059 -0.170 0.000 1.247 48 L HN 0.009 nan 8.230 nan 0.000 0.421 49 E N 1.478 121.616 120.200 -0.102 0.000 2.320 49 E HA 0.352 4.703 4.350 0.001 0.000 0.264 49 E C -1.373 175.192 176.600 -0.059 0.000 0.923 49 E CA -0.922 55.433 56.400 -0.076 0.000 0.796 49 E CB 2.171 31.882 29.700 0.018 0.000 1.262 49 E HN 0.226 nan 8.360 nan 0.000 0.428 50 Y N 0.925 121.262 120.300 0.063 0.000 2.511 50 Y HA -0.114 4.436 4.550 0.001 0.000 0.332 50 Y C 1.369 177.335 175.900 0.110 0.000 1.177 50 Y CA 0.381 58.529 58.100 0.081 0.000 1.422 50 Y CB 0.111 38.605 38.460 0.057 0.000 1.271 50 Y HN 0.630 nan 8.280 nan 0.000 0.550 51 Y N 1.693 122.114 120.300 0.202 0.000 2.145 51 Y HA -0.194 4.356 4.550 0.001 0.000 0.286 51 Y C 1.820 177.777 175.900 0.095 0.000 1.145 51 Y CA 1.930 60.100 58.100 0.118 0.000 1.148 51 Y CB 0.135 38.649 38.460 0.090 0.000 0.981 51 Y HN 0.601 nan 8.280 nan 0.000 0.507 52 E N -0.200 119.942 120.200 -0.096 0.000 2.268 52 E HA -0.103 4.248 4.350 0.001 0.000 0.195 52 E C 1.916 178.392 176.600 -0.208 0.000 0.995 52 E CA 1.447 57.688 56.400 -0.265 0.000 0.836 52 E CB -0.323 29.317 29.700 -0.101 0.000 0.763 52 E HN 0.747 nan 8.360 nan 0.000 0.491 53 T N -2.489 112.016 114.554 -0.082 0.000 3.535 53 T HA 0.058 4.408 4.350 0.001 0.000 0.223 53 T C 2.093 176.774 174.700 -0.031 0.000 0.933 53 T CA 0.471 62.532 62.100 -0.066 0.000 1.445 53 T CB -0.737 68.152 68.868 0.034 0.000 1.286 53 T HN -0.097 nan 8.240 nan 0.000 0.436 54 V N 2.315 122.296 119.914 0.112 0.000 2.343 54 V HA 0.044 4.164 4.120 0.001 0.000 0.247 54 V C 3.108 179.249 176.094 0.078 0.000 1.051 54 V CA 2.075 64.475 62.300 0.166 0.000 1.036 54 V CB -1.632 30.300 31.823 0.181 0.000 0.654 54 V HN 0.790 nan 8.190 nan 0.000 0.451 55 G N 0.846 109.680 108.800 0.057 0.000 2.491 55 G HA2 -0.272 3.688 3.960 0.001 0.000 0.218 55 G HA3 -0.272 3.688 3.960 0.001 0.000 0.218 55 G C 1.752 176.637 174.900 -0.024 0.000 1.180 55 G CA 1.901 47.045 45.100 0.074 0.000 0.774 55 G HN 0.597 nan 8.290 nan 0.000 0.562 56 V N 0.203 119.994 119.914 -0.205 0.000 2.427 56 V HA -0.103 4.017 4.120 0.001 0.000 0.248 56 V C 2.778 178.830 176.094 -0.070 0.000 1.051 56 V CA 1.889 64.076 62.300 -0.188 0.000 1.048 56 V CB -0.897 30.746 31.823 -0.299 0.000 0.666 56 V HN 0.497 nan 8.190 nan 0.000 0.456 57 V N -1.270 118.614 119.914 -0.050 0.000 3.623 57 V HA 0.203 4.323 4.120 0.001 0.000 0.271 57 V C 1.354 177.497 176.094 0.081 0.000 1.248 57 V CA 0.577 62.879 62.300 0.002 0.000 1.156 57 V CB -0.840 30.957 31.823 -0.042 0.000 0.870 57 V HN 0.494 nan 8.190 nan 0.000 0.453 58 S N 0.640 116.366 115.700 0.044 0.000 2.573 58 S HA 0.508 4.979 4.470 0.001 0.000 0.277 58 S C 1.516 176.042 174.600 -0.124 0.000 1.346 58 S CA 0.213 58.405 58.200 -0.014 0.000 1.034 58 S CB 1.312 64.506 63.200 -0.010 0.000 0.879 58 S HN 0.888 nan 8.310 nan 0.000 0.528 59 A N 4.618 127.150 122.820 -0.480 0.000 2.066 59 A HA 0.162 4.482 4.320 0.001 0.000 0.218 59 A C 0.868 178.360 177.584 -0.154 0.000 1.157 59 A CA 0.412 51.951 52.037 -0.831 0.000 0.670 59 A CB -0.442 17.475 19.000 -1.804 0.000 0.804 59 A HN 0.736 nan 8.150 nan 0.000 0.453 60 I N 1.335 121.851 120.570 -0.091 0.000 2.556 60 I HA 0.078 4.249 4.170 0.001 0.000 0.284 60 I C 0.146 176.306 176.117 0.072 0.000 1.114 60 I CA -0.849 60.467 61.300 0.027 0.000 1.418 60 I CB -0.238 37.782 38.000 0.035 0.000 1.394 60 I HN 0.002 nan 8.210 nan 0.000 0.552 61 L N 5.588 126.859 121.223 0.079 0.000 2.461 61 L HA -0.013 4.327 4.340 0.001 0.000 0.272 61 L C 1.580 178.498 176.870 0.081 0.000 1.197 61 L CA 0.588 55.469 54.840 0.068 0.000 0.836 61 L CB -0.470 41.614 42.059 0.041 0.000 1.105 61 L HN 0.592 nan 8.230 nan 0.000 0.477 62 D N 0.540 120.992 120.400 0.088 0.000 2.133 62 D HA -0.254 4.387 4.640 0.001 0.000 0.195 62 D C 1.784 178.129 176.300 0.076 0.000 0.997 62 D CA 1.640 55.711 54.000 0.119 0.000 0.840 62 D CB 0.230 41.108 40.800 0.131 0.000 0.947 62 D HN 0.679 nan 8.370 nan 0.000 0.452 63 Q N -0.847 118.981 119.800 0.048 0.000 2.291 63 Q HA -0.125 4.216 4.340 0.001 0.000 0.205 63 Q C 1.391 177.407 176.000 0.027 0.000 0.970 63 Q CA 0.761 56.578 55.803 0.022 0.000 0.876 63 Q CB 0.200 28.948 28.738 0.017 0.000 0.935 63 Q HN 0.288 nan 8.270 nan 0.000 0.455 64 Q N -0.233 119.600 119.800 0.055 0.000 2.360 64 Q HA 0.157 4.498 4.340 0.001 0.000 0.202 64 Q C -0.123 175.934 176.000 0.095 0.000 0.915 64 Q CA 0.135 55.983 55.803 0.075 0.000 0.943 64 Q CB 0.454 29.246 28.738 0.090 0.000 1.064 64 Q HN 0.373 nan 8.270 nan 0.000 0.511 65 L N 0.659 121.934 121.223 0.087 0.000 2.380 65 L HA 0.172 4.513 4.340 0.001 0.000 0.273 65 L C 0.140 177.075 176.870 0.108 0.000 1.138 65 L CA -0.548 54.364 54.840 0.121 0.000 0.832 65 L CB 0.175 42.319 42.059 0.142 0.000 1.124 65 L HN -0.037 nan 8.230 nan 0.000 0.454 66 F N 4.259 124.229 119.950 0.033 0.000 2.464 66 F HA 0.233 4.760 4.527 0.001 0.000 0.353 66 F C 0.340 176.118 175.800 -0.038 0.000 1.191 66 F CA -0.555 57.447 58.000 0.002 0.000 1.147 66 F CB -0.105 38.901 39.000 0.010 0.000 1.294 66 F HN 0.325 nan 8.300 nan 0.000 0.583 67 K N 6.498 126.914 120.400 0.027 0.000 2.098 67 K HA 0.743 5.064 4.320 0.001 0.000 0.261 67 K C -1.078 175.551 176.600 0.048 0.000 0.987 67 K CA -0.774 55.513 56.287 -0.001 0.000 0.916 67 K CB 1.577 33.961 32.500 -0.194 0.000 1.039 67 K HN 0.646 nan 8.250 nan 0.000 0.455 68 L N -1.238 120.020 121.223 0.059 0.000 2.540 68 L HA 0.542 4.882 4.340 0.001 0.000 0.256 68 L C -1.353 175.528 176.870 0.019 0.000 1.001 68 L CA -1.256 53.616 54.840 0.054 0.000 0.843 68 L CB 1.035 43.166 42.059 0.120 0.000 1.436 68 L HN 0.380 nan 8.230 nan 0.000 0.410 69 L N 1.956 123.185 121.223 0.010 0.000 2.312 69 L HA 0.440 4.780 4.340 0.001 0.000 0.281 69 L C -0.222 176.658 176.870 0.017 0.000 1.070 69 L CA -0.567 54.281 54.840 0.014 0.000 0.805 69 L CB 1.177 43.240 42.059 0.005 0.000 1.174 69 L HN 0.820 nan 8.230 nan 0.000 0.434 70 D N 1.618 122.034 120.400 0.026 0.000 2.447 70 D HA 0.015 4.656 4.640 0.001 0.000 0.265 70 D C 0.445 176.757 176.300 0.019 0.000 1.250 70 D CA -0.416 53.594 54.000 0.017 0.000 1.046 70 D CB 0.575 41.388 40.800 0.021 0.000 1.095 70 D HN 0.295 nan 8.370 nan 0.000 0.555 71 Q N -1.157 118.652 119.800 0.015 0.000 2.444 71 Q HA -0.003 4.338 4.340 0.001 0.000 0.206 71 Q C 0.930 176.942 176.000 0.020 0.000 0.948 71 Q CA 0.658 56.469 55.803 0.013 0.000 0.946 71 Q CB 0.087 28.830 28.738 0.008 0.000 1.027 71 Q HN 0.529 nan 8.270 nan 0.000 0.513 72 Q N -1.046 118.773 119.800 0.031 0.000 2.282 72 Q HA 0.193 4.533 4.340 0.001 0.000 0.206 72 Q C 0.871 176.893 176.000 0.037 0.000 0.878 72 Q CA 0.598 56.422 55.803 0.036 0.000 0.944 72 Q CB 1.037 29.806 28.738 0.051 0.000 1.100 72 Q HN 0.445 nan 8.270 nan 0.000 0.509 73 G N 1.731 110.552 108.800 0.035 0.000 2.176 73 G HA2 -0.213 3.747 3.960 0.001 0.000 0.253 73 G HA3 -0.213 3.747 3.960 0.001 0.000 0.253 73 G C 0.107 175.037 174.900 0.050 0.000 0.979 73 G CA -0.063 45.056 45.100 0.033 0.000 0.641 73 G HN 0.288 nan 8.290 nan 0.000 0.530 74 N N 0.911 119.657 118.700 0.078 0.000 2.482 74 N HA 0.367 5.107 4.740 0.001 0.000 0.260 74 N C 0.051 175.633 175.510 0.120 0.000 1.236 74 N CA 0.575 53.698 53.050 0.122 0.000 0.938 74 N CB 0.672 39.285 38.487 0.210 0.000 1.128 74 N HN 0.162 nan 8.380 nan 0.000 0.448 75 T N 2.130 116.773 114.554 0.148 0.000 2.743 75 T HA 0.422 4.772 4.350 0.001 0.000 0.293 75 T C 0.563 175.382 174.700 0.198 0.000 0.945 75 T CA -0.458 61.712 62.100 0.117 0.000 1.030 75 T CB 0.353 69.252 68.868 0.053 0.000 0.912 75 T HN 0.147 nan 8.240 nan 0.000 0.483 76 L N 2.948 124.238 121.223 0.113 0.000 2.313 76 L HA 0.844 5.184 4.340 0.001 0.000 0.268 76 L C 0.045 176.972 176.870 0.095 0.000 1.010 76 L CA -1.441 53.454 54.840 0.091 0.000 0.814 76 L CB 1.574 43.619 42.059 -0.023 0.000 1.304 76 L HN 0.401 nan 8.230 nan 0.000 0.441 77 V N -0.706 119.263 119.914 0.093 0.000 2.769 77 V HA 0.504 4.624 4.120 0.001 0.000 0.312 77 V C -0.320 175.765 176.094 -0.016 0.000 1.061 77 V CA -0.939 61.418 62.300 0.095 0.000 0.931 77 V CB 1.834 33.754 31.823 0.162 0.000 1.010 77 V HN 0.541 nan 8.190 nan 0.000 0.433 78 L N 4.250 125.421 121.223 -0.086 0.000 2.410 78 L HA 0.402 4.743 4.340 0.001 0.000 0.273 78 L C 1.131 177.969 176.870 -0.053 0.000 1.144 78 L CA -0.446 54.201 54.840 -0.323 0.000 0.863 78 L CB 0.593 42.140 42.059 -0.853 0.000 1.140 78 L HN 0.916 nan 8.230 nan 0.000 0.463 79 R N 4.496 124.999 120.500 0.005 0.000 2.485 79 R HA -0.000 4.340 4.340 0.001 0.000 0.304 79 R C -2.019 174.340 176.300 0.098 0.000 0.934 79 R CA -0.809 55.327 56.100 0.061 0.000 1.102 79 R CB -0.129 30.184 30.300 0.022 0.000 0.906 79 R HN 0.378 nan 8.270 nan 0.000 0.407 80 P HA -0.075 nan 4.420 nan 0.000 0.227 80 P C -0.593 176.675 177.300 -0.053 0.000 1.161 80 P CA 1.010 64.125 63.100 0.025 0.000 0.788 80 P CB 0.145 31.874 31.700 0.049 0.000 0.822 84 A N 2.113 124.865 122.820 -0.114 0.000 1.898 84 A HA 0.141 4.462 4.320 0.001 0.000 0.216 84 A C -0.436 177.060 177.584 -0.146 0.000 1.181 84 A CA 1.689 53.706 52.037 -0.033 0.000 0.620 84 A CB -1.574 17.479 19.000 0.088 0.000 0.819 84 A HN 0.421 nan 8.150 nan 0.000 0.442 85 P HA -0.106 nan 4.420 nan 0.000 0.217 85 P C 1.332 178.515 177.300 -0.195 0.000 1.150 85 P CA 0.862 63.873 63.100 -0.148 0.000 0.832 85 P CB -0.092 31.534 31.700 -0.124 0.000 0.787 86 I N -0.888 119.574 120.570 -0.180 0.000 2.315 86 I HA -0.220 3.950 4.170 0.001 0.000 0.248 86 I C 2.259 178.271 176.117 -0.175 0.000 1.117 86 I CA 1.184 62.406 61.300 -0.129 0.000 1.404 86 I CB -0.634 37.330 38.000 -0.060 0.000 1.071 86 I HN -0.086 nan 8.210 nan 0.000 0.419 87 A N 0.834 123.490 122.820 -0.272 0.000 1.902 87 A HA -0.259 4.061 4.320 0.001 0.000 0.217 87 A C 2.435 179.550 177.584 -0.782 0.000 1.181 87 A CA 1.782 53.568 52.037 -0.418 0.000 0.623 87 A CB -0.647 18.112 19.000 -0.401 0.000 0.818 87 A HN 0.354 nan 8.150 nan 0.000 0.443 88 R N -0.508 119.344 120.500 -1.080 0.000 2.083 88 R HA -0.096 4.244 4.340 0.001 0.000 0.237 88 R C 2.138 178.277 176.300 -0.268 0.000 1.137 88 R CA 1.644 57.287 56.100 -0.762 0.000 0.951 88 R CB -0.416 29.673 30.300 -0.351 0.000 0.851 88 R HN 0.550 nan 8.270 nan 0.000 0.434 89 L N 0.523 121.628 121.223 -0.197 0.000 2.017 89 L HA -0.176 4.165 4.340 0.001 0.000 0.208 89 L C 2.260 179.098 176.870 -0.053 0.000 1.073 89 L CA 1.322 56.111 54.840 -0.085 0.000 0.745 89 L CB -0.203 41.818 42.059 -0.063 0.000 0.894 89 L HN 0.129 nan 8.230 nan 0.000 0.432 90 V N 0.102 119.982 119.914 -0.056 0.000 2.332 90 V HA -0.287 3.834 4.120 0.001 0.000 0.248 90 V C 2.534 178.639 176.094 0.019 0.000 1.055 90 V CA 1.799 64.107 62.300 0.013 0.000 1.038 90 V CB -0.896 30.976 31.823 0.081 0.000 0.651 90 V HN 0.582 nan 8.190 nan 0.000 0.450 91 A N -0.566 122.257 122.820 0.005 0.000 2.208 91 A HA 0.065 4.385 4.320 0.001 0.000 0.209 91 A C 2.115 179.736 177.584 0.061 0.000 1.161 91 A CA 1.344 53.420 52.037 0.065 0.000 0.782 91 A CB -0.156 18.932 19.000 0.148 0.000 0.816 91 A HN 0.672 nan 8.150 nan 0.000 0.477 92 S N -2.384 113.335 115.700 0.031 0.000 3.600 92 S HA 0.066 4.536 4.470 0.001 0.000 0.179 92 S C 1.703 176.313 174.600 0.016 0.000 0.816 92 S CA 0.790 59.013 58.200 0.038 0.000 0.916 92 S CB -0.518 62.713 63.200 0.052 0.000 1.164 92 S HN 0.195 nan 8.310 nan 0.000 0.709 93 S N 2.158 117.864 115.700 0.010 0.000 2.387 93 S HA 0.090 4.560 4.470 0.001 0.000 0.230 93 S C 1.280 175.879 174.600 -0.001 0.000 1.035 93 S CA 1.528 59.731 58.200 0.005 0.000 1.014 93 S CB -0.591 62.610 63.200 0.003 0.000 0.836 93 S HN 0.476 nan 8.310 nan 0.000 0.466 94 L N 1.305 122.525 121.223 -0.005 0.000 2.965 94 L HA 0.230 4.570 4.340 0.001 0.000 0.254 94 L C 1.657 178.506 176.870 -0.035 0.000 1.220 94 L CA -0.214 54.619 54.840 -0.012 0.000 1.023 94 L CB -0.016 42.044 42.059 0.001 0.000 1.355 94 L HN 0.296 nan 8.230 nan 0.000 0.545 95 K N -1.152 119.229 120.400 -0.032 0.000 2.209 95 K HA -0.128 4.192 4.320 0.001 0.000 0.204 95 K C 0.605 177.152 176.600 -0.088 0.000 1.048 95 K CA 1.278 57.532 56.287 -0.057 0.000 0.940 95 K CB 0.025 32.512 32.500 -0.022 0.000 0.729 95 K HN 0.188 nan 8.250 nan 0.000 0.451 96 D N 1.089 121.453 120.400 -0.061 0.000 2.328 96 D HA 0.036 4.677 4.640 0.001 0.000 0.221 96 D C -0.189 176.070 176.300 -0.067 0.000 1.072 96 D CA 0.165 54.128 54.000 -0.062 0.000 0.850 96 D CB 0.301 41.080 40.800 -0.036 0.000 0.922 96 D HN 0.221 nan 8.370 nan 0.000 0.516 97 R N 0.975 121.429 120.500 -0.077 0.000 2.202 97 R HA 0.527 4.868 4.340 0.001 0.000 0.334 97 R C 0.059 176.285 176.300 -0.124 0.000 1.036 97 R CA -0.416 55.643 56.100 -0.067 0.000 0.878 97 R CB 1.507 31.788 30.300 -0.032 0.000 1.067 97 R HN -0.112 nan 8.270 nan 0.000 0.457 98 A N 3.996 126.758 122.820 -0.097 0.000 2.445 98 A HA 0.164 4.484 4.320 0.001 0.000 0.242 98 A C -0.362 177.200 177.584 -0.037 0.000 1.075 98 A CA -0.223 51.742 52.037 -0.121 0.000 0.777 98 A CB 0.145 19.113 19.000 -0.052 0.000 1.013 98 A HN 0.687 nan 8.150 nan 0.000 0.493 99 Y N 1.316 121.616 120.300 -0.001 0.000 2.457 99 Y HA 0.271 4.821 4.550 0.000 0.000 0.341 99 Y C -1.398 174.498 175.900 -0.006 0.000 1.240 99 Y CA -1.256 56.841 58.100 -0.004 0.000 1.437 99 Y CB 0.267 38.726 38.460 -0.001 0.000 1.328 99 Y HN 0.515 nan 8.280 nan 0.000 0.588 100 P HA 0.323 nan 4.420 nan 0.000 0.281 100 P C -1.299 176.075 177.300 0.123 0.000 1.249 100 P CA -0.481 62.704 63.100 0.142 0.000 0.810 100 P CB 0.931 32.652 31.700 0.034 0.000 1.008 101 L N 2.540 123.843 121.223 0.134 0.000 2.317 101 L HA 0.523 4.863 4.340 0.001 0.000 0.281 101 L C 0.604 177.465 176.870 -0.015 0.000 1.024 101 L CA -0.567 54.320 54.840 0.078 0.000 0.810 101 L CB 1.506 43.660 42.059 0.159 0.000 1.240 101 L HN 0.225 nan 8.230 nan 0.000 0.427 102 R N 4.382 124.814 120.500 -0.113 0.000 2.371 102 R HA 0.660 5.001 4.340 0.001 0.000 0.312 102 R C -1.338 174.938 176.300 -0.040 0.000 0.980 102 R CA -0.425 55.488 56.100 -0.312 0.000 0.867 102 R CB 1.265 30.978 30.300 -0.978 0.000 1.163 102 R HN 0.479 nan 8.270 nan 0.000 0.492 103 L N 1.456 122.804 121.223 0.208 0.000 2.333 103 L HA 0.900 5.241 4.340 0.001 0.000 0.263 103 L C -0.395 176.635 176.870 0.266 0.000 1.014 103 L CA -0.973 53.993 54.840 0.210 0.000 0.820 103 L CB 2.191 44.336 42.059 0.143 0.000 1.352 103 L HN 0.618 nan 8.230 nan 0.000 0.421 104 A N 1.024 123.949 122.820 0.174 0.000 2.566 104 A HA 0.912 5.232 4.320 0.001 0.000 0.292 104 A C -1.912 175.730 177.584 0.097 0.000 1.112 104 A CA -0.429 51.627 52.037 0.031 0.000 0.707 104 A CB 1.894 20.864 19.000 -0.051 0.000 1.302 104 A HN 0.687 nan 8.150 nan 0.000 0.409 105 Y N -1.709 118.551 120.300 -0.066 0.000 2.609 105 Y HA 0.770 5.321 4.550 0.001 0.000 0.336 105 Y C -0.917 174.949 175.900 -0.056 0.000 1.129 105 Y CA -0.829 57.241 58.100 -0.050 0.000 1.040 105 Y CB 1.516 39.944 38.460 -0.052 0.000 1.310 105 Y HN 0.717 nan 8.280 nan 0.000 0.460 106 Q N 2.396 122.260 119.800 0.105 0.000 2.350 106 Q HA 0.731 5.071 4.340 0.001 0.000 0.255 106 Q C -1.908 174.162 176.000 0.117 0.000 0.951 106 Q CA -0.338 55.498 55.803 0.055 0.000 0.751 106 Q CB 1.653 30.379 28.738 -0.020 0.000 1.296 106 Q HN 0.862 nan 8.270 nan 0.000 0.453 107 S N 2.504 118.296 115.700 0.154 0.000 2.541 107 S HA 0.463 4.933 4.470 0.001 0.000 0.271 107 S C -1.154 173.425 174.600 -0.035 0.000 1.133 107 S CA -0.916 57.321 58.200 0.062 0.000 0.876 107 S CB 1.359 64.588 63.200 0.047 0.000 1.105 107 S HN 0.630 nan 8.310 nan 0.000 0.470 108 N N 1.899 120.524 118.700 -0.125 0.000 2.497 108 N HA 0.422 5.162 4.740 0.001 0.000 0.271 108 N C -0.060 175.108 175.510 -0.569 0.000 1.142 108 N CA -0.229 52.607 53.050 -0.357 0.000 0.965 108 N CB 0.925 39.176 38.487 -0.392 0.000 1.077 108 N HN 0.545 nan 8.380 nan 0.000 0.462 109 V N -0.027 119.402 119.914 -0.808 0.000 3.103 109 V HA 0.722 4.843 4.120 0.001 0.000 0.318 109 V C -1.105 174.320 176.094 -1.115 0.000 1.114 109 V CA -0.790 61.044 62.300 -0.777 0.000 1.020 109 V CB 1.364 32.883 31.823 -0.507 0.000 1.085 109 V HN 0.495 nan 8.190 nan 0.000 0.446 110 Y N -0.094 119.987 120.300 -0.366 0.000 2.524 110 Y HA 0.867 5.418 4.550 0.001 0.000 0.347 110 Y C 0.125 175.999 175.900 -0.043 0.000 1.005 110 Y CA -0.956 57.014 58.100 -0.217 0.000 1.025 110 Y CB 2.201 40.548 38.460 -0.187 0.000 1.275 110 Y HN 0.526 nan 8.280 nan 0.000 0.460 111 R N 0.949 121.596 120.500 0.246 0.000 2.807 111 R HA 0.754 5.095 4.340 0.001 0.000 0.276 111 R C -0.726 175.777 176.300 0.339 0.000 0.979 111 R CA -1.364 54.893 56.100 0.261 0.000 0.928 111 R CB 1.948 32.397 30.300 0.249 0.000 1.191 111 R HN 0.838 nan 8.270 nan 0.000 0.471 112 A N 1.750 124.687 122.820 0.194 0.000 2.531 112 A HA 0.039 4.359 4.320 0.001 0.000 0.236 112 A C -0.005 177.623 177.584 0.073 0.000 1.062 112 A CA 0.025 52.073 52.037 0.020 0.000 0.760 112 A CB -0.002 18.963 19.000 -0.059 0.000 0.995 112 A HN 0.581 nan 8.150 nan 0.000 0.501 113 Q N 1.040 120.836 119.800 -0.006 0.000 2.301 113 Q HA 0.247 4.588 4.340 0.001 0.000 0.262 113 Q C -0.238 175.836 176.000 0.123 0.000 1.168 113 Q CA 0.226 56.132 55.803 0.171 0.000 0.908 113 Q CB 0.030 28.888 28.738 0.199 0.000 1.348 113 Q HN 0.700 nan 8.270 nan 0.000 0.441 114 Q N 1.642 121.563 119.800 0.202 0.000 2.337 114 Q HA 0.393 4.734 4.340 0.001 0.000 0.270 114 Q C -0.933 175.205 176.000 0.230 0.000 1.043 114 Q CA -0.867 55.008 55.803 0.121 0.000 0.794 114 Q CB 1.144 29.928 28.738 0.077 0.000 1.281 114 Q HN 0.290 nan 8.270 nan 0.000 0.446 120 P HA 0.147 nan 4.420 nan 0.000 0.276 120 P C -0.423 176.968 177.300 0.152 0.000 1.230 120 P CA -0.329 62.791 63.100 0.034 0.000 0.776 120 P CB 1.398 33.130 31.700 0.053 0.000 0.888 121 A N 2.022 124.923 122.820 0.135 0.000 2.275 121 A HA 0.090 4.410 4.320 0.001 0.000 0.212 121 A C 0.726 178.399 177.584 0.149 0.000 1.201 121 A CA 0.269 52.435 52.037 0.215 0.000 0.843 121 A CB -0.306 18.870 19.000 0.294 0.000 0.873 121 A HN 0.705 nan 8.150 nan 0.000 0.492 122 E N -0.194 120.037 120.200 0.051 0.000 2.291 122 E HA 0.546 4.896 4.350 0.001 0.000 0.276 122 E C -1.578 174.948 176.600 -0.123 0.000 0.896 122 E CA -0.733 55.537 56.400 -0.216 0.000 0.774 122 E CB 1.162 30.786 29.700 -0.127 0.000 1.227 122 E HN 0.328 nan 8.360 nan 0.000 0.413 123 F N 0.789 120.596 119.950 -0.239 0.000 2.678 123 F HA 0.484 5.012 4.527 0.000 0.000 0.308 123 F C -1.047 174.673 175.800 -0.133 0.000 1.118 123 F CA -1.169 56.746 58.000 -0.141 0.000 0.959 123 F CB 1.063 40.013 39.000 -0.082 0.000 1.305 123 F HN 0.303 nan 8.300 nan 0.000 0.443 124 E N 1.694 122.009 120.200 0.192 0.000 2.259 124 E HA 0.329 4.679 4.350 0.001 0.000 0.281 124 E C -1.246 175.478 176.600 0.208 0.000 1.027 124 E CA -0.432 56.032 56.400 0.107 0.000 0.838 124 E CB 1.232 30.991 29.700 0.098 0.000 1.066 124 E HN 0.743 nan 8.360 nan 0.000 0.401 125 Q N 4.379 124.272 119.800 0.155 0.000 2.372 125 Q HA 0.529 4.870 4.340 0.001 0.000 0.273 125 Q C -1.862 174.238 176.000 0.168 0.000 1.078 125 Q CA -0.878 55.053 55.803 0.212 0.000 0.806 125 Q CB 1.619 30.530 28.738 0.288 0.000 1.332 125 Q HN 0.650 nan 8.270 nan 0.000 0.435 126 L N 2.515 123.743 121.223 0.008 0.000 2.401 126 L HA 0.975 5.315 4.340 0.001 0.000 0.266 126 L C -0.907 175.642 176.870 -0.536 0.000 0.991 126 L CA -0.205 54.459 54.840 -0.295 0.000 0.818 126 L CB 1.983 43.936 42.059 -0.177 0.000 1.321 126 L HN 0.815 nan 8.230 nan 0.000 0.413 127 G N 2.592 110.665 108.800 -1.213 0.000 2.427 127 G HA2 0.519 4.480 3.960 0.001 0.000 0.306 127 G HA3 0.519 4.480 3.960 0.001 0.000 0.306 127 G C -1.749 172.442 174.900 -1.183 0.000 1.280 127 G CA 0.076 44.486 45.100 -1.149 0.000 0.837 127 G HN 1.108 nan 8.290 nan 0.000 0.482 128 V N -3.356 115.962 119.914 -0.995 0.000 3.114 128 V HA 0.948 5.068 4.120 0.001 0.000 0.308 128 V C -1.512 174.502 176.094 -0.134 0.000 1.168 128 V CA -1.069 60.913 62.300 -0.531 0.000 1.015 128 V CB 2.192 33.489 31.823 -0.877 0.000 1.050 128 V HN 0.774 nan 8.190 nan 0.000 0.433 129 E N 2.709 122.992 120.200 0.137 0.000 2.234 129 E HA 0.606 4.956 4.350 0.001 0.000 0.266 129 E C -1.534 175.234 176.600 0.279 0.000 0.877 129 E CA -0.527 56.011 56.400 0.232 0.000 0.758 129 E CB 2.685 32.529 29.700 0.241 0.000 1.170 129 E HN 0.820 nan 8.360 nan 0.000 0.415 130 L N 3.830 125.194 121.223 0.236 0.000 2.318 130 L HA 0.511 4.851 4.340 0.001 0.000 0.277 130 L C -1.363 175.514 176.870 0.011 0.000 1.008 130 L CA -0.306 54.630 54.840 0.161 0.000 0.846 130 L CB 0.490 42.686 42.059 0.229 0.000 1.220 130 L HN 0.476 nan 8.230 nan 0.000 0.423 131 I N 5.203 125.737 120.570 -0.060 0.000 2.406 131 I HA 0.639 4.809 4.170 0.001 0.000 0.290 131 I C 1.030 176.869 176.117 -0.463 0.000 0.999 131 I CA -0.222 60.934 61.300 -0.241 0.000 1.124 131 I CB 1.843 39.731 38.000 -0.186 0.000 1.289 131 I HN 0.802 nan 8.210 nan 0.000 0.441 132 G N 3.488 111.945 108.800 -0.572 0.000 2.141 132 G HA2 -0.205 3.755 3.960 0.001 0.000 0.231 132 G HA3 -0.205 3.755 3.960 0.001 0.000 0.231 132 G C -0.399 174.378 174.900 -0.206 0.000 0.984 132 G CA -0.219 44.517 45.100 -0.607 0.000 0.660 132 G HN 0.666 nan 8.290 nan 0.000 0.525 133 D N -0.155 120.162 120.400 -0.139 0.000 2.469 133 D HA 0.552 5.193 4.640 0.001 0.000 0.251 133 D C 1.175 177.456 176.300 -0.031 0.000 1.173 133 D CA 0.186 54.159 54.000 -0.044 0.000 0.882 133 D CB 0.667 41.466 40.800 -0.002 0.000 1.129 133 D HN 0.254 nan 8.370 nan 0.000 0.549 134 G N 2.498 111.288 108.800 -0.017 0.000 3.141 134 G HA2 0.060 4.021 3.960 0.001 0.000 0.218 134 G HA3 0.060 4.021 3.960 0.001 0.000 0.218 134 G C 0.770 175.689 174.900 0.032 0.000 1.170 134 G CA 0.145 45.244 45.100 -0.002 0.000 0.769 134 G HN 0.509 nan 8.290 nan 0.000 0.546 135 T N -2.753 111.827 114.554 0.044 0.000 2.868 135 T HA 0.521 4.871 4.350 0.001 0.000 0.292 135 T C 1.754 176.504 174.700 0.083 0.000 1.028 135 T CA 0.191 62.328 62.100 0.062 0.000 1.059 135 T CB 1.853 70.758 68.868 0.063 0.000 0.991 135 T HN 0.129 nan 8.240 nan 0.000 0.531 136 A N 1.581 124.456 122.820 0.092 0.000 2.024 136 A HA -0.038 4.283 4.320 0.001 0.000 0.220 136 A C 2.576 180.235 177.584 0.125 0.000 1.164 136 A CA 1.816 53.919 52.037 0.111 0.000 0.643 136 A CB -1.397 17.669 19.000 0.110 0.000 0.806 136 A HN 0.838 nan 8.150 nan 0.000 0.451 137 S N -0.169 115.602 115.700 0.119 0.000 2.370 137 S HA -0.091 4.379 4.470 0.001 0.000 0.226 137 S C 2.289 176.998 174.600 0.181 0.000 1.033 137 S CA 1.300 59.590 58.200 0.151 0.000 1.011 137 S CB -0.419 62.852 63.200 0.118 0.000 0.852 137 S HN 0.822 nan 8.310 nan 0.000 0.457 138 A N 1.878 124.782 122.820 0.141 0.000 1.897 138 A HA -0.112 4.208 4.320 0.001 0.000 0.215 138 A C 1.826 179.496 177.584 0.142 0.000 1.181 138 A CA 1.509 53.632 52.037 0.144 0.000 0.620 138 A CB -0.691 18.369 19.000 0.101 0.000 0.821 138 A HN 0.330 nan 8.150 nan 0.000 0.443 139 D N -0.013 120.463 120.400 0.126 0.000 2.106 139 D HA -0.133 4.507 4.640 0.001 0.000 0.191 139 D C 2.065 178.405 176.300 0.068 0.000 0.997 139 D CA 1.757 55.828 54.000 0.119 0.000 0.834 139 D CB -0.790 40.084 40.800 0.124 0.000 0.956 139 D HN 0.426 nan 8.370 nan 0.000 0.448 140 G N 0.397 109.253 108.800 0.094 0.000 2.408 140 G HA2 -0.277 3.684 3.960 0.001 0.000 0.217 140 G HA3 -0.277 3.684 3.960 0.001 0.000 0.217 140 G C 1.434 176.301 174.900 -0.055 0.000 1.150 140 G CA 0.834 45.970 45.100 0.060 0.000 0.776 140 G HN 0.353 nan 8.290 nan 0.000 0.542 141 E N 0.527 120.773 120.200 0.076 0.000 2.038 141 E HA -0.171 4.179 4.350 0.001 0.000 0.195 141 E C 2.773 179.349 176.600 -0.040 0.000 1.000 141 E CA 2.068 58.513 56.400 0.075 0.000 0.803 141 E CB -0.200 29.690 29.700 0.315 0.000 0.750 141 E HN 0.363 nan 8.360 nan 0.000 0.448 142 V N -0.751 119.186 119.914 0.039 0.000 2.515 142 V HA -0.191 3.929 4.120 0.001 0.000 0.250 142 V C 2.281 178.274 176.094 -0.167 0.000 1.058 142 V CA 1.508 63.850 62.300 0.069 0.000 1.064 142 V CB -0.617 31.375 31.823 0.283 0.000 0.675 142 V HN 0.245 nan 8.190 nan 0.000 0.461 143 I N 1.099 121.445 120.570 -0.374 0.000 2.286 143 I HA -0.056 4.114 4.170 0.001 0.000 0.245 143 I C 2.954 178.756 176.117 -0.525 0.000 1.104 143 I CA 1.415 62.334 61.300 -0.636 0.000 1.397 143 I CB -0.633 36.950 38.000 -0.695 0.000 1.072 143 I HN 0.357 nan 8.210 nan 0.000 0.417 144 A N 0.773 123.302 122.820 -0.486 0.000 1.933 144 A HA -0.124 4.196 4.320 0.001 0.000 0.218 144 A C 1.434 178.650 177.584 -0.612 0.000 1.175 144 A CA 0.862 52.597 52.037 -0.503 0.000 0.628 144 A CB -0.687 17.801 19.000 -0.854 0.000 0.814 144 A HN 0.298 nan 8.150 nan 0.000 0.444 148 A N 1.145 123.787 122.820 -0.297 0.000 1.930 148 A HA 0.138 4.459 4.320 0.001 0.000 0.217 148 A C 2.307 179.778 177.584 -0.187 0.000 1.175 148 A CA 2.037 53.975 52.037 -0.165 0.000 0.627 148 A CB -0.458 18.525 19.000 -0.029 0.000 0.815 148 A HN 0.434 nan 8.150 nan 0.000 0.443 149 A N -0.155 122.483 122.820 -0.303 0.000 1.897 149 A HA 0.039 4.359 4.320 0.001 0.000 0.215 149 A C 2.139 179.568 177.584 -0.258 0.000 1.181 149 A CA 1.287 53.170 52.037 -0.256 0.000 0.620 149 A CB -0.575 18.259 19.000 -0.277 0.000 0.821 149 A HN 0.444 nan 8.150 nan 0.000 0.443 150 L N -0.434 120.571 121.223 -0.363 0.000 2.012 150 L HA -0.237 4.104 4.340 0.001 0.000 0.210 150 L C 2.636 179.321 176.870 -0.308 0.000 1.073 150 L CA 1.718 56.280 54.840 -0.462 0.000 0.748 150 L CB -0.486 41.041 42.059 -0.886 0.000 0.891 150 L HN 0.366 nan 8.230 nan 0.000 0.431 151 K N -0.275 120.027 120.400 -0.164 0.000 2.032 151 K HA -0.220 4.101 4.320 0.001 0.000 0.209 151 K C 2.248 178.825 176.600 -0.038 0.000 1.048 151 K CA 1.281 57.557 56.287 -0.018 0.000 0.927 151 K CB -0.242 32.262 32.500 0.006 0.000 0.712 151 K HN 0.217 nan 8.250 nan 0.000 0.441 152 R N 0.468 120.930 120.500 -0.064 0.000 2.189 152 R HA -0.055 4.285 4.340 0.001 0.000 0.223 152 R C 1.871 178.132 176.300 -0.066 0.000 1.092 152 R CA 0.985 57.058 56.100 -0.046 0.000 0.989 152 R CB -0.017 30.260 30.300 -0.038 0.000 0.876 152 R HN 0.152 nan 8.270 nan 0.000 0.457 153 A N -0.805 121.952 122.820 -0.105 0.000 2.169 153 A HA 0.163 4.483 4.320 0.001 0.000 0.212 153 A C 1.359 178.883 177.584 -0.099 0.000 1.153 153 A CA 1.046 53.013 52.037 -0.117 0.000 0.756 153 A CB 0.135 19.039 19.000 -0.160 0.000 0.813 153 A HN 0.504 nan 8.150 nan 0.000 0.471 154 G N -2.141 106.615 108.800 -0.073 0.000 2.211 154 G HA2 -0.118 3.843 3.960 0.001 0.000 0.201 154 G HA3 -0.118 3.843 3.960 0.001 0.000 0.201 154 G C -0.010 174.879 174.900 -0.019 0.000 0.997 154 G CA 0.001 45.078 45.100 -0.039 0.000 0.652 154 G HN 0.561 nan 8.290 nan 0.000 0.500 155 L N 2.190 123.377 121.223 -0.060 0.000 2.416 155 L HA 0.742 5.082 4.340 0.001 0.000 0.272 155 L C 0.424 177.429 176.870 0.225 0.000 1.161 155 L CA 0.529 55.352 54.840 -0.028 0.000 0.845 155 L CB 1.498 43.369 42.059 -0.313 0.000 1.119 155 L HN 0.157 nan 8.230 nan 0.000 0.464 156 S N 2.463 118.342 115.700 0.298 0.000 2.570 156 S HA 0.507 4.977 4.470 0.001 0.000 0.286 156 S C -0.529 174.263 174.600 0.321 0.000 1.099 156 S CA -0.483 57.910 58.200 0.321 0.000 0.913 156 S CB 1.110 64.403 63.200 0.155 0.000 1.085 156 S HN 0.744 nan 8.310 nan 0.000 0.480 157 E N 0.090 120.397 120.200 0.179 0.000 3.170 157 E HA -0.227 4.124 4.350 0.001 0.000 0.284 157 E C -0.300 176.352 176.600 0.087 0.000 0.967 157 E CA 1.006 57.434 56.400 0.046 0.000 0.919 157 E CB -2.337 27.394 29.700 0.050 0.000 1.469 157 E HN 0.547 nan 8.360 nan 0.000 0.444 158 F N 0.239 120.279 119.950 0.151 0.000 2.362 158 F HA 0.707 5.234 4.527 0.000 0.000 0.311 158 F C 0.469 176.370 175.800 0.169 0.000 1.161 158 F CA -0.951 57.126 58.000 0.127 0.000 1.085 158 F CB 0.657 39.702 39.000 0.076 0.000 1.311 158 F HN -0.316 nan 8.300 nan 0.000 0.524 159 K N 0.569 121.160 120.400 0.319 0.000 2.464 159 K HA 0.630 4.951 4.320 0.001 0.000 0.253 159 K C -1.770 174.992 176.600 0.269 0.000 0.933 159 K CA -0.682 55.715 56.287 0.184 0.000 0.801 159 K CB 2.407 34.974 32.500 0.112 0.000 1.271 159 K HN 0.590 nan 8.250 nan 0.000 0.430 160 V N 2.524 122.536 119.914 0.162 0.000 2.357 160 V HA 0.658 4.779 4.120 0.001 0.000 0.284 160 V C -0.452 175.678 176.094 0.059 0.000 1.018 160 V CA -1.023 61.349 62.300 0.121 0.000 0.841 160 V CB 1.337 33.176 31.823 0.027 0.000 0.991 160 V HN 0.864 nan 8.190 nan 0.000 0.437 161 A N 6.711 129.610 122.820 0.131 0.000 2.301 161 A HA 0.849 5.169 4.320 0.001 0.000 0.298 161 A C -0.497 177.143 177.584 0.094 0.000 1.185 161 A CA -0.403 51.685 52.037 0.085 0.000 0.830 161 A CB 0.370 19.470 19.000 0.166 0.000 1.112 161 A HN 0.788 nan 8.150 nan 0.000 0.508 162 I N 2.534 123.109 120.570 0.009 0.000 2.406 162 I HA 0.531 4.702 4.170 0.001 0.000 0.290 162 I C 0.778 177.015 176.117 0.199 0.000 0.999 162 I CA -0.300 61.057 61.300 0.095 0.000 1.124 162 I CB 2.066 40.043 38.000 -0.038 0.000 1.289 162 I HN 0.748 nan 8.210 nan 0.000 0.441 163 G N 3.815 112.740 108.800 0.207 0.000 3.016 163 G HA2 0.509 4.469 3.960 0.001 0.000 0.270 163 G HA3 0.509 4.469 3.960 0.001 0.000 0.270 163 G C -1.548 173.511 174.900 0.265 0.000 1.352 163 G CA -0.200 45.035 45.100 0.225 0.000 1.060 163 G HN 0.574 nan 8.290 nan 0.000 0.538 164 H N -0.388 118.793 119.070 0.184 0.000 3.096 164 H HA 0.238 4.794 4.556 0.001 0.000 0.335 164 H C 0.713 176.168 175.328 0.212 0.000 0.990 164 H CA -0.538 55.629 56.048 0.198 0.000 1.393 164 H CB 1.968 31.851 29.762 0.202 0.000 1.742 164 H HN 0.142 nan 8.280 nan 0.000 0.501 165 V N 3.967 124.090 119.914 0.347 0.000 2.392 165 V HA -0.213 3.907 4.120 0.001 0.000 0.249 165 V C 2.391 178.719 176.094 0.391 0.000 1.059 165 V CA 2.455 64.950 62.300 0.325 0.000 1.051 165 V CB -0.561 31.402 31.823 0.232 0.000 0.658 165 V HN 0.859 nan 8.190 nan 0.000 0.455 166 G N -1.758 107.433 108.800 0.652 0.000 2.402 166 G HA2 -0.309 3.651 3.960 0.001 0.000 0.216 166 G HA3 -0.309 3.651 3.960 0.001 0.000 0.216 166 G C 1.513 176.488 174.900 0.124 0.000 1.162 166 G CA 0.985 46.270 45.100 0.308 0.000 0.777 166 G HN 0.545 nan 8.290 nan 0.000 0.539 167 Y N 1.250 121.542 120.300 -0.012 0.000 2.114 167 Y HA -0.165 4.385 4.550 0.001 0.000 0.284 167 Y C 2.899 178.833 175.900 0.057 0.000 1.143 167 Y CA 1.844 59.929 58.100 -0.025 0.000 1.135 167 Y CB -0.413 38.032 38.460 -0.026 0.000 0.980 167 Y HN 0.033 nan 8.280 nan 0.000 0.499 168 V N 1.142 121.189 119.914 0.223 0.000 2.252 168 V HA -0.399 3.722 4.120 0.001 0.000 0.249 168 V C 2.102 178.223 176.094 0.045 0.000 1.056 168 V CA 2.332 64.718 62.300 0.144 0.000 1.022 168 V CB -0.888 31.067 31.823 0.220 0.000 0.641 168 V HN 0.469 nan 8.190 nan 0.000 0.445 169 N N 0.502 119.249 118.700 0.079 0.000 2.120 169 N HA -0.128 4.613 4.740 0.001 0.000 0.188 169 N C 1.853 177.359 175.510 -0.007 0.000 1.024 169 N CA 1.743 54.825 53.050 0.055 0.000 0.852 169 N CB -0.720 37.817 38.487 0.083 0.000 1.003 169 N HN 0.506 nan 8.380 nan 0.000 0.424 170 A N 0.850 123.635 122.820 -0.058 0.000 1.877 170 A HA -0.100 4.221 4.320 0.001 0.000 0.216 170 A C 2.215 179.715 177.584 -0.139 0.000 1.186 170 A CA 1.131 53.108 52.037 -0.099 0.000 0.620 170 A CB -0.778 18.143 19.000 -0.132 0.000 0.822 170 A HN 0.250 nan 8.150 nan 0.000 0.443 171 L N -0.593 120.487 121.223 -0.239 0.000 2.005 171 L HA 0.042 4.382 4.340 0.001 0.000 0.207 171 L C 0.988 177.812 176.870 -0.077 0.000 1.072 171 L CA 1.106 55.819 54.840 -0.211 0.000 0.744 171 L CB -0.812 41.053 42.059 -0.324 0.000 0.895 171 L HN 0.255 nan 8.230 nan 0.000 0.433 175 V N 0.680 120.584 119.914 -0.016 0.000 2.575 175 V HA 0.042 4.163 4.120 0.001 0.000 0.242 175 V C 2.304 178.392 176.094 -0.010 0.000 1.045 175 V CA 1.557 63.849 62.300 -0.013 0.000 1.065 175 V CB 0.629 32.445 31.823 -0.012 0.000 0.717 175 V HN 0.322 nan 8.190 nan 0.000 0.467 176 V N -1.884 118.029 119.914 -0.001 0.000 3.471 176 V HA 0.501 4.621 4.120 0.001 0.000 0.258 176 V C 1.743 177.841 176.094 0.007 0.000 1.192 176 V CA 0.956 63.258 62.300 0.003 0.000 1.116 176 V CB -0.334 31.499 31.823 0.017 0.000 0.792 176 V HN 0.663 nan 8.190 nan 0.000 0.459 177 G N 1.146 109.950 108.800 0.007 0.000 2.205 177 G HA2 -0.354 3.607 3.960 0.001 0.000 0.269 177 G HA3 -0.354 3.607 3.960 0.001 0.000 0.269 177 G C 0.156 175.063 174.900 0.012 0.000 0.977 177 G CA 0.851 45.955 45.100 0.006 0.000 0.652 177 G HN 0.831 nan 8.290 nan 0.000 0.539 178 N N -0.319 118.392 118.700 0.018 0.000 2.352 178 N HA 0.415 5.155 4.740 0.001 0.000 0.291 178 N C 0.822 176.350 175.510 0.029 0.000 1.040 178 N CA -0.209 52.854 53.050 0.022 0.000 0.864 178 N CB 1.806 40.306 38.487 0.022 0.000 1.440 178 N HN 0.057 nan 8.380 nan 0.000 0.483 179 E N 1.951 122.167 120.200 0.026 0.000 2.130 179 E HA -0.216 4.134 4.350 0.001 0.000 0.196 179 E C 0.900 177.520 176.600 0.033 0.000 0.998 179 E CA 1.937 58.355 56.400 0.030 0.000 0.806 179 E CB 0.317 30.032 29.700 0.024 0.000 0.738 179 E HN 0.569 nan 8.360 nan 0.000 0.459 180 Q N 0.016 119.835 119.800 0.031 0.000 2.083 180 Q HA -0.052 4.289 4.340 0.001 0.000 0.198 180 Q C 2.282 178.312 176.000 0.051 0.000 0.969 180 Q CA 1.331 57.154 55.803 0.033 0.000 0.838 180 Q CB -0.406 28.349 28.738 0.028 0.000 0.900 180 Q HN 0.358 nan 8.270 nan 0.000 0.436 181 R N 0.834 121.370 120.500 0.060 0.000 2.096 181 R HA 0.003 4.344 4.340 0.001 0.000 0.235 181 R C 2.314 178.677 176.300 0.105 0.000 1.127 181 R CA 1.210 57.365 56.100 0.090 0.000 0.968 181 R CB -0.476 29.863 30.300 0.066 0.000 0.861 181 R HN 0.263 nan 8.270 nan 0.000 0.440 182 A N 1.587 124.453 122.820 0.077 0.000 1.898 182 A HA -0.184 4.137 4.320 0.001 0.000 0.216 182 A C 1.517 179.157 177.584 0.093 0.000 1.181 182 A CA 1.705 53.793 52.037 0.085 0.000 0.620 182 A CB -0.394 18.645 19.000 0.064 0.000 0.819 182 A HN 0.133 nan 8.150 nan 0.000 0.442 183 D N -0.618 119.821 120.400 0.065 0.000 2.116 183 D HA -0.182 4.458 4.640 0.001 0.000 0.193 183 D C 2.065 178.384 176.300 0.032 0.000 0.998 183 D CA 1.453 55.478 54.000 0.041 0.000 0.836 183 D CB -0.327 40.482 40.800 0.014 0.000 0.951 183 D HN 0.451 nan 8.370 nan 0.000 0.449 184 R N -0.129 120.391 120.500 0.033 0.000 2.091 184 R HA -0.071 4.269 4.340 0.001 0.000 0.238 184 R C 2.433 178.763 176.300 0.049 0.000 1.136 184 R CA 0.775 56.855 56.100 -0.033 0.000 0.959 184 R CB -0.251 30.055 30.300 0.008 0.000 0.856 184 R HN 0.201 nan 8.270 nan 0.000 0.437 185 L N -0.421 120.928 121.223 0.211 0.000 2.027 185 L HA -0.136 4.204 4.340 0.001 0.000 0.206 185 L C 2.723 179.830 176.870 0.395 0.000 1.074 185 L CA 1.247 56.301 54.840 0.357 0.000 0.745 185 L CB -0.343 41.863 42.059 0.245 0.000 0.898 185 L HN 0.182 nan 8.230 nan 0.000 0.433 186 R N -0.111 120.538 120.500 0.247 0.000 2.127 186 R HA -0.230 4.111 4.340 0.001 0.000 0.238 186 R C 2.414 178.844 176.300 0.217 0.000 1.134 186 R CA 1.470 57.706 56.100 0.226 0.000 0.975 186 R CB -0.097 30.290 30.300 0.145 0.000 0.865 186 R HN 0.132 nan 8.270 nan 0.000 0.447 187 R N 0.020 120.584 120.500 0.107 0.000 2.081 187 R HA -0.128 4.213 4.340 0.001 0.000 0.235 187 R C 1.802 178.152 176.300 0.084 0.000 1.131 187 R CA 1.699 57.821 56.100 0.035 0.000 0.960 187 R CB -0.686 29.509 30.300 -0.175 0.000 0.856 187 R HN 0.112 nan 8.270 nan 0.000 0.436 188 F N 0.468 120.536 119.950 0.197 0.000 2.126 188 F HA -0.134 4.394 4.527 0.000 0.000 0.299 188 F C 2.031 177.990 175.800 0.264 0.000 1.096 188 F CA 1.414 59.559 58.000 0.242 0.000 1.255 188 F CB -0.485 38.719 39.000 0.341 0.000 0.997 188 F HN -0.010 nan 8.300 nan 0.000 0.479 189 L N -1.684 119.810 121.223 0.451 0.000 2.027 189 L HA -0.247 4.094 4.340 0.001 0.000 0.206 189 L C 2.396 179.440 176.870 0.290 0.000 1.074 189 L CA 1.353 56.380 54.840 0.312 0.000 0.745 189 L CB -1.002 41.201 42.059 0.239 0.000 0.898 189 L HN 0.131 nan 8.230 nan 0.000 0.433 190 Y N 1.475 121.867 120.300 0.154 0.000 2.207 190 Y HA -0.271 4.280 4.550 0.001 0.000 0.287 190 Y C 2.108 178.060 175.900 0.087 0.000 1.156 190 Y CA 1.742 59.905 58.100 0.104 0.000 1.182 190 Y CB -0.162 38.334 38.460 0.061 0.000 0.979 190 Y HN 0.230 nan 8.280 nan 0.000 0.521 191 E N 0.122 120.334 120.200 0.021 0.000 2.465 191 E HA 0.025 4.375 4.350 0.001 0.000 0.191 191 E C 0.089 176.690 176.600 0.002 0.000 1.053 191 E CA 0.151 56.500 56.400 -0.084 0.000 0.869 191 E CB 0.082 29.785 29.700 0.006 0.000 0.977 191 E HN 0.322 nan 8.360 nan 0.000 0.483 192 K N 0.824 121.275 120.400 0.084 0.000 3.016 192 K HA -0.198 4.123 4.320 0.001 0.000 0.262 192 K C -0.172 176.459 176.600 0.052 0.000 1.043 192 K CA 0.313 56.645 56.287 0.076 0.000 0.761 192 K CB -1.442 31.021 32.500 -0.062 0.000 1.230 192 K HN 0.055 nan 8.250 nan 0.000 0.485 193 N N 0.960 119.805 118.700 0.242 0.000 3.083 193 N HA 0.077 4.817 4.740 0.001 0.000 0.260 193 N C 0.411 176.173 175.510 0.420 0.000 1.163 193 N CA -0.242 52.975 53.050 0.279 0.000 1.060 193 N CB 0.207 38.909 38.487 0.359 0.000 1.345 193 N HN 0.095 nan 8.380 nan 0.000 0.515 194 Y N 0.913 121.264 120.300 0.086 0.000 2.293 194 Y HA -0.116 4.434 4.550 0.001 0.000 0.291 194 Y C 2.133 178.078 175.900 0.075 0.000 1.137 194 Y CA 0.394 58.522 58.100 0.047 0.000 1.202 194 Y CB -0.731 37.721 38.460 -0.015 0.000 0.990 194 Y HN 0.223 nan 8.280 nan 0.000 0.537 195 V N -0.199 119.846 119.914 0.218 0.000 2.255 195 V HA -0.265 3.855 4.120 0.001 0.000 0.247 195 V C 2.624 178.758 176.094 0.065 0.000 1.051 195 V CA 2.084 64.457 62.300 0.123 0.000 1.018 195 V CB -1.412 30.465 31.823 0.090 0.000 0.641 195 V HN 0.477 nan 8.190 nan 0.000 0.445 196 G N -1.813 107.032 108.800 0.075 0.000 2.422 196 G HA2 -0.329 3.632 3.960 0.001 0.000 0.218 196 G HA3 -0.329 3.632 3.960 0.001 0.000 0.218 196 G C 1.564 176.048 174.900 -0.693 0.000 1.146 196 G CA 1.103 46.149 45.100 -0.091 0.000 0.769 196 G HN 0.584 nan 8.290 nan 0.000 0.547 197 Y N 1.403 121.300 120.300 -0.672 0.000 2.145 197 Y HA -0.119 4.432 4.550 0.001 0.000 0.286 197 Y C 3.081 178.790 175.900 -0.319 0.000 1.145 197 Y CA 1.963 59.678 58.100 -0.642 0.000 1.148 197 Y CB -0.060 38.311 38.460 -0.149 0.000 0.981 197 Y HN 0.081 nan 8.280 nan 0.000 0.507 198 R N -0.178 120.368 120.500 0.075 0.000 2.081 198 R HA -0.195 4.145 4.340 0.001 0.000 0.235 198 R C 2.169 178.418 176.300 -0.085 0.000 1.131 198 R CA 1.660 57.778 56.100 0.029 0.000 0.960 198 R CB -0.355 29.993 30.300 0.079 0.000 0.856 198 R HN 0.300 nan 8.270 nan 0.000 0.436 199 E N 0.053 120.197 120.200 -0.094 0.000 2.077 199 E HA -0.210 4.141 4.350 0.001 0.000 0.193 199 E C 1.849 178.391 176.600 -0.097 0.000 0.989 199 E CA 1.341 57.697 56.400 -0.074 0.000 0.800 199 E CB -0.155 29.523 29.700 -0.037 0.000 0.746 199 E HN 0.386 nan 8.360 nan 0.000 0.452 200 H N -0.676 118.205 119.070 -0.314 0.000 2.389 200 H HA -0.064 4.492 4.556 0.000 0.000 0.299 200 H C 1.881 177.072 175.328 -0.227 0.000 1.081 200 H CA 1.574 57.461 56.048 -0.270 0.000 1.345 200 H CB 0.261 29.766 29.762 -0.429 0.000 1.393 200 H HN 0.109 nan 8.280 nan 0.000 0.520 201 V N 1.435 121.143 119.914 -0.344 0.000 2.343 201 V HA -0.219 3.901 4.120 0.001 0.000 0.247 201 V C 2.347 178.306 176.094 -0.226 0.000 1.051 201 V CA 1.790 63.892 62.300 -0.329 0.000 1.036 201 V CB -0.342 31.300 31.823 -0.303 0.000 0.654 201 V HN 0.365 nan 8.190 nan 0.000 0.451 202 K N 0.743 121.045 120.400 -0.163 0.000 2.288 202 K HA -0.087 4.234 4.320 0.001 0.000 0.201 202 K C 2.315 178.848 176.600 -0.111 0.000 1.048 202 K CA 1.448 57.670 56.287 -0.108 0.000 0.956 202 K CB -0.199 32.260 32.500 -0.068 0.000 0.746 202 K HN 0.650 nan 8.250 nan 0.000 0.461 203 S N 0.706 116.317 115.700 -0.149 0.000 2.436 203 S HA 0.017 4.488 4.470 0.001 0.000 0.228 203 S C 1.046 175.553 174.600 -0.155 0.000 1.014 203 S CA -0.077 58.047 58.200 -0.126 0.000 0.950 203 S CB -0.314 62.826 63.200 -0.100 0.000 0.784 203 S HN 0.081 nan 8.310 nan 0.000 0.504 204 L N 2.153 123.235 121.223 -0.236 0.000 2.483 204 L HA 0.162 4.502 4.340 0.001 0.000 0.275 204 L C 0.707 177.506 176.870 -0.117 0.000 1.220 204 L CA -0.084 54.632 54.840 -0.206 0.000 0.833 204 L CB -0.034 41.873 42.059 -0.253 0.000 1.102 204 L HN 0.279 nan 8.230 nan 0.000 0.490 205 N N 2.324 120.973 118.700 -0.085 0.000 2.895 205 N HA 0.331 5.072 4.740 0.001 0.000 0.277 205 N C -1.094 174.385 175.510 -0.052 0.000 1.185 205 N CA -0.177 52.839 53.050 -0.056 0.000 1.106 205 N CB 0.093 38.557 38.487 -0.039 0.000 1.422 205 N HN 0.322 nan 8.380 nan 0.000 0.521 206 L N 0.536 121.724 121.223 -0.057 0.000 2.333 206 L HA 0.471 4.812 4.340 0.001 0.000 0.263 206 L C 0.629 177.476 176.870 -0.038 0.000 1.014 206 L CA -1.007 53.804 54.840 -0.048 0.000 0.820 206 L CB 1.853 43.876 42.059 -0.060 0.000 1.352 206 L HN 0.317 nan 8.230 nan 0.000 0.421 207 S N -1.146 114.537 115.700 -0.029 0.000 2.617 207 S HA -0.005 4.465 4.470 0.001 0.000 0.255 207 S C 0.912 175.498 174.600 -0.023 0.000 1.318 207 S CA 0.274 58.461 58.200 -0.023 0.000 0.978 207 S CB 0.958 64.148 63.200 -0.017 0.000 0.961 207 S HN 0.743 nan 8.310 nan 0.000 0.582 208 T N -0.746 113.798 114.554 -0.018 0.000 2.896 208 T HA 0.119 4.470 4.350 0.001 0.000 0.263 208 T C 1.572 176.265 174.700 -0.012 0.000 1.050 208 T CA 0.781 62.872 62.100 -0.015 0.000 1.140 208 T CB -0.567 68.294 68.868 -0.012 0.000 0.877 208 T HN 0.536 nan 8.240 nan 0.000 0.457 209 I N 0.514 121.078 120.570 -0.010 0.000 2.439 209 I HA -0.081 4.089 4.170 0.001 0.000 0.251 209 I C 1.742 177.855 176.117 -0.007 0.000 1.139 209 I CA 1.218 62.514 61.300 -0.007 0.000 1.438 209 I CB 0.019 38.016 38.000 -0.005 0.000 1.085 209 I HN 0.179 nan 8.210 nan 0.000 0.427 210 D N 0.759 121.152 120.400 -0.012 0.000 2.149 210 D HA -0.132 4.509 4.640 0.001 0.000 0.201 210 D C 2.121 178.410 176.300 -0.017 0.000 0.972 210 D CA 0.991 54.983 54.000 -0.015 0.000 0.835 210 D CB -0.016 40.772 40.800 -0.020 0.000 0.966 210 D HN 0.244 nan 8.370 nan 0.000 0.476 211 K N 0.408 120.793 120.400 -0.025 0.000 2.097 211 K HA -0.036 4.285 4.320 0.001 0.000 0.206 211 K C 2.175 178.770 176.600 -0.008 0.000 1.049 211 K CA 0.920 57.188 56.287 -0.031 0.000 0.933 211 K CB 0.000 32.476 32.500 -0.040 0.000 0.717 211 K HN -0.038 nan 8.250 nan 0.000 0.442 212 S N 0.822 116.521 115.700 -0.001 0.000 2.383 212 S HA -0.076 4.394 4.470 0.001 0.000 0.227 212 S C 1.820 176.434 174.600 0.023 0.000 1.026 212 S CA 0.918 59.124 58.200 0.010 0.000 0.981 212 S CB -0.098 63.105 63.200 0.006 0.000 0.818 212 S HN 0.284 nan 8.310 nan 0.000 0.472 213 R N 0.725 121.237 120.500 0.020 0.000 2.070 213 R HA 0.017 4.357 4.340 0.001 0.000 0.232 213 R C 1.112 177.445 176.300 0.056 0.000 1.138 213 R CA 0.703 56.821 56.100 0.031 0.000 0.936 213 R CB -0.890 29.419 30.300 0.015 0.000 0.839 213 R HN 0.323 nan 8.270 nan 0.000 0.429 217 L N 1.620 122.870 121.223 0.045 0.000 2.013 217 L HA 0.010 4.351 4.340 0.001 0.000 0.212 217 L C 1.658 178.479 176.870 -0.081 0.000 1.073 217 L CA 1.740 56.606 54.840 0.043 0.000 0.753 217 L CB -0.637 41.469 42.059 0.079 0.000 0.890 217 L HN 0.104 nan 8.230 nan 0.000 0.432 218 L N -0.666 120.432 121.223 -0.208 0.000 2.261 218 L HA -0.134 4.206 4.340 0.001 0.000 0.216 218 L C 2.460 179.224 176.870 -0.177 0.000 1.114 218 L CA 1.519 56.129 54.840 -0.384 0.000 0.777 218 L CB -1.150 40.600 42.059 -0.515 0.000 0.910 218 L HN 0.295 nan 8.230 nan 0.000 0.440 219 S N -1.167 114.485 115.700 -0.080 0.000 2.558 219 S HA 0.174 4.645 4.470 0.001 0.000 0.217 219 S C 1.070 175.659 174.600 -0.018 0.000 0.975 219 S CA -0.139 58.043 58.200 -0.029 0.000 0.912 219 S CB -0.073 63.119 63.200 -0.014 0.000 0.776 219 S HN 0.245 nan 8.310 nan 0.000 0.526 220 L N 3.213 124.420 121.223 -0.026 0.000 2.416 220 L HA 0.255 4.596 4.340 0.001 0.000 0.243 220 L C -0.036 176.836 176.870 0.002 0.000 1.373 220 L CA 0.229 55.052 54.840 -0.029 0.000 1.227 220 L CB -0.551 41.476 42.059 -0.053 0.000 1.428 220 L HN 0.000 nan 8.230 nan 0.000 0.425 221 R N 1.139 121.651 120.500 0.021 0.000 2.539 221 R HA 0.696 5.036 4.340 0.001 0.000 0.295 221 R C -0.031 176.298 176.300 0.048 0.000 1.138 221 R CA -0.491 55.641 56.100 0.054 0.000 0.936 221 R CB 1.949 32.285 30.300 0.061 0.000 1.182 221 R HN 0.442 nan 8.270 nan 0.000 0.459 222 G N 1.100 109.946 108.800 0.077 0.000 2.552 222 G HA2 0.342 4.302 3.960 0.001 0.000 0.137 222 G HA3 0.342 4.302 3.960 0.001 0.000 0.137 222 G C -0.631 174.338 174.900 0.115 0.000 1.135 222 G CA -0.143 44.994 45.100 0.062 0.000 1.047 222 G HN 0.596 nan 8.290 nan 0.000 0.501 223 G N -1.042 107.806 108.800 0.079 0.000 2.531 223 G HA2 0.455 4.415 3.960 0.001 0.000 0.281 223 G HA3 0.455 4.415 3.960 0.001 0.000 0.281 223 G C 0.957 175.914 174.900 0.096 0.000 1.382 223 G CA 0.346 45.506 45.100 0.101 0.000 1.045 223 G HN 0.580 nan 8.290 nan 0.000 0.533 224 R N -0.640 119.832 120.500 -0.046 0.000 2.226 224 R HA -0.156 4.184 4.340 0.001 0.000 0.246 224 R C 2.507 178.605 176.300 -0.337 0.000 1.161 224 R CA 1.563 57.445 56.100 -0.364 0.000 0.997 224 R CB -0.606 29.344 30.300 -0.583 0.000 0.870 224 R HN 0.458 nan 8.270 nan 0.000 0.465 225 A N 0.426 123.138 122.820 -0.181 0.000 1.972 225 A HA -0.072 4.249 4.320 0.001 0.000 0.219 225 A C 2.310 179.790 177.584 -0.172 0.000 1.169 225 A CA 1.439 53.388 52.037 -0.147 0.000 0.635 225 A CB -0.484 18.466 19.000 -0.082 0.000 0.810 225 A HN 0.467 nan 8.150 nan 0.000 0.446 226 A N 0.130 122.843 122.820 -0.178 0.000 1.978 226 A HA -0.120 4.201 4.320 0.001 0.000 0.220 226 A C 2.021 179.445 177.584 -0.267 0.000 1.170 226 A CA 1.540 53.475 52.037 -0.170 0.000 0.636 226 A CB -0.614 18.329 19.000 -0.094 0.000 0.810 226 A HN 0.538 nan 8.150 nan 0.000 0.448 227 I N -0.457 119.861 120.570 -0.421 0.000 2.394 227 I HA -0.172 3.998 4.170 0.001 0.000 0.251 227 I C 2.242 178.200 176.117 -0.264 0.000 1.136 227 I CA 0.893 61.933 61.300 -0.434 0.000 1.425 227 I CB -0.324 37.332 38.000 -0.572 0.000 1.079 227 I HN 0.279 nan 8.210 nan 0.000 0.425 228 E N 1.154 121.229 120.200 -0.209 0.000 2.047 228 E HA -0.175 4.175 4.350 0.001 0.000 0.191 228 E C 1.984 178.529 176.600 -0.091 0.000 0.987 228 E CA 1.065 57.389 56.400 -0.127 0.000 0.799 228 E CB -0.415 29.222 29.700 -0.105 0.000 0.752 228 E HN 0.540 nan 8.360 nan 0.000 0.449 229 E N 1.104 121.248 120.200 -0.092 0.000 2.204 229 E HA -0.122 4.228 4.350 0.001 0.000 0.195 229 E C 1.931 178.507 176.600 -0.041 0.000 0.990 229 E CA 1.006 57.372 56.400 -0.057 0.000 0.821 229 E CB -0.243 29.425 29.700 -0.053 0.000 0.750 229 E HN 0.184 nan 8.360 nan 0.000 0.477 230 A N 1.835 124.599 122.820 -0.093 0.000 1.968 230 A HA -0.117 4.203 4.320 0.001 0.000 0.217 230 A C 2.175 179.806 177.584 0.079 0.000 1.169 230 A CA 0.756 52.751 52.037 -0.070 0.000 0.638 230 A CB -0.364 18.389 19.000 -0.412 0.000 0.812 230 A HN 0.080 nan 8.150 nan 0.000 0.446 231 R N -0.730 119.779 120.500 0.014 0.000 2.120 231 R HA -0.119 4.222 4.340 0.001 0.000 0.234 231 R C 2.147 178.480 176.300 0.055 0.000 1.123 231 R CA 1.065 57.192 56.100 0.046 0.000 0.975 231 R CB -0.473 29.826 30.300 -0.000 0.000 0.866 231 R HN 0.520 nan 8.270 nan 0.000 0.446 232 G N 0.346 109.171 108.800 0.040 0.000 2.572 232 G HA2 -0.112 3.848 3.960 0.001 0.000 0.216 232 G HA3 -0.112 3.848 3.960 0.001 0.000 0.216 232 G C 1.295 176.220 174.900 0.042 0.000 1.133 232 G CA 0.071 45.190 45.100 0.031 0.000 0.791 232 G HN 0.150 nan 8.290 nan 0.000 0.538 233 L N -0.830 120.439 121.223 0.078 0.000 2.477 233 L HA 0.447 4.787 4.340 0.001 0.000 0.220 233 L C 0.168 177.050 176.870 0.019 0.000 1.106 233 L CA 0.059 54.939 54.840 0.067 0.000 0.851 233 L CB 0.353 42.488 42.059 0.125 0.000 0.994 233 L HN 0.178 nan 8.230 nan 0.000 0.462 234 I N -1.320 119.263 120.570 0.021 0.000 2.731 234 I HA 0.153 4.323 4.170 0.001 0.000 0.289 234 I C -0.631 175.484 176.117 -0.003 0.000 1.399 234 I CA 0.078 61.357 61.300 -0.035 0.000 1.048 234 I CB 1.660 39.563 38.000 -0.161 0.000 1.345 234 I HN -0.180 nan 8.210 nan 0.000 0.425 235 Q N 4.194 123.987 119.800 -0.012 0.000 2.118 235 Q HA 0.218 4.558 4.340 0.001 0.000 0.219 235 Q C 0.048 176.044 176.000 -0.007 0.000 0.794 235 Q CA 0.162 55.965 55.803 -0.001 0.000 1.035 235 Q CB 0.893 29.633 28.738 0.002 0.000 1.177 235 Q HN 0.853 nan 8.270 nan 0.000 0.478 236 T N -2.596 111.946 114.554 -0.020 0.000 2.802 236 T HA 0.080 4.431 4.350 0.001 0.000 0.305 236 T C 1.201 175.895 174.700 -0.010 0.000 1.053 236 T CA -0.226 61.864 62.100 -0.017 0.000 1.058 236 T CB 1.498 70.349 68.868 -0.028 0.000 0.988 236 T HN 0.158 nan 8.240 nan 0.000 0.539 237 E N 0.820 121.018 120.200 -0.004 0.000 2.038 237 E HA -0.212 4.138 4.350 0.001 0.000 0.195 237 E C 2.024 178.625 176.600 0.002 0.000 1.000 237 E CA 1.382 57.783 56.400 0.003 0.000 0.803 237 E CB -0.124 29.580 29.700 0.007 0.000 0.750 237 E HN 0.702 nan 8.360 nan 0.000 0.448 238 K N -0.474 119.925 120.400 -0.003 0.000 2.103 238 K HA -0.140 4.181 4.320 0.001 0.000 0.207 238 K C 2.148 178.734 176.600 -0.022 0.000 1.048 238 K CA 1.158 57.443 56.287 -0.004 0.000 0.930 238 K CB -0.295 32.203 32.500 -0.002 0.000 0.716 238 K HN 0.224 nan 8.250 nan 0.000 0.444 239 G N 1.456 110.233 108.800 -0.038 0.000 2.402 239 G HA2 -0.224 3.736 3.960 0.001 0.000 0.216 239 G HA3 -0.224 3.736 3.960 0.001 0.000 0.216 239 G C 1.355 176.270 174.900 0.026 0.000 1.162 239 G CA 0.500 45.574 45.100 -0.044 0.000 0.777 239 G HN 0.186 nan 8.290 nan 0.000 0.539 240 K N -0.162 120.248 120.400 0.016 0.000 2.097 240 K HA -0.049 4.271 4.320 0.001 0.000 0.205 240 K C 2.787 179.398 176.600 0.017 0.000 1.050 240 K CA 1.455 57.756 56.287 0.024 0.000 0.938 240 K CB -0.211 32.299 32.500 0.017 0.000 0.718 240 K HN 0.216 nan 8.250 nan 0.000 0.442 241 T N 1.011 115.571 114.554 0.010 0.000 2.674 241 T HA -0.173 4.178 4.350 0.001 0.000 0.265 241 T C 1.948 176.644 174.700 -0.008 0.000 1.039 241 T CA 1.486 63.595 62.100 0.015 0.000 1.150 241 T CB -0.276 68.606 68.868 0.024 0.000 0.864 241 T HN 0.322 nan 8.240 nan 0.000 0.427 242 A N 1.145 123.911 122.820 -0.089 0.000 1.908 242 A HA -0.034 4.287 4.320 0.001 0.000 0.218 242 A C 2.320 179.800 177.584 -0.174 0.000 1.181 242 A CA 1.362 53.188 52.037 -0.352 0.000 0.627 242 A CB -0.960 17.689 19.000 -0.586 0.000 0.818 242 A HN 0.474 nan 8.150 nan 0.000 0.445 243 L N -0.837 120.362 121.223 -0.039 0.000 2.083 243 L HA -0.208 4.133 4.340 0.001 0.000 0.209 243 L C 3.046 179.911 176.870 -0.008 0.000 1.083 243 L CA 1.073 55.895 54.840 -0.031 0.000 0.752 243 L CB -0.420 41.638 42.059 -0.000 0.000 0.899 243 L HN 0.446 nan 8.230 nan 0.000 0.433 244 A N -0.725 122.105 122.820 0.016 0.000 1.930 244 A HA -0.103 4.218 4.320 0.001 0.000 0.217 244 A C 1.252 178.882 177.584 0.077 0.000 1.175 244 A CA 0.729 52.789 52.037 0.039 0.000 0.627 244 A CB -0.307 18.716 19.000 0.039 0.000 0.815 244 A HN 0.390 nan 8.150 nan 0.000 0.443 248 K N 0.784 121.267 120.400 0.139 0.000 2.097 248 K HA 0.119 4.439 4.320 0.001 0.000 0.206 248 K C 2.193 178.891 176.600 0.164 0.000 1.049 248 K CA 1.527 57.895 56.287 0.134 0.000 0.933 248 K CB -0.289 32.276 32.500 0.108 0.000 0.717 248 K HN 0.291 nan 8.250 nan 0.000 0.442 249 L N 0.566 121.909 121.223 0.200 0.000 2.012 249 L HA -0.198 4.142 4.340 0.001 0.000 0.210 249 L C 2.048 179.060 176.870 0.237 0.000 1.073 249 L CA 1.795 56.761 54.840 0.210 0.000 0.748 249 L CB -0.906 41.295 42.059 0.238 0.000 0.891 249 L HN 0.277 nan 8.230 nan 0.000 0.431 250 Y N 0.642 121.063 120.300 0.202 0.000 2.181 250 Y HA -0.233 4.317 4.550 0.001 0.000 0.288 250 Y C 2.419 178.406 175.900 0.144 0.000 1.146 250 Y CA 2.134 60.364 58.100 0.217 0.000 1.164 250 Y CB -0.165 38.485 38.460 0.316 0.000 0.982 250 Y HN 0.412 nan 8.280 nan 0.000 0.515 251 E N -0.844 119.440 120.200 0.139 0.000 2.051 251 E HA -0.205 4.145 4.350 0.001 0.000 0.192 251 E C 2.238 178.837 176.600 -0.001 0.000 0.991 251 E CA 1.757 58.181 56.400 0.041 0.000 0.799 251 E CB -0.314 29.438 29.700 0.085 0.000 0.748 251 E HN 0.314 nan 8.360 nan 0.000 0.449 252 V N 1.570 121.519 119.914 0.059 0.000 2.332 252 V HA -0.269 3.851 4.120 0.001 0.000 0.248 252 V C 2.323 178.507 176.094 0.150 0.000 1.055 252 V CA 1.545 63.905 62.300 0.099 0.000 1.038 252 V CB -0.485 31.439 31.823 0.168 0.000 0.651 252 V HN 0.274 nan 8.190 nan 0.000 0.450 253 L N -0.437 120.833 121.223 0.078 0.000 2.083 253 L HA -0.177 4.164 4.340 0.001 0.000 0.209 253 L C 2.599 179.454 176.870 -0.025 0.000 1.083 253 L CA 1.514 56.387 54.840 0.054 0.000 0.752 253 L CB -0.649 41.369 42.059 -0.068 0.000 0.899 253 L HN 0.409 nan 8.230 nan 0.000 0.433 254 E N -0.168 119.920 120.200 -0.187 0.000 2.058 254 E HA -0.194 4.157 4.350 0.001 0.000 0.194 254 E C 2.326 178.889 176.600 -0.062 0.000 0.997 254 E CA 1.569 57.864 56.400 -0.175 0.000 0.801 254 E CB -0.092 29.479 29.700 -0.216 0.000 0.746 254 E HN 0.377 nan 8.360 nan 0.000 0.450 255 S N 0.383 116.048 115.700 -0.058 0.000 2.383 255 S HA -0.162 4.308 4.470 0.001 0.000 0.229 255 S C 1.608 176.141 174.600 -0.112 0.000 1.030 255 S CA 1.061 59.199 58.200 -0.102 0.000 1.002 255 S CB -0.314 62.789 63.200 -0.162 0.000 0.829 255 S HN 0.303 nan 8.310 nan 0.000 0.467 256 Y N 1.317 121.609 120.300 -0.012 0.000 2.632 256 Y HA 0.187 4.738 4.550 0.000 0.000 0.301 256 Y C 1.834 177.748 175.900 0.023 0.000 1.172 256 Y CA 0.090 58.204 58.100 0.023 0.000 1.328 256 Y CB -0.599 37.902 38.460 0.068 0.000 1.016 256 Y HN 0.363 nan 8.280 nan 0.000 0.529 257 G N 0.161 109.031 108.800 0.116 0.000 2.249 257 G HA2 -0.282 3.678 3.960 0.001 0.000 0.273 257 G HA3 -0.282 3.678 3.960 0.001 0.000 0.273 257 G C 0.876 175.848 174.900 0.120 0.000 1.036 257 G CA 0.435 45.584 45.100 0.082 0.000 0.824 257 G HN 0.589 nan 8.290 nan 0.000 0.504 258 A N -0.749 122.142 122.820 0.117 0.000 2.390 258 A HA 0.675 4.996 4.320 0.001 0.000 0.232 258 A C 2.077 179.722 177.584 0.101 0.000 1.233 258 A CA 1.603 53.725 52.037 0.142 0.000 0.907 258 A CB -0.041 18.991 19.000 0.055 0.000 0.967 258 A HN 0.906 nan 8.150 nan 0.000 0.512 259 S N 1.005 116.702 115.700 -0.004 0.000 2.383 259 S HA -0.221 4.249 4.470 0.001 0.000 0.229 259 S C 1.961 176.562 174.600 0.002 0.000 1.030 259 S CA 1.873 60.034 58.200 -0.064 0.000 1.002 259 S CB -0.283 62.825 63.200 -0.153 0.000 0.829 259 S HN 0.841 nan 8.310 nan 0.000 0.467 260 E N -0.960 119.192 120.200 -0.080 0.000 2.267 260 E HA -0.198 4.152 4.350 0.001 0.000 0.197 260 E C 1.216 177.610 176.600 -0.344 0.000 0.998 260 E CA 1.359 57.619 56.400 -0.233 0.000 0.830 260 E CB -0.471 28.996 29.700 -0.389 0.000 0.751 260 E HN 0.707 nan 8.360 nan 0.000 0.491 261 Y N 1.130 121.329 120.300 -0.168 0.000 2.500 261 Y HA 0.127 4.678 4.550 0.001 0.000 0.270 261 Y C 1.043 176.837 175.900 -0.176 0.000 1.134 261 Y CA 0.031 57.971 58.100 -0.267 0.000 1.293 261 Y CB 0.723 38.954 38.460 -0.382 0.000 1.063 261 Y HN 0.016 nan 8.280 nan 0.000 0.534 262 V N -0.309 119.605 119.914 0.000 0.000 2.630 262 V HA 0.638 4.758 4.120 0.001 0.000 0.305 262 V C -0.445 175.574 176.094 -0.126 0.000 1.046 262 V CA -1.165 61.090 62.300 -0.074 0.000 0.934 262 V CB 1.730 33.490 31.823 -0.104 0.000 1.003 262 V HN 0.200 nan 8.190 nan 0.000 0.451 263 K N 2.426 122.689 120.400 -0.230 0.000 2.469 263 K HA 0.712 5.032 4.320 0.001 0.000 0.268 263 K C -1.790 174.560 176.600 -0.417 0.000 1.027 263 K CA -0.848 55.304 56.287 -0.224 0.000 0.893 263 K CB 2.143 34.615 32.500 -0.045 0.000 1.460 263 K HN 0.473 nan 8.250 nan 0.000 0.449 264 F N 0.492 120.449 119.950 0.011 0.000 2.469 264 F HA 0.313 4.840 4.527 0.001 0.000 0.332 264 F C -0.555 175.255 175.800 0.017 0.000 1.103 264 F CA -0.421 57.586 58.000 0.011 0.000 0.979 264 F CB 1.900 40.875 39.000 -0.042 0.000 1.137 264 F HN 0.611 nan 8.300 nan 0.000 0.463 265 D N 3.378 123.898 120.400 0.200 0.000 2.363 265 D HA 0.242 4.882 4.640 0.001 0.000 0.258 265 D C -0.045 176.341 176.300 0.144 0.000 1.259 265 D CA -0.244 53.843 54.000 0.145 0.000 0.921 265 D CB 0.823 41.701 40.800 0.129 0.000 1.201 265 D HN 0.287 nan 8.370 nan 0.000 0.524 266 L N 2.300 123.586 121.223 0.104 0.000 2.622 266 L HA 0.064 4.404 4.340 0.001 0.000 0.233 266 L C 2.365 179.310 176.870 0.125 0.000 1.156 266 L CA 1.137 56.033 54.840 0.094 0.000 0.866 266 L CB -0.720 41.305 42.059 -0.056 0.000 0.980 266 L HN 0.533 nan 8.230 nan 0.000 0.448 267 T N -4.069 110.541 114.554 0.093 0.000 3.129 267 T HA 0.054 4.404 4.350 0.001 0.000 0.251 267 T C 0.749 175.533 174.700 0.141 0.000 1.117 267 T CA -0.303 61.839 62.100 0.070 0.000 1.034 267 T CB -0.251 68.614 68.868 -0.005 0.000 0.968 267 T HN 0.004 nan 8.240 nan 0.000 0.526 268 L N 2.871 124.188 121.223 0.157 0.000 2.500 268 L HA 0.423 4.764 4.340 0.001 0.000 0.272 268 L C -0.798 176.176 176.870 0.173 0.000 1.149 268 L CA -0.012 54.923 54.840 0.159 0.000 0.897 268 L CB 0.523 42.666 42.059 0.140 0.000 1.178 268 L HN 0.076 nan 8.230 nan 0.000 0.473 269 V N 7.550 127.583 119.914 0.199 0.000 2.409 269 V HA 0.216 4.336 4.120 0.001 0.000 0.290 269 V C 0.835 177.117 176.094 0.314 0.000 1.017 269 V CA -0.405 62.049 62.300 0.256 0.000 0.841 269 V CB 1.501 33.506 31.823 0.304 0.000 1.003 269 V HN 0.773 nan 8.190 nan 0.000 0.426 270 L N 3.654 125.035 121.223 0.264 0.000 2.446 270 L HA 0.305 4.646 4.340 0.001 0.000 0.219 270 L C 0.839 178.055 176.870 0.577 0.000 1.116 270 L CA 0.770 55.779 54.840 0.281 0.000 0.844 270 L CB -0.001 42.027 42.059 -0.051 0.000 0.970 270 L HN 0.696 nan 8.230 nan 0.000 0.457 274 Y N 2.654 122.851 120.300 -0.173 0.000 2.145 274 Y HA 0.234 4.785 4.550 0.001 0.000 0.286 274 Y C 0.356 176.054 175.900 -0.337 0.000 1.145 274 Y CA 1.244 59.033 58.100 -0.518 0.000 1.148 274 Y CB -0.146 37.538 38.460 -1.294 0.000 0.981 274 Y HN 0.363 nan 8.280 nan 0.000 0.507 275 Y N 0.295 120.652 120.300 0.096 0.000 2.309 275 Y HA 0.175 4.726 4.550 0.001 0.000 0.327 275 Y C 1.598 177.521 175.900 0.039 0.000 1.172 275 Y CA 0.326 58.466 58.100 0.066 0.000 1.280 275 Y CB 1.116 39.666 38.460 0.150 0.000 1.234 275 Y HN 0.069 nan 8.280 nan 0.000 0.512 276 T N -2.348 112.303 114.554 0.162 0.000 2.985 276 T HA 0.512 4.862 4.350 0.001 0.000 0.254 276 T C 0.775 175.538 174.700 0.105 0.000 1.021 276 T CA 0.375 62.534 62.100 0.100 0.000 0.957 276 T CB 0.148 69.034 68.868 0.030 0.000 1.047 276 T HN 0.806 nan 8.240 nan 0.000 0.511 277 G N 1.145 109.976 108.800 0.051 0.000 3.159 277 G HA2 0.471 4.431 3.960 0.001 0.000 0.150 277 G HA3 0.471 4.431 3.960 0.001 0.000 0.150 277 G C -1.068 173.557 174.900 -0.458 0.000 1.193 277 G CA -0.191 44.793 45.100 -0.194 0.000 1.177 277 G HN 0.222 nan 8.290 nan 0.000 0.635 278 V N 1.515 121.137 119.914 -0.487 0.000 2.644 278 V HA 0.359 4.480 4.120 0.001 0.000 0.305 278 V C 0.617 176.706 176.094 -0.007 0.000 1.053 278 V CA 0.294 62.477 62.300 -0.195 0.000 1.186 278 V CB 0.236 32.081 31.823 0.037 0.000 0.895 278 V HN 0.969 nan 8.190 nan 0.000 0.490 279 V N 3.613 123.542 119.914 0.025 0.000 2.962 279 V HA 0.962 5.082 4.120 0.001 0.000 0.313 279 V C -0.844 175.293 176.094 0.072 0.000 1.099 279 V CA -0.999 61.235 62.300 -0.110 0.000 0.971 279 V CB 1.970 33.658 31.823 -0.225 0.000 1.028 279 V HN 0.796 nan 8.190 nan 0.000 0.430 280 F N 0.063 119.963 119.950 -0.083 0.000 2.668 280 F HA 0.950 5.477 4.527 0.001 0.000 0.309 280 F C -0.826 174.935 175.800 -0.066 0.000 1.117 280 F CA -0.750 57.221 58.000 -0.048 0.000 0.951 280 F CB 1.855 40.830 39.000 -0.042 0.000 1.323 280 F HN 0.889 nan 8.300 nan 0.000 0.451 281 E N 0.713 121.008 120.200 0.157 0.000 2.366 281 E HA 0.677 5.027 4.350 0.001 0.000 0.278 281 E C -1.499 175.101 176.600 -0.000 0.000 0.923 281 E CA -1.418 54.980 56.400 -0.003 0.000 0.761 281 E CB 2.251 31.878 29.700 -0.121 0.000 1.231 281 E HN 1.100 nan 8.360 nan 0.000 0.443 282 G N 1.421 110.136 108.800 -0.142 0.000 2.416 282 G HA2 0.562 4.523 3.960 0.001 0.000 0.329 282 G HA3 0.562 4.523 3.960 0.001 0.000 0.329 282 G C -1.650 173.074 174.900 -0.295 0.000 1.173 282 G CA -0.505 44.542 45.100 -0.088 0.000 0.929 282 G HN 0.362 nan 8.290 nan 0.000 0.475 283 Y N 0.134 120.475 120.300 0.068 0.000 2.425 283 Y HA 0.555 5.105 4.550 0.001 0.000 0.344 283 Y C 0.972 176.928 175.900 0.093 0.000 0.969 283 Y CA -0.422 57.708 58.100 0.049 0.000 1.052 283 Y CB 2.293 40.781 38.460 0.045 0.000 1.215 283 Y HN 0.808 nan 8.280 nan 0.000 0.451 284 G N 0.983 109.895 108.800 0.188 0.000 2.684 284 G HA2 0.004 3.964 3.960 0.001 0.000 0.255 284 G HA3 0.004 3.964 3.960 0.001 0.000 0.255 284 G C 0.668 175.678 174.900 0.182 0.000 1.219 284 G CA -0.469 44.730 45.100 0.165 0.000 0.901 284 G HN 0.840 nan 8.290 nan 0.000 0.548 285 N N -0.974 117.816 118.700 0.151 0.000 2.520 285 N HA -0.099 4.642 4.740 0.001 0.000 0.185 285 N C 1.471 177.018 175.510 0.061 0.000 1.068 285 N CA 0.678 53.789 53.050 0.101 0.000 0.911 285 N CB 0.026 38.563 38.487 0.083 0.000 0.961 285 N HN 0.525 nan 8.380 nan 0.000 0.446 286 R N 0.159 120.696 120.500 0.062 0.000 2.427 286 R HA 0.316 4.656 4.340 0.001 0.000 0.262 286 R C 0.353 176.676 176.300 0.039 0.000 0.943 286 R CA -0.244 55.879 56.100 0.038 0.000 1.081 286 R CB 0.015 30.334 30.300 0.032 0.000 1.166 286 R HN 0.123 nan 8.270 nan 0.000 0.534 287 L N -1.075 120.186 121.223 0.063 0.000 6.223 287 L HA -0.418 3.922 4.340 0.001 0.000 0.053 287 L C 1.105 178.053 176.870 0.130 0.000 2.244 287 L CA 1.399 56.280 54.840 0.068 0.000 1.647 287 L CB -1.986 40.038 42.059 -0.059 0.000 2.769 287 L HN 0.485 nan 8.230 nan 0.000 1.016 288 G N -1.763 107.086 108.800 0.082 0.000 2.553 288 G HA2 -0.079 3.881 3.960 0.001 0.000 0.242 288 G HA3 -0.079 3.881 3.960 0.001 0.000 0.242 288 G C -0.332 174.675 174.900 0.179 0.000 1.277 288 G CA 1.092 46.245 45.100 0.088 0.000 0.910 288 G HN 1.943 nan 8.290 nan 0.000 0.576 289 V N -0.919 119.055 119.914 0.099 0.000 2.715 289 V HA 0.556 4.676 4.120 0.001 0.000 0.299 289 V C -1.556 174.532 176.094 -0.010 0.000 1.054 289 V CA -0.988 61.352 62.300 0.068 0.000 1.077 289 V CB 0.620 32.430 31.823 -0.021 0.000 0.972 289 V HN 0.760 nan 8.190 nan 0.000 0.484 290 P HA 0.144 nan 4.420 nan 0.000 0.264 290 P C 0.697 177.800 177.300 -0.328 0.000 1.183 290 P CA 0.156 62.862 63.100 -0.656 0.000 0.763 290 P CB 0.393 31.701 31.700 -0.654 0.000 0.807 291 L N 1.673 122.714 121.223 -0.303 0.000 2.270 291 L HA 0.080 4.420 4.340 0.001 0.000 0.210 291 L C 1.059 177.824 176.870 -0.176 0.000 1.104 291 L CA 0.636 55.356 54.840 -0.199 0.000 0.804 291 L CB -0.364 41.583 42.059 -0.186 0.000 0.937 291 L HN 0.514 nan 8.230 nan 0.000 0.450 292 C N -2.740 116.441 119.300 -0.197 0.000 3.321 292 C HA 0.846 5.306 4.460 0.001 0.000 0.329 292 C C -0.292 174.632 174.990 -0.109 0.000 1.394 292 C CA -0.738 58.213 59.018 -0.112 0.000 1.291 292 C CB 1.406 29.080 27.740 -0.111 0.000 1.606 292 C HN 0.268 nan 8.230 nan 0.000 0.463 293 S N 0.077 115.749 115.700 -0.047 0.000 2.595 293 S HA 0.969 5.440 4.470 0.001 0.000 0.270 293 S C -0.645 173.795 174.600 -0.267 0.000 1.145 293 S CA 0.219 58.317 58.200 -0.169 0.000 0.825 293 S CB 1.031 64.127 63.200 -0.173 0.000 1.107 293 S HN 2.869 nan 8.310 nan 0.000 0.461 294 G N -0.927 107.344 108.800 -0.882 0.000 2.490 294 G HA2 0.937 4.897 3.960 0.001 0.000 0.308 294 G HA3 0.937 4.897 3.960 0.001 0.000 0.308 294 G C -0.213 174.013 174.900 -1.124 0.000 1.286 294 G CA 0.125 44.726 45.100 -0.832 0.000 0.825 294 G HN 2.292 nan 8.290 nan 0.000 0.479 295 G N -1.398 107.207 108.800 -0.326 0.000 2.369 295 G HA2 0.412 4.373 3.960 0.001 0.000 0.293 295 G HA3 0.412 4.373 3.960 0.001 0.000 0.293 295 G C -1.214 173.910 174.900 0.372 0.000 1.301 295 G CA -0.958 44.148 45.100 0.010 0.000 0.913 295 G HN 0.592 nan 8.290 nan 0.000 0.540 296 R N -0.153 120.513 120.500 0.277 0.000 2.442 296 R HA 0.344 4.684 4.340 0.001 0.000 0.291 296 R C -0.677 175.761 176.300 0.230 0.000 1.069 296 R CA 0.081 56.281 56.100 0.167 0.000 1.022 296 R CB 0.288 30.619 30.300 0.053 0.000 0.976 296 R HN 0.745 nan 8.270 nan 0.000 0.443 297 Y N -0.493 119.781 120.300 -0.044 0.000 2.511 297 Y HA 0.313 4.863 4.550 0.001 0.000 0.356 297 Y C -0.246 175.514 175.900 -0.235 0.000 1.002 297 Y CA -0.975 56.946 58.100 -0.297 0.000 1.127 297 Y CB 0.441 38.527 38.460 -0.624 0.000 1.137 297 Y HN 0.380 nan 8.280 nan 0.000 0.652 298 D N 0.974 121.254 120.400 -0.201 0.000 2.378 298 D HA -0.068 4.572 4.640 0.001 0.000 0.227 298 D C 1.031 177.257 176.300 -0.123 0.000 1.012 298 D CA 0.889 54.777 54.000 -0.187 0.000 0.905 298 D CB 0.326 41.061 40.800 -0.108 0.000 0.895 298 D HN 0.614 nan 8.370 nan 0.000 0.532 299 E N -0.306 119.827 120.200 -0.112 0.000 2.498 299 E HA 0.047 4.397 4.350 0.001 0.000 0.203 299 E C 1.733 178.303 176.600 -0.051 0.000 1.013 299 E CA -0.182 56.174 56.400 -0.073 0.000 0.927 299 E CB 0.389 30.046 29.700 -0.072 0.000 1.012 299 E HN 0.202 nan 8.360 nan 0.000 0.482 300 L N 0.835 122.042 121.223 -0.027 0.000 2.027 300 L HA -0.088 4.253 4.340 0.001 0.000 0.206 300 L C 1.878 178.849 176.870 0.168 0.000 1.074 300 L CA 1.329 56.212 54.840 0.073 0.000 0.745 300 L CB -0.420 41.741 42.059 0.170 0.000 0.898 300 L HN 0.086 nan 8.230 nan 0.000 0.433 301 L N -0.684 120.626 121.223 0.144 0.000 2.187 301 L HA -0.176 4.165 4.340 0.001 0.000 0.213 301 L C 2.513 179.475 176.870 0.153 0.000 1.100 301 L CA 1.545 56.496 54.840 0.185 0.000 0.765 301 L CB -1.466 40.654 42.059 0.103 0.000 0.904 301 L HN 0.353 nan 8.230 nan 0.000 0.437 302 S N -0.232 115.506 115.700 0.063 0.000 2.382 302 S HA -0.176 4.294 4.470 0.001 0.000 0.228 302 S C 1.809 176.354 174.600 -0.091 0.000 1.027 302 S CA 1.084 59.295 58.200 0.017 0.000 0.991 302 S CB -0.058 63.144 63.200 0.003 0.000 0.823 302 S HN 0.447 nan 8.310 nan 0.000 0.469 303 K N 0.042 120.358 120.400 -0.140 0.000 2.362 303 K HA 0.010 4.331 4.320 0.001 0.000 0.200 303 K C 0.544 176.697 176.600 -0.745 0.000 1.046 303 K CA 0.874 56.929 56.287 -0.386 0.000 0.952 303 K CB -0.134 32.151 32.500 -0.358 0.000 0.753 303 K HN 0.367 nan 8.250 nan 0.000 0.466 304 F N -0.301 119.462 119.950 -0.312 0.000 2.664 304 F HA 0.152 4.680 4.527 0.001 0.000 0.303 304 F C -0.195 175.473 175.800 -0.221 0.000 1.092 304 F CA -0.176 57.653 58.000 -0.285 0.000 1.305 304 F CB -0.097 38.861 39.000 -0.069 0.000 1.054 304 F HN 0.137 nan 8.300 nan 0.000 0.565 305 H N -0.964 118.187 119.070 0.135 0.000 3.022 305 H HA -0.201 4.355 4.556 0.000 0.000 0.258 305 H C 0.927 176.320 175.328 0.107 0.000 1.212 305 H CA 0.521 56.623 56.048 0.090 0.000 1.126 305 H CB -1.285 28.512 29.762 0.059 0.000 1.267 305 H HN 0.305 nan 8.280 nan 0.000 0.345 306 R N 1.148 121.769 120.500 0.202 0.000 2.681 306 R HA 0.240 4.580 4.340 0.001 0.000 0.277 306 R C -2.943 173.484 176.300 0.212 0.000 1.563 306 R CA -1.843 54.372 56.100 0.191 0.000 1.673 306 R CB 0.622 31.033 30.300 0.184 0.000 1.258 306 R HN -0.026 nan 8.270 nan 0.000 0.650 307 P HA 0.000 nan 4.420 nan 0.000 0.263 307 P C -1.140 176.233 177.300 0.121 0.000 1.175 307 P CA 0.457 63.623 63.100 0.109 0.000 0.761 307 P CB 1.117 32.865 31.700 0.081 0.000 0.794 308 A N 2.611 125.438 122.820 0.012 0.000 2.605 308 A HA 0.377 4.698 4.320 0.001 0.000 0.294 308 A C -1.073 176.399 177.584 -0.188 0.000 1.062 308 A CA -0.765 51.196 52.037 -0.126 0.000 0.682 308 A CB 0.972 19.714 19.000 -0.430 0.000 1.278 308 A HN 0.488 nan 8.150 nan 0.000 0.410 309 Q N -0.062 119.616 119.800 -0.205 0.000 2.394 309 Q HA 0.562 4.902 4.340 0.001 0.000 0.248 309 Q C 0.009 175.806 176.000 -0.337 0.000 0.992 309 Q CA 0.394 56.064 55.803 -0.221 0.000 0.888 309 Q CB 1.233 29.886 28.738 -0.141 0.000 1.257 309 Q HN 1.319 nan 8.270 nan 0.000 0.462 310 A N 1.154 123.705 122.820 -0.448 0.000 2.566 310 A HA 0.680 5.001 4.320 0.001 0.000 0.297 310 A C -0.944 176.234 177.584 -0.676 0.000 1.059 310 A CA -0.442 51.221 52.037 -0.623 0.000 0.691 310 A CB 2.318 20.773 19.000 -0.909 0.000 1.282 310 A HN 0.570 nan 8.150 nan 0.000 0.401 311 T N -0.486 113.907 114.554 -0.269 0.000 2.696 311 T HA 0.934 5.284 4.350 0.001 0.000 0.291 311 T C -0.030 174.865 174.700 0.324 0.000 1.095 311 T CA 0.521 62.666 62.100 0.075 0.000 1.026 311 T CB 1.653 70.612 68.868 0.152 0.000 1.390 311 T HN 2.606 nan 8.240 nan 0.000 0.513 312 G N 0.323 109.372 108.800 0.415 0.000 2.327 312 G HA2 0.478 4.438 3.960 0.001 0.000 0.291 312 G HA3 0.478 4.438 3.960 0.001 0.000 0.291 312 G C -1.983 173.154 174.900 0.395 0.000 1.290 312 G CA -0.087 45.211 45.100 0.329 0.000 0.857 312 G HN 1.304 nan 8.290 nan 0.000 0.520 313 F N -1.489 118.572 119.950 0.185 0.000 2.662 313 F HA 0.910 5.437 4.527 0.001 0.000 0.312 313 F C -0.058 175.780 175.800 0.063 0.000 1.113 313 F CA -0.807 57.264 58.000 0.119 0.000 0.951 313 F CB 1.569 40.695 39.000 0.210 0.000 1.344 313 F HN 1.165 nan 8.300 nan 0.000 0.462 314 G N 0.709 109.698 108.800 0.315 0.000 2.571 314 G HA2 0.627 4.588 3.960 0.001 0.000 0.304 314 G HA3 0.627 4.588 3.960 0.001 0.000 0.304 314 G C -2.294 172.745 174.900 0.230 0.000 1.314 314 G CA -1.160 44.075 45.100 0.224 0.000 0.975 314 G HN 0.726 nan 8.290 nan 0.000 0.485 315 V N 2.426 122.431 119.914 0.152 0.000 2.487 315 V HA 0.464 4.584 4.120 0.001 0.000 0.298 315 V C -0.212 175.907 176.094 0.042 0.000 1.028 315 V CA -1.155 61.180 62.300 0.058 0.000 0.860 315 V CB 1.709 33.542 31.823 0.016 0.000 0.991 315 V HN 0.635 nan 8.190 nan 0.000 0.427 316 R N 4.297 124.794 120.500 -0.005 0.000 2.248 316 R HA 0.305 4.645 4.340 0.001 0.000 0.337 316 R C 0.856 177.145 176.300 -0.018 0.000 1.085 316 R CA -0.297 55.793 56.100 -0.016 0.000 0.934 316 R CB 0.673 30.888 30.300 -0.141 0.000 1.034 316 R HN 0.576 nan 8.270 nan 0.000 0.465 317 I N 2.599 123.193 120.570 0.041 0.000 2.226 317 I HA -0.287 3.884 4.170 0.001 0.000 0.245 317 I C 1.745 177.896 176.117 0.055 0.000 1.100 317 I CA 1.450 62.762 61.300 0.020 0.000 1.374 317 I CB -0.762 37.264 38.000 0.043 0.000 1.057 317 I HN 0.494 nan 8.210 nan 0.000 0.413 318 D N 1.145 121.635 120.400 0.150 0.000 2.144 318 D HA -0.200 4.441 4.640 0.001 0.000 0.199 318 D C 2.196 178.570 176.300 0.123 0.000 0.984 318 D CA 1.147 55.308 54.000 0.269 0.000 0.834 318 D CB -0.934 40.002 40.800 0.227 0.000 0.955 318 D HN 0.320 nan 8.370 nan 0.000 0.465 319 L N -0.608 120.617 121.223 0.003 0.000 2.093 319 L HA -0.069 4.271 4.340 0.001 0.000 0.208 319 L C 2.484 179.328 176.870 -0.043 0.000 1.085 319 L CA 0.443 55.261 54.840 -0.036 0.000 0.755 319 L CB -0.368 41.635 42.059 -0.094 0.000 0.904 319 L HN 0.077 nan 8.230 nan 0.000 0.435 320 L N -0.487 120.697 121.223 -0.066 0.000 2.056 320 L HA -0.117 4.223 4.340 0.001 0.000 0.207 320 L C 2.374 179.181 176.870 -0.105 0.000 1.078 320 L CA 1.588 56.365 54.840 -0.105 0.000 0.749 320 L CB -0.398 41.580 42.059 -0.136 0.000 0.901 320 L HN -0.094 nan 8.230 nan 0.000 0.433 321 V N -0.042 119.807 119.914 -0.108 0.000 2.287 321 V HA -0.320 3.800 4.120 0.001 0.000 0.248 321 V C 2.538 178.587 176.094 -0.076 0.000 1.053 321 V CA 2.100 64.298 62.300 -0.171 0.000 1.027 321 V CB -0.745 30.862 31.823 -0.360 0.000 0.646 321 V HN 0.503 nan 8.190 nan 0.000 0.447 322 E N 0.266 120.477 120.200 0.018 0.000 2.065 322 E HA -0.286 4.065 4.350 0.001 0.000 0.201 322 E C 2.278 178.876 176.600 -0.003 0.000 1.016 322 E CA 1.577 57.998 56.400 0.036 0.000 0.818 322 E CB -0.385 29.344 29.700 0.047 0.000 0.749 322 E HN 0.608 nan 8.360 nan 0.000 0.453 323 A N 0.501 123.307 122.820 -0.023 0.000 2.070 323 A HA -0.114 4.207 4.320 0.001 0.000 0.220 323 A C 2.032 179.598 177.584 -0.031 0.000 1.159 323 A CA 0.950 52.972 52.037 -0.025 0.000 0.656 323 A CB -0.275 18.701 19.000 -0.040 0.000 0.800 323 A HN 0.156 nan 8.150 nan 0.000 0.453 324 L N -1.202 119.989 121.223 -0.054 0.000 2.477 324 L HA 0.127 4.467 4.340 0.001 0.000 0.220 324 L C 0.421 177.263 176.870 -0.047 0.000 1.106 324 L CA 0.490 55.294 54.840 -0.059 0.000 0.851 324 L CB -0.196 41.806 42.059 -0.096 0.000 0.994 324 L HN 0.761 nan 8.230 nan 0.000 0.462 332 G N -0.307 108.511 108.800 0.029 0.000 2.957 332 G HA2 0.282 4.243 3.960 0.001 0.000 0.636 332 G HA3 0.282 4.243 3.960 0.001 0.000 0.636 332 G C -1.477 173.504 174.900 0.135 0.000 1.401 332 G CA -0.187 44.907 45.100 -0.011 0.000 0.941 332 G HN 1.175 nan 8.290 nan 0.000 0.610 333 H N 2.395 121.398 119.070 -0.111 0.000 2.821 333 H HA 0.238 4.795 4.556 0.001 0.000 0.262 333 H C 1.274 176.592 175.328 -0.017 0.000 1.402 333 H CA -0.307 55.665 56.048 -0.127 0.000 1.293 333 H CB 1.618 31.124 29.762 -0.427 0.000 1.533 333 H HN 0.574 nan 8.280 nan 0.000 0.528 334 E N 3.361 123.639 120.200 0.131 0.000 2.171 334 E HA -0.183 4.167 4.350 0.001 0.000 0.197 334 E C -0.103 176.580 176.600 0.138 0.000 0.997 334 E CA 0.938 57.400 56.400 0.102 0.000 0.810 334 E CB 0.311 30.054 29.700 0.072 0.000 0.738 334 E HN 0.672 nan 8.360 nan 0.000 0.467 335 Q N 0.806 120.724 119.800 0.196 0.000 2.414 335 Q HA 0.036 4.377 4.340 0.001 0.000 0.288 335 Q C -0.251 175.887 176.000 0.229 0.000 1.086 335 Q CA 0.695 56.627 55.803 0.214 0.000 0.943 335 Q CB 0.607 29.511 28.738 0.278 0.000 1.282 335 Q HN -0.035 nan 8.270 nan 0.000 0.438 336 T N 0.729 115.337 114.554 0.090 0.000 2.909 336 T HA 0.392 4.742 4.350 0.001 0.000 0.286 336 T C -0.927 173.698 174.700 -0.124 0.000 1.002 336 T CA -0.589 61.523 62.100 0.020 0.000 1.074 336 T CB 0.803 69.668 68.868 -0.005 0.000 0.984 336 T HN 0.678 nan 8.240 nan 0.000 0.495 337 C N 4.627 123.804 119.300 -0.205 0.000 2.364 337 C HA 0.676 5.136 4.460 0.001 0.000 0.324 337 C C -0.544 174.304 174.990 -0.237 0.000 1.234 337 C CA -0.912 57.888 59.018 -0.365 0.000 1.417 337 C CB -1.344 25.998 27.740 -0.664 0.000 2.101 337 C HN 0.861 nan 8.230 nan 0.000 0.466 338 I N 7.064 127.532 120.570 -0.170 0.000 2.312 338 I HA 0.334 4.504 4.170 0.001 0.000 0.290 338 I C -0.324 175.763 176.117 -0.050 0.000 1.008 338 I CA -0.124 61.114 61.300 -0.103 0.000 1.226 338 I CB 1.052 39.026 38.000 -0.044 0.000 1.371 338 I HN 0.484 nan 8.210 nan 0.000 0.468 339 L N 7.651 128.793 121.223 -0.135 0.000 2.275 339 L HA 0.500 4.840 4.340 0.001 0.000 0.288 339 L C -0.433 176.479 176.870 0.068 0.000 1.046 339 L CA -0.509 54.268 54.840 -0.104 0.000 0.805 339 L CB 0.536 42.446 42.059 -0.248 0.000 1.193 339 L HN 0.484 nan 8.230 nan 0.000 0.426 340 F N 0.918 120.845 119.950 -0.038 0.000 2.593 340 F HA 0.870 5.397 4.527 0.001 0.000 0.320 340 F C -0.031 175.780 175.800 0.019 0.000 1.060 340 F CA -0.799 57.200 58.000 -0.000 0.000 0.940 340 F CB 1.498 40.492 39.000 -0.009 0.000 1.268 340 F HN 0.410 nan 8.300 nan 0.000 0.475 341 S N 0.518 116.318 115.700 0.166 0.000 2.766 341 S HA 0.337 4.807 4.470 0.001 0.000 0.307 341 S C 0.348 175.090 174.600 0.237 0.000 1.121 341 S CA -0.462 57.786 58.200 0.080 0.000 0.980 341 S CB 1.393 64.630 63.200 0.061 0.000 1.159 341 S HN 0.816 nan 8.310 nan 0.000 0.546 342 N N 0.957 119.745 118.700 0.147 0.000 2.061 342 N HA -0.168 4.573 4.740 0.001 0.000 0.193 342 N C 1.479 177.085 175.510 0.160 0.000 1.030 342 N CA 2.187 55.338 53.050 0.168 0.000 0.856 342 N CB -0.521 38.022 38.487 0.094 0.000 1.023 342 N HN 0.778 nan 8.380 nan 0.000 0.424 343 E N -0.658 119.613 120.200 0.120 0.000 2.204 343 E HA -0.063 4.287 4.350 0.001 0.000 0.194 343 E C 0.964 177.629 176.600 0.108 0.000 0.989 343 E CA 0.678 57.135 56.400 0.095 0.000 0.824 343 E CB 0.064 29.806 29.700 0.070 0.000 0.756 343 E HN 0.351 nan 8.360 nan 0.000 0.477 344 R N 0.256 120.838 120.500 0.138 0.000 2.586 344 R HA 0.200 4.540 4.340 0.001 0.000 0.336 344 R C 1.639 177.990 176.300 0.086 0.000 1.060 344 R CA -0.202 55.969 56.100 0.118 0.000 1.079 344 R CB 0.294 30.662 30.300 0.113 0.000 1.317 344 R HN -0.013 nan 8.270 nan 0.000 0.568 345 R N 0.436 120.995 120.500 0.098 0.000 2.081 345 R HA -0.153 4.187 4.340 0.001 0.000 0.235 345 R C 1.462 177.668 176.300 -0.158 0.000 1.131 345 R CA 1.517 57.538 56.100 -0.132 0.000 0.960 345 R CB -0.153 30.159 30.300 0.019 0.000 0.856 345 R HN 0.194 nan 8.270 nan 0.000 0.436 346 F N 1.970 121.843 119.950 -0.128 0.000 2.146 346 F HA -0.148 4.380 4.527 0.001 0.000 0.298 346 F C 2.324 178.056 175.800 -0.113 0.000 1.096 346 F CA 2.012 59.945 58.000 -0.113 0.000 1.275 346 F CB -0.395 38.569 39.000 -0.061 0.000 1.008 346 F HN 0.150 nan 8.300 nan 0.000 0.480 347 E N 0.158 120.323 120.200 -0.059 0.000 2.058 347 E HA -0.254 4.096 4.350 0.001 0.000 0.194 347 E C 2.248 178.726 176.600 -0.203 0.000 0.997 347 E CA 1.312 57.635 56.400 -0.128 0.000 0.801 347 E CB -0.374 29.319 29.700 -0.012 0.000 0.746 347 E HN 0.426 nan 8.360 nan 0.000 0.450 348 A N 1.060 123.755 122.820 -0.209 0.000 1.898 348 A HA -0.131 4.189 4.320 0.001 0.000 0.216 348 A C 2.215 179.613 177.584 -0.310 0.000 1.181 348 A CA 1.272 53.166 52.037 -0.238 0.000 0.620 348 A CB -0.612 18.223 19.000 -0.276 0.000 0.819 348 A HN 0.358 nan 8.150 nan 0.000 0.442 349 I N -0.534 119.793 120.570 -0.406 0.000 2.163 349 I HA -0.244 3.926 4.170 0.001 0.000 0.243 349 I C 2.607 178.532 176.117 -0.321 0.000 1.085 349 I CA 1.453 62.541 61.300 -0.353 0.000 1.347 349 I CB -0.275 37.524 38.000 -0.335 0.000 1.044 349 I HN 0.293 nan 8.210 nan 0.000 0.408 350 E N 0.429 120.372 120.200 -0.428 0.000 2.110 350 E HA -0.215 4.135 4.350 0.001 0.000 0.193 350 E C 2.061 178.526 176.600 -0.224 0.000 0.988 350 E CA 1.062 57.241 56.400 -0.369 0.000 0.804 350 E CB -0.363 29.043 29.700 -0.490 0.000 0.745 350 E HN 0.288 nan 8.360 nan 0.000 0.458 351 L N 0.898 122.002 121.223 -0.198 0.000 2.012 351 L HA -0.145 4.195 4.340 0.001 0.000 0.210 351 L C 2.177 178.979 176.870 -0.113 0.000 1.073 351 L CA 2.388 57.151 54.840 -0.129 0.000 0.748 351 L CB -0.980 41.017 42.059 -0.104 0.000 0.891 351 L HN 0.044 nan 8.230 nan 0.000 0.431 352 A N -0.624 122.118 122.820 -0.130 0.000 1.877 352 A HA -0.246 4.074 4.320 0.001 0.000 0.216 352 A C 2.479 180.006 177.584 -0.095 0.000 1.186 352 A CA 1.769 53.743 52.037 -0.105 0.000 0.620 352 A CB -0.645 18.287 19.000 -0.113 0.000 0.822 352 A HN 0.473 nan 8.150 nan 0.000 0.443 353 R N -0.404 120.026 120.500 -0.118 0.000 2.119 353 R HA -0.208 4.133 4.340 0.001 0.000 0.246 353 R C 2.310 178.563 176.300 -0.077 0.000 1.146 353 R CA 2.232 58.272 56.100 -0.099 0.000 0.962 353 R CB -0.233 29.992 30.300 -0.125 0.000 0.863 353 R HN 0.610 nan 8.270 nan 0.000 0.442 354 K N 0.192 120.543 120.400 -0.083 0.000 2.025 354 K HA -0.118 4.202 4.320 0.001 0.000 0.207 354 K C 1.693 178.265 176.600 -0.046 0.000 1.049 354 K CA 1.388 57.638 56.287 -0.061 0.000 0.933 354 K CB 0.157 32.619 32.500 -0.063 0.000 0.714 354 K HN 0.026 nan 8.250 nan 0.000 0.438 355 K N 0.484 120.855 120.400 -0.047 0.000 2.057 355 K HA -0.144 4.176 4.320 0.001 0.000 0.207 355 K C 2.160 178.744 176.600 -0.028 0.000 1.049 355 K CA 1.298 57.565 56.287 -0.034 0.000 0.931 355 K CB -0.261 32.218 32.500 -0.035 0.000 0.714 355 K HN 0.197 nan 8.250 nan 0.000 0.440 356 R N 0.857 121.336 120.500 -0.034 0.000 2.159 356 R HA -0.070 4.270 4.340 0.001 0.000 0.237 356 R C 2.329 178.617 176.300 -0.021 0.000 1.131 356 R CA 1.105 57.189 56.100 -0.026 0.000 0.982 356 R CB -0.463 29.818 30.300 -0.032 0.000 0.868 356 R HN 0.224 nan 8.270 nan 0.000 0.453 357 A N 1.074 123.880 122.820 -0.025 0.000 2.067 357 A HA -0.085 4.235 4.320 0.001 0.000 0.219 357 A C 1.273 178.849 177.584 -0.013 0.000 1.158 357 A CA 1.034 53.060 52.037 -0.019 0.000 0.661 357 A CB -0.087 18.899 19.000 -0.023 0.000 0.801 357 A HN 0.262 nan 8.150 nan 0.000 0.452 358 N N -0.902 117.790 118.700 -0.013 0.000 2.328 358 N HA 0.226 4.966 4.740 0.001 0.000 0.247 358 N C 0.845 176.352 175.510 -0.004 0.000 1.165 358 N CA 0.696 53.741 53.050 -0.008 0.000 0.873 358 N CB 0.705 39.187 38.487 -0.009 0.000 1.125 358 N HN 0.539 nan 8.380 nan 0.000 0.513 359 G N 1.302 110.100 108.800 -0.004 0.000 2.162 359 G HA2 -0.274 3.686 3.960 0.001 0.000 0.260 359 G HA3 -0.274 3.686 3.960 0.001 0.000 0.260 359 G C -0.111 174.791 174.900 0.003 0.000 0.976 359 G CA -0.061 45.039 45.100 0.001 0.000 0.655 359 G HN 0.418 nan 8.290 nan 0.000 0.533 360 E N 0.851 121.050 120.200 -0.001 0.000 2.180 360 E HA 0.529 4.879 4.350 0.001 0.000 0.283 360 E C 0.714 177.315 176.600 0.001 0.000 1.061 360 E CA 0.132 56.533 56.400 0.002 0.000 0.861 360 E CB 1.012 30.709 29.700 -0.004 0.000 1.056 360 E HN 0.583 nan 8.360 nan 0.000 0.407 361 A N 3.451 126.278 122.820 0.012 0.000 2.454 361 A HA 0.329 4.650 4.320 0.001 0.000 0.260 361 A C -0.271 177.317 177.584 0.006 0.000 1.106 361 A CA -0.357 51.688 52.037 0.013 0.000 0.780 361 A CB 0.432 19.451 19.000 0.030 0.000 1.044 361 A HN 0.403 nan 8.150 nan 0.000 0.498 362 V N 3.813 123.718 119.914 -0.016 0.000 2.577 362 V HA 0.292 4.413 4.120 0.001 0.000 0.303 362 V C -0.270 175.784 176.094 -0.066 0.000 1.042 362 V CA -0.645 61.627 62.300 -0.045 0.000 0.872 362 V CB 1.777 33.568 31.823 -0.053 0.000 0.998 362 V HN 0.622 nan 8.190 nan 0.000 0.423 363 V N 5.853 125.688 119.914 -0.131 0.000 2.385 363 V HA 0.339 4.459 4.120 0.001 0.000 0.269 363 V C -0.184 175.831 176.094 -0.131 0.000 1.043 363 V CA -0.324 61.880 62.300 -0.159 0.000 0.906 363 V CB 1.358 32.986 31.823 -0.325 0.000 0.995 363 V HN 0.639 nan 8.190 nan 0.000 0.467 364 L N 5.896 127.093 121.223 -0.043 0.000 2.262 364 L HA 0.598 4.939 4.340 0.001 0.000 0.288 364 L C -0.338 176.635 176.870 0.172 0.000 1.035 364 L CA 0.038 54.909 54.840 0.051 0.000 0.820 364 L CB 1.264 43.330 42.059 0.013 0.000 1.204 364 L HN 0.759 nan 8.230 nan 0.000 0.424 365 Q N 3.328 123.231 119.800 0.171 0.000 2.309 365 Q HA 0.300 4.641 4.340 0.001 0.000 0.270 365 Q C -1.116 174.669 176.000 -0.359 0.000 1.023 365 Q CA -0.410 55.384 55.803 -0.015 0.000 0.758 365 Q CB 1.250 29.922 28.738 -0.109 0.000 1.247 365 Q HN 0.609 nan 8.270 nan 0.000 0.455 366 D N 3.724 123.727 120.400 -0.661 0.000 2.434 366 D HA -0.060 4.580 4.640 0.001 0.000 0.252 366 D C 0.698 176.693 176.300 -0.509 0.000 1.185 366 D CA 0.086 53.431 54.000 -1.091 0.000 0.886 366 D CB 1.001 41.416 40.800 -0.641 0.000 1.148 366 D HN 0.743 nan 8.370 nan 0.000 0.483 367 L N 5.262 126.218 121.223 -0.446 0.000 2.131 367 L HA -0.092 4.249 4.340 0.001 0.000 0.210 367 L C 2.151 178.935 176.870 -0.143 0.000 1.092 367 L CA 1.969 56.686 54.840 -0.206 0.000 0.759 367 L CB -0.413 41.575 42.059 -0.119 0.000 0.903 367 L HN 0.552 nan 8.230 nan 0.000 0.435 368 A N -0.810 121.914 122.820 -0.160 0.000 2.125 368 A HA -0.030 4.290 4.320 0.001 0.000 0.219 368 A C 2.089 179.625 177.584 -0.080 0.000 1.156 368 A CA 1.272 53.251 52.037 -0.096 0.000 0.671 368 A CB -1.138 17.811 19.000 -0.085 0.000 0.794 368 A HN 0.525 nan 8.150 nan 0.000 0.459 369 G N -1.318 107.419 108.800 -0.104 0.000 3.088 369 G HA2 0.385 4.345 3.960 0.001 0.000 0.217 369 G HA3 0.385 4.345 3.960 0.001 0.000 0.217 369 G C 0.088 174.960 174.900 -0.047 0.000 1.159 369 G CA 0.299 45.358 45.100 -0.069 0.000 0.760 369 G HN 0.223 nan 8.290 nan 0.000 0.550 370 V N 1.778 121.662 119.914 -0.049 0.000 2.370 370 V HA 0.245 4.366 4.120 0.001 0.000 0.279 370 V C 1.570 177.660 176.094 -0.008 0.000 1.029 370 V CA 0.167 62.454 62.300 -0.022 0.000 0.870 370 V CB 1.063 32.873 31.823 -0.022 0.000 0.984 370 V HN 0.353 nan 8.190 nan 0.000 0.451 371 T N -0.292 114.263 114.554 0.003 0.000 2.857 371 T HA -0.054 4.296 4.350 0.001 0.000 0.266 371 T C 0.598 175.306 174.700 0.014 0.000 1.048 371 T CA 1.084 63.188 62.100 0.006 0.000 1.139 371 T CB 0.034 68.906 68.868 0.008 0.000 0.874 371 T HN 0.558 nan 8.240 nan 0.000 0.455 372 D N 0.696 121.109 120.400 0.023 0.000 2.378 372 D HA 0.305 4.945 4.640 0.001 0.000 0.265 372 D C 0.776 177.102 176.300 0.044 0.000 1.229 372 D CA -0.533 53.485 54.000 0.030 0.000 0.914 372 D CB 1.257 42.075 40.800 0.030 0.000 1.140 372 D HN -0.005 nan 8.370 nan 0.000 0.516 373 V N 3.176 123.118 119.914 0.047 0.000 2.515 373 V HA -0.161 3.959 4.120 0.001 0.000 0.250 373 V C 1.266 177.413 176.094 0.087 0.000 1.058 373 V CA 1.820 64.160 62.300 0.066 0.000 1.064 373 V CB 0.008 31.879 31.823 0.080 0.000 0.675 373 V HN 0.419 nan 8.190 nan 0.000 0.461 374 D N 0.709 121.154 120.400 0.075 0.000 2.117 374 D HA -0.002 4.639 4.640 0.001 0.000 0.197 374 D C 1.278 177.618 176.300 0.067 0.000 0.987 374 D CA 1.242 55.286 54.000 0.074 0.000 0.829 374 D CB -0.434 40.396 40.800 0.051 0.000 0.961 374 D HN 0.585 nan 8.370 nan 0.000 0.460 378 S N 2.484 118.243 115.700 0.099 0.000 2.406 378 S HA 0.169 4.639 4.470 0.001 0.000 0.228 378 S C 1.321 175.924 174.600 0.004 0.000 1.020 378 S CA 0.883 59.113 58.200 0.049 0.000 0.965 378 S CB -0.402 62.812 63.200 0.025 0.000 0.798 378 S HN 0.632 nan 8.310 nan 0.000 0.488 379 N N 0.042 118.734 118.700 -0.013 0.000 2.322 379 N HA 0.109 4.849 4.740 0.001 0.000 0.194 379 N C -1.027 174.285 175.510 -0.329 0.000 1.126 379 N CA 0.250 53.165 53.050 -0.225 0.000 0.845 379 N CB 0.371 38.684 38.487 -0.289 0.000 0.976 379 N HN 0.370 nan 8.380 nan 0.000 0.475 380 Y N 0.837 121.155 120.300 0.029 0.000 2.409 380 Y HA 0.203 4.754 4.550 0.001 0.000 0.339 380 Y C 1.522 177.436 175.900 0.024 0.000 1.033 380 Y CA -0.764 57.374 58.100 0.064 0.000 1.094 380 Y CB 1.339 39.837 38.460 0.063 0.000 1.210 380 Y HN -0.196 nan 8.280 nan 0.000 0.456 381 Q N 0.897 120.798 119.800 0.169 0.000 2.096 381 Q HA -0.198 4.143 4.340 0.001 0.000 0.208 381 Q C -0.192 175.862 176.000 0.090 0.000 0.993 381 Q CA 1.741 57.601 55.803 0.095 0.000 0.862 381 Q CB 0.005 28.793 28.738 0.085 0.000 0.915 381 Q HN 0.701 nan 8.270 nan 0.000 0.416 382 D N -1.785 118.679 120.400 0.106 0.000 2.732 382 D HA 0.438 5.079 4.640 0.001 0.000 0.229 382 D C -1.591 174.732 176.300 0.039 0.000 1.152 382 D CA -0.599 53.440 54.000 0.065 0.000 0.854 382 D CB 2.047 42.873 40.800 0.043 0.000 1.590 382 D HN -0.258 nan 8.370 nan 0.000 0.468 383 V N 3.134 123.052 119.914 0.007 0.000 2.623 383 V HA 0.513 4.633 4.120 0.001 0.000 0.304 383 V C -0.391 175.639 176.094 -0.106 0.000 1.054 383 V CA -0.654 61.589 62.300 -0.094 0.000 0.882 383 V CB 1.562 33.318 31.823 -0.112 0.000 1.002 383 V HN 0.467 nan 8.190 nan 0.000 0.424 384 I N 4.533 125.000 120.570 -0.171 0.000 2.404 384 I HA 0.478 4.648 4.170 0.001 0.000 0.293 384 I C -1.012 174.998 176.117 -0.179 0.000 0.992 384 I CA -0.364 60.888 61.300 -0.081 0.000 1.149 384 I CB 1.644 39.623 38.000 -0.034 0.000 1.315 384 I HN 0.474 nan 8.210 nan 0.000 0.446 385 Y N 4.510 124.824 120.300 0.023 0.000 2.353 385 Y HA 0.339 4.889 4.550 0.001 0.000 0.340 385 Y C -0.010 175.915 175.900 0.042 0.000 0.972 385 Y CA -0.432 57.687 58.100 0.032 0.000 1.157 385 Y CB 1.253 39.727 38.460 0.023 0.000 1.157 385 Y HN 0.481 nan 8.280 nan 0.000 0.495 386 C N 6.128 125.534 119.300 0.177 0.000 2.627 386 C HA 0.477 4.937 4.460 0.001 0.000 0.369 386 C C -0.245 174.848 174.990 0.172 0.000 1.246 386 C CA -0.939 58.170 59.018 0.151 0.000 1.663 386 C CB -1.965 25.848 27.740 0.121 0.000 1.778 386 C HN 0.498 nan 8.230 nan 0.000 0.516 387 I N 1.966 122.634 120.570 0.163 0.000 2.474 387 I HA 0.789 4.960 4.170 0.001 0.000 0.294 387 I C 0.613 176.782 176.117 0.087 0.000 1.005 387 I CA 0.595 61.973 61.300 0.130 0.000 1.113 387 I CB 1.069 39.153 38.000 0.140 0.000 1.289 387 I HN 0.734 nan 8.210 nan 0.000 0.436 388 G N 0.000 108.843 108.800 0.072 0.000 5.446 388 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 388 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 388 G CA 0.000 45.131 45.100 0.051 0.000 0.502 388 G HN 0.000 nan 8.290 nan 0.000 0.925