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 3do1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGNGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSQM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.090 176.117 -0.045 0.000 1.063 1 I CA 0.000 61.232 61.300 -0.113 0.000 1.566 1 I CB 0.000 37.778 38.000 -0.370 0.000 1.214 2 T N 1.882 116.403 114.554 -0.056 0.000 2.806 2 T HA 0.835 5.185 4.350 -0.000 0.000 0.290 2 T C 0.173 174.851 174.700 -0.037 0.000 0.966 2 T CA 0.287 62.373 62.100 -0.025 0.000 1.060 2 T CB 1.103 69.960 68.868 -0.017 0.000 0.927 2 T HN 1.219 nan 8.240 nan 0.000 0.485 3 G N 1.895 110.691 108.800 -0.007 0.000 2.450 3 G HA2 0.532 4.492 3.960 -0.000 0.000 0.273 3 G HA3 0.532 4.492 3.960 -0.000 0.000 0.273 3 G C -1.325 173.604 174.900 0.047 0.000 1.221 3 G CA -0.700 44.401 45.100 0.002 0.000 0.900 3 G HN 0.661 nan 8.290 nan 0.000 0.483 4 T N 0.876 115.487 114.554 0.096 0.000 2.863 4 T HA 0.630 4.980 4.350 -0.000 0.000 0.285 4 T C -0.045 174.735 174.700 0.133 0.000 1.009 4 T CA -0.339 61.829 62.100 0.113 0.000 0.989 4 T CB 1.585 70.536 68.868 0.139 0.000 1.004 4 T HN 0.526 nan 8.240 nan 0.000 0.455 5 S N 2.391 118.148 115.700 0.095 0.000 2.516 5 S HA 0.429 4.899 4.470 -0.000 0.000 0.282 5 S C 0.522 175.195 174.600 0.122 0.000 1.286 5 S CA -0.343 57.912 58.200 0.092 0.000 1.066 5 S CB 0.572 63.801 63.200 0.048 0.000 0.884 5 S HN 0.809 nan 8.310 nan 0.000 0.491 6 T N 1.767 116.416 114.554 0.157 0.000 2.864 6 T HA 0.653 5.003 4.350 -0.000 0.000 0.289 6 T C -1.400 173.380 174.700 0.133 0.000 1.082 6 T CA -0.636 61.568 62.100 0.174 0.000 1.009 6 T CB 1.073 70.123 68.868 0.303 0.000 1.234 6 T HN 0.277 nan 8.240 nan 0.000 0.526 7 V N 2.117 122.094 119.914 0.106 0.000 2.443 7 V HA 0.719 4.839 4.120 -0.000 0.000 0.293 7 V C 0.858 176.985 176.094 0.055 0.000 1.021 7 V CA -0.506 61.837 62.300 0.070 0.000 0.848 7 V CB 1.028 32.879 31.823 0.047 0.000 0.998 7 V HN 1.097 nan 8.190 nan 0.000 0.424 8 G N 2.450 111.290 108.800 0.066 0.000 2.613 8 G HA2 0.719 4.679 3.960 -0.000 0.000 0.303 8 G HA3 0.719 4.679 3.960 -0.000 0.000 0.303 8 G C -1.129 173.792 174.900 0.035 0.000 1.312 8 G CA -0.711 44.438 45.100 0.080 0.000 1.036 8 G HN 0.757 nan 8.290 nan 0.000 0.513 9 V N -1.003 118.931 119.914 0.033 0.000 2.932 9 V HA 0.907 5.027 4.120 -0.000 0.000 0.307 9 V C 0.067 175.947 176.094 -0.357 0.000 1.147 9 V CA 0.570 62.822 62.300 -0.079 0.000 0.951 9 V CB 1.740 33.584 31.823 0.036 0.000 1.031 9 V HN 1.591 nan 8.190 nan 0.000 0.426 10 G N 4.448 112.963 108.800 -0.476 0.000 2.619 10 G HA2 0.652 4.612 3.960 -0.000 0.000 0.305 10 G HA3 0.652 4.612 3.960 -0.000 0.000 0.305 10 G C -1.838 172.830 174.900 -0.386 0.000 1.330 10 G CA -1.009 43.593 45.100 -0.829 0.000 0.789 10 G HN 0.811 nan 8.290 nan 0.000 0.487 11 R N -0.677 119.700 120.500 -0.205 0.000 2.494 11 R HA 0.614 4.954 4.340 -0.000 0.000 0.305 11 R C 0.666 176.916 176.300 -0.084 0.000 0.959 11 R CA 0.112 56.217 56.100 0.009 0.000 0.864 11 R CB 1.499 31.939 30.300 0.233 0.000 1.159 11 R HN 0.844 nan 8.270 nan 0.000 0.446 12 G N 0.815 109.544 108.800 -0.118 0.000 2.563 12 G HA2 0.117 4.077 3.960 -0.000 0.000 0.283 12 G HA3 0.117 4.077 3.960 -0.000 0.000 0.283 12 G C 0.748 175.616 174.900 -0.052 0.000 1.309 12 G CA -0.623 44.394 45.100 -0.138 0.000 1.022 12 G HN 0.448 nan 8.290 nan 0.000 0.501 13 V N -0.009 119.880 119.914 -0.042 0.000 2.469 13 V HA -0.126 3.993 4.120 -0.000 0.000 0.251 13 V C 2.496 178.606 176.094 0.028 0.000 1.064 13 V CA 1.341 63.644 62.300 0.005 0.000 1.066 13 V CB -0.515 31.315 31.823 0.012 0.000 0.667 13 V HN 0.464 nan 8.190 nan 0.000 0.461 14 L N 0.042 121.281 121.223 0.027 0.000 2.591 14 L HA 0.281 4.621 4.340 -0.000 0.000 0.228 14 L C 1.703 178.586 176.870 0.021 0.000 1.133 14 L CA 0.825 55.682 54.840 0.029 0.000 0.880 14 L CB -0.470 41.609 42.059 0.034 0.000 1.033 14 L HN 0.566 nan 8.230 nan 0.000 0.450 15 G N 0.749 109.562 108.800 0.020 0.000 2.159 15 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.256 15 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.256 15 G C -0.059 174.853 174.900 0.020 0.000 0.977 15 G CA 0.274 45.392 45.100 0.030 0.000 0.652 15 G HN 0.537 nan 8.290 nan 0.000 0.531 16 D N 0.175 120.571 120.400 -0.007 0.000 2.304 16 D HA 0.425 5.064 4.640 -0.000 0.000 0.250 16 D C 0.231 176.500 176.300 -0.052 0.000 1.107 16 D CA -0.358 53.623 54.000 -0.031 0.000 0.885 16 D CB 1.142 41.913 40.800 -0.049 0.000 1.192 16 D HN 0.433 nan 8.370 nan 0.000 0.436 17 Q N 1.202 120.987 119.800 -0.025 0.000 2.261 17 Q HA 0.285 4.624 4.340 -0.000 0.000 0.252 17 Q C -0.570 175.359 176.000 -0.118 0.000 0.915 17 Q CA -0.675 55.127 55.803 -0.002 0.000 0.915 17 Q CB 0.784 29.582 28.738 0.100 0.000 1.204 17 Q HN 0.582 nan 8.270 nan 0.000 0.421 18 K N 2.240 122.527 120.400 -0.187 0.000 2.551 18 K HA 0.393 4.713 4.320 -0.000 0.000 0.269 18 K C -1.328 175.168 176.600 -0.173 0.000 0.949 18 K CA -0.948 55.169 56.287 -0.285 0.000 0.849 18 K CB 0.971 33.021 32.500 -0.750 0.000 1.411 18 K HN 0.443 nan 8.250 nan 0.000 0.432 19 N N 1.804 120.471 118.700 -0.055 0.000 2.529 19 N HA 0.437 5.177 4.740 -0.000 0.000 0.278 19 N C -0.193 175.363 175.510 0.077 0.000 1.146 19 N CA -0.341 52.716 53.050 0.013 0.000 0.980 19 N CB 0.678 39.194 38.487 0.047 0.000 1.124 19 N HN 0.593 nan 8.380 nan 0.000 0.458 20 I N -1.767 118.813 120.570 0.015 0.000 2.582 20 I HA 0.469 4.639 4.170 -0.000 0.000 0.292 20 I C -0.703 175.429 176.117 0.026 0.000 1.066 20 I CA -1.114 60.206 61.300 0.032 0.000 1.053 20 I CB 1.854 39.799 38.000 -0.093 0.000 1.241 20 I HN 0.130 nan 8.210 nan 0.000 0.421 21 N N 3.645 122.376 118.700 0.052 0.000 2.475 21 N HA 0.401 5.141 4.740 -0.000 0.000 0.267 21 N C -0.185 175.393 175.510 0.113 0.000 1.169 21 N CA 0.172 53.256 53.050 0.057 0.000 0.947 21 N CB 0.995 39.477 38.487 -0.008 0.000 1.061 21 N HN 0.851 nan 8.380 nan 0.000 0.466 22 T N -1.553 113.064 114.554 0.106 0.000 2.858 22 T HA 0.615 4.965 4.350 -0.000 0.000 0.285 22 T C -0.421 174.391 174.700 0.187 0.000 1.052 22 T CA -0.856 61.329 62.100 0.142 0.000 1.009 22 T CB 1.632 70.639 68.868 0.232 0.000 1.241 22 T HN 0.175 nan 8.240 nan 0.000 0.542 23 T N 1.423 116.127 114.554 0.249 0.000 2.841 23 T HA 0.462 4.812 4.350 -0.000 0.000 0.285 23 T C -1.856 173.043 174.700 0.331 0.000 0.991 23 T CA -0.452 61.792 62.100 0.239 0.000 0.966 23 T CB 0.849 69.802 68.868 0.142 0.000 0.962 23 T HN 0.620 nan 8.240 nan 0.000 0.438 24 Y N 2.518 122.888 120.300 0.117 0.000 2.326 24 Y HA 0.593 5.143 4.550 -0.000 0.000 0.337 24 Y C 0.021 175.916 175.900 -0.007 0.000 1.023 24 Y CA -0.539 57.520 58.100 -0.069 0.000 1.143 24 Y CB 1.089 39.413 38.460 -0.227 0.000 1.183 24 Y HN 0.589 nan 8.280 nan 0.000 0.485 25 S N 4.684 119.900 115.700 -0.806 0.000 2.325 25 S HA 0.353 4.823 4.470 -0.000 0.000 0.228 25 S C 0.056 174.329 174.600 -0.545 0.000 0.942 25 S CA 0.241 58.023 58.200 -0.696 0.000 1.070 25 S CB -0.198 62.871 63.200 -0.218 0.000 1.232 25 S HN 1.024 nan 8.310 nan 0.000 0.405 26 T N 2.500 116.539 114.554 -0.858 0.000 12.724 26 T HA -0.273 4.077 4.350 -0.000 0.000 0.418 26 T C 0.081 174.529 174.700 -0.421 0.000 1.446 26 T CA 2.191 64.024 62.100 -0.445 0.000 2.382 26 T CB -1.632 67.118 68.868 -0.196 0.000 2.829 26 T HN 0.696 nan 8.240 nan 0.000 0.744 27 Y N -0.137 119.992 120.300 -0.284 0.000 2.534 27 Y HA 0.603 5.153 4.550 -0.000 0.000 0.329 27 Y C -0.012 175.674 175.900 -0.357 0.000 1.154 27 Y CA -1.176 56.741 58.100 -0.305 0.000 1.192 27 Y CB 0.763 38.899 38.460 -0.540 0.000 1.275 27 Y HN 0.231 nan 8.280 nan 0.000 0.491 28 Y N 0.954 121.347 120.300 0.154 0.000 2.383 28 Y HA 0.297 4.847 4.550 -0.000 0.000 0.344 28 Y C -0.967 174.970 175.900 0.061 0.000 0.986 28 Y CA -0.695 57.537 58.100 0.220 0.000 1.175 28 Y CB 0.024 38.647 38.460 0.271 0.000 1.152 28 Y HN 0.369 nan 8.280 nan 0.000 0.511 29 Y N 2.442 122.936 120.300 0.324 0.000 2.361 29 Y HA 0.335 4.885 4.550 -0.000 0.000 0.332 29 Y C 0.146 176.108 175.900 0.103 0.000 1.101 29 Y CA -1.146 57.081 58.100 0.211 0.000 1.137 29 Y CB 0.978 39.498 38.460 0.101 0.000 1.207 29 Y HN 0.422 nan 8.280 nan 0.000 0.463 30 L N 3.965 125.265 121.223 0.130 0.000 2.505 30 L HA 0.075 4.415 4.340 -0.000 0.000 0.275 30 L C -0.148 176.576 176.870 -0.243 0.000 1.264 30 L CA 0.530 55.141 54.840 -0.382 0.000 1.148 30 L CB -0.502 41.173 42.059 -0.640 0.000 1.377 30 L HN 0.591 nan 8.230 nan 0.000 0.442 31 Q N 2.106 121.849 119.800 -0.096 0.000 2.295 31 Q HA 0.158 4.498 4.340 -0.000 0.000 0.259 31 Q C -1.411 174.524 176.000 -0.108 0.000 0.966 31 Q CA -0.698 54.997 55.803 -0.179 0.000 0.763 31 Q CB 1.982 30.612 28.738 -0.181 0.000 1.283 31 Q HN 0.319 nan 8.270 nan 0.000 0.445 32 D N 3.070 123.380 120.400 -0.150 0.000 2.396 32 D HA 0.178 4.818 4.640 -0.000 0.000 0.225 32 D C -0.175 175.977 176.300 -0.248 0.000 1.121 32 D CA -0.170 53.739 54.000 -0.151 0.000 0.853 32 D CB 0.811 41.457 40.800 -0.258 0.000 1.043 32 D HN 0.648 nan 8.370 nan 0.000 0.500 33 N N 1.217 119.821 118.700 -0.160 0.000 2.461 33 N HA -0.069 4.670 4.740 -0.000 0.000 0.188 33 N C 1.457 176.896 175.510 -0.118 0.000 1.134 33 N CA 0.700 53.671 53.050 -0.132 0.000 0.878 33 N CB 0.381 38.831 38.487 -0.062 0.000 0.972 33 N HN 0.489 nan 8.380 nan 0.000 0.456 34 T N -1.943 112.528 114.554 -0.138 0.000 3.067 34 T HA 0.113 4.463 4.350 -0.000 0.000 0.261 34 T C 0.739 175.324 174.700 -0.193 0.000 1.110 34 T CA 0.171 62.197 62.100 -0.123 0.000 1.113 34 T CB 0.127 68.939 68.868 -0.094 0.000 0.917 34 T HN -0.007 nan 8.240 nan 0.000 0.499 35 R N 1.255 121.552 120.500 -0.339 0.000 2.275 35 R HA 0.555 4.895 4.340 -0.000 0.000 0.326 35 R C 1.202 177.168 176.300 -0.556 0.000 0.973 35 R CA -0.036 55.656 56.100 -0.680 0.000 0.854 35 R CB 1.122 30.753 30.300 -1.115 0.000 1.156 35 R HN 0.406 nan 8.270 nan 0.000 0.487 36 G N 2.926 111.573 108.800 -0.257 0.000 2.596 36 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.295 36 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.295 36 G C 0.357 175.237 174.900 -0.033 0.000 1.240 36 G CA 0.212 45.290 45.100 -0.036 0.000 0.985 36 G HN 0.613 nan 8.290 nan 0.000 0.555 37 N N 3.141 121.853 118.700 0.020 0.000 2.434 37 N HA 0.413 5.152 4.740 -0.000 0.000 0.196 37 N C 0.993 176.605 175.510 0.169 0.000 1.183 37 N CA 1.796 54.896 53.050 0.083 0.000 0.849 37 N CB 0.075 38.621 38.487 0.098 0.000 0.992 37 N HN 1.927 nan 8.380 nan 0.000 0.460 38 G N 0.235 109.048 108.800 0.022 0.000 2.539 38 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.686 38 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.686 38 G C -1.195 173.624 174.900 -0.135 0.000 1.258 38 G CA -0.944 44.059 45.100 -0.161 0.000 0.846 38 G HN 0.089 nan 8.290 nan 0.000 0.647 39 I N 0.547 120.885 120.570 -0.386 0.000 2.406 39 I HA 0.586 4.756 4.170 -0.000 0.000 0.290 39 I C -0.567 175.413 176.117 -0.229 0.000 0.999 39 I CA -0.628 60.574 61.300 -0.163 0.000 1.124 39 I CB 1.433 39.272 38.000 -0.268 0.000 1.289 39 I HN 0.343 nan 8.210 nan 0.000 0.441 40 F N 3.301 123.367 119.950 0.192 0.000 2.493 40 F HA 0.485 5.012 4.527 0.000 0.000 0.329 40 F C 0.178 176.082 175.800 0.174 0.000 1.126 40 F CA -0.656 57.430 58.000 0.144 0.000 0.937 40 F CB 2.251 41.328 39.000 0.129 0.000 1.146 40 F HN 0.227 nan 8.300 nan 0.000 0.442 41 T N 2.515 117.173 114.554 0.174 0.000 2.824 41 T HA 0.535 4.885 4.350 -0.000 0.000 0.282 41 T C -1.284 173.474 174.700 0.097 0.000 0.993 41 T CA -0.691 61.527 62.100 0.197 0.000 0.967 41 T CB 0.849 69.772 68.868 0.092 0.000 0.960 41 T HN 0.258 nan 8.240 nan 0.000 0.441 42 Y N 0.772 121.256 120.300 0.307 0.000 2.509 42 Y HA 0.477 5.027 4.550 -0.000 0.000 0.341 42 Y C 0.155 176.305 175.900 0.417 0.000 1.038 42 Y CA -1.337 56.961 58.100 0.330 0.000 1.089 42 Y CB 1.255 39.843 38.460 0.213 0.000 1.241 42 Y HN 0.478 nan 8.280 nan 0.000 0.468 43 D N 1.113 121.827 120.400 0.523 0.000 2.313 43 D HA 0.387 5.027 4.640 -0.000 0.000 0.239 43 D C 0.327 176.786 176.300 0.265 0.000 1.142 43 D CA -0.034 54.201 54.000 0.391 0.000 0.847 43 D CB 1.588 42.386 40.800 -0.002 0.000 1.082 43 D HN 0.690 nan 8.370 nan 0.000 0.480 44 A N 4.017 127.002 122.820 0.275 0.000 2.208 44 A HA 0.020 4.340 4.320 -0.000 0.000 0.209 44 A C 0.990 178.643 177.584 0.115 0.000 1.161 44 A CA 0.213 52.370 52.037 0.200 0.000 0.782 44 A CB -0.371 18.788 19.000 0.264 0.000 0.816 44 A HN 0.769 nan 8.150 nan 0.000 0.477 45 K N -2.462 117.972 120.400 0.058 0.000 3.016 45 K HA -0.290 4.030 4.320 -0.000 0.000 0.262 45 K C -0.427 176.086 176.600 -0.144 0.000 1.043 45 K CA 0.715 56.921 56.287 -0.135 0.000 0.761 45 K CB -2.222 30.234 32.500 -0.073 0.000 1.230 45 K HN 0.616 nan 8.250 nan 0.000 0.485 46 Y N -3.402 116.995 120.300 0.163 0.000 4.907 46 Y HA -0.340 4.209 4.550 -0.000 0.000 0.246 46 Y C 0.739 176.630 175.900 -0.016 0.000 0.968 46 Y CA 1.080 59.232 58.100 0.085 0.000 1.961 46 Y CB -1.667 36.838 38.460 0.076 0.000 1.487 46 Y HN 0.261 nan 8.280 nan 0.000 0.575 47 R N 0.076 120.621 120.500 0.074 0.000 2.608 47 R HA 0.652 4.992 4.340 -0.000 0.000 0.255 47 R C 1.359 177.555 176.300 -0.172 0.000 1.086 47 R CA 0.277 56.361 56.100 -0.026 0.000 1.125 47 R CB 0.341 30.645 30.300 0.008 0.000 1.193 47 R HN 0.248 nan 8.270 nan 0.000 0.553 48 T N -3.951 110.490 114.554 -0.188 0.000 3.092 48 T HA 0.029 4.379 4.350 -0.000 0.000 0.258 48 T C 0.526 175.265 174.700 0.065 0.000 1.031 48 T CA -0.411 61.559 62.100 -0.217 0.000 0.925 48 T CB -0.214 68.474 68.868 -0.300 0.000 1.036 48 T HN 0.606 nan 8.240 nan 0.000 0.544 49 T N 1.857 116.433 114.554 0.037 0.000 2.814 49 T HA 0.619 4.969 4.350 -0.000 0.000 0.297 49 T C -0.175 174.561 174.700 0.061 0.000 0.956 49 T CA -0.703 61.423 62.100 0.044 0.000 1.123 49 T CB 0.537 69.416 68.868 0.018 0.000 0.902 49 T HN 0.308 nan 8.240 nan 0.000 0.528 50 L N 4.931 126.172 121.223 0.029 0.000 2.342 50 L HA 0.446 4.786 4.340 -0.000 0.000 0.271 50 L C -1.042 175.762 176.870 -0.109 0.000 1.008 50 L CA -2.477 52.345 54.840 -0.030 0.000 0.818 50 L CB 2.375 44.406 42.059 -0.047 0.000 1.296 50 L HN 0.479 nan 8.230 nan 0.000 0.427 51 P HA 0.098 nan 4.420 nan 0.000 0.236 51 P C 0.616 177.848 177.300 -0.113 0.000 1.177 51 P CA 0.787 63.684 63.100 -0.339 0.000 0.773 51 P CB 0.748 31.864 31.700 -0.973 0.000 0.878 52 G N 0.684 109.480 108.800 -0.007 0.000 2.482 52 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.214 52 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.214 52 G C -0.606 174.429 174.900 0.225 0.000 1.271 52 G CA -0.129 45.042 45.100 0.118 0.000 0.944 52 G HN 0.545 nan 8.290 nan 0.000 0.568 53 S N -0.513 115.340 115.700 0.256 0.000 2.475 53 S HA 0.657 5.127 4.470 -0.000 0.000 0.298 53 S C -0.046 174.727 174.600 0.289 0.000 1.119 53 S CA -0.253 58.095 58.200 0.246 0.000 1.085 53 S CB 1.952 65.196 63.200 0.073 0.000 1.028 53 S HN 1.838 nan 8.310 nan 0.000 0.489 54 L N 4.345 125.686 121.223 0.196 0.000 2.601 54 L HA 0.111 4.451 4.340 -0.000 0.000 0.277 54 L C 0.160 177.116 176.870 0.144 0.000 1.219 54 L CA 0.059 54.843 54.840 -0.094 0.000 0.915 54 L CB -0.143 41.875 42.059 -0.067 0.000 1.160 54 L HN 0.869 nan 8.230 nan 0.000 0.494 55 W N 7.105 128.391 121.300 -0.024 0.000 2.381 55 W HA 0.416 5.076 4.660 -0.000 0.000 0.321 55 W C -0.536 175.990 176.519 0.013 0.000 1.407 55 W CA -0.217 57.144 57.345 0.027 0.000 1.274 55 W CB 0.559 30.023 29.460 0.006 0.000 1.310 55 W HN 0.740 nan 8.180 nan 0.000 0.551 56 A N 5.805 128.497 122.820 -0.214 0.000 2.355 56 A HA 0.455 4.775 4.320 -0.000 0.000 0.317 56 A C -1.203 176.226 177.584 -0.258 0.000 1.094 56 A CA -0.570 51.188 52.037 -0.464 0.000 0.764 56 A CB 1.646 20.073 19.000 -0.955 0.000 1.230 56 A HN 0.599 nan 8.150 nan 0.000 0.448 57 D N 1.698 122.095 120.400 -0.006 0.000 2.934 57 D HA 0.497 5.137 4.640 -0.000 0.000 0.230 57 D C 0.699 177.157 176.300 0.263 0.000 1.204 57 D CA 0.141 54.183 54.000 0.072 0.000 0.873 57 D CB 2.396 43.096 40.800 -0.166 0.000 1.645 57 D HN 0.448 nan 8.370 nan 0.000 0.502 58 A N 2.960 125.912 122.820 0.221 0.000 1.968 58 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 58 A C 1.132 178.853 177.584 0.228 0.000 1.169 58 A CA 1.740 53.917 52.037 0.233 0.000 0.638 58 A CB -0.007 19.068 19.000 0.125 0.000 0.812 58 A HN 0.648 nan 8.150 nan 0.000 0.446 59 D N -4.176 116.234 120.400 0.017 0.000 2.520 59 D HA 0.063 4.703 4.640 -0.000 0.000 0.223 59 D C 0.337 176.329 176.300 -0.512 0.000 1.186 59 D CA 0.203 54.115 54.000 -0.145 0.000 0.821 59 D CB -0.667 40.077 40.800 -0.094 0.000 1.072 59 D HN 0.109 nan 8.370 nan 0.000 0.518 60 N N 0.213 118.518 118.700 -0.658 0.000 2.782 60 N HA -0.191 4.549 4.740 -0.000 0.000 0.251 60 N C -1.175 174.121 175.510 -0.357 0.000 1.101 60 N CA 0.802 53.484 53.050 -0.613 0.000 0.764 60 N CB -1.095 36.770 38.487 -1.037 0.000 1.122 60 N HN 0.558 nan 8.380 nan 0.000 0.561 61 Q N -0.558 118.934 119.800 -0.514 0.000 2.330 61 Q HA 0.431 4.771 4.340 -0.000 0.000 0.269 61 Q C -0.727 174.928 176.000 -0.575 0.000 1.022 61 Q CA -0.443 55.164 55.803 -0.326 0.000 0.796 61 Q CB 0.864 29.591 28.738 -0.017 0.000 1.271 61 Q HN 0.218 nan 8.270 nan 0.000 0.450 62 F N 1.944 121.565 119.950 -0.548 0.000 2.530 62 F HA 0.319 4.846 4.527 -0.000 0.000 0.318 62 F C -0.101 175.433 175.800 -0.442 0.000 1.356 62 F CA -0.325 57.454 58.000 -0.368 0.000 1.135 62 F CB 0.314 39.109 39.000 -0.342 0.000 1.315 62 F HN 0.546 nan 8.300 nan 0.000 0.549 63 F N 0.460 120.470 119.950 0.099 0.000 2.678 63 F HA 0.429 4.956 4.527 -0.000 0.000 0.305 63 F C 1.435 177.286 175.800 0.086 0.000 1.090 63 F CA -0.562 57.481 58.000 0.073 0.000 1.272 63 F CB -0.306 38.715 39.000 0.034 0.000 1.060 63 F HN 0.148 nan 8.300 nan 0.000 0.576 64 A N 0.294 123.264 122.820 0.251 0.000 2.407 64 A HA 0.349 4.669 4.320 -0.000 0.000 0.248 64 A C 1.618 179.348 177.584 0.242 0.000 1.082 64 A CA 0.394 52.572 52.037 0.235 0.000 0.785 64 A CB 0.210 19.356 19.000 0.244 0.000 1.020 64 A HN 0.352 nan 8.150 nan 0.000 0.489 65 S N 1.133 116.969 115.700 0.226 0.000 2.374 65 S HA -0.288 4.182 4.470 -0.000 0.000 0.227 65 S C 1.704 176.485 174.600 0.302 0.000 1.037 65 S CA 1.976 60.310 58.200 0.224 0.000 1.024 65 S CB -0.847 62.471 63.200 0.197 0.000 0.861 65 S HN 0.836 nan 8.310 nan 0.000 0.456 66 Y N 2.975 123.428 120.300 0.254 0.000 2.256 66 Y HA -0.124 4.426 4.550 -0.000 0.000 0.288 66 Y C 1.660 177.887 175.900 0.544 0.000 1.155 66 Y CA 1.801 60.130 58.100 0.382 0.000 1.203 66 Y CB -0.465 38.147 38.460 0.253 0.000 0.980 66 Y HN 0.253 nan 8.280 nan 0.000 0.530 67 D N -0.365 120.293 120.400 0.429 0.000 2.183 67 D HA -0.114 4.526 4.640 -0.000 0.000 0.203 67 D C 2.316 178.543 176.300 -0.120 0.000 0.969 67 D CA 1.109 55.231 54.000 0.204 0.000 0.842 67 D CB -0.601 40.360 40.800 0.269 0.000 0.957 67 D HN 0.431 nan 8.370 nan 0.000 0.484 68 A N 1.837 124.642 122.820 -0.024 0.000 1.884 68 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 68 A C -0.153 177.303 177.584 -0.213 0.000 1.197 68 A CA 1.750 53.730 52.037 -0.095 0.000 0.637 68 A CB -1.633 17.366 19.000 -0.001 0.000 0.827 68 A HN 0.213 nan 8.150 nan 0.000 0.450 69 P HA -0.079 nan 4.420 nan 0.000 0.217 69 P C 1.713 178.752 177.300 -0.434 0.000 1.150 69 P CA 1.838 64.737 63.100 -0.335 0.000 0.832 69 P CB -0.136 31.300 31.700 -0.440 0.000 0.787 70 A N -0.452 122.007 122.820 -0.602 0.000 1.877 70 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 70 A C 2.337 179.555 177.584 -0.610 0.000 1.186 70 A CA 1.868 53.444 52.037 -0.767 0.000 0.620 70 A CB -1.762 16.213 19.000 -1.708 0.000 0.822 70 A HN 0.001 nan 8.150 nan 0.000 0.443 71 V N 0.802 120.367 119.914 -0.582 0.000 2.252 71 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 71 V C 2.271 178.139 176.094 -0.376 0.000 1.056 71 V CA 2.540 64.552 62.300 -0.479 0.000 1.022 71 V CB -0.865 30.716 31.823 -0.404 0.000 0.641 71 V HN 0.518 nan 8.190 nan 0.000 0.445 72 D N -0.049 120.119 120.400 -0.386 0.000 2.117 72 D HA -0.076 4.564 4.640 -0.000 0.000 0.198 72 D C 2.243 178.344 176.300 -0.332 0.000 0.982 72 D CA 1.595 55.318 54.000 -0.461 0.000 0.828 72 D CB -0.444 40.194 40.800 -0.269 0.000 0.967 72 D HN 0.423 nan 8.370 nan 0.000 0.464 73 A N 0.346 122.982 122.820 -0.307 0.000 1.908 73 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 73 A C 2.080 179.629 177.584 -0.057 0.000 1.181 73 A CA 2.074 53.953 52.037 -0.264 0.000 0.627 73 A CB -0.892 17.924 19.000 -0.306 0.000 0.818 73 A HN 0.303 nan 8.150 nan 0.000 0.445 74 H N -2.523 116.425 119.070 -0.203 0.000 2.299 74 H HA -0.139 4.417 4.556 -0.000 0.000 0.302 74 H C 1.883 177.128 175.328 -0.138 0.000 1.078 74 H CA 2.143 58.092 56.048 -0.165 0.000 1.323 74 H CB -0.480 29.119 29.762 -0.271 0.000 1.381 74 H HN 0.541 nan 8.280 nan 0.000 0.498 75 Y N -0.327 119.809 120.300 -0.273 0.000 2.128 75 Y HA -0.321 4.228 4.550 -0.000 0.000 0.284 75 Y C 1.756 177.534 175.900 -0.203 0.000 1.154 75 Y CA 1.918 59.820 58.100 -0.331 0.000 1.149 75 Y CB -0.416 37.752 38.460 -0.487 0.000 0.976 75 Y HN 0.261 nan 8.280 nan 0.000 0.505 76 Y N -0.625 119.709 120.300 0.057 0.000 2.373 76 Y HA -0.035 4.515 4.550 -0.000 0.000 0.293 76 Y C 2.506 178.404 175.900 -0.003 0.000 1.129 76 Y CA 0.369 58.485 58.100 0.027 0.000 1.226 76 Y CB -1.355 37.134 38.460 0.048 0.000 1.000 76 Y HN 0.233 nan 8.280 nan 0.000 0.549 77 A N 0.321 123.212 122.820 0.119 0.000 1.908 77 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 77 A C 2.670 180.284 177.584 0.051 0.000 1.181 77 A CA 1.901 54.001 52.037 0.106 0.000 0.627 77 A CB -1.410 17.643 19.000 0.088 0.000 0.818 77 A HN 0.447 nan 8.150 nan 0.000 0.445 78 G N -0.565 108.164 108.800 -0.118 0.000 2.421 78 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.216 78 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.216 78 G C 1.522 176.411 174.900 -0.018 0.000 1.171 78 G CA 1.288 46.295 45.100 -0.156 0.000 0.775 78 G HN 0.333 nan 8.290 nan 0.000 0.543 79 V N 1.071 120.952 119.914 -0.056 0.000 2.332 79 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 79 V C 3.170 179.369 176.094 0.176 0.000 1.055 79 V CA 2.385 64.738 62.300 0.088 0.000 1.038 79 V CB -0.994 30.913 31.823 0.140 0.000 0.651 79 V HN 0.403 nan 8.190 nan 0.000 0.450 80 T N -0.884 113.771 114.554 0.168 0.000 2.746 80 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 80 T C 1.752 176.610 174.700 0.263 0.000 1.039 80 T CA 2.046 64.257 62.100 0.185 0.000 1.142 80 T CB -0.420 68.574 68.868 0.210 0.000 0.866 80 T HN 0.582 nan 8.240 nan 0.000 0.444 81 Y N 2.451 122.830 120.300 0.130 0.000 2.165 81 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 81 Y C 1.977 177.908 175.900 0.052 0.000 1.155 81 Y CA 1.620 59.781 58.100 0.102 0.000 1.164 81 Y CB -0.433 38.045 38.460 0.030 0.000 0.978 81 Y HN 0.135 nan 8.280 nan 0.000 0.513 82 D N -0.876 119.654 120.400 0.217 0.000 2.097 82 D HA -0.234 4.406 4.640 -0.000 0.000 0.195 82 D C 1.942 178.137 176.300 -0.174 0.000 0.989 82 D CA 1.694 55.756 54.000 0.104 0.000 0.827 82 D CB -1.003 39.936 40.800 0.231 0.000 0.966 82 D HN 0.510 nan 8.370 nan 0.000 0.456 83 Y N 0.661 120.673 120.300 -0.479 0.000 2.040 83 Y HA -0.374 4.176 4.550 -0.000 0.000 0.275 83 Y C 2.194 177.710 175.900 -0.641 0.000 1.171 83 Y CA 1.777 59.302 58.100 -0.958 0.000 1.123 83 Y CB -0.734 37.206 38.460 -0.866 0.000 0.963 83 Y HN -0.028 nan 8.280 nan 0.000 0.493 84 Y N 0.533 120.597 120.300 -0.393 0.000 2.224 84 Y HA -0.197 4.353 4.550 -0.000 0.000 0.289 84 Y C 2.679 178.268 175.900 -0.518 0.000 1.146 84 Y CA 2.017 59.848 58.100 -0.448 0.000 1.182 84 Y CB -0.528 37.773 38.460 -0.266 0.000 0.983 84 Y HN 0.179 nan 8.280 nan 0.000 0.524 85 K N -0.025 120.148 120.400 -0.379 0.000 2.031 85 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 85 K C 1.609 178.028 176.600 -0.302 0.000 1.049 85 K CA 1.576 57.647 56.287 -0.360 0.000 0.939 85 K CB -0.028 32.225 32.500 -0.412 0.000 0.717 85 K HN 0.211 nan 8.250 nan 0.000 0.438 86 N N 0.135 118.642 118.700 -0.322 0.000 2.300 86 N HA -0.081 4.659 4.740 -0.000 0.000 0.179 86 N C 1.754 177.044 175.510 -0.367 0.000 1.016 86 N CA 0.971 53.872 53.050 -0.249 0.000 0.876 86 N CB 0.122 38.545 38.487 -0.106 0.000 0.979 86 N HN 0.036 nan 8.380 nan 0.000 0.432 87 V N 0.449 119.964 119.914 -0.665 0.000 2.500 87 V HA -0.035 4.085 4.120 -0.000 0.000 0.243 87 V C 1.214 176.755 176.094 -0.922 0.000 1.039 87 V CA 1.116 62.889 62.300 -0.878 0.000 1.053 87 V CB -0.276 30.707 31.823 -1.400 0.000 0.695 87 V HN 0.345 nan 8.190 nan 0.000 0.463 88 H N -0.770 117.927 119.070 -0.622 0.000 2.672 88 H HA 0.259 4.815 4.556 -0.000 0.000 0.277 88 H C 0.843 175.919 175.328 -0.421 0.000 1.074 88 H CA 0.084 55.747 56.048 -0.641 0.000 1.173 88 H CB 0.025 29.061 29.762 -1.209 0.000 1.558 88 H HN 0.424 nan 8.280 nan 0.000 0.539 89 N N 1.679 120.228 118.700 -0.252 0.000 2.716 89 N HA -0.229 4.511 4.740 -0.000 0.000 0.250 89 N C -0.252 175.174 175.510 -0.139 0.000 1.033 89 N CA 0.297 53.245 53.050 -0.170 0.000 0.727 89 N CB -0.805 37.615 38.487 -0.111 0.000 0.950 89 N HN 0.398 nan 8.380 nan 0.000 0.541 90 R N 0.677 121.072 120.500 -0.176 0.000 2.338 90 R HA 0.410 4.749 4.340 -0.000 0.000 0.317 90 R C -0.449 175.703 176.300 -0.246 0.000 0.968 90 R CA -0.694 55.317 56.100 -0.148 0.000 0.849 90 R CB 0.622 30.860 30.300 -0.104 0.000 1.128 90 R HN 0.222 nan 8.270 nan 0.000 0.448 91 L N 4.404 125.496 121.223 -0.218 0.000 2.270 91 L HA 0.218 4.558 4.340 -0.000 0.000 0.286 91 L C 0.462 177.194 176.870 -0.229 0.000 1.059 91 L CA -0.014 54.680 54.840 -0.243 0.000 0.839 91 L CB 0.887 42.884 42.059 -0.104 0.000 1.221 91 L HN 0.957 nan 8.230 nan 0.000 0.431 92 S N 1.860 117.380 115.700 -0.299 0.000 3.460 92 S HA -0.301 4.169 4.470 -0.000 0.000 0.637 92 S C 0.909 175.320 174.600 -0.316 0.000 2.505 92 S CA 1.189 59.297 58.200 -0.155 0.000 2.686 92 S CB -0.355 62.799 63.200 -0.077 0.000 0.330 92 S HN 0.714 nan 8.310 nan 0.000 1.795 93 Y N 0.931 121.067 120.300 -0.274 0.000 2.373 93 Y HA 0.141 4.691 4.550 -0.000 0.000 0.293 93 Y C 1.880 177.486 175.900 -0.490 0.000 1.129 93 Y CA 1.362 59.206 58.100 -0.427 0.000 1.226 93 Y CB -0.601 37.592 38.460 -0.446 0.000 1.000 93 Y HN 0.626 nan 8.280 nan 0.000 0.549 94 D N -0.454 119.451 120.400 -0.825 0.000 2.339 94 D HA 0.124 4.764 4.640 -0.000 0.000 0.217 94 D C 1.827 177.943 176.300 -0.307 0.000 1.050 94 D CA 0.549 54.124 54.000 -0.708 0.000 0.856 94 D CB -0.166 40.066 40.800 -0.947 0.000 0.922 94 D HN 0.534 nan 8.370 nan 0.000 0.518 95 G N 1.000 109.631 108.800 -0.282 0.000 2.162 95 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.260 95 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.260 95 G C 0.557 175.374 174.900 -0.138 0.000 0.976 95 G CA 0.400 45.399 45.100 -0.167 0.000 0.655 95 G HN 0.529 nan 8.290 nan 0.000 0.533 96 N N 0.384 118.977 118.700 -0.177 0.000 2.433 96 N HA 0.217 4.957 4.740 -0.000 0.000 0.270 96 N C 0.599 176.043 175.510 -0.111 0.000 1.354 96 N CA 0.300 53.280 53.050 -0.116 0.000 0.889 96 N CB -0.452 37.983 38.487 -0.086 0.000 1.285 96 N HN 0.416 nan 8.380 nan 0.000 0.503 97 N N -0.437 118.197 118.700 -0.111 0.000 2.741 97 N HA -0.221 4.519 4.740 -0.000 0.000 0.250 97 N C -0.555 174.902 175.510 -0.089 0.000 1.115 97 N CA 0.322 53.357 53.050 -0.025 0.000 0.724 97 N CB -0.753 37.755 38.487 0.035 0.000 1.090 97 N HN 0.404 nan 8.380 nan 0.000 0.558 98 A N 0.384 123.038 122.820 -0.277 0.000 2.587 98 A HA 0.411 4.731 4.320 -0.000 0.000 0.233 98 A C 1.036 178.566 177.584 -0.090 0.000 1.049 98 A CA 0.635 52.493 52.037 -0.299 0.000 0.754 98 A CB 0.229 18.774 19.000 -0.758 0.000 0.977 98 A HN 0.536 nan 8.150 nan 0.000 0.509 99 A N 2.282 125.162 122.820 0.099 0.000 2.498 99 A HA 0.462 4.782 4.320 -0.000 0.000 0.239 99 A C 0.129 177.965 177.584 0.419 0.000 1.068 99 A CA 0.089 52.300 52.037 0.290 0.000 0.766 99 A CB -0.208 18.978 19.000 0.311 0.000 1.003 99 A HN 0.742 nan 8.150 nan 0.000 0.497 100 I N 2.765 123.614 120.570 0.465 0.000 2.339 100 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 100 I C 0.377 176.795 176.117 0.501 0.000 0.994 100 I CA -0.060 61.543 61.300 0.506 0.000 1.191 100 I CB 1.168 39.402 38.000 0.389 0.000 1.343 100 I HN 0.661 nan 8.210 nan 0.000 0.458 101 R N 4.386 125.156 120.500 0.451 0.000 2.494 101 R HA 0.677 5.017 4.340 -0.000 0.000 0.305 101 R C -1.032 175.479 176.300 0.350 0.000 0.959 101 R CA -0.635 55.731 56.100 0.444 0.000 0.864 101 R CB 2.247 32.729 30.300 0.304 0.000 1.159 101 R HN 0.517 nan 8.270 nan 0.000 0.446 102 S N 0.590 116.544 115.700 0.424 0.000 2.536 102 S HA 0.480 4.950 4.470 -0.000 0.000 0.287 102 S C -0.877 173.949 174.600 0.377 0.000 1.101 102 S CA -0.727 57.685 58.200 0.354 0.000 0.950 102 S CB 2.219 65.678 63.200 0.432 0.000 1.056 102 S HN 0.447 nan 8.310 nan 0.000 0.481 103 S N 1.661 117.499 115.700 0.231 0.000 2.502 103 S HA 0.716 5.186 4.470 -0.000 0.000 0.304 103 S C -0.145 174.607 174.600 0.253 0.000 1.097 103 S CA -0.739 57.606 58.200 0.242 0.000 1.045 103 S CB 1.401 64.659 63.200 0.097 0.000 1.019 103 S HN 0.681 nan 8.310 nan 0.000 0.481 104 V N 0.450 120.519 119.914 0.258 0.000 3.177 104 V HA 0.669 4.788 4.120 -0.000 0.000 0.319 104 V C 0.047 176.250 176.094 0.183 0.000 1.125 104 V CA -0.728 61.657 62.300 0.142 0.000 1.029 104 V CB 0.775 32.523 31.823 -0.125 0.000 1.119 104 V HN 0.999 nan 8.190 nan 0.000 0.452 105 H N -1.346 117.849 119.070 0.208 0.000 2.770 105 H HA -0.216 4.340 4.556 -0.000 0.000 0.309 105 H C -0.479 175.013 175.328 0.273 0.000 1.206 105 H CA 1.207 57.382 56.048 0.211 0.000 1.147 105 H CB -1.700 28.049 29.762 -0.021 0.000 1.422 105 H HN 0.931 nan 8.280 nan 0.000 0.420 106 Y N 1.242 121.681 120.300 0.231 0.000 2.436 106 Y HA 0.306 4.856 4.550 -0.000 0.000 0.336 106 Y C 1.152 177.152 175.900 0.166 0.000 1.049 106 Y CA 1.189 59.371 58.100 0.137 0.000 1.294 106 Y CB 0.582 39.054 38.460 0.019 0.000 1.179 106 Y HN 0.524 nan 8.280 nan 0.000 0.520 107 S N 3.539 119.035 115.700 -0.341 0.000 3.307 107 S HA -0.275 4.195 4.470 -0.000 0.000 0.634 107 S C -0.834 173.827 174.600 0.102 0.000 2.711 107 S CA 0.877 58.934 58.200 -0.238 0.000 2.940 107 S CB -0.617 62.299 63.200 -0.473 0.000 0.331 107 S HN 0.879 nan 8.310 nan 0.000 1.766 108 Q N 0.323 120.167 119.800 0.074 0.000 2.331 108 Q HA 0.503 4.843 4.340 -0.000 0.000 0.267 108 Q C 0.641 176.713 176.000 0.120 0.000 1.006 108 Q CA 0.015 55.856 55.803 0.063 0.000 0.818 108 Q CB 1.498 30.225 28.738 -0.018 0.000 1.276 108 Q HN 1.612 nan 8.270 nan 0.000 0.450 109 G N 2.301 111.179 108.800 0.130 0.000 2.390 109 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.299 109 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.299 109 G C -0.551 174.479 174.900 0.217 0.000 1.002 109 G CA 0.435 45.627 45.100 0.153 0.000 0.979 109 G HN 0.624 nan 8.290 nan 0.000 0.513 110 Y N 0.890 121.275 120.300 0.141 0.000 2.436 110 Y HA 0.393 4.943 4.550 -0.000 0.000 0.343 110 Y C 0.689 176.679 175.900 0.149 0.000 1.008 110 Y CA -1.298 56.899 58.100 0.162 0.000 1.241 110 Y CB 0.570 39.170 38.460 0.233 0.000 1.153 110 Y HN 0.139 nan 8.280 nan 0.000 0.521 111 N N 5.941 124.439 118.700 -0.337 0.000 2.802 111 N HA 0.057 4.797 4.740 -0.000 0.000 0.288 111 N C -0.826 174.340 175.510 -0.572 0.000 1.268 111 N CA 0.182 53.102 53.050 -0.218 0.000 1.035 111 N CB -0.521 38.043 38.487 0.128 0.000 1.353 111 N HN 0.624 nan 8.380 nan 0.000 0.522 112 N N -0.318 117.936 118.700 -0.743 0.000 3.116 112 N HA 0.605 5.345 4.740 -0.000 0.000 0.244 112 N C -1.816 173.647 175.510 -0.078 0.000 1.485 112 N CA -0.384 52.366 53.050 -0.500 0.000 0.884 112 N CB 1.754 39.981 38.487 -0.433 0.000 1.415 112 N HN 0.063 nan 8.380 nan 0.000 0.524 113 A N 0.173 123.022 122.820 0.049 0.000 2.587 113 A HA 0.837 5.157 4.320 -0.000 0.000 0.293 113 A C -1.826 175.850 177.584 0.154 0.000 1.087 113 A CA -0.524 51.509 52.037 -0.007 0.000 0.692 113 A CB 0.957 19.919 19.000 -0.064 0.000 1.291 113 A HN 0.614 nan 8.150 nan 0.000 0.407 114 F N -2.153 117.713 119.950 -0.140 0.000 2.719 114 F HA 0.668 5.195 4.527 -0.000 0.000 0.309 114 F C -1.168 174.636 175.800 0.006 0.000 1.138 114 F CA -1.362 56.633 58.000 -0.010 0.000 0.943 114 F CB 1.013 39.988 39.000 -0.041 0.000 1.304 114 F HN 0.809 nan 8.300 nan 0.000 0.445 115 W N 5.004 126.401 121.300 0.161 0.000 2.331 115 W HA 0.293 4.953 4.660 -0.000 0.000 0.306 115 W C -0.419 176.186 176.519 0.143 0.000 1.162 115 W CA -0.491 56.901 57.345 0.079 0.000 1.232 115 W CB 1.613 31.173 29.460 0.167 0.000 1.235 115 W HN 0.853 nan 8.180 nan 0.000 0.479 116 N N 4.131 122.517 118.700 -0.524 0.000 2.268 116 N HA 0.121 4.861 4.740 -0.000 0.000 0.204 116 N C 1.108 176.279 175.510 -0.564 0.000 1.124 116 N CA 0.559 53.403 53.050 -0.344 0.000 0.838 116 N CB 0.312 38.738 38.487 -0.102 0.000 0.994 116 N HN 0.777 nan 8.380 nan 0.000 0.489 117 G N -0.966 107.178 108.800 -1.093 0.000 2.258 117 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.233 117 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.233 117 G C 0.896 175.472 174.900 -0.539 0.000 1.006 117 G CA 0.401 45.205 45.100 -0.495 0.000 0.620 117 G HN 0.427 nan 8.290 nan 0.000 0.511 118 S N -0.246 114.928 115.700 -0.876 0.000 2.670 118 S HA 0.378 4.848 4.470 -0.000 0.000 0.241 118 S C 0.547 174.697 174.600 -0.750 0.000 1.077 118 S CA 1.186 59.051 58.200 -0.559 0.000 0.899 118 S CB 0.632 63.652 63.200 -0.299 0.000 0.835 118 S HN 1.122 nan 8.310 nan 0.000 0.481 119 Q N -0.479 118.684 119.800 -1.062 0.000 2.685 119 Q HA 0.547 4.887 4.340 -0.000 0.000 0.301 119 Q C -1.477 174.292 176.000 -0.384 0.000 0.924 119 Q CA -1.064 54.433 55.803 -0.510 0.000 0.755 119 Q CB 0.656 29.240 28.738 -0.258 0.000 1.470 119 Q HN -0.060 nan 8.270 nan 0.000 0.434 120 M N 1.491 121.077 119.600 -0.023 0.000 2.235 120 M HA 0.487 4.967 4.480 -0.000 0.000 0.351 120 M C -0.924 175.086 176.300 -0.485 0.000 1.178 120 M CA -0.513 54.697 55.300 -0.150 0.000 1.143 120 M CB 1.249 33.893 32.600 0.074 0.000 1.530 120 M HN 0.586 nan 8.290 nan 0.000 0.461 121 V N 4.568 123.909 119.914 -0.956 0.000 2.638 121 V HA 0.443 4.563 4.120 -0.000 0.000 0.306 121 V C -1.505 173.939 176.094 -1.085 0.000 1.052 121 V CA -0.758 60.894 62.300 -1.079 0.000 0.885 121 V CB 1.987 32.750 31.823 -1.768 0.000 0.999 121 V HN 0.698 nan 8.190 nan 0.000 0.424 122 Y N 2.015 122.173 120.300 -0.236 0.000 2.338 122 Y HA 0.703 5.253 4.550 -0.000 0.000 0.333 122 Y C 0.854 176.833 175.900 0.131 0.000 0.968 122 Y CA -0.511 57.557 58.100 -0.053 0.000 1.123 122 Y CB 2.066 40.502 38.460 -0.039 0.000 1.165 122 Y HN 0.765 nan 8.280 nan 0.000 0.452 123 G N 1.172 110.225 108.800 0.422 0.000 2.634 123 G HA2 0.072 4.032 3.960 -0.000 0.000 0.255 123 G HA3 0.072 4.032 3.960 -0.000 0.000 0.255 123 G C 0.195 175.275 174.900 0.300 0.000 1.205 123 G CA -0.405 45.002 45.100 0.511 0.000 0.884 123 G HN 0.692 nan 8.290 nan 0.000 0.549 124 D N -0.147 120.439 120.400 0.310 0.000 2.349 124 D HA 0.198 4.837 4.640 -0.000 0.000 0.215 124 D C 1.670 178.097 176.300 0.212 0.000 1.016 124 D CA 1.208 55.357 54.000 0.248 0.000 0.870 124 D CB 0.146 41.150 40.800 0.340 0.000 0.917 124 D HN 0.883 nan 8.370 nan 0.000 0.524 125 G N 2.277 111.200 108.800 0.204 0.000 2.880 125 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.617 125 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.617 125 G C 0.208 175.219 174.900 0.186 0.000 1.493 125 G CA 0.090 45.321 45.100 0.219 0.000 0.916 125 G HN 0.217 nan 8.290 nan 0.000 0.553 126 D N -0.557 119.941 120.400 0.165 0.000 2.328 126 D HA 0.386 5.025 4.640 -0.000 0.000 0.226 126 D C 1.860 178.209 176.300 0.081 0.000 1.066 126 D CA 1.031 55.095 54.000 0.108 0.000 0.861 126 D CB -0.234 40.617 40.800 0.085 0.000 0.912 126 D HN 2.164 nan 8.370 nan 0.000 0.521 127 G N -0.113 108.744 108.800 0.095 0.000 2.179 127 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.260 127 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.260 127 G C 1.064 175.974 174.900 0.017 0.000 0.977 127 G CA 0.691 45.828 45.100 0.062 0.000 0.641 127 G HN 0.389 nan 8.290 nan 0.000 0.533 128 Q N -1.017 118.782 119.800 -0.002 0.000 2.644 128 Q HA 0.143 4.483 4.340 -0.000 0.000 0.220 128 Q C 2.411 178.320 176.000 -0.153 0.000 0.866 128 Q CA 1.537 57.302 55.803 -0.063 0.000 0.915 128 Q CB -0.736 27.974 28.738 -0.047 0.000 1.191 128 Q HN 0.381 nan 8.270 nan 0.000 0.641 129 T N 0.601 115.077 114.554 -0.129 0.000 2.896 129 T HA 0.111 4.461 4.350 -0.000 0.000 0.263 129 T C 0.066 174.472 174.700 -0.490 0.000 1.050 129 T CA 1.030 62.953 62.100 -0.295 0.000 1.140 129 T CB 0.007 68.830 68.868 -0.074 0.000 0.877 129 T HN -0.042 nan 8.240 nan 0.000 0.457 130 F N -0.165 119.777 119.950 -0.013 0.000 2.613 130 F HA 0.549 5.076 4.527 -0.000 0.000 0.310 130 F C -0.219 175.601 175.800 0.032 0.000 1.085 130 F CA -1.941 56.080 58.000 0.035 0.000 0.945 130 F CB 1.471 40.517 39.000 0.076 0.000 1.298 130 F HN -0.054 nan 8.300 nan 0.000 0.455 131 I N -0.464 120.269 120.570 0.271 0.000 3.062 131 I HA 0.660 4.830 4.170 -0.000 0.000 0.318 131 I C -2.643 173.593 176.117 0.198 0.000 1.026 131 I CA -2.794 58.619 61.300 0.189 0.000 1.096 131 I CB 0.966 39.040 38.000 0.123 0.000 1.348 131 I HN 0.228 nan 8.210 nan 0.000 0.543 132 P HA 0.012 nan 4.420 nan 0.000 0.260 132 P C 0.162 177.502 177.300 0.067 0.000 1.172 132 P CA 0.268 63.424 63.100 0.093 0.000 0.760 132 P CB 0.410 32.129 31.700 0.032 0.000 0.773 133 L N 3.047 124.307 121.223 0.062 0.000 2.313 133 L HA -0.125 4.215 4.340 -0.000 0.000 0.214 133 L C 2.228 179.117 176.870 0.032 0.000 1.119 133 L CA 1.632 56.502 54.840 0.051 0.000 0.809 133 L CB -0.988 41.060 42.059 -0.019 0.000 0.933 133 L HN 0.372 nan 8.230 nan 0.000 0.449 134 S N -0.957 114.645 115.700 -0.162 0.000 2.469 134 S HA -0.093 4.377 4.470 -0.000 0.000 0.238 134 S C 2.079 176.642 174.600 -0.061 0.000 0.998 134 S CA 0.744 58.676 58.200 -0.447 0.000 0.957 134 S CB -0.957 61.748 63.200 -0.826 0.000 0.764 134 S HN 0.404 nan 8.310 nan 0.000 0.514 135 G N 1.242 110.049 108.800 0.012 0.000 2.535 135 G HA2 0.278 4.238 3.960 -0.000 0.000 0.218 135 G HA3 0.278 4.238 3.960 -0.000 0.000 0.218 135 G C 0.542 175.513 174.900 0.118 0.000 1.122 135 G CA 0.269 45.440 45.100 0.120 0.000 0.769 135 G HN 0.734 nan 8.290 nan 0.000 0.549 136 G N -0.184 108.633 108.800 0.028 0.000 2.329 136 G HA2 0.431 4.390 3.960 -0.000 0.000 0.309 136 G HA3 0.431 4.390 3.960 -0.000 0.000 0.309 136 G C 0.698 175.445 174.900 -0.255 0.000 1.110 136 G CA -0.687 44.366 45.100 -0.080 0.000 0.923 136 G HN 0.149 nan 8.290 nan 0.000 0.430 137 I N 1.887 122.116 120.570 -0.568 0.000 2.315 137 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 137 I C 2.271 178.219 176.117 -0.280 0.000 1.117 137 I CA 1.770 62.627 61.300 -0.738 0.000 1.404 137 I CB 0.193 37.650 38.000 -0.905 0.000 1.071 137 I HN 0.596 nan 8.210 nan 0.000 0.419 138 D N 0.365 120.651 120.400 -0.190 0.000 2.144 138 D HA -0.173 4.467 4.640 -0.000 0.000 0.200 138 D C 2.080 178.391 176.300 0.018 0.000 0.978 138 D CA 1.389 55.340 54.000 -0.081 0.000 0.833 138 D CB -1.029 39.725 40.800 -0.078 0.000 0.961 138 D HN 0.300 nan 8.370 nan 0.000 0.470 139 V N 0.754 120.675 119.914 0.012 0.000 2.261 139 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 139 V C 2.848 179.064 176.094 0.203 0.000 1.047 139 V CA 1.526 63.873 62.300 0.079 0.000 1.015 139 V CB -0.553 31.316 31.823 0.077 0.000 0.642 139 V HN 0.141 nan 8.190 nan 0.000 0.446 140 V N 0.370 120.398 119.914 0.191 0.000 2.295 140 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 140 V C 2.707 178.945 176.094 0.240 0.000 1.049 140 V CA 2.163 64.642 62.300 0.299 0.000 1.024 140 V CB -1.199 30.764 31.823 0.233 0.000 0.648 140 V HN 0.565 nan 8.190 nan 0.000 0.447 141 A N -0.756 122.148 122.820 0.141 0.000 1.969 141 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 141 A C 2.077 179.746 177.584 0.142 0.000 1.169 141 A CA 2.071 54.182 52.037 0.123 0.000 0.635 141 A CB -0.864 18.146 19.000 0.016 0.000 0.810 141 A HN 0.802 nan 8.150 nan 0.000 0.445 142 H N -0.262 118.831 119.070 0.039 0.000 2.319 142 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 142 H C 1.978 177.271 175.328 -0.058 0.000 1.092 142 H CA 1.870 57.911 56.048 -0.012 0.000 1.302 142 H CB 0.122 29.895 29.762 0.019 0.000 1.373 142 H HN 0.395 nan 8.280 nan 0.000 0.497 143 E N 0.440 120.835 120.200 0.324 0.000 2.047 143 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 143 E C 2.371 179.055 176.600 0.140 0.000 0.987 143 E CA 0.657 57.259 56.400 0.338 0.000 0.799 143 E CB -0.547 29.331 29.700 0.297 0.000 0.752 143 E HN 0.397 nan 8.360 nan 0.000 0.449 144 L N 1.488 122.766 121.223 0.091 0.000 2.079 144 L HA -0.121 4.218 4.340 -0.000 0.000 0.210 144 L C 2.106 178.847 176.870 -0.216 0.000 1.081 144 L CA 1.794 56.594 54.840 -0.067 0.000 0.752 144 L CB -0.987 41.128 42.059 0.094 0.000 0.896 144 L HN 0.055 nan 8.230 nan 0.000 0.433 145 T N -1.603 112.894 114.554 -0.096 0.000 2.833 145 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 145 T C 1.721 176.286 174.700 -0.226 0.000 1.054 145 T CA 1.271 63.303 62.100 -0.113 0.000 1.135 145 T CB -0.391 68.502 68.868 0.043 0.000 0.869 145 T HN 0.421 nan 8.240 nan 0.000 0.466 146 H N 1.173 120.120 119.070 -0.204 0.000 2.387 146 H HA 0.039 4.595 4.556 -0.000 0.000 0.299 146 H C 2.555 177.572 175.328 -0.520 0.000 1.099 146 H CA 1.322 57.250 56.048 -0.200 0.000 1.315 146 H CB -0.646 29.158 29.762 0.069 0.000 1.380 146 H HN 0.419 nan 8.280 nan 0.000 0.513 147 A N 0.500 122.699 122.820 -1.034 0.000 1.877 147 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 147 A C 2.879 180.249 177.584 -0.358 0.000 1.186 147 A CA 1.593 52.871 52.037 -1.265 0.000 0.620 147 A CB -0.876 16.784 19.000 -2.234 0.000 0.822 147 A HN 0.219 nan 8.150 nan 0.000 0.443 148 V N -0.099 119.616 119.914 -0.332 0.000 2.282 148 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 148 V C 2.763 178.806 176.094 -0.086 0.000 1.057 148 V CA 2.605 64.771 62.300 -0.223 0.000 1.032 148 V CB -1.371 30.188 31.823 -0.440 0.000 0.645 148 V HN 0.620 nan 8.190 nan 0.000 0.447 149 T N -0.652 113.855 114.554 -0.078 0.000 2.684 149 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 149 T C 1.678 176.384 174.700 0.010 0.000 1.036 149 T CA 1.713 63.800 62.100 -0.022 0.000 1.148 149 T CB -0.475 68.398 68.868 0.007 0.000 0.863 149 T HN 0.452 nan 8.240 nan 0.000 0.436 150 D N 0.127 120.560 120.400 0.056 0.000 2.172 150 D HA -0.098 4.542 4.640 -0.000 0.000 0.196 150 D C 1.335 177.644 176.300 0.016 0.000 0.999 150 D CA 1.279 55.335 54.000 0.092 0.000 0.856 150 D CB -0.229 40.723 40.800 0.254 0.000 0.934 150 D HN 0.500 nan 8.370 nan 0.000 0.453 151 Y N -0.632 119.679 120.300 0.018 0.000 2.457 151 Y HA 0.094 4.644 4.550 -0.000 0.000 0.263 151 Y C 1.941 177.821 175.900 -0.033 0.000 1.164 151 Y CA 0.625 58.739 58.100 0.023 0.000 1.274 151 Y CB 0.372 38.867 38.460 0.058 0.000 1.097 151 Y HN 0.036 nan 8.280 nan 0.000 0.523 152 T N -4.583 110.000 114.554 0.047 0.000 3.066 152 T HA 0.335 4.685 4.350 -0.000 0.000 0.176 152 T C 2.096 176.765 174.700 -0.053 0.000 0.826 152 T CA 0.419 62.497 62.100 -0.037 0.000 1.280 152 T CB -0.735 68.067 68.868 -0.109 0.000 2.214 152 T HN -0.101 nan 8.240 nan 0.000 0.399 153 A N 1.062 123.847 122.820 -0.058 0.000 1.930 153 A HA 0.431 4.751 4.320 -0.000 0.000 0.217 153 A C 2.206 179.766 177.584 -0.040 0.000 1.175 153 A CA 1.676 53.685 52.037 -0.046 0.000 0.627 153 A CB -1.655 17.326 19.000 -0.031 0.000 0.815 153 A HN 2.001 nan 8.150 nan 0.000 0.443 154 G N -1.210 107.564 108.800 -0.043 0.000 2.176 154 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.252 154 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.252 154 G C 0.064 174.921 174.900 -0.071 0.000 1.024 154 G CA 0.208 45.277 45.100 -0.050 0.000 0.755 154 G HN 0.545 nan 8.290 nan 0.000 0.507 155 L N 0.126 121.297 121.223 -0.087 0.000 2.667 155 L HA 0.075 4.415 4.340 -0.000 0.000 0.278 155 L C 1.504 178.257 176.870 -0.195 0.000 1.217 155 L CA 0.074 54.852 54.840 -0.102 0.000 0.935 155 L CB 0.184 42.197 42.059 -0.076 0.000 1.193 155 L HN 0.210 nan 8.230 nan 0.000 0.493 156 I N 3.836 124.349 120.570 -0.096 0.000 2.710 156 I HA -0.146 4.024 4.170 -0.000 0.000 0.286 156 I C 0.198 176.282 176.117 -0.055 0.000 1.181 156 I CA 0.319 61.590 61.300 -0.048 0.000 1.430 156 I CB 0.106 38.117 38.000 0.019 0.000 1.367 156 I HN 0.383 nan 8.210 nan 0.000 0.577 157 Y N 5.787 126.104 120.300 0.028 0.000 3.028 157 Y HA 0.203 4.753 4.550 -0.000 0.000 0.381 157 Y C 0.570 176.487 175.900 0.028 0.000 1.139 157 Y CA 0.180 58.293 58.100 0.021 0.000 2.013 157 Y CB -0.419 38.040 38.460 -0.002 0.000 2.146 157 Y HN 0.517 nan 8.280 nan 0.000 0.412 158 Q N 0.860 120.740 119.800 0.134 0.000 2.386 158 Q HA 0.246 4.586 4.340 -0.000 0.000 0.274 158 Q C -0.516 175.530 176.000 0.076 0.000 1.011 158 Q CA -0.674 55.191 55.803 0.104 0.000 0.867 158 Q CB 1.240 30.029 28.738 0.084 0.000 1.409 158 Q HN 0.477 nan 8.270 nan 0.000 0.395 159 N N 1.229 119.971 118.700 0.070 0.000 1.175 159 N HA -0.309 4.431 4.740 -0.000 0.000 0.114 159 N C 0.472 175.998 175.510 0.028 0.000 0.804 159 N CA 1.736 54.805 53.050 0.033 0.000 0.858 159 N CB -0.608 37.880 38.487 0.000 0.000 1.032 159 N HN 0.814 nan 8.380 nan 0.000 0.617 160 E N 0.476 120.651 120.200 -0.042 0.000 2.106 160 E HA -0.052 4.298 4.350 -0.000 0.000 0.192 160 E C 1.866 178.573 176.600 0.179 0.000 0.984 160 E CA 1.481 57.839 56.400 -0.070 0.000 0.806 160 E CB -0.139 29.396 29.700 -0.274 0.000 0.750 160 E HN 0.418 nan 8.360 nan 0.000 0.458 161 S N 0.297 116.064 115.700 0.112 0.000 2.359 161 S HA -0.161 4.309 4.470 -0.000 0.000 0.224 161 S C 2.044 176.703 174.600 0.098 0.000 1.035 161 S CA 1.219 59.483 58.200 0.106 0.000 1.018 161 S CB -0.529 62.699 63.200 0.048 0.000 0.876 161 S HN 0.488 nan 8.310 nan 0.000 0.448 162 G N 1.001 109.852 108.800 0.086 0.000 2.408 162 G HA2 0.012 3.972 3.960 -0.000 0.000 0.217 162 G HA3 0.012 3.972 3.960 -0.000 0.000 0.217 162 G C 1.536 176.508 174.900 0.119 0.000 1.150 162 G CA 0.834 45.980 45.100 0.075 0.000 0.776 162 G HN 0.575 nan 8.290 nan 0.000 0.542 163 A N 0.746 123.684 122.820 0.197 0.000 1.933 163 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 163 A C 2.372 180.120 177.584 0.272 0.000 1.175 163 A CA 1.211 53.415 52.037 0.277 0.000 0.628 163 A CB -0.321 18.957 19.000 0.464 0.000 0.814 163 A HN 0.373 nan 8.150 nan 0.000 0.444 164 I N -0.075 120.678 120.570 0.305 0.000 2.252 164 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 164 I C 2.504 178.707 176.117 0.143 0.000 1.102 164 I CA 1.273 62.695 61.300 0.204 0.000 1.385 164 I CB -0.454 37.675 38.000 0.215 0.000 1.064 164 I HN 0.396 nan 8.210 nan 0.000 0.414 165 N N 1.091 119.854 118.700 0.105 0.000 2.021 165 N HA -0.259 4.481 4.740 -0.000 0.000 0.198 165 N C 1.795 177.389 175.510 0.141 0.000 1.041 165 N CA 1.812 54.906 53.050 0.074 0.000 0.862 165 N CB -0.141 38.303 38.487 -0.071 0.000 1.048 165 N HN 0.246 nan 8.380 nan 0.000 0.427 166 E N 0.562 120.862 120.200 0.167 0.000 2.058 166 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 166 E C 1.875 178.531 176.600 0.092 0.000 0.997 166 E CA 1.176 57.678 56.400 0.171 0.000 0.801 166 E CB -0.541 29.223 29.700 0.106 0.000 0.746 166 E HN 0.498 nan 8.360 nan 0.000 0.450 167 A N 1.354 124.230 122.820 0.093 0.000 1.902 167 A HA -0.149 4.170 4.320 -0.000 0.000 0.217 167 A C 2.237 179.821 177.584 0.000 0.000 1.181 167 A CA 1.007 53.075 52.037 0.052 0.000 0.623 167 A CB -0.462 18.565 19.000 0.045 0.000 0.818 167 A HN 0.153 nan 8.150 nan 0.000 0.443 168 I N 0.139 120.740 120.570 0.052 0.000 2.208 168 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 168 I C 2.571 178.720 176.117 0.053 0.000 1.097 168 I CA 1.818 63.179 61.300 0.103 0.000 1.363 168 I CB -1.348 36.783 38.000 0.218 0.000 1.051 168 I HN 0.239 nan 8.210 nan 0.000 0.413 169 S N 0.408 116.015 115.700 -0.155 0.000 2.383 169 S HA -0.156 4.314 4.470 -0.000 0.000 0.227 169 S C 1.574 176.043 174.600 -0.218 0.000 1.026 169 S CA 1.171 59.108 58.200 -0.438 0.000 0.981 169 S CB -0.147 62.202 63.200 -1.419 0.000 0.818 169 S HN 0.420 nan 8.310 nan 0.000 0.472 170 D N 1.344 121.709 120.400 -0.059 0.000 2.117 170 D HA -0.000 4.640 4.640 -0.000 0.000 0.198 170 D C 1.840 178.121 176.300 -0.030 0.000 0.982 170 D CA 0.752 54.810 54.000 0.098 0.000 0.828 170 D CB -0.327 40.553 40.800 0.133 0.000 0.967 170 D HN 0.343 nan 8.370 nan 0.000 0.464 171 I N 0.096 120.580 120.570 -0.144 0.000 2.099 171 I HA -0.284 3.886 4.170 -0.000 0.000 0.239 171 I C 2.077 177.961 176.117 -0.389 0.000 1.066 171 I CA 1.028 62.125 61.300 -0.338 0.000 1.324 171 I CB -0.266 37.364 38.000 -0.617 0.000 1.037 171 I HN -0.096 nan 8.210 nan 0.000 0.401 172 F N 0.817 120.720 119.950 -0.078 0.000 2.234 172 F HA -0.033 4.494 4.527 -0.000 0.000 0.299 172 F C 2.505 178.162 175.800 -0.238 0.000 1.087 172 F CA 1.130 59.048 58.000 -0.137 0.000 1.340 172 F CB -1.418 37.592 39.000 0.017 0.000 1.031 172 F HN 0.013 nan 8.300 nan 0.000 0.500 173 G N -0.758 108.045 108.800 0.005 0.000 2.440 173 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 173 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 173 G C 1.767 176.597 174.900 -0.116 0.000 1.154 173 G CA 1.598 46.681 45.100 -0.028 0.000 0.767 173 G HN 0.301 nan 8.290 nan 0.000 0.552 174 T N 1.194 115.667 114.554 -0.137 0.000 2.812 174 T HA 0.034 4.384 4.350 -0.000 0.000 0.264 174 T C 2.453 177.067 174.700 -0.145 0.000 1.042 174 T CA 0.719 62.708 62.100 -0.186 0.000 1.140 174 T CB -0.184 68.529 68.868 -0.260 0.000 0.870 174 T HN 0.147 nan 8.240 nan 0.000 0.445 175 L N 0.847 121.936 121.223 -0.223 0.000 2.079 175 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 175 L C 2.626 179.304 176.870 -0.320 0.000 1.081 175 L CA 0.877 55.594 54.840 -0.205 0.000 0.752 175 L CB -0.769 41.203 42.059 -0.145 0.000 0.896 175 L HN 0.150 nan 8.230 nan 0.000 0.433 176 V N -0.061 119.523 119.914 -0.549 0.000 2.343 176 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 176 V C 2.496 178.518 176.094 -0.120 0.000 1.051 176 V CA 2.019 64.046 62.300 -0.456 0.000 1.036 176 V CB -0.459 31.117 31.823 -0.412 0.000 0.654 176 V HN 0.507 nan 8.190 nan 0.000 0.451 177 E N -0.372 119.732 120.200 -0.160 0.000 2.085 177 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 177 E C 2.061 178.548 176.600 -0.188 0.000 0.994 177 E CA 1.659 57.941 56.400 -0.196 0.000 0.801 177 E CB -0.175 29.354 29.700 -0.284 0.000 0.743 177 E HN 0.598 nan 8.360 nan 0.000 0.453 178 F N -0.577 119.274 119.950 -0.164 0.000 2.186 178 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 178 F C 2.178 177.969 175.800 -0.016 0.000 1.090 178 F CA 1.240 59.173 58.000 -0.112 0.000 1.307 178 F CB -0.446 38.463 39.000 -0.153 0.000 1.019 178 F HN 0.174 nan 8.300 nan 0.000 0.489 179 Y N 0.697 121.046 120.300 0.082 0.000 2.181 179 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 179 Y C 2.293 178.224 175.900 0.052 0.000 1.146 179 Y CA 1.325 59.476 58.100 0.086 0.000 1.164 179 Y CB -0.661 37.879 38.460 0.133 0.000 0.982 179 Y HN -0.038 nan 8.280 nan 0.000 0.515 180 A N 0.115 122.944 122.820 0.014 0.000 2.121 180 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 180 A C 1.182 178.721 177.584 -0.074 0.000 1.154 180 A CA 1.052 53.058 52.037 -0.053 0.000 0.679 180 A CB -0.653 18.377 19.000 0.051 0.000 0.795 180 A HN 0.665 nan 8.150 nan 0.000 0.458 181 N N -1.159 117.497 118.700 -0.072 0.000 2.740 181 N HA -0.140 4.600 4.740 -0.000 0.000 0.248 181 N C -0.309 175.153 175.510 -0.081 0.000 1.062 181 N CA 0.956 53.964 53.050 -0.070 0.000 0.704 181 N CB -0.978 37.480 38.487 -0.049 0.000 0.968 181 N HN 0.588 nan 8.380 nan 0.000 0.547 182 K N 1.588 121.920 120.400 -0.113 0.000 2.432 182 K HA 0.142 4.462 4.320 -0.000 0.000 0.226 182 K C -0.192 176.321 176.600 -0.144 0.000 1.057 182 K CA -0.343 55.889 56.287 -0.093 0.000 1.034 182 K CB -0.176 32.285 32.500 -0.064 0.000 1.561 182 K HN 0.201 nan 8.250 nan 0.000 0.492 183 N N 2.552 121.175 118.700 -0.129 0.000 2.686 183 N HA -0.155 4.585 4.740 -0.000 0.000 0.261 183 N C -2.482 172.878 175.510 -0.251 0.000 1.001 183 N CA 0.538 53.502 53.050 -0.143 0.000 0.764 183 N CB -0.612 37.818 38.487 -0.095 0.000 0.898 183 N HN 0.473 nan 8.380 nan 0.000 0.544 184 P HA 0.262 nan 4.420 nan 0.000 0.274 184 P C -0.175 176.677 177.300 -0.747 0.000 1.231 184 P CA 0.270 62.876 63.100 -0.823 0.000 0.790 184 P CB 0.921 31.751 31.700 -1.451 0.000 0.951 185 D N -0.799 119.162 120.400 -0.732 0.000 2.779 185 D HA 0.235 4.875 4.640 -0.000 0.000 0.331 185 D C -1.201 175.024 176.300 -0.126 0.000 1.331 185 D CA -0.590 53.284 54.000 -0.210 0.000 0.866 185 D CB -0.199 40.573 40.800 -0.046 0.000 1.409 185 D HN 0.232 nan 8.370 nan 0.000 0.486 186 W N 0.213 121.604 121.300 0.151 0.000 3.015 186 W HA 0.333 4.993 4.660 -0.000 0.000 0.429 186 W C -0.141 176.414 176.519 0.060 0.000 0.976 186 W CA -0.367 57.077 57.345 0.164 0.000 2.086 186 W CB 0.541 30.121 29.460 0.199 0.000 1.125 186 W HN 0.076 nan 8.180 nan 0.000 0.721 187 E N 0.731 121.029 120.200 0.163 0.000 2.222 187 E HA 0.397 4.747 4.350 -0.000 0.000 0.267 187 E C -0.204 176.422 176.600 0.043 0.000 0.963 187 E CA -0.790 55.678 56.400 0.114 0.000 0.837 187 E CB 2.278 32.040 29.700 0.103 0.000 1.183 187 E HN -0.207 nan 8.360 nan 0.000 0.403 188 I N 0.439 121.021 120.570 0.020 0.000 2.362 188 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 188 I C 1.119 177.206 176.117 -0.050 0.000 0.994 188 I CA -0.292 61.001 61.300 -0.012 0.000 1.158 188 I CB 0.428 38.431 38.000 0.005 0.000 1.315 188 I HN 0.811 nan 8.210 nan 0.000 0.451 189 G N 5.248 114.037 108.800 -0.019 0.000 2.143 189 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.249 189 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.249 189 G C 0.960 175.904 174.900 0.073 0.000 0.981 189 G CA 0.489 45.612 45.100 0.039 0.000 0.665 189 G HN 0.757 nan 8.290 nan 0.000 0.528 190 E N 0.717 120.935 120.200 0.030 0.000 2.209 190 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 190 E C 1.206 177.840 176.600 0.056 0.000 0.993 190 E CA 1.656 58.086 56.400 0.050 0.000 0.819 190 E CB -0.308 29.409 29.700 0.029 0.000 0.745 190 E HN 0.430 nan 8.360 nan 0.000 0.477 191 D N 0.704 121.130 120.400 0.043 0.000 2.323 191 D HA -0.039 4.601 4.640 -0.000 0.000 0.209 191 D C 1.878 178.226 176.300 0.080 0.000 0.973 191 D CA 1.355 55.378 54.000 0.038 0.000 0.874 191 D CB 0.619 41.421 40.800 0.004 0.000 0.930 191 D HN 0.353 nan 8.370 nan 0.000 0.521 192 V N -2.867 117.134 119.914 0.145 0.000 3.562 192 V HA 0.240 4.360 4.120 -0.000 0.000 0.270 192 V C 0.326 176.592 176.094 0.286 0.000 1.418 192 V CA -0.533 61.905 62.300 0.230 0.000 1.033 192 V CB -0.579 31.415 31.823 0.284 0.000 0.820 192 V HN -0.108 nan 8.190 nan 0.000 0.441 193 Y N 4.053 124.355 120.300 0.002 0.000 2.319 193 Y HA 0.453 5.003 4.550 -0.000 0.000 0.328 193 Y C 1.195 176.939 175.900 -0.259 0.000 1.133 193 Y CA 0.311 58.207 58.100 -0.341 0.000 1.265 193 Y CB 0.484 38.731 38.460 -0.355 0.000 1.218 193 Y HN 0.625 nan 8.280 nan 0.000 0.508 194 T N 5.329 119.375 114.554 -0.848 0.000 2.898 194 T HA -0.127 4.223 4.350 -0.000 0.000 0.464 194 T C -1.877 172.649 174.700 -0.289 0.000 0.778 194 T CA 0.099 61.817 62.100 -0.636 0.000 2.398 194 T CB -1.091 67.286 68.868 -0.818 0.000 1.647 194 T HN 0.679 nan 8.240 nan 0.000 0.549 195 P HA -0.040 nan 4.420 nan 0.000 0.221 195 P C 1.771 179.023 177.300 -0.080 0.000 1.145 195 P CA 1.460 64.509 63.100 -0.085 0.000 0.795 195 P CB -0.481 31.195 31.700 -0.041 0.000 0.775 196 G N -0.612 108.125 108.800 -0.106 0.000 2.650 196 G HA2 0.076 4.035 3.960 -0.000 0.000 0.214 196 G HA3 0.076 4.035 3.960 -0.000 0.000 0.214 196 G C 0.671 175.524 174.900 -0.079 0.000 1.136 196 G CA 0.067 45.118 45.100 -0.082 0.000 0.789 196 G HN 0.274 nan 8.290 nan 0.000 0.536 197 I N 1.433 121.942 120.570 -0.103 0.000 2.468 197 I HA 0.251 4.421 4.170 -0.000 0.000 0.285 197 I C -0.123 175.965 176.117 -0.050 0.000 1.039 197 I CA -0.792 60.462 61.300 -0.077 0.000 1.074 197 I CB 2.248 40.188 38.000 -0.099 0.000 1.228 197 I HN 0.007 nan 8.210 nan 0.000 0.436 198 S N 3.638 119.326 115.700 -0.020 0.000 2.601 198 S HA 0.680 5.150 4.470 -0.000 0.000 0.271 198 S C 1.069 175.683 174.600 0.023 0.000 1.305 198 S CA 0.313 58.512 58.200 -0.001 0.000 1.022 198 S CB 1.539 64.740 63.200 0.001 0.000 0.940 198 S HN 1.235 nan 8.310 nan 0.000 0.525 199 G N 1.325 110.148 108.800 0.039 0.000 2.199 199 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.254 199 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.254 199 G C -0.207 174.766 174.900 0.121 0.000 0.982 199 G CA 0.294 45.433 45.100 0.064 0.000 0.632 199 G HN 1.148 nan 8.290 nan 0.000 0.529 200 D N 0.453 120.934 120.400 0.134 0.000 2.478 200 D HA 0.786 5.426 4.640 -0.000 0.000 0.263 200 D C 0.467 176.860 176.300 0.154 0.000 1.153 200 D CA 0.200 54.338 54.000 0.229 0.000 1.038 200 D CB 1.416 42.349 40.800 0.223 0.000 1.120 200 D HN 1.096 nan 8.370 nan 0.000 0.564 201 S N -1.336 114.336 115.700 -0.046 0.000 2.661 201 S HA 0.274 4.744 4.470 -0.000 0.000 0.268 201 S C 0.159 174.250 174.600 -0.848 0.000 1.162 201 S CA -0.785 57.275 58.200 -0.233 0.000 0.817 201 S CB 0.694 63.832 63.200 -0.103 0.000 1.141 201 S HN 0.257 nan 8.310 nan 0.000 0.477 202 L N 0.699 121.461 121.223 -0.768 0.000 2.095 202 L HA 0.465 4.805 4.340 -0.000 0.000 0.204 202 L C 0.910 177.448 176.870 -0.552 0.000 1.080 202 L CA 1.573 55.908 54.840 -0.842 0.000 0.759 202 L CB -0.666 41.095 42.059 -0.498 0.000 0.914 202 L HN 0.715 nan 8.230 nan 0.000 0.439 203 R N -2.085 118.230 120.500 -0.308 0.000 2.680 203 R HA 0.412 4.752 4.340 -0.000 0.000 0.269 203 R C -1.157 175.224 176.300 0.135 0.000 1.026 203 R CA -0.442 55.648 56.100 -0.017 0.000 0.889 203 R CB 1.924 32.246 30.300 0.037 0.000 1.241 203 R HN -0.101 nan 8.270 nan 0.000 0.463 204 S N 1.631 117.487 115.700 0.260 0.000 2.473 204 S HA 0.344 4.814 4.470 -0.000 0.000 0.307 204 S C 0.712 175.366 174.600 0.090 0.000 1.094 204 S CA -0.606 57.705 58.200 0.184 0.000 1.070 204 S CB 1.209 64.495 63.200 0.143 0.000 1.019 204 S HN 0.654 nan 8.310 nan 0.000 0.480 205 M N 2.975 122.634 119.600 0.098 0.000 2.357 205 M HA 0.003 4.483 4.480 -0.000 0.000 0.266 205 M C 2.263 178.434 176.300 -0.215 0.000 1.095 205 M CA 0.960 56.298 55.300 0.064 0.000 1.156 205 M CB -0.328 32.452 32.600 0.300 0.000 1.365 205 M HN 0.802 nan 8.290 nan 0.000 0.447 206 S N -0.697 114.740 115.700 -0.437 0.000 2.406 206 S HA -0.083 4.387 4.470 -0.000 0.000 0.228 206 S C 0.644 174.826 174.600 -0.696 0.000 1.020 206 S CA 1.011 58.472 58.200 -1.232 0.000 0.965 206 S CB -0.078 62.435 63.200 -1.146 0.000 0.798 206 S HN 0.398 nan 8.310 nan 0.000 0.488 207 D N 1.022 121.216 120.400 -0.343 0.000 2.472 207 D HA 0.418 5.058 4.640 -0.000 0.000 0.248 207 D C -2.519 173.716 176.300 -0.108 0.000 1.271 207 D CA -2.131 51.740 54.000 -0.216 0.000 0.888 207 D CB 1.430 42.112 40.800 -0.196 0.000 1.337 207 D HN -0.078 nan 8.370 nan 0.000 0.526 208 P HA -0.096 nan 4.420 nan 0.000 0.218 208 P C 1.180 178.506 177.300 0.044 0.000 1.148 208 P CA 1.091 64.215 63.100 0.039 0.000 0.822 208 P CB 0.296 32.036 31.700 0.066 0.000 0.784 209 A N -0.244 122.589 122.820 0.022 0.000 2.121 209 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 209 A C 2.224 179.769 177.584 -0.065 0.000 1.154 209 A CA 1.531 53.580 52.037 0.020 0.000 0.679 209 A CB -1.144 17.886 19.000 0.050 0.000 0.795 209 A HN 0.133 nan 8.150 nan 0.000 0.458 210 K N -1.323 118.973 120.400 -0.174 0.000 2.127 210 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 210 K C 0.301 176.577 176.600 -0.540 0.000 1.047 210 K CA 1.930 57.970 56.287 -0.412 0.000 0.927 210 K CB -0.287 31.857 32.500 -0.594 0.000 0.716 210 K HN 0.551 nan 8.250 nan 0.000 0.450 211 Y N -0.877 119.428 120.300 0.008 0.000 2.720 211 Y HA 0.318 4.868 4.550 -0.000 0.000 0.268 211 Y C 0.915 176.823 175.900 0.013 0.000 1.142 211 Y CA -0.237 57.867 58.100 0.007 0.000 1.193 211 Y CB 1.056 39.510 38.460 -0.010 0.000 1.176 211 Y HN 0.278 nan 8.280 nan 0.000 0.542 212 G N -0.345 108.515 108.800 0.100 0.000 2.179 212 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 212 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 212 G C -0.220 174.735 174.900 0.092 0.000 0.977 212 G CA 0.033 45.183 45.100 0.084 0.000 0.641 212 G HN 0.278 nan 8.290 nan 0.000 0.533 213 D N 1.742 122.208 120.400 0.110 0.000 2.264 213 D HA 0.456 5.096 4.640 -0.000 0.000 0.249 213 D C -1.872 174.507 176.300 0.133 0.000 1.070 213 D CA -1.226 52.845 54.000 0.119 0.000 0.912 213 D CB 1.427 42.306 40.800 0.131 0.000 1.193 213 D HN 0.164 nan 8.370 nan 0.000 0.427 214 P HA 0.063 nan 4.420 nan 0.000 0.268 214 P C -0.147 177.280 177.300 0.213 0.000 1.205 214 P CA -0.148 63.063 63.100 0.185 0.000 0.771 214 P CB 0.783 32.597 31.700 0.189 0.000 0.858 215 D N -0.526 120.045 120.400 0.286 0.000 2.513 215 D HA 0.089 4.729 4.640 -0.000 0.000 0.222 215 D C 0.093 176.722 176.300 0.548 0.000 1.210 215 D CA 0.134 54.355 54.000 0.368 0.000 0.825 215 D CB -0.221 40.819 40.800 0.400 0.000 1.037 215 D HN 0.419 nan 8.370 nan 0.000 0.506 216 H N -0.792 118.433 119.070 0.257 0.000 3.046 216 H HA 0.073 4.629 4.556 -0.000 0.000 0.363 216 H C -0.804 174.624 175.328 0.166 0.000 1.203 216 H CA -0.587 55.541 56.048 0.133 0.000 1.169 216 H CB 1.354 30.949 29.762 -0.279 0.000 1.851 216 H HN -0.165 nan 8.280 nan 0.000 0.546 217 Y N 3.060 123.232 120.300 -0.214 0.000 2.256 217 Y HA -0.247 4.302 4.550 -0.000 0.000 0.288 217 Y C 2.426 178.383 175.900 0.094 0.000 1.155 217 Y CA 2.437 60.541 58.100 0.007 0.000 1.203 217 Y CB 0.165 38.608 38.460 -0.030 0.000 0.980 217 Y HN 0.573 nan 8.280 nan 0.000 0.530 218 S N -0.780 115.091 115.700 0.286 0.000 2.474 218 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 218 S C 1.419 176.044 174.600 0.043 0.000 0.997 218 S CA 0.960 59.251 58.200 0.151 0.000 0.949 218 S CB -0.328 62.983 63.200 0.185 0.000 0.766 218 S HN 0.507 nan 8.310 nan 0.000 0.517 219 K N 1.514 121.963 120.400 0.081 0.000 2.397 219 K HA 0.155 4.475 4.320 -0.000 0.000 0.202 219 K C 0.437 177.070 176.600 0.056 0.000 1.022 219 K CA -0.362 55.965 56.287 0.067 0.000 1.141 219 K CB 0.272 32.840 32.500 0.113 0.000 0.857 219 K HN 0.569 nan 8.250 nan 0.000 0.514 220 R N 0.564 121.044 120.500 -0.033 0.000 2.679 220 R HA -0.018 4.322 4.340 -0.000 0.000 0.268 220 R C -0.600 175.705 176.300 0.008 0.000 1.044 220 R CA -0.333 55.742 56.100 -0.043 0.000 1.105 220 R CB 0.129 30.255 30.300 -0.290 0.000 0.989 220 R HN -0.055 nan 8.270 nan 0.000 0.447 221 Y N 2.630 122.908 120.300 -0.037 0.000 2.402 221 Y HA 0.063 4.613 4.550 -0.000 0.000 0.333 221 Y C 0.700 176.569 175.900 -0.052 0.000 1.076 221 Y CA 0.479 58.567 58.100 -0.020 0.000 1.299 221 Y CB 1.229 39.702 38.460 0.022 0.000 1.197 221 Y HN 0.851 nan 8.280 nan 0.000 0.517 222 T N 1.305 115.457 114.554 -0.670 0.000 3.044 222 T HA 0.386 4.736 4.350 -0.000 0.000 0.260 222 T C 0.842 175.174 174.700 -0.614 0.000 1.019 222 T CA 0.158 61.954 62.100 -0.506 0.000 0.921 222 T CB -0.174 68.515 68.868 -0.298 0.000 1.053 222 T HN 0.717 nan 8.240 nan 0.000 0.533 223 G N 1.515 109.594 108.800 -1.202 0.000 2.509 223 G HA2 0.419 4.379 3.960 -0.000 0.000 0.269 223 G HA3 0.419 4.379 3.960 -0.000 0.000 0.269 223 G C 0.940 175.712 174.900 -0.213 0.000 1.416 223 G CA 0.222 44.946 45.100 -0.626 0.000 1.052 223 G HN 0.323 nan 8.290 nan 0.000 0.542 224 T N -2.606 111.983 114.554 0.058 0.000 3.001 224 T HA 0.204 4.554 4.350 -0.000 0.000 0.251 224 T C 0.945 175.771 174.700 0.208 0.000 1.040 224 T CA 0.014 62.185 62.100 0.119 0.000 0.985 224 T CB -0.017 68.888 68.868 0.062 0.000 1.011 224 T HN 0.458 nan 8.240 nan 0.000 0.509 225 Q N 1.742 121.730 119.800 0.312 0.000 2.428 225 Q HA 0.122 4.462 4.340 -0.000 0.000 0.276 225 Q C -0.007 176.099 176.000 0.177 0.000 1.059 225 Q CA 0.471 56.392 55.803 0.197 0.000 0.923 225 Q CB 0.076 28.887 28.738 0.122 0.000 1.283 225 Q HN 0.387 nan 8.270 nan 0.000 0.447 226 D N 1.243 121.709 120.400 0.110 0.000 2.689 226 D HA -0.240 4.400 4.640 -0.000 0.000 0.237 226 D C -0.997 175.404 176.300 0.168 0.000 1.148 226 D CA 1.185 55.268 54.000 0.137 0.000 0.656 226 D CB -1.646 39.224 40.800 0.116 0.000 1.050 226 D HN 0.891 nan 8.370 nan 0.000 0.426 227 N N -1.141 117.644 118.700 0.141 0.000 2.735 227 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 227 N C 0.816 176.410 175.510 0.140 0.000 1.083 227 N CA 1.527 54.653 53.050 0.128 0.000 0.703 227 N CB -1.200 37.363 38.487 0.127 0.000 1.005 227 N HN 0.962 nan 8.380 nan 0.000 0.550 228 G N -1.637 107.273 108.800 0.183 0.000 2.171 228 G HA2 0.134 4.094 3.960 -0.000 0.000 0.238 228 G HA3 0.134 4.094 3.960 -0.000 0.000 0.238 228 G C 0.785 175.855 174.900 0.283 0.000 1.039 228 G CA 0.535 45.752 45.100 0.196 0.000 0.759 228 G HN 1.571 nan 8.290 nan 0.000 0.501 229 G N -2.302 106.693 108.800 0.326 0.000 2.204 229 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.244 229 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.244 229 G C 1.644 176.659 174.900 0.192 0.000 1.062 229 G CA 1.359 46.623 45.100 0.274 0.000 0.798 229 G HN 2.153 nan 8.290 nan 0.000 0.496 230 V N -3.339 116.663 119.914 0.146 0.000 2.515 230 V HA -0.061 4.059 4.120 -0.000 0.000 0.250 230 V C 1.973 178.053 176.094 -0.022 0.000 1.058 230 V CA 2.507 64.841 62.300 0.058 0.000 1.064 230 V CB -0.647 31.173 31.823 -0.004 0.000 0.675 230 V HN 0.515 nan 8.190 nan 0.000 0.461 231 H N -0.689 118.474 119.070 0.155 0.000 2.539 231 H HA 0.443 4.999 4.556 -0.000 0.000 0.269 231 H C 1.682 177.073 175.328 0.105 0.000 0.980 231 H CA 0.861 56.992 56.048 0.138 0.000 1.152 231 H CB 0.131 29.954 29.762 0.100 0.000 1.407 231 H HN 0.436 nan 8.280 nan 0.000 0.564 232 I N -0.261 120.422 120.570 0.190 0.000 2.962 232 I HA -0.082 4.088 4.170 -0.000 0.000 0.246 232 I C 1.318 177.550 176.117 0.191 0.000 1.091 232 I CA 0.192 61.576 61.300 0.140 0.000 1.469 232 I CB 0.040 38.063 38.000 0.038 0.000 1.324 232 I HN 0.102 nan 8.210 nan 0.000 0.461 233 N N 1.336 120.178 118.700 0.236 0.000 2.573 233 N HA -0.102 4.638 4.740 -0.000 0.000 0.187 233 N C 1.850 177.593 175.510 0.388 0.000 1.107 233 N CA 1.268 54.515 53.050 0.328 0.000 0.918 233 N CB -0.312 38.370 38.487 0.325 0.000 0.966 233 N HN 0.386 nan 8.380 nan 0.000 0.448 234 S N -0.550 115.312 115.700 0.271 0.000 2.419 234 S HA -0.058 4.412 4.470 -0.000 0.000 0.233 234 S C 2.147 176.830 174.600 0.139 0.000 1.016 234 S CA 0.972 59.291 58.200 0.197 0.000 0.974 234 S CB -0.828 62.473 63.200 0.169 0.000 0.786 234 S HN 0.316 nan 8.310 nan 0.000 0.492 235 G N 2.087 110.982 108.800 0.159 0.000 2.469 235 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.220 235 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.220 235 G C 1.328 176.286 174.900 0.096 0.000 1.136 235 G CA 1.085 46.258 45.100 0.123 0.000 0.759 235 G HN 0.597 nan 8.290 nan 0.000 0.562 236 I N 0.632 121.286 120.570 0.140 0.000 2.252 236 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 236 I C 2.406 178.483 176.117 -0.067 0.000 1.102 236 I CA 0.528 61.896 61.300 0.113 0.000 1.385 236 I CB -0.065 38.113 38.000 0.297 0.000 1.064 236 I HN 0.070 nan 8.210 nan 0.000 0.414 237 I N 0.518 120.994 120.570 -0.157 0.000 2.333 237 I HA -0.178 3.992 4.170 -0.000 0.000 0.246 237 I C 2.152 178.182 176.117 -0.144 0.000 1.106 237 I CA 1.266 62.439 61.300 -0.211 0.000 1.411 237 I CB -1.671 36.196 38.000 -0.222 0.000 1.082 237 I HN 0.269 nan 8.210 nan 0.000 0.420 238 N N 1.487 120.144 118.700 -0.071 0.000 2.104 238 N HA -0.230 4.510 4.740 -0.000 0.000 0.190 238 N C 1.837 177.311 175.510 -0.061 0.000 1.024 238 N CA 1.286 54.309 53.050 -0.044 0.000 0.853 238 N CB -0.312 38.193 38.487 0.029 0.000 1.008 238 N HN 0.266 nan 8.380 nan 0.000 0.424 239 K N 1.161 121.511 120.400 -0.083 0.000 2.032 239 K HA 0.018 4.338 4.320 -0.000 0.000 0.209 239 K C 1.838 178.339 176.600 -0.165 0.000 1.048 239 K CA 1.425 57.631 56.287 -0.136 0.000 0.927 239 K CB -0.641 31.767 32.500 -0.153 0.000 0.712 239 K HN 0.123 nan 8.250 nan 0.000 0.441 240 A N 0.554 123.231 122.820 -0.239 0.000 1.883 240 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 240 A C 2.400 179.804 177.584 -0.300 0.000 1.186 240 A CA 2.344 54.149 52.037 -0.387 0.000 0.624 240 A CB -1.240 17.275 19.000 -0.809 0.000 0.822 240 A HN 0.457 nan 8.150 nan 0.000 0.444 241 A N -1.502 121.154 122.820 -0.273 0.000 1.877 241 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 241 A C 2.151 179.599 177.584 -0.228 0.000 1.186 241 A CA 1.742 53.588 52.037 -0.318 0.000 0.620 241 A CB -0.947 17.756 19.000 -0.497 0.000 0.822 241 A HN 0.787 nan 8.150 nan 0.000 0.443 242 Y N 0.569 120.660 120.300 -0.349 0.000 2.114 242 Y HA -0.245 4.305 4.550 -0.000 0.000 0.282 242 Y C 1.983 177.551 175.900 -0.553 0.000 1.165 242 Y CA 2.124 59.825 58.100 -0.665 0.000 1.148 242 Y CB -0.396 37.700 38.460 -0.606 0.000 0.972 242 Y HN 0.225 nan 8.280 nan 0.000 0.504 243 L N -0.464 120.547 121.223 -0.353 0.000 2.046 243 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 243 L C 2.482 179.163 176.870 -0.314 0.000 1.077 243 L CA 1.554 56.191 54.840 -0.338 0.000 0.747 243 L CB -0.589 41.375 42.059 -0.158 0.000 0.896 243 L HN 0.284 nan 8.230 nan 0.000 0.432 244 I N -0.953 119.482 120.570 -0.224 0.000 2.151 244 I HA -0.368 3.802 4.170 -0.000 0.000 0.243 244 I C 2.843 178.854 176.117 -0.177 0.000 1.080 244 I CA 1.682 62.907 61.300 -0.125 0.000 1.339 244 I CB -0.314 37.693 38.000 0.012 0.000 1.039 244 I HN 0.236 nan 8.210 nan 0.000 0.409 245 S N -0.238 115.304 115.700 -0.263 0.000 2.345 245 S HA -0.154 4.316 4.470 -0.000 0.000 0.219 245 S C 1.931 176.320 174.600 -0.352 0.000 1.031 245 S CA 1.208 59.263 58.200 -0.242 0.000 0.984 245 S CB 0.040 63.157 63.200 -0.138 0.000 0.874 245 S HN 0.365 nan 8.310 nan 0.000 0.451 246 Q N 0.151 119.562 119.800 -0.648 0.000 2.350 246 Q HA 0.332 4.672 4.340 -0.000 0.000 0.225 246 Q C 1.225 176.937 176.000 -0.481 0.000 0.878 246 Q CA 0.622 56.026 55.803 -0.664 0.000 0.935 246 Q CB 0.144 28.159 28.738 -1.204 0.000 1.099 246 Q HN 0.624 nan 8.270 nan 0.000 0.527 247 G N 0.213 108.754 108.800 -0.431 0.000 2.855 247 G HA2 0.113 4.073 3.960 -0.000 0.000 0.352 247 G HA3 0.113 4.073 3.960 -0.000 0.000 0.352 247 G C 0.133 174.913 174.900 -0.200 0.000 1.415 247 G CA 0.057 45.007 45.100 -0.250 0.000 0.871 247 G HN 0.796 nan 8.290 nan 0.000 0.543 248 G N -2.685 106.058 108.800 -0.095 0.000 2.361 248 G HA2 0.593 4.553 3.960 -0.000 0.000 0.331 248 G HA3 0.593 4.553 3.960 -0.000 0.000 0.331 248 G C -0.608 174.296 174.900 0.007 0.000 1.324 248 G CA 0.511 45.590 45.100 -0.035 0.000 0.984 248 G HN 1.768 nan 8.290 nan 0.000 0.586 249 T N 0.035 114.606 114.554 0.029 0.000 2.855 249 T HA 0.705 5.055 4.350 -0.000 0.000 0.281 249 T C -0.910 173.856 174.700 0.110 0.000 1.007 249 T CA -0.102 62.031 62.100 0.054 0.000 1.009 249 T CB 1.438 70.320 68.868 0.022 0.000 0.983 249 T HN 0.982 nan 8.240 nan 0.000 0.455 250 H N 1.107 120.174 119.070 -0.006 0.000 3.128 250 H HA 0.268 4.824 4.556 -0.000 0.000 0.336 250 H C -1.085 174.297 175.328 0.090 0.000 1.026 250 H CA -0.808 55.227 56.048 -0.022 0.000 1.376 250 H CB 0.059 29.849 29.762 0.045 0.000 1.882 250 H HN 0.686 nan 8.280 nan 0.000 0.479 251 Y N 3.040 123.156 120.300 -0.305 0.000 3.225 251 Y HA -0.229 4.321 4.550 -0.000 0.000 0.211 251 Y C 1.639 177.489 175.900 -0.082 0.000 1.223 251 Y CA 1.869 59.837 58.100 -0.221 0.000 1.284 251 Y CB -1.507 36.782 38.460 -0.285 0.000 1.367 251 Y HN 1.152 nan 8.280 nan 0.000 0.566 252 G N -1.576 107.240 108.800 0.027 0.000 2.168 252 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.257 252 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.257 252 G C -0.195 174.739 174.900 0.057 0.000 0.997 252 G CA 0.097 45.219 45.100 0.036 0.000 0.708 252 G HN 0.664 nan 8.290 nan 0.000 0.520 253 V N 0.703 120.668 119.914 0.084 0.000 2.448 253 V HA 0.652 4.772 4.120 -0.000 0.000 0.295 253 V C 0.441 176.581 176.094 0.078 0.000 1.025 253 V CA -0.417 61.936 62.300 0.088 0.000 0.859 253 V CB 1.874 33.770 31.823 0.123 0.000 0.988 253 V HN 0.291 nan 8.190 nan 0.000 0.431 254 S N 3.575 119.305 115.700 0.050 0.000 2.508 254 S HA 0.688 5.158 4.470 -0.000 0.000 0.284 254 S C -0.383 174.229 174.600 0.021 0.000 1.192 254 S CA -0.469 57.750 58.200 0.030 0.000 1.070 254 S CB 1.542 64.752 63.200 0.016 0.000 1.004 254 S HN 0.490 nan 8.310 nan 0.000 0.493 255 V N 3.830 123.745 119.914 0.002 0.000 2.531 255 V HA 0.362 4.481 4.120 -0.000 0.000 0.301 255 V C -0.385 175.680 176.094 -0.050 0.000 1.034 255 V CA -0.825 61.463 62.300 -0.021 0.000 0.865 255 V CB 1.840 33.642 31.823 -0.034 0.000 0.995 255 V HN 0.650 nan 8.190 nan 0.000 0.424 256 V N 3.961 123.847 119.914 -0.047 0.000 2.432 256 V HA 0.467 4.587 4.120 -0.000 0.000 0.271 256 V C 1.137 177.178 176.094 -0.089 0.000 1.046 256 V CA -0.083 62.180 62.300 -0.062 0.000 0.945 256 V CB 1.222 33.017 31.823 -0.046 0.000 0.992 256 V HN 0.992 nan 8.190 nan 0.000 0.471 257 G N 4.200 112.928 108.800 -0.120 0.000 2.406 257 G HA2 0.396 4.356 3.960 -0.000 0.000 0.251 257 G HA3 0.396 4.356 3.960 -0.000 0.000 0.251 257 G C 0.628 175.455 174.900 -0.122 0.000 1.271 257 G CA -0.339 44.669 45.100 -0.154 0.000 0.859 257 G HN 0.991 nan 8.290 nan 0.000 0.540 258 I N 0.205 120.703 120.570 -0.120 0.000 4.082 258 I HA 0.533 4.703 4.170 -0.000 0.000 0.337 258 I C 0.840 176.899 176.117 -0.096 0.000 1.352 258 I CA 0.066 61.298 61.300 -0.114 0.000 1.097 258 I CB -0.195 37.723 38.000 -0.137 0.000 1.048 258 I HN 0.882 nan 8.210 nan 0.000 0.393 259 G N 1.919 110.662 108.800 -0.095 0.000 2.699 259 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.686 259 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.686 259 G C 0.116 174.994 174.900 -0.037 0.000 1.301 259 G CA -0.213 44.845 45.100 -0.070 0.000 0.816 259 G HN 0.315 nan 8.290 nan 0.000 0.595 260 R N -0.007 120.468 120.500 -0.041 0.000 2.066 260 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 260 R C 2.164 178.482 176.300 0.030 0.000 1.131 260 R CA 1.918 57.998 56.100 -0.034 0.000 0.955 260 R CB -0.285 29.902 30.300 -0.188 0.000 0.851 260 R HN 0.639 nan 8.270 nan 0.000 0.432 261 D N 0.771 121.191 120.400 0.034 0.000 2.116 261 D HA -0.174 4.466 4.640 -0.000 0.000 0.193 261 D C 1.677 178.058 176.300 0.134 0.000 0.998 261 D CA 1.457 55.503 54.000 0.076 0.000 0.836 261 D CB -0.126 40.705 40.800 0.051 0.000 0.951 261 D HN 0.224 nan 8.370 nan 0.000 0.449 262 K N -0.111 120.354 120.400 0.109 0.000 2.103 262 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 262 K C 2.101 178.832 176.600 0.219 0.000 1.052 262 K CA 0.175 56.558 56.287 0.160 0.000 0.945 262 K CB -0.158 32.330 32.500 -0.020 0.000 0.722 262 K HN 0.045 nan 8.250 nan 0.000 0.443 263 L N 1.150 122.469 121.223 0.161 0.000 1.989 263 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 263 L C 2.141 179.194 176.870 0.305 0.000 1.071 263 L CA 2.242 57.204 54.840 0.203 0.000 0.749 263 L CB -1.092 41.008 42.059 0.069 0.000 0.890 263 L HN 0.173 nan 8.230 nan 0.000 0.431 264 G N -0.686 108.284 108.800 0.284 0.000 2.476 264 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 264 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 264 G C 1.697 177.002 174.900 0.675 0.000 1.164 264 G CA 1.069 46.476 45.100 0.512 0.000 0.768 264 G HN 0.453 nan 8.290 nan 0.000 0.560 265 K N -0.235 120.469 120.400 0.507 0.000 2.057 265 K HA 0.012 4.332 4.320 -0.000 0.000 0.207 265 K C 2.503 179.362 176.600 0.431 0.000 1.049 265 K CA 1.064 57.626 56.287 0.458 0.000 0.931 265 K CB -0.241 32.465 32.500 0.343 0.000 0.714 265 K HN 0.346 nan 8.250 nan 0.000 0.440 266 I N -0.154 120.671 120.570 0.425 0.000 2.202 266 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 266 I C 1.919 178.207 176.117 0.285 0.000 1.091 266 I CA 1.275 62.778 61.300 0.338 0.000 1.368 266 I CB -0.164 38.035 38.000 0.332 0.000 1.058 266 I HN 0.031 nan 8.210 nan 0.000 0.410 267 F N -0.503 119.609 119.950 0.270 0.000 2.259 267 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 267 F C 2.381 178.414 175.800 0.389 0.000 1.088 267 F CA 1.222 59.385 58.000 0.272 0.000 1.358 267 F CB -0.716 38.366 39.000 0.136 0.000 1.040 267 F HN 0.032 nan 8.300 nan 0.000 0.505 268 Y N 0.790 121.400 120.300 0.516 0.000 2.200 268 Y HA -0.204 4.346 4.550 -0.000 0.000 0.290 268 Y C 2.715 178.662 175.900 0.077 0.000 1.137 268 Y CA 1.754 59.962 58.100 0.181 0.000 1.163 268 Y CB -0.395 37.934 38.460 -0.219 0.000 0.988 268 Y HN -0.087 nan 8.280 nan 0.000 0.518 269 R N 0.183 120.764 120.500 0.135 0.000 2.081 269 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 269 R C 2.412 178.686 176.300 -0.043 0.000 1.131 269 R CA 1.384 57.489 56.100 0.009 0.000 0.960 269 R CB -0.617 29.751 30.300 0.113 0.000 0.856 269 R HN 0.423 nan 8.270 nan 0.000 0.436 270 A N 1.038 123.884 122.820 0.044 0.000 1.873 270 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 270 A C 2.059 179.630 177.584 -0.022 0.000 1.193 270 A CA 1.640 53.704 52.037 0.045 0.000 0.629 270 A CB -0.798 18.135 19.000 -0.111 0.000 0.826 270 A HN 0.402 nan 8.150 nan 0.000 0.447 271 L N 0.206 121.399 121.223 -0.049 0.000 2.046 271 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 271 L C 2.620 179.368 176.870 -0.204 0.000 1.077 271 L CA 2.886 57.677 54.840 -0.081 0.000 0.747 271 L CB -0.654 41.384 42.059 -0.035 0.000 0.896 271 L HN 0.577 nan 8.230 nan 0.000 0.432 272 T N -5.057 109.280 114.554 -0.362 0.000 3.065 272 T HA 0.022 4.372 4.350 -0.000 0.000 0.252 272 T C 1.660 176.169 174.700 -0.319 0.000 1.099 272 T CA 0.689 62.553 62.100 -0.394 0.000 1.063 272 T CB 0.302 68.796 68.868 -0.622 0.000 0.948 272 T HN 0.265 nan 8.240 nan 0.000 0.506 273 Q N -1.153 118.425 119.800 -0.369 0.000 2.471 273 Q HA 0.392 4.732 4.340 -0.000 0.000 0.259 273 Q C 0.596 176.206 176.000 -0.650 0.000 0.850 273 Q CA 0.397 55.848 55.803 -0.587 0.000 0.981 273 Q CB 0.538 28.754 28.738 -0.870 0.000 1.180 273 Q HN 0.620 nan 8.270 nan 0.000 0.571 274 Y N -1.094 119.152 120.300 -0.090 0.000 2.589 274 Y HA 0.377 4.927 4.550 -0.000 0.000 0.271 274 Y C 0.267 176.124 175.900 -0.072 0.000 1.107 274 Y CA -0.445 57.608 58.100 -0.079 0.000 1.273 274 Y CB 0.611 39.017 38.460 -0.090 0.000 1.266 274 Y HN -0.121 nan 8.280 nan 0.000 0.504 275 L N 1.513 122.770 121.223 0.057 0.000 2.439 275 L HA 0.292 4.632 4.340 -0.000 0.000 0.269 275 L C 0.678 177.549 176.870 0.002 0.000 1.179 275 L CA 0.051 54.906 54.840 0.025 0.000 0.828 275 L CB 0.683 42.751 42.059 0.016 0.000 1.106 275 L HN 0.186 nan 8.230 nan 0.000 0.467 276 T N -1.721 112.837 114.554 0.006 0.000 2.888 276 T HA 0.426 4.776 4.350 -0.000 0.000 0.288 276 T C -2.265 172.432 174.700 -0.005 0.000 1.063 276 T CA -1.870 60.228 62.100 -0.004 0.000 1.010 276 T CB 1.916 70.785 68.868 0.002 0.000 1.214 276 T HN 0.222 nan 8.240 nan 0.000 0.533 277 P HA -0.030 nan 4.420 nan 0.000 0.217 277 P C 1.170 178.469 177.300 -0.002 0.000 1.148 277 P CA 1.384 64.476 63.100 -0.014 0.000 0.828 277 P CB -0.125 31.568 31.700 -0.012 0.000 0.783 278 T N -5.984 108.574 114.554 0.007 0.000 3.174 278 T HA 0.252 4.602 4.350 -0.000 0.000 0.269 278 T C 0.507 175.223 174.700 0.026 0.000 1.017 278 T CA -0.395 61.714 62.100 0.015 0.000 0.899 278 T CB -0.706 68.169 68.868 0.011 0.000 1.077 278 T HN -0.197 nan 8.240 nan 0.000 0.552 279 S N 4.070 119.790 115.700 0.033 0.000 2.546 279 S HA 0.245 4.715 4.470 -0.000 0.000 0.290 279 S C 0.644 175.296 174.600 0.088 0.000 1.290 279 S CA -0.491 57.737 58.200 0.048 0.000 1.069 279 S CB 0.050 63.277 63.200 0.046 0.000 0.846 279 S HN 0.871 nan 8.310 nan 0.000 0.495 280 N N 1.357 120.111 118.700 0.090 0.000 2.604 280 N HA 0.366 5.106 4.740 -0.000 0.000 0.297 280 N C 0.416 176.092 175.510 0.276 0.000 1.266 280 N CA -0.878 52.259 53.050 0.145 0.000 0.961 280 N CB -0.204 38.321 38.487 0.063 0.000 1.166 280 N HN 0.272 nan 8.380 nan 0.000 0.601 281 F N -0.571 119.411 119.950 0.054 0.000 2.161 281 F HA -0.077 4.450 4.527 -0.000 0.000 0.300 281 F C 2.667 178.424 175.800 -0.071 0.000 1.089 281 F CA 0.918 58.947 58.000 0.050 0.000 1.282 281 F CB -1.169 37.887 39.000 0.092 0.000 1.010 281 F HN 0.581 nan 8.300 nan 0.000 0.485 282 S N -0.616 115.129 115.700 0.075 0.000 2.382 282 S HA -0.203 4.267 4.470 -0.000 0.000 0.228 282 S C 1.970 176.500 174.600 -0.117 0.000 1.027 282 S CA 1.310 59.466 58.200 -0.074 0.000 0.991 282 S CB -0.155 62.998 63.200 -0.078 0.000 0.823 282 S HN 0.488 nan 8.310 nan 0.000 0.469 283 Q N -0.051 119.715 119.800 -0.056 0.000 2.123 283 Q HA -0.020 4.320 4.340 -0.000 0.000 0.199 283 Q C 2.168 178.094 176.000 -0.124 0.000 0.966 283 Q CA 1.169 56.925 55.803 -0.079 0.000 0.845 283 Q CB -0.269 28.454 28.738 -0.025 0.000 0.907 283 Q HN 0.465 nan 8.270 nan 0.000 0.439 284 L N 1.215 122.382 121.223 -0.093 0.000 2.042 284 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 284 L C 2.356 178.958 176.870 -0.447 0.000 1.076 284 L CA 1.821 56.567 54.840 -0.157 0.000 0.749 284 L CB -0.472 41.580 42.059 -0.012 0.000 0.893 284 L HN 0.074 nan 8.230 nan 0.000 0.432 285 R N -0.416 119.668 120.500 -0.693 0.000 2.094 285 R HA -0.214 4.126 4.340 -0.000 0.000 0.239 285 R C 2.122 178.034 176.300 -0.646 0.000 1.137 285 R CA 1.771 57.151 56.100 -1.200 0.000 0.943 285 R CB -0.533 29.181 30.300 -0.977 0.000 0.850 285 R HN 0.530 nan 8.270 nan 0.000 0.433 286 A N 0.582 123.157 122.820 -0.408 0.000 1.933 286 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 286 A C 2.358 179.742 177.584 -0.334 0.000 1.175 286 A CA 1.699 53.552 52.037 -0.308 0.000 0.628 286 A CB -0.692 18.171 19.000 -0.228 0.000 0.814 286 A HN 0.576 nan 8.150 nan 0.000 0.444 287 A N -0.177 122.459 122.820 -0.306 0.000 1.902 287 A HA 0.174 4.494 4.320 -0.000 0.000 0.217 287 A C 2.493 179.919 177.584 -0.264 0.000 1.181 287 A CA 2.071 53.946 52.037 -0.269 0.000 0.623 287 A CB -0.959 17.981 19.000 -0.100 0.000 0.818 287 A HN 1.031 nan 8.150 nan 0.000 0.443 288 A N -0.766 121.857 122.820 -0.329 0.000 1.929 288 A HA 0.081 4.401 4.320 -0.000 0.000 0.216 288 A C 2.216 179.696 177.584 -0.174 0.000 1.176 288 A CA 1.567 53.424 52.037 -0.301 0.000 0.628 288 A CB -0.798 17.970 19.000 -0.388 0.000 0.816 288 A HN 0.339 nan 8.150 nan 0.000 0.444 289 V N -0.115 119.669 119.914 -0.218 0.000 2.295 289 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 289 V C 2.769 178.777 176.094 -0.142 0.000 1.049 289 V CA 2.396 64.610 62.300 -0.144 0.000 1.024 289 V CB -0.655 31.067 31.823 -0.168 0.000 0.648 289 V HN 0.704 nan 8.190 nan 0.000 0.447 290 Q N 0.378 120.025 119.800 -0.255 0.000 2.084 290 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 290 Q C 2.328 178.231 176.000 -0.163 0.000 0.978 290 Q CA 2.384 57.994 55.803 -0.321 0.000 0.844 290 Q CB -0.504 27.804 28.738 -0.716 0.000 0.898 290 Q HN 0.617 nan 8.270 nan 0.000 0.426 291 S N 0.190 115.845 115.700 -0.075 0.000 2.356 291 S HA -0.153 4.317 4.470 -0.000 0.000 0.223 291 S C 1.952 176.607 174.600 0.092 0.000 1.032 291 S CA 1.110 59.382 58.200 0.119 0.000 1.005 291 S CB -0.710 62.572 63.200 0.137 0.000 0.867 291 S HN 0.608 nan 8.310 nan 0.000 0.449 292 A N 1.207 124.087 122.820 0.101 0.000 1.972 292 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 292 A C 2.304 179.989 177.584 0.167 0.000 1.169 292 A CA 1.992 54.158 52.037 0.215 0.000 0.635 292 A CB -1.232 17.884 19.000 0.193 0.000 0.810 292 A HN 0.482 nan 8.150 nan 0.000 0.446 293 T N 0.329 114.922 114.554 0.064 0.000 2.737 293 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 293 T C 1.509 176.219 174.700 0.016 0.000 1.038 293 T CA 1.483 63.603 62.100 0.034 0.000 1.144 293 T CB -0.435 68.424 68.868 -0.015 0.000 0.866 293 T HN 0.484 nan 8.240 nan 0.000 0.434 294 D N 1.150 121.557 120.400 0.011 0.000 2.158 294 D HA -0.050 4.590 4.640 -0.000 0.000 0.197 294 D C 2.023 178.278 176.300 -0.076 0.000 0.995 294 D CA 0.961 54.961 54.000 0.001 0.000 0.846 294 D CB -0.266 40.567 40.800 0.055 0.000 0.941 294 D HN 0.343 nan 8.370 nan 0.000 0.456 295 L N -1.533 119.590 121.223 -0.167 0.000 2.202 295 L HA -0.033 4.306 4.340 -0.000 0.000 0.205 295 L C 1.330 177.822 176.870 -0.630 0.000 1.083 295 L CA 0.678 55.223 54.840 -0.491 0.000 0.790 295 L CB 0.022 41.605 42.059 -0.794 0.000 0.942 295 L HN 0.017 nan 8.230 nan 0.000 0.452 296 Y N -0.764 119.558 120.300 0.035 0.000 2.499 296 Y HA 0.514 5.064 4.550 -0.000 0.000 0.253 296 Y C 0.958 176.869 175.900 0.018 0.000 1.105 296 Y CA -0.177 57.939 58.100 0.027 0.000 1.240 296 Y CB 0.615 39.093 38.460 0.030 0.000 1.289 296 Y HN 0.046 nan 8.280 nan 0.000 0.534 297 G N 0.619 109.487 108.800 0.112 0.000 2.719 297 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.686 297 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.686 297 G C 0.681 175.622 174.900 0.068 0.000 1.201 297 G CA -0.143 45.000 45.100 0.071 0.000 0.768 297 G HN 0.434 nan 8.290 nan 0.000 0.629 298 S N -1.034 114.688 115.700 0.036 0.000 2.447 298 S HA -0.048 4.422 4.470 -0.000 0.000 0.233 298 S C 2.042 176.655 174.600 0.023 0.000 1.006 298 S CA 2.261 60.475 58.200 0.022 0.000 0.957 298 S CB -0.230 62.973 63.200 0.004 0.000 0.773 298 S HN 2.207 nan 8.310 nan 0.000 0.507 299 T N 0.493 115.063 114.554 0.026 0.000 3.206 299 T HA 0.327 4.677 4.350 -0.000 0.000 0.253 299 T C 0.655 175.371 174.700 0.027 0.000 1.042 299 T CA 0.001 62.113 62.100 0.021 0.000 0.931 299 T CB -0.388 68.489 68.868 0.016 0.000 1.029 299 T HN 0.508 nan 8.240 nan 0.000 0.564 300 S N 0.637 116.363 115.700 0.043 0.000 2.600 300 S HA 0.197 4.667 4.470 -0.000 0.000 0.265 300 S C 1.294 175.903 174.600 0.014 0.000 1.325 300 S CA -0.512 57.714 58.200 0.042 0.000 1.002 300 S CB 1.347 64.602 63.200 0.093 0.000 0.921 300 S HN 0.220 nan 8.310 nan 0.000 0.554 301 Q N 0.654 120.447 119.800 -0.012 0.000 2.170 301 Q HA -0.113 4.227 4.340 -0.000 0.000 0.203 301 Q C 1.615 177.588 176.000 -0.045 0.000 0.976 301 Q CA 2.032 57.816 55.803 -0.032 0.000 0.858 301 Q CB -0.496 28.212 28.738 -0.050 0.000 0.907 301 Q HN 0.877 nan 8.270 nan 0.000 0.433 302 E N -0.973 119.180 120.200 -0.079 0.000 2.051 302 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 302 E C 1.965 178.574 176.600 0.014 0.000 0.991 302 E CA 1.461 57.801 56.400 -0.100 0.000 0.799 302 E CB -0.243 29.278 29.700 -0.298 0.000 0.748 302 E HN 0.183 nan 8.360 nan 0.000 0.449 303 V N 1.104 121.049 119.914 0.050 0.000 2.343 303 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 303 V C 2.242 178.359 176.094 0.038 0.000 1.051 303 V CA 1.830 64.162 62.300 0.054 0.000 1.036 303 V CB -0.911 30.940 31.823 0.047 0.000 0.654 303 V HN 0.361 nan 8.190 nan 0.000 0.451 304 A N -0.343 122.491 122.820 0.024 0.000 1.908 304 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 304 A C 2.483 180.084 177.584 0.029 0.000 1.181 304 A CA 2.429 54.478 52.037 0.021 0.000 0.627 304 A CB -0.702 18.303 19.000 0.009 0.000 0.818 304 A HN 0.517 nan 8.150 nan 0.000 0.445 305 S N -0.619 115.093 115.700 0.021 0.000 2.387 305 S HA -0.086 4.384 4.470 -0.000 0.000 0.226 305 S C 1.889 176.527 174.600 0.064 0.000 1.026 305 S CA 1.194 59.405 58.200 0.020 0.000 0.972 305 S CB -0.391 62.800 63.200 -0.015 0.000 0.814 305 S HN 0.347 nan 8.310 nan 0.000 0.477 306 V N 2.343 122.319 119.914 0.104 0.000 2.287 306 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 306 V C 2.296 178.557 176.094 0.279 0.000 1.053 306 V CA 1.707 64.136 62.300 0.216 0.000 1.027 306 V CB -0.589 31.349 31.823 0.192 0.000 0.646 306 V HN 0.449 nan 8.190 nan 0.000 0.447 307 K N -0.570 119.922 120.400 0.153 0.000 2.032 307 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 307 K C 2.328 179.012 176.600 0.140 0.000 1.048 307 K CA 1.439 57.803 56.287 0.128 0.000 0.927 307 K CB -0.289 32.244 32.500 0.056 0.000 0.712 307 K HN 0.405 nan 8.250 nan 0.000 0.441 308 Q N 0.203 120.061 119.800 0.098 0.000 2.084 308 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 308 Q C 2.228 178.278 176.000 0.083 0.000 0.978 308 Q CA 1.582 57.432 55.803 0.079 0.000 0.844 308 Q CB -0.303 28.463 28.738 0.047 0.000 0.898 308 Q HN 0.346 nan 8.270 nan 0.000 0.426 309 A N 0.015 122.874 122.820 0.064 0.000 1.877 309 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 309 A C 1.916 179.456 177.584 -0.074 0.000 1.186 309 A CA 1.199 53.218 52.037 -0.030 0.000 0.620 309 A CB -0.818 18.117 19.000 -0.108 0.000 0.822 309 A HN 0.281 nan 8.150 nan 0.000 0.443 310 F N 0.413 120.384 119.950 0.034 0.000 2.186 310 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 310 F C 2.093 177.899 175.800 0.010 0.000 1.090 310 F CA 1.456 59.462 58.000 0.011 0.000 1.307 310 F CB -0.295 38.694 39.000 -0.019 0.000 1.019 310 F HN 0.179 nan 8.300 nan 0.000 0.489 311 D N 0.283 120.794 120.400 0.185 0.000 2.116 311 D HA -0.204 4.436 4.640 -0.000 0.000 0.193 311 D C 2.358 178.739 176.300 0.136 0.000 0.998 311 D CA 1.538 55.613 54.000 0.125 0.000 0.836 311 D CB -0.652 40.210 40.800 0.104 0.000 0.951 311 D HN 0.221 nan 8.370 nan 0.000 0.449 312 A N 0.391 123.305 122.820 0.157 0.000 1.978 312 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 312 A C 2.130 179.925 177.584 0.351 0.000 1.170 312 A CA 1.855 54.044 52.037 0.253 0.000 0.636 312 A CB -0.476 18.683 19.000 0.266 0.000 0.810 312 A HN 0.265 nan 8.150 nan 0.000 0.448 313 V N -3.896 116.127 119.914 0.182 0.000 3.514 313 V HA 0.552 4.672 4.120 -0.000 0.000 0.301 313 V C 1.172 177.039 176.094 -0.378 0.000 1.346 313 V CA 0.384 62.719 62.300 0.059 0.000 1.156 313 V CB -0.966 30.890 31.823 0.056 0.000 1.029 313 V HN 1.446 nan 8.190 nan 0.000 0.428 314 G N 0.310 108.909 108.800 -0.336 0.000 2.198 314 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.260 314 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.260 314 G C 0.012 174.814 174.900 -0.164 0.000 1.025 314 G CA 0.308 45.200 45.100 -0.346 0.000 0.769 314 G HN 0.911 nan 8.290 nan 0.000 0.507 315 V N 0.204 120.080 119.914 -0.064 0.000 2.328 315 V HA 0.553 4.673 4.120 -0.000 0.000 0.278 315 V C 0.465 176.543 176.094 -0.026 0.000 1.021 315 V CA -0.422 61.831 62.300 -0.079 0.000 0.838 315 V CB 1.417 33.332 31.823 0.153 0.000 0.999 315 V HN 0.347 nan 8.190 nan 0.000 0.447 316 K N 0.000 120.332 120.400 -0.114 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.237 56.287 -0.084 0.000 0.838 316 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543